#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:16:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180032 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/26/7032642.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_7032642
loop_
_publ_author_name
'Perlepe, Panagiota S.'
'Athanasopoulou, Angeliki A.'
'Alexopoulou, Konstantina I.'
'Raptopoulou, Catherine P.'
'Psycharis, Vassilis'
'Escuer, Albert'
'Perlepes, Spyros P.'
'Stamatatos, Theocharis C.'
_publ_section_title
;
 Structural and magnetic variations in tetranuclear Ni(II) clusters: the
 effect of the reaction solvent and ligand substitution on product
 identity.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16605
_journal_page_last               16609
_journal_paper_doi               10.1039/c4dt02434f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C76 H92 Cl4 N4 Ni4 O22'
_chemical_formula_weight         1790.18
_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                99.067(2)
_cell_angle_beta                 94.192(3)
_cell_angle_gamma                113.463(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0498(6)
_cell_length_b                   11.4157(6)
_cell_length_c                   17.5861(10)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.37
_cell_volume                     1986.76(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52633
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            olive-green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+3.3225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                6410
_reflns_number_total             6987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02434f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7032640--7032642.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032642
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 0.48281(3) 0.42790(3) 0.204270(16) 0.01307(8) Uani 1 1 d .
Ni2 Ni 0.54631(3) 0.59274(3) 0.082592(16) 0.01068(8) Uani 1 1 d .
N1 N 0.4571(2) 0.54467(19) 0.29594(11) 0.0161(4) Uani 1 1 d .
O1 O 0.37472(15) 0.47882(15) 0.12590(9) 0.0134(3) Uani 1 1 d .
O2 O 0.57795(17) 0.36312(17) 0.27816(9) 0.0205(4) Uani 1 1 d .
O3 O 0.5843(2) 0.29245(18) 0.38779(10) 0.0288(4) Uani 1 1 d .
N11 N 0.54631(19) 0.76648(18) 0.12481(11) 0.0130(4) Uani 1 1 d .
O11 O 0.64356(15) 0.58611(15) 0.17929(9) 0.0145(3) Uani 1 1 d .
O12 O 0.45077(15) 0.57760(15) -0.02389(9) 0.0117(3) Uani 1 1 d .
O13 O 0.48676(16) 0.69659(15) -0.11604(9) 0.0154(3) Uani 1 1 d .
O21 O 0.31236(18) 0.26646(18) 0.21742(10) 0.0212(4) Uani 1 1 d .
O22 O 0.71766(16) 0.68812(16) 0.02998(10) 0.0154(3) Uani 1 1 d .
C1 C 0.2871(2) 0.5289(2) 0.14508(14) 0.0147(5) Uani 1 1 d .
C2 C 0.2048(2) 0.5424(2) 0.08552(15) 0.0176(5) Uani 1 1 d .
C3 C 0.1099(3) 0.5896(3) 0.10123(16) 0.0237(6) Uani 1 1 d .
C4 C 0.0935(3) 0.6269(3) 0.17764(16) 0.0285(6) Uani 1 1 d .
C5 C 0.1753(3) 0.6180(3) 0.23689(16) 0.0252(6) Uani 1 1 d .
C6 C 0.2727(2) 0.5698(2) 0.22323(14) 0.0179(5) Uani 1 1 d .
C7 C 0.3589(2) 0.5786(2) 0.29267(14) 0.0189(5) Uani 1 1 d .
C8 C 0.5411(2) 0.5859(2) 0.36966(14) 0.0180(5) Uani 1 1 d .
C9 C 0.5714(3) 0.7099(3) 0.41411(15) 0.0231(6) Uani 1 1 d .
C10 C 0.6498(3) 0.7532(3) 0.48626(16) 0.0270(6) Uani 1 1 d .
C11 C 0.6987(3) 0.6719(3) 0.51469(15) 0.0260(6) Uani 1 1 d .
C12 C 0.6734(3) 0.5510(3) 0.47152(15) 0.0233(6) Uani 1 1 d .
C13 C 0.5971(2) 0.5073(2) 0.39770(14) 0.0192(5) Uani 1 1 d .
