#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306627.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_4306627
loop_
_publ_author_name
'Athanassios K. Boudalis'
'Michael Pissas'
'Catherine P. Raptopoulou'
'Vassilis Psycharis'
'Belén Abarca'
'Rafael Ballesteros'
_publ_contact_author_address
;      
Institute of Materials Science
NCSR 'Demokritos'
153 10 Aghia Paraskevi Attikis
Greece
;
_publ_contact_author_email       tbou@ims.demokritos.gr
_publ_contact_author_fax         '0030 210 6503365'
_publ_contact_author_name        'Boudalis, Athanassios, K.'
_publ_contact_author_phone       '0030 210 6503346'
_publ_section_title
;
Slow Magnetic Relaxation of a Ferromagnetic NiII5 Cluster with an S= 5 Ground
State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10674
_journal_page_last               10681
_journal_paper_doi               10.1021/ic801441d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C48 H61.2 N18 Ni5 O20.6'
_chemical_formula_weight         1513.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.2480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9095(6)
_cell_length_b                   21.7322(8)
_cell_length_c                   22.3558(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7340.8(5)
_computing_cell_refinement       'CrystalClear, Rigaku MSC'
_computing_data_collection       'CrystalClear, Rigaku MSC'
_computing_data_reduction        'CrystalClear, Rigaku MSC'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER Image Plate'
_diffrn_measurement_method       'θ scans'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21011
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_correction_T_min  0.4778
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'green-brown dichroic'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²+1.7697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                5194
_reflns_number_total             6394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801441d_si_002.cif
_cod_data_source_block           Complex1
_cod_original_cell_volume        7340.8(4)
_cod_database_code               4306627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
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 0.5000 0.10001(2) 0.7500 0.03876(14) Uani 1 2 d S . .
Ni2 Ni 0.61849(2) 0.145507(16) 0.669441(16) 0.04205(13) Uani 1 1 d . . .
Ni3 Ni 0.53425(3) 0.185094(16) 0.535181(16) 0.04377(13) Uani 1 1 d . . .
O1 O 0.56886(14) 0.22469(8) 0.62148(9) 0.0451(5) Uani 1 1 d . . .
O2 O 0.59012(19) 0.32934(10) 0.64407(12) 0.0704(7) Uani 1 1 d . . .
O3 O 0.5826(2) 0.25299(14) 0.35779(12) 0.0923(10) Uani 1 1 d . . .
N1 N 0.73039(18) 0.19897(13) 0.69805(12) 0.0552(7) Uani 1 1 d . . .
N2 N 0.61691(17) 0.25181(11) 0.52112(11) 0.0474(6) Uani 1 1 d . . .
N3 N 0.52223(18) 0.14202(11) 0.44986(11) 0.0498(6) Uani 1 1 d . . .
O11 O 0.49242(13) 0.10708(8) 0.65240(8) 0.0426(4) Uani 1 1 d . . .
O12 O 0.43837(14) 0.13180(10) 0.55112(9) 0.0514(5) Uani 1 1 d . . .
O21 O 0.41043(14) 0.03163(9) 0.74014(9) 0.0478(5) Uani 1 1 d . . .
O22 O 0.32062(14) 0.06629(10) 0.79239(10) 0.0544(5) Uani 1 1 d . . .
N11 N 0.59454(18) 0.16611(11) 0.75454(11) 0.0478(6) Uani 1 1 d . . .
N12 N 0.6331(2) 0.19810(13) 0.79612(13) 0.0625(8) Uani 1 1 d . . .
N13 N 0.6693(3) 0.2301(2) 0.83632(19) 0.1215(18) Uani 1 1 d . . .
N21 N 0.63385(18) 0.12243(11) 0.58246(11) 0.0495(6) Uani 1 1 d . . .
N22 N 0.64893(19) 0.07312(13) 0.56500(12) 0.0560(7) Uani 1 1 d . . .
N23 N 0.6633(3) 0.02630(16) 0.54708(19) 0.0989(13) Uani 1 1 d . . .
C1 C 0.8052(3) 0.1835(2) 0.74188(19) 0.0767(12) Uani 1 1 d . . .
C2 C 0.8650(3) 0.2258(3) 0.7758(2) 0.1016(18) Uani 1 1 d . . .
C3 C 0.8456(4) 0.2872(3) 0.7641(2) 0.1045(19) Uani 1 1 d . . .
