#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:58:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179908 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/04/7020456.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_7020456
loop_
_publ_author_name
'Eckshtain-Levi, Meital'
'Lavi, Ronit'
'Yufit, Dmitry'
'Orio, Maylis'
'Wanke, Riccardo'
'Benisvy, Laurent'
_publ_section_title
;
 A novel di-compartmental bis-(2-hydroxyisophtalamide) macrocyclic ligand
 and its mononuclear Cu(II) and Ni(II) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12457
_journal_page_last               12467
_journal_paper_doi               10.1039/c2dt31586f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C28 H30 N4 Ni O6, H2 O, 2(C16 H36 N)'
_chemical_formula_sum            'C60 H104 N6 Ni O7'
_chemical_formula_weight         1080.20
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-05-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                98.776(2)
_cell_angle_beta                 100.154(2)
_cell_angle_gamma                107.980(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6113(9)
_cell_length_b                   10.1921(9)
_cell_length_c                   16.9872(15)
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.29
_cell_volume                     1519.4(2)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15020
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.2308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0379 before and 0.0211 after correction.
The Ratio of minimum to maximum transmission is 0.2487.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_recrystallization_method 'in a freezer'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6945
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1400P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2800
_reflns_number_gt                3991
_reflns_number_total             6945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31586f.txt
_cod_data_source_block           dbl12_[1][NBu4]2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_source_target' value 'MO' changed to 'Mo' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7020456
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.88666(9) 0.88632(9) -0.00527(5) 0.0456(3) Uani 0.50 1 d P . .
O1 O 0.9859(3) 1.0464(3) 0.06869(16) 0.0596(7) Uani 1 1 d . . .
O2 O 0.6520(3) 0.8104(3) 0.16970(18) 0.0696(8) Uani 1 1 d . . .
O3 O 0.7314(4) 0.5547(3) -0.2066(2) 0.0783(9) Uani 1 1 d . . .
N1 N 0.7610(4) 0.8141(3) 0.0618(2) 0.0609(8) Uani 1 1 d . . .
N2 N 0.7947(4) 0.7147(4) -0.0848(2) 0.0686(9) Uani 1 1 d . . .
C1 C 0.9834(4) 1.0896(4) 0.1460(2) 0.0507(9) Uani 1 1 d . . .
C2 C 0.8762(4) 1.0039(4) 0.1821(2) 0.0519(9) Uani 1 1 d . . .
C3 C 0.8845(5) 1.0469(4) 0.2657(2) 0.0593(10) Uani 1 1 d . A .
H3 H 0.8140 0.9879 0.2894 0.071 Uiso 1 1 calc R . .
C4 C 0.9899(5) 1.1704(5) 0.3155(2) 0.0621(10) Uani 1 1 d . . .
C5 C 1.0386(19) 1.2327(16) 0.4190(9) 0.051(4) Uiso 0.30 1 d P A 2
