#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:56:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179871 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/67/7016726.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_7016726
loop_
_publ_author_name
'Escuer, Albert'
'Vlahopoulou, Gina'
'Mautner, Franz A.'
_publ_section_title
;
 Use of 6-methylpyridine-2-carbaldehydeoxime in nickel(ii) carboxylate
 chemistry: synthetic, structural and magnetic properties of penta and
 hexanuclear complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10109
_journal_page_last               10116
_journal_paper_doi               10.1039/c1dt10657k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C84 H72 N12 Ni6 O18'
_chemical_formula_sum            'C84 H72 N12 Ni6 O18'
_chemical_formula_weight         1889.68
_chemical_name_common            Ni6-benzoato-cluster
_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-97
_cell_angle_alpha                114.766(2)
_cell_angle_beta                 100.937(3)
_cell_angle_gamma                99.045(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0616(12)
_cell_length_b                   12.9951(6)
_cell_length_c                   15.3500(7)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     2068.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker PII CCD'
_diffrn_measurement_method       \wscans
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7035
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0341
_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)+(0.0396P)²+2.5854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                5740
_reflns_number_total             7035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10657k.txt
_cod_data_source_block           TZ328C-K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7016726
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
Ni1 Ni 0.52990(3) 0.50036(3) 0.31726(3) 0.01780(10) Uani 1 1 d .
Ni2 Ni 0.72187(3) 0.49183(3) 0.61751(3) 0.01797(10) Uani 1 1 d .
Ni3 Ni 0.69352(3) 0.70723(3) 0.54954(3) 0.01768(10) Uani 1 1 d .
N1 N 0.5565(2) 0.3441(2) 0.20458(19) 0.0212(6) Uani 1 1 d .
N2 N 0.6585(2) 0.4685(2) 0.40189(18) 0.0176(5) Uani 1 1 d .
N3 N 0.5761(2) 0.3527(2) 0.54457(19) 0.0188(5) Uani 1 1 d .
N4 N 0.7960(2) 0.3521(2) 0.5432(2) 0.0216(6) Uani 1 1 d .
N5 N 0.63302(19) 0.6939(2) 0.66107(19) 0.0186(5) Uani 1 1 d .
N6 N 0.6774(2) 0.8871(2) 0.6365(2) 0.0228(6) Uani 1 1 d .
O1 O 0.38287(17) 0.40362(17) 0.32645(16) 0.0213(5) Uani 1 1 d .
O2 O 0.71164(16) 0.53893(17) 0.50032(15) 0.0182(4) Uani 1 1 d .
O3 O 0.75222(17) 0.45986(19) 0.73806(16) 0.0247(5) Uani 1 1 d .
O4 O 0.42207(17) 0.54658(19) 0.22886(16) 0.0231(5) Uani 1 1 d .
O5 O 0.86274(17) 0.63388(19) 0.70109(17) 0.0249(5) Uani 1 1 d .
O6 O 0.53135(16) 0.64346(17) 0.44311(15) 0.0193(4) Uani 1 1 d .
O7 O 0.66156(17) 0.59810(18) 0.29462(16) 0.0238(5) Uani 1 1 d .
O8 O 0.77099(17) 0.73212(18) 0.45047(16) 0.0216(5) Uani 1 1 d .
O9 O 0.85869(17) 0.77061(18) 0.64674(16) 0.0219(5) Uani 1 1 d .
C1 C 0.3944(3) 0.3041(3) 0.0634(3) 0.0348(8) Uani 1 1 d .
H1A H 0.3410 0.3148 0.1054 0.052 Uiso 1 1 calc R
H1B H 0.3535 0.2403 -0.0040 0.052 Uiso 1 1 calc R
H1C H 0.4209 0.3770 0.0597 0.052 Uiso 1 1 calc R
C2 C 0.4973(3) 0.2739(3) 0.1076(2) 0.0258(7) Uani 1 1 d .
C3 C 0.5301(3) 0.1735(3) 0.0497(3) 0.0321(8) Uani 1 1 d .
H3 H 0.4864 0.1242 -0.0183 0.039 Uiso 1 1 calc R
C4 C 0.6261(3) 0.1464(3) 0.0916(3) 0.0351(8) Uani 1 1 d .
H4 H 0.6500 0.0796 0.0527 0.042 Uiso 1 1 calc R
C5 C 0.6867(3) 0.2185(3) 0.1913(3) 0.0297(8) Uani 1 1 d .