C14 C 0.5837(2) 0.3784(2) 0.35173(14) 0.0206(5) Uani 1 1 d .
Cl1 Cl 0.79371(9) 0.72298(8) 0.60681(4) 0.0436(2) Uani 1 1 d .
C21 C 0.7215(2) 0.6909(2) 0.23259(13) 0.0153(5) Uani 1 1 d .
C22 C 0.8151(2) 0.6807(3) 0.28739(15) 0.0213(5) Uani 1 1 d .
C23 C 0.9000(3) 0.7863(3) 0.34306(16) 0.0294(6) Uani 1 1 d .
C24 C 0.8960(3) 0.9079(3) 0.34821(17) 0.0308(6) Uani 1 1 d .
C25 C 0.8057(3) 0.9206(3) 0.29579(15) 0.0234(6) Uani 1 1 d .
C26 C 0.7173(2) 0.8146(2) 0.23712(14) 0.0176(5) Uani 1 1 d .
C27 C 0.6301(2) 0.8445(2) 0.18542(14) 0.0162(5) Uani 1 1 d .
C28 C 0.4665(2) 0.8162(2) 0.08390(13) 0.0139(5) Uani 1 1 d .
C29 C 0.4231(2) 0.9038(2) 0.12499(15) 0.0184(5) Uani 1 1 d .
C30 C 0.3505(2) 0.9574(2) 0.08684(15) 0.0195(5) Uani 1 1 d .
C31 C 0.3207(2) 0.9239(2) 0.00655(15) 0.0176(5) Uani 1 1 d .
C32 C 0.3616(2) 0.8377(2) -0.03616(15) 0.0156(5) Uani 1 1 d .
C33 C 0.4322(2) 0.7802(2) 0.00192(13) 0.0131(5) Uani 1 1 d .
C34 C 0.4618(2) 0.6801(2) -0.05008(13) 0.0127(5) Uani 1 1 d .
Cl2 Cl 0.23205(6) 0.99385(6) -0.04200(4) 0.02282(14) Uani 1 1 d .
C41 C 0.1938(3) 0.2020(3) 0.16214(18) 0.0302(6) Uani 1 1 d .
C42 C 0.0918(3) 0.0868(3) 0.1867(2) 0.0393(8) Uani 1 1 d .
C43 C 0.8497(2) 0.7230(3) 0.06958(15) 0.0198(5) Uani 1 1 d .
C44 C 0.9573(3) 0.7895(3) 0.02347(17) 0.0240(6) Uani 1 1 d .
O23 O 0.7070(2) 0.1876(2) 0.22978(14) 0.0411(5) Uani 1 1 d .
C45 C 0.8355(4) 0.2916(4) 0.2315(3) 0.0715(13) Uani 1 1 d .
H45A H 0.8855 0.2585 0.1961 0.100 Uiso 1 1 calc R
H45B H 0.8220 0.3620 0.2108 0.100 Uiso 1 1 calc R
C46 C 0.9141(5) 0.3455(6) 0.3050(3) 0.108(2) Uani 1 1 d .
H46A H 0.9166 0.2753 0.3299 0.162 Uiso 1 1 calc R
H46B H 0.8758 0.3959 0.3374 0.162 Uiso 1 1 calc R
H46C H 1.0050 0.4030 0.2992 0.162 Uiso 1 1 calc R
O24 O 0.7115(3) 0.2935(3) 0.53204(14) 0.0477(6) Uani 1 1 d .
C47 C 0.8406(5) 0.3028(5) 0.5141(2) 0.0700(13) Uani 1 1 d .
H47A H 0.9043 0.3310 0.5629 0.098 Uiso 1 1 calc R
H47B H 0.8756 0.3688 0.4816 0.098 Uiso 1 1 calc R
C48 C 0.8290(6) 0.1773(6) 0.4727(3) 0.0936(17) Uani 1 1 d .
H48A H 0.7630 0.1477 0.4256 0.140 Uiso 1 1 calc R
H48B H 0.8005 0.1136 0.5064 0.140 Uiso 1 1 calc R
H48C H 0.9157 0.1859 0.4583 0.140 Uiso 1 1 calc R
O25 O 0.3878(2) 0.09004(19) 0.27731(12) 0.0310(5) Uani 1 1 d .