C5A C 0.9905(9) 1.2037(8) 0.4033(4) 0.0594(19) Uiso 0.70 1 d P A 1
C6 C 1.157(2) 1.3718(19) 0.4513(11) 0.094(5) Uiso 0.30 1 d P A 2
H6A H 1.1264 1.4429 0.4272 0.141 Uiso 0.30 1 calc PR A 2
H6B H 1.2508 1.3684 0.4373 0.141 Uiso 0.30 1 calc PR A 2
H6C H 1.1733 1.3969 0.5111 0.141 Uiso 0.30 1 calc PR A 2
C6A C 0.8724(7) 1.1005(7) 0.4348(4) 0.0736(16) Uiso 0.70 1 d P A 1
H6AA H 0.8817 1.0067 0.4236 0.110 Uiso 0.70 1 calc PR A 1
H6AB H 0.7716 1.0947 0.4069 0.110 Uiso 0.70 1 calc PR A 1
H6AC H 0.8881 1.1338 0.4940 0.110 Uiso 0.70 1 calc PR A 1
C7 C 1.112(2) 1.134(2) 0.4437(11) 0.086(5) Uiso 0.30 1 d P A 2
H7A H 1.1195 1.1372 0.5023 0.128 Uiso 0.30 1 calc PR A 2
H7B H 1.2126 1.1610 0.4332 0.128 Uiso 0.30 1 calc PR A 2
H7C H 1.0517 1.0381 0.4122 0.128 Uiso 0.30 1 calc PR A 2
C7A C 1.1524(8) 1.2239(8) 0.4556(4) 0.0791(18) Uiso 0.70 1 d P A 1
H7AA H 1.2294 1.2896 0.4358 0.119 Uiso 0.70 1 calc PR A 1
H7AB H 1.1672 1.1323 0.4499 0.119 Uiso 0.70 1 calc PR A 1
H7AC H 1.1605 1.2622 0.5134 0.119 Uiso 0.70 1 calc PR A 1
C8 C 0.894(3) 1.222(3) 0.4339(16) 0.129(8) Uiso 0.30 1 d P A 2
H8A H 0.8449 1.2696 0.3979 0.194 Uiso 0.30 1 d PR A 2
H8B H 0.9058 1.2665 0.4913 0.194 Uiso 0.30 1 d PR A 2
H8C H 0.8316 1.1220 0.4230 0.194 Uiso 0.30 1 d PR A 2
C8A C 0.9756(8) 1.3526(7) 0.4268(4) 0.0765(17) Uiso 0.70 1 d P A 1
H8AA H 0.8768 1.3497 0.3977 0.115 Uiso 0.70 1 d PR A 1
H8AB H 1.0549 1.4232 0.4112 0.115 Uiso 0.70 1 d PR A 1
H8AC H 0.9858 1.3780 0.4861 0.115 Uiso 0.70 1 d PR A 1
C9 C 0.7546(4) 0.8689(4) 0.1367(3) 0.0582(10) Uani 1 1 d . . .
C10 C 0.6439(5) 0.6832(5) 0.0149(3) 0.0818(13) Uani 1 1 d . . .
H10E H 0.5549 0.7039 -0.0112 0.098 Uiso 1 1 calc R . .
H10F H 0.6127 0.6196 0.0521 0.098 Uiso 1 1 calc R . .
C11 C 0.6994(6) 0.6128(5) -0.0484(3) 0.0857(15) Uani 1 1 d . . .
H11E H 0.7572 0.5579 -0.0238 0.103 Uiso 1 1 calc R . .
H11F H 0.6127 0.5460 -0.0917 0.103 Uiso 1 1 calc R . .
C12 C 0.8053(5) 0.6739(4) -0.1621(3) 0.0607(10) Uani 1 1 d . . .
C13 C 0.9148(4) 0.7801(4) -0.1944(2) 0.0516(9) Uani 1 1 d . . .
C14 C 0.9129(4) 0.7428(4) -0.2771(2) 0.0574(9) Uani 1 1 d . . .
H14 H 0.8427 0.6546 -0.3088 0.069 Uiso 1 1 calc R . .
O4 O 0.5691(6) 0.5864(6) 0.2502(4) 0.085(2) Uani 0.50 1 d P B 3
H4A H 0.4739 0.5507 0.2492 0.128 Uiso 0.50 1 d PR B 3
H4B H 0.5912 0.6802 0.2551 0.128 Uiso 0.50 1 d PR B 3
N1S N 0.2751(4) 0.8371(4) 0.2144(2) 0.0713(10) Uani 1 1 d D . .
C1S C 0.3265(6) 0.9965(5) 0.2281(3) 0.0769(13) Uani 1 1 d . C .
H1SA H 0.2632 1.0215 0.1844 0.092 Uiso 1 1 calc R . .
H1SB H 0.3084 1.0345 0.2810 0.092 Uiso 1 1 calc R . .
C2S C 0.4878(6) 1.0680(5) 0.2289(4) 0.0945(16) Uani 1 1 d . . .
H2SA H 0.5063 1.0342 0.1753 0.113 Uiso 1 1 calc R C .
H2SB H 0.5523 1.0423 0.2717 0.113 Uiso 1 1 calc R . .
C3S C 0.5310(7) 1.2294(6) 0.2459(4) 0.1032(19) Uani 1 1 d . C .
H3SA H 0.6352 1.2712 0.2400 0.124 Uiso 1 1 calc R . .
H3SB H 0.4638 1.2541 0.2040 0.124 Uiso 1 1 calc R . .
C4S C 0.5216(6) 1.2951(6) 0.3302(4) 0.0946(16) Uani 1 1 d . . .
H4SA H 0.5564 1.3983 0.3379 0.142 Uiso 1 1 calc R C .