H5 H 0.7533 0.2023 0.2218 0.036 Uiso 1 1 calc R
C6 C 0.6490(3) 0.3150(3) 0.2464(2) 0.0220(7) Uani 1 1 d .
C7 C 0.7058(3) 0.3889(3) 0.3528(2) 0.0212(7) Uani 1 1 d .
H7 H 0.7756 0.3788 0.3851 0.025 Uiso 1 1 calc R
C8 C 1.0023(3) 0.4603(3) 0.6135(3) 0.0396(9) Uani 1 1 d .
H8A H 0.9917 0.5262 0.6003 0.059 Uiso 1 1 calc R
H8B H 1.0788 0.4471 0.6071 0.059 Uiso 1 1 calc R
H8C H 0.9985 0.4787 0.6814 0.059 Uiso 1 1 calc R
C9 C 0.9080(3) 0.3523(3) 0.5399(3) 0.0287(8) Uani 1 1 d .
C10 C 0.9334(3) 0.2554(3) 0.4707(3) 0.0339(9) Uani 1 1 d .
H10 H 1.0120 0.2582 0.4688 0.041 Uiso 1 1 calc R
C11 C 0.8454(3) 0.1554(3) 0.4049(3) 0.0344(9) Uani 1 1 d .
H11 H 0.8624 0.0894 0.3570 0.041 Uiso 1 1 calc R
C12 C 0.7311(3) 0.1528(3) 0.4098(3) 0.0285(7) Uani 1 1 d .
H12 H 0.6686 0.0846 0.3664 0.034 Uiso 1 1 calc R
C13 C 0.7106(3) 0.2523(3) 0.4796(2) 0.0213(7) Uani 1 1 d .
C14 C 0.5917(3) 0.2544(3) 0.4869(2) 0.0214(7) Uani 1 1 d .
H14 H 0.5283 0.1855 0.4502 0.026 Uiso 1 1 calc R
C15 C 0.7031(4) 0.9688(4) 0.5230(3) 0.0548(12) Uani 1 1 d .
H15A H 0.7545 0.9177 0.5010 0.082 Uiso 1 1 calc R
H15B H 0.7360 1.0456 0.5280 0.082 Uiso 1 1 calc R
H15C H 0.6253 0.9330 0.4743 0.082 Uiso 1 1 calc R
C16 C 0.6930(3) 0.9841(3) 0.6235(3) 0.0343(8) Uani 1 1 d .
C17 C 0.6957(3) 1.0926(3) 0.6970(3) 0.0422(10) Uani 1 1 d .
H17 H 0.7123 1.1602 0.6871 0.051 Uiso 1 1 calc R
C18 C 0.6744(3) 1.1025(3) 0.7845(3) 0.0369(9) Uani 1 1 d .
H18 H 0.6758 1.1767 0.8357 0.044 Uiso 1 1 calc R
C19 C 0.6511(3) 1.0033(3) 0.7966(3) 0.0299(8) Uani 1 1 d .
H19 H 0.6330 1.0072 0.8553 0.036 Uiso 1 1 calc R
C20 C 0.6542(2) 0.8972(3) 0.7218(2) 0.0232(7) Uani 1 1 d .
C21 C 0.6303(3) 0.7895(3) 0.7320(2) 0.0244(7) Uani 1 1 d .
H21 H 0.6131 0.7908 0.7903 0.029 Uiso 1 1 calc R
C22 C 0.7475(2) 0.6833(3) 0.3569(2) 0.0208(7) Uani 1 1 d .
C23 C 0.8297(3) 0.7324(3) 0.3125(3) 0.0255(7) Uani 1 1 d .
C24 C 0.8166(3) 0.6731(3) 0.2112(3) 0.0455(10) Uani 1 1 d .
H24 H 0.7557 0.6027 0.1708 0.055 Uiso 1 1 calc R
C25 C 0.8913(4) 0.7144(4) 0.1664(3) 0.0518(11) Uani 1 1 d .
H25 H 0.8819 0.6721 0.0966 0.062 Uiso 1 1 calc R
C26 C 0.9783(3) 0.8168(3) 0.2248(3) 0.0422(10) Uani 1 1 d .
H26 H 1.0302 0.8451 0.1955 0.051 Uiso 1 1 calc R
C27 C 0.9909(3) 0.8787(4) 0.3256(3) 0.0408(9) Uani 1 1 d .