C49 C 0.3165(3) -0.0127(3) 0.31516(18) 0.0355(7) Uani 1 1 d .
H49A H 0.2528 -0.0886 0.2758 0.050 Uiso 1 1 calc R
H49B H 0.2647 0.0165 0.3513 0.050 Uiso 1 1 calc R
C50 C 0.4105(4) -0.0532(4) 0.3602(2) 0.0510(9) Uani 1 1 d .
H50A H 0.3585 -0.1275 0.3829 0.076 Uiso 1 1 calc R
H50B H 0.4689 0.0199 0.4019 0.076 Uiso 1 1 calc R
H50C H 0.4647 -0.0783 0.3249 0.076 Uiso 1 1 calc R
H2 H 0.218(2) 0.525(2) 0.0354(15) 0.009(6) Uiso 1 1 d .
H3 H 0.056(3) 0.596(3) 0.0593(16) 0.021(7) Uiso 1 1 d .
H4 H 0.027(3) 0.663(3) 0.1892(18) 0.035(8) Uiso 1 1 d .
H5 H 0.168(3) 0.646(3) 0.2918(18) 0.030(8) Uiso 1 1 d .
H7 H 0.341(2) 0.615(2) 0.3401(16) 0.015(6) Uiso 1 1 d .
H9 H 0.540(3) 0.765(3) 0.3938(16) 0.025(7) Uiso 1 1 d .
H10 H 0.668(3) 0.837(3) 0.5160(17) 0.026(7) Uiso 1 1 d .
H12 H 0.706(3) 0.496(3) 0.4905(17) 0.027(8) Uiso 1 1 d .
H22 H 0.816(3) 0.600(3) 0.2842(16) 0.023(7) Uiso 1 1 d .
H23 H 0.958(3) 0.775(3) 0.3779(18) 0.028(8) Uiso 1 1 d .
H24 H 0.952(3) 0.979(3) 0.3862(19) 0.037(9) Uiso 1 1 d .
H25 H 0.800(3) 0.998(3) 0.2977(15) 0.016(7) Uiso 1 1 d .
H27 H 0.641(2) 0.933(3) 0.1982(14) 0.010(6) Uiso 1 1 d .
H29 H 0.443(3) 0.926(3) 0.1796(18) 0.026(7) Uiso 1 1 d .
H30 H 0.323(3) 1.015(3) 0.1147(16) 0.019(7) Uiso 1 1 d .
H32 H 0.345(2) 0.819(2) -0.0866(16) 0.013(6) Uiso 1 1 d .
H21O H 0.331(4) 0.214(4) 0.232(2) 0.045(11) Uiso 1 1 d .
H22O H 0.710(3) 0.651(3) -0.0121(18) 0.018(8) Uiso 1 1 d .
H23O H 0.662(4) 0.223(4) 0.248(2) 0.067(14) Uiso 1 1 d .
H24O H 0.653(5) 0.276(5) 0.483(3) 0.114(19) Uiso 1 1 d .
H25O H 0.455(4) 0.144(4) 0.312(2) 0.049(11) Uiso 1 1 d .
H41A H 0.158(3) 0.261(3) 0.1604(16) 0.025(8) Uiso 1 1 d .
H41B H 0.219(3) 0.176(3) 0.108(2) 0.043(9) Uiso 1 1 d .
H42A H 0.014(4) 0.050(4) 0.150(2) 0.056(11) Uiso 1 1 d .
H42B H 0.127(4) 0.022(4) 0.194(2) 0.071(13) Uiso 1 1 d .
H42C H 0.069(4) 0.111(4) 0.233(2) 0.050(11) Uiso 1 1 d .
H43A H 0.858(3) 0.781(3) 0.1166(17) 0.025(7) Uiso 1 1 d .
H43B H 0.855(3) 0.645(3) 0.0825(15) 0.018(7) Uiso 1 1 d .
H44A H 0.950(3) 0.730(3) -0.0263(18) 0.030(8) Uiso 1 1 d .