H4SB H 0.5852 1.2688 0.3722 0.142 Uiso 1 1 calc R . .
H4SC H 0.4170 1.2606 0.3351 0.142 Uiso 1 1 calc R . .
C5S C 0.3765(5) 0.7947(4) 0.2780(2) 0.0690(11) Uani 1 1 d . C .
H5SA H 0.3386 0.6903 0.2691 0.083 Uiso 1 1 calc R . .
H5SB H 0.4789 0.8233 0.2679 0.083 Uiso 1 1 calc R . .
C6S C 0.3888(7) 0.8566(5) 0.3673(3) 0.0873(15) Uani 1 1 d . . .
H6SA H 0.4339 0.9609 0.3782 0.105 Uiso 1 1 calc R C .
H6SB H 0.2867 0.8325 0.3777 0.105 Uiso 1 1 calc R . .
C7S C 0.4841(7) 0.8011(6) 0.4249(3) 0.0994(18) Uani 1 1 d . C .
H7SA H 0.5790 0.8103 0.4074 0.119 Uiso 1 1 calc R . .
H7SB H 0.5106 0.8613 0.4806 0.119 Uiso 1 1 calc R . .
C8S C 0.4121(8) 0.6527(6) 0.4290(4) 0.110(2) Uani 1 1 d . . .
H8SA H 0.3129 0.6397 0.4405 0.165 Uiso 1 1 calc R C .
H8SB H 0.4751 0.6293 0.4727 0.165 Uiso 1 1 calc R . .
H8SC H 0.4004 0.5903 0.3764 0.165 Uiso 1 1 calc R . .
C9B C 0.3250(15) 0.8168(15) 0.1322(6) 0.055(3) Uiso 0.30 1 d PD C 2
H9BA H 0.4365 0.8533 0.1454 0.065 Uiso 0.30 1 calc PR C 2
H9BB H 0.2924 0.7138 0.1092 0.065 Uiso 0.30 1 calc PR C 2
C9S C 0.2751(6) 0.7521(6) 0.1322(3) 0.0498(11) Uiso 0.70 1 d PD C 1
H9SA H 0.2516 0.6517 0.1355 0.060 Uiso 0.70 1 calc PR C 1
H9SB H 0.3776 0.7862 0.1227 0.060 Uiso 0.70 1 calc PR C 1
C10B C 0.269(2) 0.8856(19) 0.0633(8) 0.094(5) Uiso 0.30 1 d PD C 2
H10A H 0.1608 0.8699 0.0587 0.112 Uiso 0.30 1 calc PR C 2
H10B H 0.3238 0.9890 0.0791 0.112 Uiso 0.30 1 calc PR C 2
C10S C 0.1628(6) 0.7604(6) 0.0582(3) 0.0621(14) Uiso 0.70 1 d PD C 1
H10C H 0.1569 0.8566 0.0659 0.074 Uiso 0.70 1 calc PR C 1
H10D H 0.0615 0.6924 0.0544 0.074 Uiso 0.70 1 calc PR C 1
C11B C 0.291(2) 0.827(2) -0.0213(11) 0.089(6) Uiso 0.30 1 d PD C 2
H11A H 0.2732 0.8857 -0.0609 0.106 Uiso 0.30 1 calc PR C 2
H11B H 0.3931 0.8220 -0.0171 0.106 Uiso 0.30 1 calc PR C 2
C11S C 0.2124(8) 0.7261(8) -0.0215(4) 0.0673(17) Uiso 0.70 1 d PD C 1
H11C H 0.2409 0.6406 -0.0221 0.081 Uiso 0.70 1 calc PR C 1
H11D H 0.1258 0.7039 -0.0687 0.081 Uiso 0.70 1 calc PR C 1
C12B C 0.172(3) 0.683(3) -0.045(2) 0.162(14) Uiso 0.30 1 d PD C 2
H12A H 0.1325 0.6609 0.0030 0.243 Uiso 0.30 1 calc PR C 2
H12B H 0.2160 0.6122 -0.0635 0.243 Uiso 0.30 1 calc PR C 2
H12C H 0.0899 0.6801 -0.0889 0.243 Uiso 0.30 1 calc PR C 2
C12S C 0.3429(9) 0.8445(8) -0.0323(5) 0.080(2) Uiso 0.70 1 d PD C 1
H12D H 0.3175 0.9309 -0.0292 0.121 Uiso 0.70 1 calc PR C 1
H12E H 0.3637 0.8185 -0.0858 0.121 Uiso 0.70 1 calc PR C 1
H12F H 0.4322 0.8610 0.0112 0.121 Uiso 0.70 1 calc PR C 1
C13S C 0.1130(6) 0.7887(5) 0.2218(3) 0.0883(15) Uani 1 1 d D C .
