#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220116.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_7220116
loop_
_publ_author_name
'Niu, Meiju'
'Li, Zhen'
'Li, Huanhuan'
'Li, Xiao'
'Dou, Jianmin'
'Wang, Suna'
_publ_section_title
;
 DNA/protein interaction, cytotoxic activity and magnetic properties of
 amino-alcohol Schiff base derived Cu(II)/Ni(II) metal complexes:
 Influence of the nuclearity and metal ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA00623F
_journal_year                    2015
_chemical_formula_sum            'C32 H50 N2 Ni2 O12'
_chemical_formula_weight         772.16
_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
_audit_update_record
;
2015-01-06 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.2240(10)
_cell_angle_beta                 97.4350(10)
_cell_angle_gamma                104.270(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2560(10)
_cell_length_b                   11.9039(12)
_cell_length_c                   15.3331(16)
_cell_measurement_reflns_used    2865
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.61
_cell_volume                     1797.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9307
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+1.2043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4157
_reflns_number_total             6244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00623f2.cif
_cod_data_source_block           110520b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220116
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 0.09491(5) 0.97557(4) 0.08121(3) 0.03303(17) Uani 1 1 d .
Ni2 Ni 0.06153(5) 0.40125(4) 0.53822(3) 0.02944(16) Uani 1 1 d .
N1 N 0.2902(4) 1.0461(3) 0.1292(2) 0.0351(8) Uani 1 1 d .
N2 N 0.1928(3) 0.3177(3) 0.4976(2) 0.0314(8) Uani 1 1 d .
O1 O 0.1135(3) 0.8678(2) 0.18674(17) 0.0371(7) Uani 1 1 d .
H1 H 0.0900 0.9099 0.2208 0.045 Uiso 1 1 calc R
O2 O 0.3601(3) 1.0263(3) 0.36980(19) 0.0540(9) Uani 1 1 d .
H2 H 0.2940 0.9775 0.3822 0.081 Uiso 1 1 calc R
O3 O 0.1014(3) 1.0854(2) -0.01790(17) 0.0355(7) Uani 1 1 d .
O4 O 0.0120(3) 1.0827(2) 0.15220(18) 0.0408(7) Uani 1 1 d .
O5 O -0.0112(3) 0.9881(3) 0.2759(2) 0.0500(8) Uani 1 1 d .
O6 O 0.1448(3) 0.8566(3) -0.00838(19) 0.0459(8) Uani 1 1 d .
H6 H 0.1200 0.8795 -0.0566 0.069 Uiso 1 1 d R
O7 O 0.0800(3) 0.2989(2) 0.64670(17) 0.0326(6) Uani 1 1 d .
H7 H 0.0176 0.2443 0.6262 0.039 Uiso 1 1 calc R
O8 O 0.1615(3) 0.0266(3) 0.5860(2) 0.0515(9) Uani 1 1 d .
H8 H 0.1222 0.0312 0.6286 0.077 Uiso 1 1 calc R
O9 O 0.0647(3) 0.4959(2) 0.42994(17) 0.0316(6) Uani 1 1 d .
O10 O -0.1169(3) 0.2869(2) 0.48321(18) 0.0372(7) Uani 1 1 d .
O11 O -0.1539(3) 0.1586(3) 0.58708(19) 0.0422(7) Uani 1 1 d .
O12 O 0.2231(3) 0.5422(2) 0.59770(18) 0.0405(7) Uani 1 1 d .
H12 H 0.2113 0.5969 0.5680 0.061 Uiso 1 1 d R
C1 C 0.2551(5) 0.8722(4) 0.2110(3) 0.0402(11) Uani 1 1 d .
H1A H 0.2825 0.8223 0.1705 0.048 Uiso 1 1 calc R
H1B H 0.2682 0.8430 0.2695 0.048 Uiso 1 1 calc R
C2 C 0.3447(4) 0.9950(4) 0.2096(3) 0.0368(10) Uani 1 1 d .
C3 C 0.3275(5) 1.0702(4) 0.2870(3) 0.0406(11) Uani 1 1 d .
H3A H 0.3850 1.1478 0.2841 0.049 Uiso 1 1 calc R
H3B H 0.2341 1.0762 0.2811 0.049 Uiso 1 1 calc R
C4 C 0.4954(5) 0.9920(5) 0.2154(3) 0.0525(13) Uani 1 1 d .