C4 C 0.7690(3) 0.3036(2) 0.71841(18) 0.0823(13) Uani 1 1 d . . .
C5 C 0.7129(3) 0.25810(16) 0.68466(15) 0.0592(9) Uani 1 1 d . . .
C6 C 0.6269(2) 0.27229(13) 0.63137(14) 0.0525(8) Uani 1 1 d . . .
C7 C 0.6498(2) 0.28902(14) 0.57054(15) 0.0525(7) Uani 1 1 d . . .
C8 C 0.6980(3) 0.34116(17) 0.56732(18) 0.0676(10) Uani 1 1 d . . .
C9 C 0.7129(3) 0.35549(19) 0.5112(2) 0.0725(11) Uani 1 1 d . . .
C10 C 0.6775(3) 0.31812(16) 0.45972(18) 0.0629(9) Uani 1 1 d . . .
C11 C 0.6287(2) 0.26667(14) 0.46585(15) 0.0523(7) Uani 1 1 d . . .
C12 C 0.5879(2) 0.22962(17) 0.40786(15) 0.0597(8) Uani 1 1 d . . .
C13 C 0.5555(2) 0.16444(16) 0.40591(14) 0.0539(8) Uani 1 1 d . . .
C14 C 0.5581(3) 0.1290(2) 0.35508(17) 0.0690(10) Uani 1 1 d . . .
C15 C 0.5250(3) 0.0699(2) 0.34860(19) 0.0730(11) Uani 1 1 d . . .
C16 C 0.4889(3) 0.04844(18) 0.39179(17) 0.0677(10) Uani 1 1 d . . .
C17 C 0.4884(3) 0.08546(16) 0.44146(16) 0.0593(9) Uani 1 1 d . . .
C18 C 0.5515(4) 0.32483(19) 0.6933(2) 0.0933(15) Uani 1 1 d . . .
H18A H 0.5189 0.3617 0.6946 0.121 Uiso 1 1 calc R . .
H18B H 0.5974 0.3196 0.7328 0.121 Uiso 1 1 calc R . .
H18C H 0.5123 0.2901 0.6858 0.121 Uiso 1 1 calc R . .
C21 C 0.4308(2) 0.10882(12) 0.60006(13) 0.0433(6) Uani 1 1 d . . .
C22 C 0.3433(2) 0.08002(19) 0.59617(16) 0.0691(10) Uani 1 1 d . . .
H22A H 0.3533 0.0410 0.6174 0.090 Uiso 1 1 calc R . .
H22B H 0.3093 0.0740 0.5528 0.090 Uiso 1 1 calc R . .
H22C H 0.3116 0.1066 0.6158 0.090 Uiso 1 1 calc R . .
C31 C 0.3437(2) 0.02859(13) 0.75803(14) 0.0502(7) Uani 1 1 d . . .
C32 C 0.2852(3) -0.02733(19) 0.7378(2) 0.0907(14) Uani 1 1 d . . .
H32A H 0.2809 -0.0378 0.6952 0.118 Uiso 1 1 calc R . .
H32B H 0.2273 -0.0185 0.7403 0.118 Uiso 1 1 calc R . .
H32C H 0.3103 -0.0613 0.7650 0.118 Uiso 1 1 calc R . .
OM1 O 0.4297(2) 0.24406(13) 0.48785(14) 0.0666(7) Uani 1 1 d . . .
HOM1 H 0.392(4) 0.233(3) 0.471(3) 0.16(3) Uiso 1 1 d . . .
CM1 C 0.3876(4) 0.2808(3) 0.5229(3) 0.118(2) Uani 1 1 d . . .
HM1A H 0.3701 0.2552 0.5520 0.154 Uiso 1 1 calc R . .
HM1B H 0.3362 0.3002 0.4946 0.154 Uiso 1 1 calc R . .
HM1C H 0.4280 0.3118 0.5458 0.154 Uiso 1 1 calc R . .
H1 H 0.812(3) 0.1440(18) 0.7513(18) 0.071(12) Uiso 1 1 d . . .
H2 H 0.922(4) 0.210(2) 0.803(2) 0.115(17) Uiso 1 1 d . . .
H3 H 0.882(4) 0.321(3) 0.789(3) 0.15(2) Uiso 1 1 d . . .
H4 H 0.751(3) 0.349(2) 0.713(2) 0.118(18) Uiso 1 1 d . . .