H44B H 0.949(3) 0.865(3) 0.0095(18) 0.038(9) Uiso 1 1 d .
H44C H 1.043(3) 0.819(3) 0.0556(18) 0.037(9) Uiso 1 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'
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'
Cl Cl 0.1484 0.1585 '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
O2 Ni1 N1 90.18(7) . .
O2 Ni1 O1 175.42(7) . .
N1 Ni1 O1 92.11(7) . .
O2 Ni1 O13 86.16(6) . 2_665
N1 Ni1 O13 176.30(7) . 2_665
O1 Ni1 O13 91.49(6) . 2_665
O2 Ni1 O11 101.27(7) . .
N1 Ni1 O11 91.72(7) . .
O1 Ni1 O11 82.63(6) . .
O13 Ni1 O11 89.59(6) 2_665 .
O2 Ni1 O21 83.70(7) . .
N1 Ni1 O21 91.49(8) . .
O1 Ni1 O21 92.28(7) . .
O13 Ni1 O21 87.50(7) 2_665 .
O11 Ni1 O21 174.08(7) . .
O11 Ni2 N11 94.60(7) . .
O11 Ni2 O12 171.92(6) . .
N11 Ni2 O12 93.34(7) . .
O11 Ni2 O12 92.18(6) . 2_665
N11 Ni2 O12 171.70(7) . 2_665
O12 Ni2 O12 79.79(6) . 2_665
O11 Ni2 O1 84.62(6) . .
N11 Ni2 O1 96.80(7) . .
O12 Ni2 O1 95.93(6) . .
O12 Ni2 O1 88.59(6) 2_665 .
O11 Ni2 O22 96.76(7) . .
N11 Ni2 O22 89.51(7) . .
O12 Ni2 O22 81.80(6) . .
O12 Ni2 O22 84.93(6) 2_665 .
O1 Ni2 O22 173.42(6) . .
C7 N1 C8 115.9(2) . .
C7 N1 Ni1 122.00(17) . .
C8 N1 Ni1 121.92(15) . .
C1 O1 Ni1 124.00(14) . .
C1 O1 Ni2 119.24(14) . .
Ni1 O1 Ni2 92.62(6) . .
C14 O2 Ni1 127.91(16) . .
C27 N11 C28 117.2(2) . .
C27 N11 Ni2 120.96(16) . .
C28 N11 Ni2 121.35(15) . .
C21 O11 Ni2 123.74(15) . .
C21 O11 Ni1 123.41(14) . .
Ni2 O11 Ni1 95.11(6) . .
C34 O12 Ni2 120.99(14) . .
C34 O12 Ni2 128.50(14) . 2_665
Ni2 O12 Ni2 100.21(6) . 2_665
C34 O13 Ni1 128.65(15) . 2_665
C41 O21 Ni1 125.02(16) . .
C41 O21 H21O 108(3) . .
Ni1 O21 H21O 112(3) . .
C43 O22 Ni2 120.50(15) . .
C43 O22 H22O 109(2) . .
Ni2 O22 H22O 111(2) . .
O1 C1 C2 119.1(2) . .
O1 C1 C6 123.4(2) . .
C2 C1 C6 117.5(2) . .
C3 C2 C1 121.9(2) . .
C3 C2 H2 118.9(15) . .
C1 C2 H2 119.0(15) . .
C2 C3 C4 120.7(2) . .
C2 C3 H3 119.1(16) . .
C4 C3 H3 120.2(16) . .
C5 C4 C3 118.4(2) . .
C5 C4 H4 120.6(18) . .
C3 C4 H4 121.0(18) . .
C4 C5 C6 122.6(2) . .
C4 C5 H5 120.7(17) . .
C6 C5 H5 116.7(17) . .
C5 C6 C1 118.9(2) . .
C5 C6 C7 115.1(2) . .
C1 C6 C7 125.7(2) . .
N1 C7 C6 127.4(2) . .
N1 C7 H7 117.5(16) . .
C6 C7 H7 115.1(16) . .
C9 C8 C13 119.0(2) . .
C9 C8 N1 119.0(2) . .
C13 C8 N1 121.9(2) . .