H4A H 0.5504 1.0713 0.2215 0.063 Uiso 1 1 calc R
H4B H 0.5184 0.9535 0.2688 0.063 Uiso 1 1 calc R
C5 C 0.5353(6) 0.9328(6) 0.1395(4) 0.087(2) Uani 1 1 d .
H5A H 0.4926 0.8513 0.1380 0.131 Uiso 1 1 calc R
H5B H 0.6321 0.9441 0.1468 0.131 Uiso 1 1 calc R
H5C H 0.5066 0.9653 0.0853 0.131 Uiso 1 1 calc R
C6 C 0.3628(5) 1.1374(4) 0.1003(3) 0.0428(11) Uani 1 1 d .
H6A H 0.4498 1.1649 0.1304 0.051 Uiso 1 1 calc R
C7 C 0.3262(5) 1.2032(4) 0.0262(3) 0.0388(10) Uani 1 1 d .
C8 C 0.2015(4) 1.1751(4) -0.0301(3) 0.0359(10) Uani 1 1 d .
C9 C 0.1875(5) 1.2471(4) -0.1005(3) 0.0504(13) Uani 1 1 d .
H9 H 0.1069 1.2300 -0.1391 0.061 Uiso 1 1 calc R
C10 C 0.2877(6) 1.3416(4) -0.1148(3) 0.0599(15) Uani 1 1 d .
H10 H 0.2737 1.3875 -0.1623 0.072 Uiso 1 1 calc R
C11 C 0.4085(6) 1.3697(4) -0.0603(3) 0.0665(16) Uani 1 1 d .
H11 H 0.4766 1.4343 -0.0702 0.080 Uiso 1 1 calc R
C12 C 0.4269(5) 1.3016(4) 0.0083(3) 0.0586(14) Uani 1 1 d .
H12A H 0.5092 1.3204 0.0452 0.070 Uiso 1 1 calc R
C13 C -0.0297(4) 1.0676(4) 0.2263(3) 0.0387(10) Uani 1 1 d .
C14 C -0.1009(6) 1.1533(5) 0.2566(3) 0.0639(15) Uani 1 1 d .
H14A H -0.1952 1.1304 0.2326 0.096 Uiso 1 1 calc R
H14B H -0.0607 1.2288 0.2368 0.096 Uiso 1 1 calc R
H14C H -0.0925 1.1556 0.3197 0.096 Uiso 1 1 calc R
C15 C 0.0913(8) 0.7326(5) -0.0065(4) 0.083(2) Uani 1 1 d .
H15A H 0.0783 0.7121 0.0535 0.099 Uiso 1 1 calc R
H15B H 0.0031 0.7114 -0.0422 0.099 Uiso 1 1 calc R
C16 C 0.1765(9) 0.6668(6) -0.0376(5) 0.124(3) Uani 1 1 d .
H16A H 0.1863 0.6836 -0.0980 0.186 Uiso 1 1 calc R
H16B H 0.1361 0.5856 -0.0332 0.186 Uiso 1 1 calc R
H16C H 0.2641 0.6871 -0.0026 0.186 Uiso 1 1 calc R
C17 C 0.2065(4) 0.2669(4) 0.6498(3) 0.0375(10) Uani 1 1 d .
H17A H 0.2053 0.2021 0.6881 0.045 Uiso 1 1 calc R
H17B H 0.2796 0.3315 0.6750 0.045 Uiso 1 1 calc R
C18 C 0.2347(4) 0.2331(3) 0.5591(3) 0.0335(10) Uani 1 1 d .
C19 C 0.1433(4) 0.1135(3) 0.5274(3) 0.0383(10) Uani 1 1 d .
H19A H 0.0491 0.1171 0.5209 0.046 Uiso 1 1 calc R
H19B H 0.1635 0.0936 0.4701 0.046 Uiso 1 1 calc R
C20 C 0.3847(4) 0.2301(4) 0.5634(3) 0.0464(12) Uani 1 1 d .
H20A H 0.4033 0.1766 0.6081 0.056 Uiso 1 1 calc R
H20B H 0.3973 0.1989 0.5075 0.056 Uiso 1 1 calc R
C21 C 0.4892(5) 0.3451(5) 0.5834(4) 0.0733(17) Uani 1 1 d .