H27 H 1.0495 0.9511 0.3650 0.049 Uiso 1 1 calc R
C28 C 0.9180(3) 0.8360(3) 0.3702(3) 0.0328(8) Uani 1 1 d .
H28 H 0.9288 0.8778 0.4402 0.039 Uiso 1 1 calc R
C29 C 0.8957(3) 0.7352(3) 0.7088(2) 0.0236(7) Uani 1 1 d .
C30 C 0.9868(3) 0.8237(3) 0.8049(3) 0.0289(8) Uani 1 1 d .
C31 C 1.0360(3) 0.9347(3) 0.8172(3) 0.0340(8) Uani 1 1 d .
H31 H 1.0144 0.9533 0.7638 0.041 Uiso 1 1 calc R
C32 C 1.1164(3) 1.0188(3) 0.9068(3) 0.0420(9) Uani 1 1 d .
H32 H 1.1505 1.0939 0.9139 0.050 Uiso 1 1 calc R
C33 C 1.1467(3) 0.9942(4) 0.9850(3) 0.0459(10) Uani 1 1 d .
H33 H 1.2008 1.0524 1.0466 0.055 Uiso 1 1 calc R
C34 C 1.0979(4) 0.8833(4) 0.9740(3) 0.0472(10) Uani 1 1 d .
H34 H 1.1186 0.8663 1.0284 0.057 Uiso 1 1 calc R
C35 C 1.0193(3) 0.7973(3) 0.8842(3) 0.0363(8) Uani 1 1 d .
H35 H 0.9879 0.7213 0.8766 0.044 Uiso 1 1 calc R
C36 C 0.3175(3) 0.5527(3) 0.2139(2) 0.0214(7) Uani 1 1 d .
C37 C 0.2717(3) 0.5772(3) 0.1279(2) 0.0226(7) Uani 1 1 d .
C38 C 0.3403(3) 0.5827(3) 0.0654(3) 0.0270(7) Uani 1 1 d .
H38 H 0.4167 0.5717 0.0776 0.032 Uiso 1 1 calc R
C39 C 0.2981(3) 0.6038(3) -0.0138(3) 0.0333(8) Uani 1 1 d .
H39 H 0.3454 0.6067 -0.0561 0.040 Uiso 1 1 calc R
C40 C 0.1878(3) 0.6208(3) -0.0321(3) 0.0319(8) Uani 1 1 d .
H40 H 0.1588 0.6346 -0.0871 0.038 Uiso 1 1 calc R
C41 C 0.1194(3) 0.6176(3) 0.0303(3) 0.0308(8) Uani 1 1 d .
H41 H 0.0441 0.6311 0.0190 0.037 Uiso 1 1 calc R
C42 C 0.1605(3) 0.5948(3) 0.1094(2) 0.0263(7) Uani 1 1 d .
H42 H 0.1126 0.5912 0.1511 0.032 Uiso 1 1 calc R
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
O4 Ni1 N2 171.06(9) . .
O4 Ni1 O6 91.33(8) . .
N2 Ni1 O6 89.11(9) . .
O4 Ni1 O7 84.35(8) . .
N2 Ni1 O7 86.71(9) . .
O6 Ni1 O7 91.20(8) . .
O4 Ni1 O1 88.67(8) . .
N2 Ni1 O1 100.26(9) . .
O6 Ni1 O1 90.24(8) . .
O7 Ni1 O1 172.90(8) . .
O4 Ni1 N1 100.44(9) . .
N2 Ni1 N1 78.98(10) . .
O6 Ni1 N1 168.09(9) . .
O7 Ni1 N1 88.18(9) . .
O1 Ni1 N1 91.84(8) . .
O5 Ni2 O1 88.57(8) . 2_666
O5 Ni2 O3 85.30(9) . .
O1 Ni2 O3 91.59(8) 2_666 .
O5 Ni2 N3 175.08(9) . .
O1 Ni2 N3 88.27(9) 2_666 .
O3 Ni2 N3 91.01(9) . .
O5 Ni2 O2 87.91(8) . .
O1 Ni2 O2 90.26(8) 2_666 .
O3 Ni2 O2 172.92(8) . .
N3 Ni2 O2 95.87(9) . .
O5 Ni2 N4 104.15(9) . .
O1 Ni2 N4 167.25(9) 2_666 .
O3 Ni2 N4 88.58(9) . .
N3 Ni2 N4 78.98(9) . .
O2 Ni2 N4 91.12(8) . .
O8 Ni3 N5 173.56(9) . .
O8 Ni3 O9 86.29(8) . .