H13A H 0.1101 0.8382 0.2761 0.106 Uiso 1 1 d R . .
H13B H 0.0518 0.8185 0.1796 0.106 Uiso 1 1 d R . .
C14B C 0.0419(8) 0.6279(7) 0.2248(6) 0.090(2) Uiso 0.70 1 d PD C 2
H14A H 0.0567 0.5667 0.1781 0.108 Uiso 0.70 1 calc PR C 2
H14B H 0.0918 0.6105 0.2763 0.108 Uiso 0.70 1 calc PR C 2
C14S C 0.019(2) 0.6262(12) 0.1878(12) 0.096(6) Uiso 0.30 1 d PD C 1
H14C H -0.0429 0.6083 0.1314 0.115 Uiso 0.30 1 calc PR C 1
H14D H 0.0849 0.5687 0.1880 0.115 Uiso 0.30 1 calc PR C 1
C15B C -0.1281(10) 0.5926(10) 0.2201(5) 0.098(3) Uiso 0.70 1 d PD C 2
H15A H -0.1865 0.4903 0.2007 0.117 Uiso 0.70 1 calc PR C 2
H15B H -0.1733 0.6476 0.1869 0.117 Uiso 0.70 1 calc PR C 2
C15S C -0.084(2) 0.593(2) 0.2503(12) 0.084(5) Uiso 0.30 1 d PD C 1
H15C H -0.0078 0.6094 0.3016 0.101 Uiso 0.30 1 calc PR C 1
H15D H -0.1312 0.4891 0.2328 0.101 Uiso 0.30 1 calc PR C 1
C16B C -0.1028(13) 0.6511(11) 0.3227(6) 0.125(3) Uiso 0.70 1 d PD C 2
H16A H -0.1960 0.6069 0.3391 0.187 Uiso 0.70 1 calc PR C 2
H16B H -0.0767 0.7541 0.3356 0.187 Uiso 0.70 1 calc PR C 2
H16C H -0.0213 0.6261 0.3526 0.187 Uiso 0.70 1 calc PR C 2
C16S C -0.220(2) 0.636(2) 0.2874(14) 0.112(6) Uiso 0.30 1 d PD C 1
H16D H -0.1771 0.7324 0.3215 0.168 Uiso 0.30 1 calc PR C 1
H16E H -0.2608 0.5696 0.3205 0.168 Uiso 0.30 1 calc PR C 1
H16F H -0.3007 0.6313 0.2417 0.168 Uiso 0.30 1 calc PR C 1
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
O1 Ni1 Ni1 42.88(9) 2_775 2_775
O1 Ni1 Ni1 44.24(8) . 2_775
O1 Ni1 O1 87.12(12) . 2_775
O1 Ni1 N1 92.84(13) . .
O1 Ni1 N1 177.77(13) 2_775 .
O1 Ni1 N2 90.00(13) 2_775 .
O1 Ni1 N2 175.78(13) . .
N1 Ni1 Ni1 137.03(12) . 2_775
N1 Ni1 N2 89.92(14) . .
N2 Ni1 Ni1 132.80(11) . 2_775
Ni1 O1 Ni1 92.88(12) . 2_775
C1 O1 Ni1 133.4(3) . 2_775
C1 O1 Ni1 132.9(2) . .
C9 N1 Ni1 131.2(3) . .
C9 N1 C10 119.5(3) . .
C10 N1 Ni1 108.9(3) . .
C11 N2 Ni1 107.9(3) . .
C12 N2 Ni1 133.1(3) . .
C12 N2 C11 119.0(4) . .
O1 C1 C2 120.3(4) . .
O1 C1 C13 121.4(3) . 2_775
C13 C1 C2 118.2(3) 2_775 .
C1 C2 C9 124.2(3) . .
C3 C2 C1 118.9(4) . .
C3 C2 C9 116.9(3) . .
C2 C3 H3 118.2 . .
C4 C3 C2 123.6(3) . .