H21A H 0.4682 0.4012 0.5427 0.110 Uiso 1 1 calc R
H21B H 0.5779 0.3351 0.5778 0.110 Uiso 1 1 calc R
H21C H 0.4877 0.3718 0.6423 0.110 Uiso 1 1 calc R
C22 C 0.2303(4) 0.3244(4) 0.4212(3) 0.0392(11) Uani 1 1 d .
H22 H 0.2848 0.2761 0.4087 0.047 Uiso 1 1 calc R
C23 C 0.1972(4) 0.3990(4) 0.3520(3) 0.0365(10) Uani 1 1 d .
C24 C 0.1219(4) 0.4830(3) 0.3594(3) 0.0331(10) Uani 1 1 d .
C25 C 0.1093(5) 0.5523(4) 0.2871(3) 0.0477(12) Uani 1 1 d .
H25 H 0.0638 0.6104 0.2907 0.057 Uiso 1 1 calc R
C26 C 0.1614(6) 0.5379(4) 0.2109(3) 0.0591(15) Uani 1 1 d .
H26 H 0.1490 0.5853 0.1640 0.071 Uiso 1 1 calc R
C27 C 0.2317(6) 0.4544(5) 0.2028(3) 0.0644(16) Uani 1 1 d .
H27 H 0.2656 0.4437 0.1508 0.077 Uiso 1 1 calc R
C28 C 0.2500(5) 0.3879(4) 0.2732(3) 0.0526(13) Uani 1 1 d .
H28 H 0.2996 0.3328 0.2689 0.063 Uiso 1 1 calc R
C29 C -0.1914(4) 0.2007(3) 0.5166(3) 0.0327(9) Uani 1 1 d .
C30 C -0.3296(5) 0.1480(4) 0.4673(3) 0.0500(12) Uani 1 1 d .
H30A H -0.3233 0.0899 0.4255 0.075 Uiso 1 1 calc R
H30B H -0.3637 0.2073 0.4368 0.075 Uiso 1 1 calc R
H30C H -0.3900 0.1131 0.5080 0.075 Uiso 1 1 calc R
C31 C 0.2340(6) 0.5735(5) 0.6893(3) 0.0609(15) Uani 1 1 d .
H31A H 0.1935 0.5057 0.7205 0.073 Uiso 1 1 calc R
H31B H 0.1836 0.6314 0.6959 0.073 Uiso 1 1 calc R
C32 C 0.3746(7) 0.6193(6) 0.7284(4) 0.106(3) Uani 1 1 d .
H32A H 0.4270 0.5658 0.7164 0.160 Uiso 1 1 calc R
H32B H 0.3786 0.6298 0.7908 0.160 Uiso 1 1 calc R
H32C H 0.4110 0.6925 0.7036 0.160 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
O3 Ni1 N1 92.26(12) . .
O3 Ni1 O3 80.75(12) . 2_575
N1 Ni1 O3 172.86(12) . 2_575
O3 Ni1 O4 89.53(11) . .
N1 Ni1 O4 96.79(13) . .
O3 Ni1 O4 84.71(12) 2_575 .
O3 Ni1 O1 173.13(12) . .
N1 Ni1 O1 81.07(12) . .
O3 Ni1 O1 105.87(11) 2_575 .
O4 Ni1 O1 92.88(11) . .
O3 Ni1 O6 86.82(11) . .
N1 Ni1 O6 93.52(13) . .
O3 Ni1 O6 84.66(12) 2_575 .
O4 Ni1 O6 169.19(12) . .
O1 Ni1 O6 91.92(11) . .
O9 Ni2 N2 91.70(12) . .
O9 Ni2 O10 90.94(11) . .
N2 Ni2 O10 98.13(12) . .
O9 Ni2 O7 173.02(11) . .
N2 Ni2 O7 81.65(12) . .
O10 Ni2 O7 92.10(11) . .
O9 Ni2 O9 81.75(11) . 2_566
N2 Ni2 O9 172.88(12) . 2_566
O10 Ni2 O9 84.82(11) . 2_566
O7 Ni2 O9 104.79(10) . 2_566
O9 Ni2 O12 85.81(11) . .