H8 H 0.719(2) 0.3679(17) 0.6052(18) 0.069(11) Uiso 1 1 d . . .
H9 H 0.740(3) 0.392(2) 0.511(2) 0.104(16) Uiso 1 1 d . . .
H10 H 0.685(2) 0.3258(14) 0.4199(15) 0.050(8) Uiso 1 1 d . . .
H14 H 0.590(2) 0.1499(17) 0.3281(17) 0.067(10) Uiso 1 1 d . . .
H15 H 0.536(3) 0.0504(19) 0.321(2) 0.085(13) Uiso 1 1 d . . .
H16 H 0.469(3) 0.006(2) 0.3921(19) 0.099(15) Uiso 1 1 d . . .
H17 H 0.467(2) 0.0725(16) 0.4713(15) 0.055(10) Uiso 1 1 d . . .
OM2 O 0.2991(3) 0.1855(2) 0.4005(2) 0.1333(16) Uani 1 1 d . . .
HOM2 H 0.255(4) 0.228(3) 0.386(3) 0.173 Uiso 1 1 d . . .
CM2 C 0.2563(4) 0.1295(3) 0.4009(3) 0.131(2) Uani 1 1 d . . .
HM2A H 0.2987 0.0994 0.4235 0.171 Uiso 1 1 calc R . .
HM2B H 0.2293 0.1157 0.3584 0.171 Uiso 1 1 calc R . .
HM2C H 0.2117 0.1347 0.4211 0.171 Uiso 1 1 calc R . .
OW1 O 0.871(3) 0.040(2) 0.675(2) 0.27(2) Uiso 0.25 1 d P . .
OW2 O 0.895(4) 0.023(3) 0.658(3) 0.28(3) Uiso 0.20 1 d P . .
OW3 O 1.0000 0.026(3) 0.7500 0.26(2) Uiso 0.20 2 d SP . .
OW4 O 1.087(3) 0.042(2) 0.562(2) 0.304(19) Uiso 0.25 1 d P . .
OW5 O 1.0911(17) 0.0980(12) 0.5986(12) 0.227(10) Uiso 0.30 1 d P . .
OW6 O 1.012(4) 0.030(2) 0.526(2) 0.29(2) Uiso 0.20 1 d P . .
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
_geom_angle_publ_flag
O21 Ni1 O21 85.43(12) . 6_657 ?
O21 Ni1 N11 175.35(9) . . ?
O21 Ni1 N11 91.62(10) 6_657 . ?
O21 Ni1 N11 91.62(10) . 6_657 ?
O21 Ni1 N11 175.35(9) 6_657 6_657 ?
N11 Ni1 N11 91.53(15) . 6_657 ?
O21 Ni1 O11 88.67(8) . 6_657 ?
O21 Ni1 O11 97.35(7) 6_657 6_657 ?
N11 Ni1 O11 95.28(9) . 6_657 ?
N11 Ni1 O11 78.96(8) 6_657 6_657 ?
O21 Ni1 O11 97.35(7) . . ?
O21 Ni1 O11 88.67(8) 6_657 . ?
N11 Ni1 O11 78.96(8) . . ?
N11 Ni1 O11 95.28(8) 6_657 . ?
O11 Ni1 O11 171.82(10) 6_657 . ?
O22 Ni2 O1 170.93(9) 6_657 . ?
O22 Ni2 N1 95.50(10) 6_657 . ?
O1 Ni2 N1 80.93(10) . . ?
O22 Ni2 O11 92.41(8) 6_657 . ?
O1 Ni2 O11 92.84(8) . . ?
N1 Ni2 O11 165.90(10) . . ?
O22 Ni2 N21 90.47(9) 6_657 . ?
O1 Ni2 N21 81.56(9) . . ?
N1 Ni2 N21 94.74(11) . . ?
O11 Ni2 N21 96.84(9) . . ?
O22 Ni2 N11 89.89(9) 6_657 . ?
O1 Ni2 N11 98.35(9) . . ?
N1 Ni2 N11 89.02(10) . . ?
O11 Ni2 N11 79.34(9) . . ?
N21 Ni2 N11 176.17(10) . . ?
O1 Ni3 O12 94.03(8) . . ?
O1 Ni3 N2 81.33(9) . . ?
O12 Ni3 N2 169.62(10) . . ?
O1 Ni3 N3 170.01(10) . . ?