C4 C3 H3 118.2 . .
C3 C4 C5 132.1(6) . .
C3 C4 C5A 119.0(4) . .
C3 C4 C14 116.2(4) . 2_775
C5A C4 C5 14.9(6) . .
C14 C4 C5 111.4(6) 2_775 .
C14 C4 C5A 124.8(5) 2_775 .
C6 C5 C4 117.1(12) . .
C7 C5 C4 99.5(11) . .
C7 C5 C6 103.7(15) . .
C8 C5 C4 100.1(15) . .
C8 C5 C6 115.8(16) . .
C8 C5 C7 120.2(17) . .
C4 C5A C6A 118.2(6) . .
C4 C5A C7A 108.4(5) . .
C4 C5A C8A 110.1(5) . .
C6A C5A C7A 108.6(6) . .
C6A C5A C8A 107.0(6) . .
C8A C5A C7A 103.5(6) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
C5 C6 H8AB 85.2 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6A C6 H8AB 25.4 . .
H6B C6 H6C 109.5 . .
H6B C6 H8AB 127.1 . .
H6C C6 H8AB 112.6 . .
C5A C6A H8C 90.4 . .
H6AA C6A H8C 134.1 . .
H6AB C6A H8C 25.8 . .
H6AC C6A H8C 101.4 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 110.0 . .
C5 C8 H8B 109.5 . .
C5 C8 H8C 108.9 . .
C5 C8 H8AA 97.2 . .
C5 C8 H8AC 81.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8A C8 H8AA 24.2 . .
H8A C8 H8AC 84.1 . .
H8B C8 H8C 109.5 . .
H8B C8 H8AA 96.1 . .
H8B C8 H8AC 48.2 . .
H8C C8 H8AA 133.7 . .
H8C C8 H8AC 157.6 . .
H8AA C8 H8AC 61.1 . .
C5A C8A H8A 74.9 . .
C5A C8A H8AA 109.3 . .
C5A C8A H8AB 109.4 . .
C5A C8A H8AC 109.7 . .
H8A C8A H8AA 38.9 . .
H8A C8A H8AB 140.0 . .
H8A C8A H8AC 105.8 . .
H8AA C8A H8AB 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
O2 C9 N1 122.4(4) . .
O2 C9 C2 120.1(3) . .
N1 C9 C2 117.5(3) . .
N1 C10 H10E 109.6 . .
N1 C10 H10F 109.6 . .
N1 C10 C11 110.2(4) . .
H10E C10 H10F 108.1 . .
C11 C10 H10E 109.6 . .
C11 C10 H10F 109.6 . .
N2 C11 C10 111.3(4) . .
N2 C11 H11E 109.4 . .
N2 C11 H11F 109.4 . .
C10 C11 H11E 109.4 . .
C10 C11 H11F 109.4 . .
H11E C11 H11F 108.0 . .
O3 C12 N2 123.7(3) . .
O3 C12 C13 119.5(3) . .
N2 C12 C13 116.8(4) . .
C1 C13 C12 123.8(3) 2_775 .
C14 C13 C1 119.9(3) . 2_775
C14 C13 C12 116.3(4) . .
C4 C14 H14 118.6 2_775 .
C13 C14 C4 122.9(4) . 2_775
C13 C14 H14 118.6 . .
H4A O4 H4B 107.0 . .
C1S N1S C5S 109.8(3) . .
C1S N1S C9B 94.3(6) . .
C1S N1S C9S 118.5(4) . .
C1S N1S C13S 106.3(3) . .
C5S N1S C9B 107.9(5) . .
C9S N1S C5S 104.4(3) . .
C9S N1S C9B 25.6(5) . .
C13S N1S C5S 111.9(4) . .
C13S N1S C9B 124.5(6) . .
C13S N1S C9S 105.9(4) . .
N1S C1S H1SA 108.4 . .
N1S C1S H1SB 108.4 . .
H1SA C1S H1SB 107.5 . .
C2S C1S N1S 115.5(3) . .
C2S C1S H1SA 108.4 . .
C2S C1S H1SB 108.4 . .
C1S C2S H2SA 109.2 . .
C1S C2S H2SB 109.2 . .
C1S C2S C3S 111.9(4) . .
H2SA C2S H2SB 107.9 . .
C3S C2S H2SA 109.2 . .