N2 Ni2 O12 92.31(12) . .
O10 Ni2 O12 169.15(11) . .
O7 Ni2 O12 92.31(11) . .
O9 Ni2 O12 84.48(11) 2_566 .
C6 N1 C2 119.3(4) . .
C6 N1 Ni1 123.9(3) . .
C2 N1 Ni1 116.4(3) . .
C22 N2 C18 119.0(3) . .
C22 N2 Ni2 124.8(3) . .
C18 N2 Ni2 115.9(2) . .
C1 O1 Ni1 108.6(2) . .
C1 O1 H1 109.5 . .
Ni1 O1 H1 93.2 . .
C3 O2 H2 109.5 . .
C8 O3 Ni1 127.5(3) . .
C8 O3 Ni1 133.0(3) . 2_575
Ni1 O3 Ni1 99.25(12) . 2_575
C13 O4 Ni1 129.0(3) . .
C15 O6 Ni1 122.0(3) . .
C15 O6 H6 109.6 . .
Ni1 O6 H6 102.3 . .
C17 O7 Ni2 107.9(2) . .
C17 O7 H7 109.5 . .
Ni2 O7 H7 94.5 . .
C19 O8 H8 109.5 . .
C24 O9 Ni2 127.5(2) . .
C24 O9 Ni2 134.0(2) . 2_566
Ni2 O9 Ni2 98.25(11) . 2_566
C29 O10 Ni2 129.7(3) . .
C31 O12 Ni2 120.6(3) . .
C31 O12 H12 109.5 . .
Ni2 O12 H12 102.2 . .
O1 C1 C2 112.1(3) . .
O1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
O1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
N1 C2 C1 105.9(3) . .
N1 C2 C3 105.6(3) . .
C1 C2 C3 110.8(4) . .
N1 C2 C4 115.4(4) . .
C1 C2 C4 110.1(4) . .
C3 C2 C4 109.1(4) . .
O2 C3 C2 113.4(3) . .
O2 C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
O2 C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C5 C4 C2 116.8(4) . .
C5 C4 H4A 108.1 . .
C2 C4 H4A 108.1 . .
C5 C4 H4B 108.1 . .
C2 C4 H4B 108.1 . .
H4A C4 H4B 107.3 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C7 127.8(4) . .
N1 C6 H6A 116.1 . .
C7 C6 H6A 116.1 . .
C12 C7 C8 118.4(4) . .
C12 C7 C6 116.0(4) . .
C8 C7 C6 125.5(4) . .
O3 C8 C9 120.6(4) . .
O3 C8 C7 122.5(4) . .
C9 C8 C7 117.0(4) . .
C10 C9 C8 122.4(5) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C9 C10 C11 120.9(5) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 118.6(5) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
C11 C12 C7 122.6(5) . .
C11 C12 H12A 118.7 . .
C7 C12 H12A 118.7 . .
O5 C13 O4 123.8(4) . .
O5 C13 C14 119.1(4) . .
O4 C13 C14 117.0(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 O6 113.9(6) . .
C16 C15 H15A 108.8 . .
O6 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
O6 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O7 C17 C18 112.8(3) . .
O7 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
O7 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
N2 C18 C17 106.1(3) . .
N2 C18 C19 106.2(3) . .
C17 C18 C19 110.6(3) . .
N2 C18 C20 114.7(3) . .
C17 C18 C20 109.8(3) . .
C19 C18 C20 109.4(3) . .
O8 C19 C18 112.1(3) . .
O8 C19 H19A 109.2 . .
C18 C19 H19A 109.2 . .
O8 C19 H19B 109.2 . .
C18 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
C21 C20 C18 116.4(4) . .
C21 C20 H20A 108.2 . .
C18 C20 H20A 108.2 . .
C21 C20 H20B 108.2 . .
C18 C20 H20B 108.2 . .
H20A C20 H20B 107.3 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 C23 127.0(4) . .
N2 C22 H22 116.5 . .
C23 C22 H22 116.5 . .
C28 C23 C24 119.2(4) . .
C28 C23 C22 115.5(4) . .
C24 C23 C22 125.3(4) . .
O9 C24 C25 120.7(4) . .
O9 C24 C23 122.8(4) . .
C25 C24 C23 116.5(4) . .