N5 Ni3 O9 87.49(9) . .
O8 Ni3 O2 91.89(8) . .
N5 Ni3 O2 89.76(9) . .
O9 Ni3 O2 89.80(8) . .
O8 Ni3 O6 89.61(8) . .
N5 Ni3 O6 96.61(9) . .
O9 Ni3 O6 175.89(8) . .
O2 Ni3 O6 89.96(8) . .
O8 Ni3 N6 99.89(9) . .
N5 Ni3 N6 77.81(10) . .
O9 Ni3 N6 84.30(9) . .
O2 Ni3 N6 166.43(9) . .
O6 Ni3 N6 96.80(8) . .
C2 N1 C6 118.6(3) . .
C2 N1 Ni1 131.8(2) . .
C6 N1 Ni1 109.6(2) . .
C7 N2 O2 118.4(2) . .
C7 N2 Ni1 115.7(2) . .
O2 N2 Ni1 124.50(17) . .
C14 N3 O6 119.1(2) . 2_666
C14 N3 Ni2 115.97(19) . .
O6 N3 Ni2 124.88(18) 2_666 .
C13 N4 C9 117.7(3) . .
C13 N4 Ni2 110.54(17) . .
C9 N4 Ni2 131.1(2) . .
C21 N5 O1 118.1(2) . 2_666
C21 N5 Ni3 116.6(2) . .
O1 N5 Ni3 124.14(17) 2_666 .
C16 N6 C20 117.4(3) . .
C16 N6 Ni3 133.3(2) . .
C20 N6 Ni3 109.17(19) . .
N5 O1 Ni2 113.61(15) 2_666 2_666
N5 O1 Ni1 130.49(15) 2_666 .
Ni2 O1 Ni1 110.51(9) 2_666 .
N2 O2 Ni3 113.60(15) . .
N2 O2 Ni2 127.10(16) . .
Ni3 O2 Ni2 109.68(9) . .
C36 O3 Ni2 128.1(2) 2_666 .
C36 O4 Ni1 136.3(2) . .
C29 O5 Ni2 136.3(2) . .
N3 O6 Ni1 113.56(16) 2_666 .
N3 O6 Ni3 129.85(17) 2_666 .
Ni1 O6 Ni3 110.59(8) . .
C22 O7 Ni1 130.2(2) . .
C22 O8 Ni3 134.36(19) . .
C29 O9 Ni3 125.21(19) . .
N1 C2 C3 121.2(3) . .
N1 C2 C1 118.3(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 120.0(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 118.7(3) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 119.2(3) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
N1 C6 C5 122.2(3) . .
N1 C6 C7 116.8(3) . .
C5 C6 C7 121.0(3) . .
N2 C7 C6 117.9(3) . .
N2 C7 H7 121.1 . .
C6 C7 H7 121.1 . .
N4 C9 C10 121.2(3) . .
N4 C9 C8 117.4(3) . .
C10 C9 C8 121.3(3) . .
C11 C10 C9 120.5(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 118.7(3) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C13 C12 C11 118.4(3) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
N4 C13 C12 123.4(3) . .
N4 C13 C14 116.2(3) . .
C12 C13 C14 120.4(3) . .
N3 C14 C13 117.5(3) . .
N3 C14 H14 121.2 . .
C13 C14 H14 121.2 . .
N6 C16 C17 122.3(3) . .
N6 C16 C15 117.1(3) . .
C17 C16 C15 120.6(3) . .
C18 C17 C16 119.7(3) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 118.8(3) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C18 C19 C20 119.1(3) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
N6 C20 C19 122.5(3) . .
N6 C20 C21 116.7(3) . .
C19 C20 C21 120.8(3) . .
N5 C21 C20 118.6(3) . .
N5 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
O8 C22 O7 127.5(3) . .
O8 C22 C23 116.9(3) . .
O7 C22 C23 115.6(3) . .
C24 C23 C28 118.7(3) . .
C24 C23 C22 119.2(3) . .
C28 C23 C22 122.1(3) . .
C23 C24 C25 121.5(4) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C26 C25 C24 118.9(4) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C25 C26 C27 120.4(3) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C27 C28 120.4(4) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C23 C28 C27 120.1(3) . .
C23 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
O9 C29 O5 127.3(3) . .
O9 C29 C30 117.1(3) . .
O5 C29 C30 115.5(3) . .
C31 C30 C35 119.2(3) . .
C31 C30 C29 119.9(3) . .