C10 C9 C8 121.2(3) . .
C10 C9 H9 119.5(18) . .
C8 C9 H9 119.2(18) . .
C9 C10 C11 119.0(3) . .
C9 C10 H10 120.2(18) . .
C11 C10 H10 120.8(18) . .
C12 C11 C10 121.1(2) . .
C12 C11 Cl1 119.3(2) . .
C10 C11 Cl1 119.6(2) . .
C11 C12 C13 120.5(2) . .
C11 C12 H12 121.5(18) . .
C13 C12 H12 118.0(18) . .
C12 C13 C8 119.0(2) . .
C12 C13 C14 117.0(2) . .
C8 C13 C14 124.0(2) . .
O3 C14 O2 122.4(2) . .
O3 C14 C13 118.7(2) . .
O2 C14 C13 118.8(2) . .
O11 C21 C22 118.9(2) . .
O11 C21 C26 123.3(2) . .
C22 C21 C26 117.7(2) . .
C23 C22 C21 121.6(3) . .
C23 C22 H22 121.6(18) . .
C21 C22 H22 116.9(18) . .
C22 C23 C24 121.1(3) . .
C22 C23 H23 118.8(19) . .
C24 C23 H23 120.0(19) . .
C25 C24 C23 118.6(3) . .
C25 C24 H24 120(2) . .
C23 C24 H24 121(2) . .
C24 C25 C26 122.1(3) . .
C24 C25 H25 120.8(17) . .
C26 C25 H25 117.1(17) . .
C25 C26 C21 118.9(2) . .
C25 C26 C27 115.4(2) . .
C21 C26 C27 125.7(2) . .
N11 C27 C26 127.0(2) . .
N11 C27 H27 119.6(15) . .
C26 C27 H27 113.3(15) . .
C29 C28 C33 118.8(2) . .
C29 C28 N11 119.9(2) . .
C33 C28 N11 121.2(2) . .
C30 C29 C28 121.3(2) . .
C30 C29 H29 119.3(18) . .
C28 C29 H29 119.5(18) . .
C29 C30 C31 119.3(2) . .
C29 C30 H30 120.3(17) . .
C31 C30 H30 120.4(17) . .
C32 C31 C30 121.3(2) . .
C32 C31 Cl2 119.29(19) . .
C30 C31 Cl2 119.44(18) . .
C31 C32 C33 120.0(2) . .
C31 C32 H32 121.2(17) . .
C33 C32 H32 118.8(17) . .
C32 C33 C28 119.3(2) . .
C32 C33 C34 115.2(2) . .
C28 C33 C34 125.5(2) . .
O13 C34 O12 124.2(2) . .
O13 C34 C33 119.0(2) . .
O12 C34 C33 116.63(19) . .
O21 C41 C42 112.5(2) . .
O21 C41 H41A 106.0(18) . .
C42 C41 H41A 107.0(18) . .
O21 C41 H41B 108.8(18) . .
C42 C41 H41B 111.8(18) . .
H41A C41 H41B 110(3) . .
C41 C42 H42A 110(2) . .
C41 C42 H42B 111(2) . .
H42A C42 H42B 111(3) . .
C41 C42 H42C 111(2) . .
H42A C42 H42C 108(3) . .
H42B C42 H42C 106(3) . .
O22 C43 C44 112.7(2) . .
O22 C43 H43A 105.3(17) . .
C44 C43 H43A 109.5(17) . .
O22 C43 H43B 109.0(16) . .
C44 C43 H43B 111.6(16) . .
H43A C43 H43B 108(2) . .
C43 C44 H44A 110.6(17) . .
C43 C44 H44B 110.7(19) . .
H44A C44 H44B 107(3) . .
C43 C44 H44C 108.2(19) . .
H44A C44 H44C 112(2) . .
H44B C44 H44C 108(3) . .
C45 O23 H23O 105(3) . .
C46 C45 O23 115.4(4) . .
C46 C45 H45A 108.4 . .
O23 C45 H45A 108.4 . .
C46 C45 H45B 108.4 . .
O23 C45 H45B 108.4 . .