C26 C25 C24 122.5(4) . .
C26 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
C25 C26 C27 121.0(4) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C28 C27 C26 118.0(4) . .
C28 C27 H27 121.0 . .
C26 C27 H27 121.0 . .
C27 C28 C23 122.7(4) . .
C27 C28 H28 118.6 . .
C23 C28 H28 118.6 . .
O11 C29 O10 123.0(4) . .
O11 C29 C30 119.6(4) . .
O10 C29 C30 117.4(4) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O12 C31 C32 112.0(5) . .
O12 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
O12 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O3 2.005(3) .
Ni1 N1 2.011(4) .
Ni1 O3 2.071(3) 2_575
Ni1 O4 2.073(3) .
Ni1 O1 2.087(3) .
Ni1 O6 2.163(3) .
Ni2 O9 2.009(3) .
Ni2 N2 2.015(3) .
Ni2 O10 2.068(3) .
Ni2 O7 2.082(3) .
Ni2 O9 2.087(3) 2_566
Ni2 O12 2.149(3) .
N1 C6 1.273(5) .
N1 C2 1.481(5) .
N2 C22 1.276(5) .
N2 C18 1.485(5) .
O1 C1 1.439(5) .
O1 H1 0.8200 .
O2 C3 1.406(5) .
O2 H2 0.8200 .
O3 C8 1.320(5) .
O3 Ni1 2.071(3) 2_575
O4 C13 1.264(5) .
O5 C13 1.251(5) .
O6 C15 1.444(6) .
O6 H6 0.8200 .
O7 C17 1.435(5) .
O7 H7 0.8200 .
O8 C19 1.404(5) .
O8 H8 0.8200 .
O9 C24 1.320(4) .
O9 Ni2 2.087(3) 2_566
O10 C29 1.272(5) .
O11 C29 1.248(5) .
O12 C31 1.435(6) .
O12 H12 0.8201 .
C1 C2 1.525(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.539(6) .
C2 C4 1.545(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.510(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.445(6) .
C6 H6A 0.9300 .
C7 C12 1.412(6) .
C7 C8 1.413(6) .
C8 C9 1.396(6) .
C9 C10 1.364(6) .
C9 H9 0.9300 .
C10 C11 1.368(7) .
C10 H10 0.9300 .
C11 C12 1.353(7) .
C11 H11 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.497(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.431(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.529(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.537(6) .
C18 C20 1.541(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.518(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.447(6) .
C22 H22 0.9300 .
C23 C28 1.406(6) .
C23 C24 1.418(6) .
C24 C25 1.396(6) .
C25 C26 1.374(6) .
C25 H25 0.9300 .
C26 C27 1.378(7) .
C26 H26 0.9300 .
C27 C28 1.362(6) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.501(6) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.457(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
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
O2 H2 O11 0.82 1.99 2.799(4) 170.5 2_566
O8 H8 O5 0.82 1.95 2.759(4) 169.2 2_566
C30 H30A O8 0.96 2.43 3.174(6) 133.9 2_556
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_4
O3 Ni1 N1 C6 7.2(4) . .
O4 Ni1 N1 C6 -82.6(4) . .
O1 Ni1 N1 C6 -174.5(4) . .
O6 Ni1 N1 C6 94.2(4) . .
O3 Ni1 N1 C2 179.7(3) . .
O4 Ni1 N1 C2 90.0(3) . .
O1 Ni1 N1 C2 -1.9(3) . .
O6 Ni1 N1 C2 -93.3(3) . .
O9 Ni2 N2 C22 -9.6(4) . .
O10 Ni2 N2 C22 81.6(4) . .
O7 Ni2 N2 C22 172.6(4) . .
O12 Ni2 N2 C22 -95.4(4) . .
O9 Ni2 N2 C18 177.6(3) . .
O10 Ni2 N2 C18 -91.3(3) . .
O7 Ni2 N2 C18 -0.3(3) . .
O12 Ni2 N2 C18 91.7(3) . .
N1 Ni1 O1 C1 -21.6(2) . .
O3 Ni1 O1 C1 156.7(2) 2_575 .
O4 Ni1 O1 C1 -118.0(2) . .
O6 Ni1 O1 C1 71.7(2) . .
N1 Ni1 O3 C8 -6.9(3) . .