C35 C30 C29 120.8(3) . .
C32 C31 C30 120.5(4) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C33 C32 C31 120.5(4) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 119.6(4) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 120.7(4) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.6 . .
C34 C35 C30 119.4(4) . .
C34 C35 H35 120.3 . .
C30 C35 H35 120.3 . .
O3 C36 O4 127.4(3) 2_666 .
O3 C36 C37 116.8(3) 2_666 .
O4 C36 C37 115.8(3) . .
C42 C37 C38 118.8(3) . .
C42 C37 C36 120.7(3) . .
C38 C37 C36 120.5(3) . .
C39 C38 C37 120.5(3) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C40 C39 C38 120.5(3) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C39 C40 C41 119.6(3) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C40 C41 C42 120.3(3) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C41 C42 C37 120.3(3) . .
C41 C42 H42 119.9 . .
C37 C42 H42 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O4 2.038(2) .
Ni1 N2 2.038(2) .
Ni1 O6 2.039(2) .
Ni1 O7 2.050(2) .
Ni1 O1 2.0707(19) .
Ni1 N1 2.166(2) .
Ni2 O5 2.035(2) .
Ni2 O1 2.0384(19) 2_666
Ni2 O3 2.041(2) .
Ni2 N3 2.042(3) .
Ni2 O2 2.118(2) .
Ni2 N4 2.136(2) .
Ni3 O8 2.036(2) .
Ni3 N5 2.043(2) .
Ni3 O9 2.049(2) .
Ni3 O2 2.0568(19) .
Ni3 O6 2.080(2) .
Ni3 N6 2.216(3) .
N1 C2 1.346(4) .
N1 C6 1.365(4) .
N2 C7 1.288(4) .
N2 O2 1.349(3) .
N3 C14 1.281(4) .
N3 O6 1.351(3) 2_666
N4 C13 1.354(4) .
N4 C9 1.361(4) .
N5 C21 1.274(4) .
N5 O1 1.350(3) 2_666
N6 C16 1.347(4) .
N6 C20 1.348(4) .
O1 N5 1.350(3) 2_666
O1 Ni2 2.0383(19) 2_666
O3 C36 1.253(4) 2_666
O4 C36 1.259(3) .
O5 C29 1.262(4) .
O6 N3 1.351(3) 2_666
O7 C22 1.261(4) .
O8 C22 1.254(4) .
O9 C29 1.261(4) .
C1 C2 1.486(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.405(4) .
C3 C4 1.384(5) .
C3 H3 0.9500 .
C4 C5 1.382(5) .
C4 H4 0.9500 .
C5 C6 1.390(4) .
C5 H5 0.9500 .
C6 C7 1.454(5) .
C7 H7 0.9500 .
C8 C9 1.491(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.389(5) .
C10 C11 1.377(5) .
C10 H10 0.9500 .
C11 C12 1.392(4) .
C11 H11 0.9500 .
C12 C13 1.386(4) .
C12 H12 0.9500 .
C13 C14 1.463(4) .
C14 H14 0.9500 .
C15 C16 1.502(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.379(5) .
C17 C18 1.372(5) .
C17 H17 0.9500 .
C18 C19 1.372(5) .
C18 H18 0.9500 .
C19 C20 1.388(4) .
C19 H19 0.9500 .
C20 C21 1.462(4) .
C21 H21 0.9500 .
C22 C23 1.509(4) .
C23 C24 1.379(5) .
C23 C28 1.387(5) .
C24 C25 1.402(5) .
C24 H24 0.9500 .
C25 C26 1.371(6) .
C25 H25 0.9500 .
C26 C27 1.376(5) .
C26 H26 0.9500 .
C27 C28 1.395(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.508(5) .
C30 C31 1.389(5) .
C30 C35 1.401(5) .
C31 C32 1.389(5) .
C31 H31 0.9500 .
C32 C33 1.366(6) .
C32 H32 0.9500 .
C33 C34 1.395(6) .
C33 H33 0.9500 .
C34 C35 1.388(5) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 O3 1.253(4) 2_666
C36 C37 1.511(4) .
C37 C42 1.392(4) .
C37 C38 1.396(4) .
C38 C39 1.380(5) .
C38 H38 0.9500 .
C39 C40 1.378(5) .
C39 H39 0.9500 .
C40 C41 1.387(5) .
C40 H40 0.9500 .
C41 C42 1.387(5) .
C41 H41 0.9500 .
C42 H42 0.9500 .