C3S C2S H2SB 109.2 . .
C2S C3S H3SA 108.7 . .
C2S C3S H3SB 108.7 . .
H3SA C3S H3SB 107.6 . .
C4S C3S C2S 114.0(5) . .
C4S C3S H3SA 108.7 . .
C4S C3S H3SB 108.7 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
N1S C5S H5SA 108.3 . .
N1S C5S H5SB 108.3 . .
H5SA C5S H5SB 107.4 . .
C6S C5S N1S 116.0(3) . .
C6S C5S H5SA 108.3 . .
C6S C5S H5SB 108.3 . .
C5S C6S H6SA 109.3 . .
C5S C6S H6SB 109.3 . .
H6SA C6S H6SB 108.0 . .
C7S C6S C5S 111.6(4) . .
C7S C6S H6SA 109.3 . .
C7S C6S H6SB 109.3 . .
C6S C7S H7SA 108.6 . .
C6S C7S H7SB 108.6 . .
H7SA C7S H7SB 107.5 . .
C8S C7S C6S 114.8(5) . .
C8S C7S H7SA 108.6 . .
C8S C7S H7SB 108.6 . .
C7S C8S H8SA 109.5 . .
C7S C8S H8SB 109.5 . .
C7S C8S H8SC 109.5 . .
H8SA C8S H8SB 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
N1S C9B H9BA 107.6 . .
N1S C9B H9BB 107.6 . .
H9BA C9B H9BB 107.0 . .
C10B C9B N1S 118.9(9) . .
C10B C9B H9BA 107.6 . .
C10B C9B H9BB 107.6 . .
N1S C9S H9SA 108.6 . .
N1S C9S H9SB 108.6 . .
N1S C9S C10S 114.7(4) . .
H9SA C9S H9SB 107.6 . .
C10S C9S H9SA 108.6 . .
C10S C9S H9SB 108.6 . .
C9B C10B H10A 108.8 . .
C9B C10B H10B 108.8 . .
H10A C10B H10B 107.7 . .
C11B C10B C9B 113.6(13) . .
C11B C10B H10A 108.8 . .
C11B C10B H10B 108.8 . .
C9S C10S H10C 109.5 . .
C9S C10S H10D 109.5 . .
C9S C10S C11S 110.5(5) . .
H10C C10S H10D 108.1 . .
C11S C10S H10C 109.5 . .
C11S C10S H10D 109.5 . .
C10B C11B H11A 111.5 . .
C10B C11B H11B 111.5 . .
H11A C11B H11B 109.3 . .
C12B C11B C10B 101(2) . .
C12B C11B H11A 111.5 . .
C12B C11B H11B 111.5 . .
C10S C11S H11C 108.8 . .
C10S C11S H11D 108.8 . .
H11C C11S H11D 107.7 . .
C12S C11S C10S 113.7(7) . .
C12S C11S H11C 108.8 . .
C12S C11S H11D 108.8 . .
C11B C12B H12A 109.5 . .
C11B C12B H12B 109.5 . .
C11B C12B H12C 109.5 . .
H12A C12B H12B 109.5 . .
H12A C12B H12C 109.5 . .
H12B C12B H12C 109.5 . .
N1S C13S H13A 107.9 . .
N1S C13S H13B 109.1 . .
N1S C13S C14B 116.0(4) . .
N1S C13S C14S 116.6(7) . .
H13A C13S H13B 107.4 . .
C14B C13S H13A 102.2 . .
C14B C13S H13B 113.6 . .
C14S C13S H13A 120.5 . .
C14S C13S H13B 93.6 . .
C14S C13S C14B 22.8(8) . .
C13S C14B H14A 109.9 . .
C13S C14B H14B 109.9 . .
H14A C14B H14B 108.3 . .
C15B C14B C13S 108.8(6) . .
C15B C14B H14A 109.9 . .
C15B C14B H14B 109.9 . .
C13S C14S H14C 111.2 . .
C13S C14S H14D 111.2 . .
H14C C14S H14D 109.1 . .
C15S C14S C13S 102.7(11) . .
C15S C14S H14C 111.2 . .
C15S C14S H14D 111.2 . .
C14B C15B H15A 112.9 . .
C14B C15B H15B 112.9 . .
C14B C15B C16B 94.0(7) . .
H15A C15B H15B 110.3 . .
C16B C15B H15A 112.9 . .