O12 Ni3 N3 92.62(10) . . ?
N2 Ni3 N3 93.26(10) . . ?
O1 Ni3 OM1 99.02(11) . . ?
O12 Ni3 OM1 85.23(11) . . ?
N2 Ni3 OM1 86.33(11) . . ?
N3 Ni3 OM1 88.95(11) . . ?
O1 Ni3 N21 81.90(9) . . ?
O12 Ni3 N21 91.81(9) . . ?
N2 Ni3 N21 96.69(10) . . ?
N3 Ni3 N21 90.45(10) . . ?
OM1 Ni3 N21 176.95(12) . . ?
C6 O1 Ni3 116.54(18) . . ?
C6 O1 Ni2 115.04(18) . . ?
Ni3 O1 Ni2 94.98(8) . . ?
C18 O2 C6 113.3(3) . . ?
C1 N1 C5 119.2(3) . . ?
C1 N1 Ni2 125.2(3) . . ?
C5 N1 Ni2 112.2(2) . . ?
C7 N2 C11 118.9(3) . . ?
C7 N2 Ni3 113.9(2) . . ?
C11 N2 Ni3 126.3(2) . . ?
C17 N3 C13 117.7(3) . . ?
C17 N3 Ni3 117.5(2) . . ?
C13 N3 Ni3 124.3(2) . . ?
C21 O11 Ni2 125.10(18) . . ?
C21 O11 Ni1 135.9(2) . . ?
Ni2 O11 Ni1 95.60(7) . . ?
C21 O12 Ni3 131.94(19) . . ?
C31 O21 Ni1 130.17(19) . . ?
C31 O22 Ni2 128.3(2) . 6_657 ?
N12 N11 Ni1 130.3(2) . . ?
N12 N11 Ni2 130.4(2) . . ?
Ni1 N11 Ni2 98.25(10) . . ?
N13 N12 N11 178.7(5) . . ?
N22 N21 Ni2 127.9(2) . . ?
N22 N21 Ni3 127.9(2) . . ?
Ni2 N21 Ni3 91.31(10) . . ?
N23 N22 N21 178.6(3) . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1 116(3) . . ?
C2 C1 H1 121(3) . . ?
C1 C2 C3 118.1(5) . . ?
C1 C2 H2 117(3) . . ?
C3 C2 H2 124(3) . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 117(4) . . ?
C2 C3 H3 123(3) . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 119(3) . . ?
C5 C4 H4 121(3) . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 116.2(3) . . ?
C4 C5 C6 122.9(4) . . ?
O1 C6 O2 113.0(3) . . ?
O1 C6 C5 111.6(2) . . ?
O2 C6 C5 109.8(3) . . ?
O1 C6 C7 111.6(2) . . ?
O2 C6 C7 101.1(2) . . ?
C5 C6 C7 109.2(3) . . ?
N2 C7 C8 122.2(3) . . ?
N2 C7 C6 116.3(3) . . ?
C8 C7 C6 121.5(3) . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8 118(2) . . ?
C9 C8 H8 123(2) . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 126(3) . . ?
C8 C9 H9 115(3) . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 122.7(19) . . ?
C11 C10 H10 118.2(19) . . ?
N2 C11 C10 121.7(3) . . ?
N2 C11 C12 121.4(3) . . ?
C10 C11 C12 116.9(3) . . ?
O3 C12 C11 117.6(3) . . ?
O3 C12 C13 116.5(3) . . ?
C11 C12 C13 125.9(3) . . ?
N3 C13 C14 121.2(3) . . ?
N3 C13 C12 122.0(3) . . ?
C14 C13 C12 116.7(3) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 127(2) . . ?
C13 C14 H14 113(2) . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 H15 128(3) . . ?
C14 C15 H15 113(3) . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16 123(3) . . ?
C17 C16 H16 117(3) . . ?
N3 C17 C16 123.4(4) . . ?
N3 C17 H17 115(2) . . ?
C16 C17 H17 122(2) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O12 C21 O11 124.2(3) . . ?
O12 C21 C22 117.4(3) . . ?
O11 C21 C22 118.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O21 C31 O22 127.1(3) . . ?
O21 C31 C32 116.9(3) . . ?
O22 C31 C32 116.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
CM1 OM1 Ni3 119.9(3) . . ?
CM1 OM1 HOM1 90(7) . . ?
Ni3 OM1 HOM1 121(7) . . ?