H45A C45 H45B 107.5 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C47 O24 H24O 109(3) . .
O24 C47 C48 110.2(4) . .
O24 C47 H47A 109.6 . .
C48 C47 H47A 109.6 . .
O24 C47 H47B 109.6 . .
C48 C47 H47B 109.6 . .
H47A C47 H47B 108.1 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C49 O25 H25O 105(2) . .
O25 C49 C50 111.2(3) . .
O25 C49 H49A 109.4 . .
C50 C49 H49A 109.4 . .
O25 C49 H49B 109.4 . .
C50 C49 H49B 109.4 . .
H49A C49 H49B 108.0 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.0156(17) .
Ni1 N1 2.0365(19) .
Ni1 O1 2.0563(16) .
Ni1 O13 2.0741(16) 2_665
Ni1 O11 2.1022(16) .
Ni1 O21 2.1051(18) .
Ni2 O11 1.9726(16) .
Ni2 N11 2.0051(19) .
Ni2 O12 2.0284(15) .
Ni2 O12 2.0665(15) 2_665
Ni2 O1 2.1039(16) .
Ni2 O22 2.1351(17) .
N1 C7 1.290(3) .
N1 C8 1.431(3) .
O1 C1 1.344(3) .
O2 C14 1.271(3) .
O3 C14 1.251(3) .
N11 C27 1.298(3) .
N11 C28 1.432(3) .
O11 C21 1.326(3) .
O12 C34 1.289(3) .
O12 Ni2 2.0665(15) 2_665
O13 C34 1.238(3) .
O13 Ni1 2.0741(16) 2_665
O21 C41 1.423(3) .
O21 H21O 0.78(4) .
O22 C43 1.440(3) .
O22 H22O 0.77(3) .
C1 C2 1.404(3) .
C1 C6 1.422(3) .
C2 C3 1.382(4) .
C2 H2 0.91(3) .
C3 C4 1.392(4) .
C3 H3 0.95(3) .
C4 C5 1.372(4) .
C4 H4 0.99(3) .
C5 C6 1.409(3) .
C5 H5 0.99(3) .
C6 C7 1.457(3) .
C7 H7 0.95(3) .
C8 C9 1.401(4) .
C8 C13 1.403(3) .
C9 C10 1.380(4) .
C9 H9 0.94(3) .
C10 C11 1.382(4) .
C10 H10 0.95(3) .
C11 C12 1.376(4) .
C11 Cl1 1.741(3) .
C12 C13 1.395(4) .
C12 H12 0.93(3) .
C13 C14 1.509(3) .
C21 C22 1.413(3) .
C21 C26 1.421(3) .
C22 C23 1.373(4) .
C22 H22 0.92(3) .
C23 C24 1.395(4) .
C23 H23 0.91(3) .
C24 C25 1.375(4) .
C24 H24 0.92(3) .
C25 C26 1.415(3) .
C25 H25 0.90(3) .
C26 C27 1.450(3) .
C27 H27 0.95(3) .
C28 C29 1.399(3) .
C28 C33 1.414(3) .
C29 C30 1.382(4) .
C29 H29 0.94(3) .
C30 C31 1.382(4) .
C30 H30 0.92(3) .
C31 C32 1.381(3) .
C31 Cl2 1.744(2) .
C32 C33 1.399(3) .
C32 H32 0.87(3) .
C33 C34 1.503(3) .
C41 C42 1.502(4) .
C41 H41A 0.91(3) .
C41 H41B 1.04(3) .
C42 H42A 0.94(4) .
C42 H42B 0.97(4) .
C42 H42C 0.91(4) .
C43 C44 1.504(4) .
C43 H43A 0.95(3) .
C43 H43B 0.97(3) .
C44 H44A 1.00(3) .
C44 H44B 0.97(3) .
C44 H44C 0.97(3) .
O23 C45 1.438(5) .
O23 H23O 0.81(4) .
C45 C46 1.401(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
O24 C47 1.450(5) .
O24 H24O 0.98(5) .
C47 C48 1.452(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
O25 C49 1.423(3) .
O25 H25O 0.86(4) .
C49 C50 1.516(5) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