C16B C15B H15B 112.9 . .
C14S C15S H15C 101.2 . .
C14S C15S H15D 101.2 . .
C14S C15S C16S 142.9(17) . .
H15C C15S H15D 104.5 . .
C16S C15S H15C 101.2 . .
C16S C15S H15D 101.2 . .
C15B C16B H16A 109.5 . .
C15B C16B H16B 109.5 . .
C15B C16B H16C 109.5 . .
H16A C16B H16B 109.5 . .
H16A C16B H16C 109.5 . .
H16B C16B H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 Ni1 2.6015(17) 2_775
Ni1 O1 1.817(2) 2_775
Ni1 O1 1.772(3) .
Ni1 N1 1.868(3) .
Ni1 N2 1.889(4) .
O1 Ni1 1.817(2) 2_775
O1 C1 1.326(4) .
O2 C9 1.256(4) .
O3 C12 1.244(5) .
N1 C9 1.330(5) .
N1 C10 1.454(6) .
N2 C11 1.452(5) .
N2 C12 1.346(5) .
C1 C2 1.425(5) .
C1 C13 1.407(5) 2_775
C2 C3 1.402(5) .
C2 C9 1.489(6) .
C3 H3 0.9500 .
C3 C4 1.383(6) .
C4 C5 1.703(16) .
C4 C5A 1.476(8) .
C4 C14 1.401(5) 2_775
C5 C6 1.47(2) .
C5 C7 1.46(2) .
C5 C8 1.43(3) .
C5A C6A 1.527(10) .
C5A C7A 1.585(10) .
C5A C8A 1.566(10) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C6 H8AB 1.3773 .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C6A H8C 0.5296 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C7A H7AA 0.9800 .
C7A H7AB 0.9800 .
C7A H7AC 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9799 .
C8 H8C 0.9800 .
C8 H8AA 1.5604 .
C8 H8AC 1.5865 .
C8A H8A 1.2386 .
C8A H8AA 0.9799 .
C8A H8AB 0.9800 .
C8A H8AC 0.9802 .
C10 H10E 0.9900 .
C10 H10F 0.9900 .
C10 C11 1.470(6) .
C11 H11E 0.9900 .
C11 H11F 0.9900 .
C12 C13 1.504(5) .
C13 C1 1.407(5) 2_775
C13 C14 1.394(5) .
C14 C4 1.401(5) 2_775
C14 H14 0.9500 .
O4 H4A 0.8700 .
O4 H4B 0.9000 .
N1S C1S 1.512(6) .
N1S C5S 1.528(5) .
N1S C9B 1.561(8) .
N1S C9S 1.527(5) .
N1S C13S 1.517(6) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.492(7) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.534(7) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.517(8) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C5S C6S 1.520(6) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C6S C7S 1.513(7) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C7S C8S 1.475(8) .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C9B C10B 1.552(11) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C9S C10S 1.536(7) .
C10B H10A 0.9900 .
C10B H10B 0.9900 .
C10B C11B 1.545(12) .
C10S H10C 0.9900 .
C10S H10D 0.9900 .
C10S C11S 1.540(8) .
C11B H11A 0.9900 .
C11B H11B 0.9900 .
C11B C12B 1.505(13) .
C11S H11C 0.9900 .
C11S H11D 0.9900 .
C11S C12S 1.509(10) .
C12B H12A 0.9800 .
C12B H12B 0.9800 .
C12B H12C 0.9800 .
C12S H12D 0.9800 .
C12S H12E 0.9800 .
C12S H12F 0.9800 .
C13S H13A 0.9907 .
C13S H13B 0.9899 .
C13S C14B 1.582(8) .
C13S C14S 1.580(11) .
C14B H14A 0.9900 .
C14B H14B 0.9900 .
C14B C15B 1.545(9) .
C14S H14C 0.9900 .
C14S H14D 0.9900 .
C14S C15S 1.578(11) .
C15B H15A 0.9900 .
C15B H15B 0.9900 .
C15B C16B 1.703(10) .
C15S H15C 0.9900 .
C15S H15D 0.9900 .
C15S C16S 1.687(12) .
C16B H16A 0.9800 .
C16B H16B 0.9800 .
C16B H16C 0.9800 .
C16S H16D 0.9800 .
C16S H16E 0.9800 .
C16S H16F 0.9800 .