OM1 CM1 HOM1 24(2) . . ?
OM1 CM1 HM1A 109.5 . . ?
HOM1 CM1 HM1A 101.9 . . ?
OM1 CM1 HM1B 109.5 . . ?
HOM1 CM1 HM1B 91.5 . . ?
HM1A CM1 HM1B 109.5 . . ?
OM1 CM1 HM1C 109.5 . . ?
HOM1 CM1 HM1C 132.7 . . ?
HM1A CM1 HM1C 109.5 . . ?
HM1B CM1 HM1C 109.5 . . ?
CM2 OM2 HOM2 117(3) . . ?
OM2 CM2 HM2A 109.5 . . ?
OM2 CM2 HM2B 109.5 . . ?
HM2A CM2 HM2B 109.5 . . ?
OM2 CM2 HM2C 109.5 . . ?
HM2A CM2 HM2C 109.5 . . ?
HM2B CM2 HM2C 109.5 . . ?
OW6 OW4 OW5 114(5) . . ?
OW4 OW6 OW6 126(7) . 5_756 ?
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 O21 2.023(2) . ?
Ni1 O21 2.023(2) 6_657 ?
Ni1 N11 2.059(3) . ?
Ni1 N11 2.059(2) 6_657 ?
Ni1 O11 2.1528(18) 6_657 ?
Ni1 O11 2.1528(18) . ?
Ni2 O22 2.028(2) 6_657 ?
Ni2 O1 2.0503(19) . ?
Ni2 N1 2.053(3) . ?
Ni2 O11 2.094(2) . ?
Ni2 N21 2.095(3) . ?
Ni2 N11 2.102(2) . ?
Ni3 O1 2.0250(19) . ?
Ni3 O12 2.034(2) . ?
Ni3 N2 2.047(3) . ?
Ni3 N3 2.079(2) . ?
Ni3 OM1 2.103(3) . ?
Ni3 N21 2.106(3) . ?
O1 C6 1.358(4) . ?
O2 C18 1.422(5) . ?
O2 C6 1.437(4) . ?
O3 C12 1.208(4) . ?
N1 C1 1.327(5) . ?
N1 C5 1.329(4) . ?
N2 C7 1.336(4) . ?
N2 C11 1.346(4) . ?
N3 C17 1.331(4) . ?
N3 C13 1.345(4) . ?
O11 C21 1.270(3) . ?
O12 C21 1.243(3) . ?
O21 C31 1.248(4) . ?
O22 C31 1.254(4) . ?
O22 Ni2 2.028(2) 6_657 ?
N11 N12 1.169(4) . ?
N12 N13 1.140(4) . ?
N21 N22 1.190(4) . ?
N22 N23 1.142(4) . ?
C1 C2 1.369(6) . ?
C1 H1 0.88(4) . ?
C2 C3 1.374(8) . ?
C2 H2 0.98(5) . ?
C3 C4 1.369(7) . ?
C3 H3 0.99(6) . ?
C4 C5 1.387(5) . ?
C4 H4 1.03(5) . ?
C5 C6 1.538(5) . ?
C6 C7 1.556(4) . ?
C7 C8 1.384(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.99(4) . ?
C9 C10 1.376(5) . ?
C9 H9 0.90(5) . ?
C10 C11 1.392(5) . ?
C10 H10 0.95(3) . ?
C11 C12 1.491(5) . ?
C12 C13 1.503(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.379(6) . ?
C14 H14 1.01(4) . ?
C15 C16 1.352(6) . ?
C15 H15 0.82(4) . ?
C16 C17 1.373(5) . ?
C16 H16 0.97(5) . ?
C17 H17 0.89(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.503(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 C32 1.511(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
OM1 CM1 1.426(6) . ?
OM1 HOM1 0.65(7) . ?
CM1 HOM1 1.57(8) . ?
CM1 HM1A 0.9600 . ?
CM1 HM1B 0.9600 . ?
CM1 HM1C 0.9600 . ?
OM2 CM2 1.395(7) . ?
OM2 HOM2 1.15(7) . ?
CM2 HM2A 0.9600 . ?
CM2 HM2B 0.9600 . ?
CM2 HM2C 0.9600 . ?
OW1 OW2 0.72(8) . ?
OW4 OW6 1.24(5) . ?
OW4 OW5 1.45(5) . ?
OW6 OW6 1.70(8) 5_756 ?