O3 Ni1 O3 C8 174.6(4) 2_575 .
O4 Ni1 O3 C8 89.9(3) . .
O6 Ni1 O3 C8 -100.3(3) . .
N1 Ni1 O3 Ni1 178.50(13) . 2_575
O3 Ni1 O3 Ni1 0.0 2_575 2_575
O4 Ni1 O3 Ni1 -84.72(13) . 2_575
O6 Ni1 O3 Ni1 85.10(13) . 2_575
O3 Ni1 O4 C13 176.0(4) . .
N1 Ni1 O4 C13 -91.8(4) . .
O3 Ni1 O4 C13 95.2(4) 2_575 .
O1 Ni1 O4 C13 -10.4(4) . .
O6 Ni1 O4 C13 105.8(6) . .
O3 Ni1 O6 C15 -145.1(4) . .
N1 Ni1 O6 C15 122.8(4) . .
O3 Ni1 O6 C15 -64.1(4) 2_575 .
O4 Ni1 O6 C15 -74.7(7) . .
O1 Ni1 O6 C15 41.6(4) . .
N2 Ni2 O7 C17 23.0(2) . .
O10 Ni2 O7 C17 120.9(2) . .
O9 Ni2 O7 C17 -153.9(2) 2_566 .
O12 Ni2 O7 C17 -69.0(2) . .
N2 Ni2 O9 C24 8.3(3) . .
O10 Ni2 O9 C24 -89.9(3) . .
O9 Ni2 O9 C24 -174.5(4) 2_566 .
O12 Ni2 O9 C24 100.5(3) . .
N2 Ni2 O9 Ni2 -177.21(13) . 2_566
O10 Ni2 O9 Ni2 84.62(12) . 2_566
O9 Ni2 O9 Ni2 0.0 2_566 2_566
O12 Ni2 O9 Ni2 -85.02(12) . 2_566
O9 Ni2 O10 C29 -175.4(3) . .
N2 Ni2 O10 C29 92.7(3) . .
O7 Ni2 O10 C29 10.9(3) . .
O9 Ni2 O10 C29 -93.8(3) 2_566 .
O12 Ni2 O10 C29 -103.0(6) . .
O9 Ni2 O12 C31 145.3(3) . .
N2 Ni2 O12 C31 -123.1(3) . .
O10 Ni2 O12 C31 72.5(7) . .
O7 Ni2 O12 C31 -41.4(3) . .
O9 Ni2 O12 C31 63.2(3) 2_566 .
Ni1 O1 C1 C2 41.5(4) . .
C6 N1 C2 C1 -163.9(4) . .
Ni1 N1 C2 C1 23.2(4) . .
C6 N1 C2 C3 78.6(5) . .
Ni1 N1 C2 C3 -94.3(3) . .
C6 N1 C2 C4 -41.9(6) . .
Ni1 N1 C2 C4 145.2(3) . .
O1 C1 C2 N1 -42.1(4) . .
O1 C1 C2 C3 71.8(4) . .
O1 C1 C2 C4 -167.5(3) . .
N1 C2 C3 O2 173.2(3) . .
C1 C2 C3 O2 59.0(5) . .
C4 C2 C3 O2 -62.3(5) . .
N1 C2 C4 C5 -55.1(6) . .
C1 C2 C4 C5 64.6(6) . .
C3 C2 C4 C5 -173.6(4) . .
C2 N1 C6 C7 -176.8(4) . .
Ni1 N1 C6 C7 -4.4(7) . .
N1 C6 C7 C12 -180.0(5) . .
N1 C6 C7 C8 -2.0(8) . .
Ni1 O3 C8 C9 -176.7(3) . .
Ni1 O3 C8 C9 -4.0(6) 2_575 .
Ni1 O3 C8 C7 3.3(6) . .
Ni1 O3 C8 C7 176.0(3) 2_575 .
C12 C7 C8 O3 -179.4(4) . .
C6 C7 C8 O3 2.6(7) . .
C12 C7 C8 C9 0.6(7) . .
C6 C7 C8 C9 -177.4(4) . .
O3 C8 C9 C10 179.1(5) . .
C7 C8 C9 C10 -0.9(7) . .
C8 C9 C10 C11 0.5(9) . .
C9 C10 C11 C12 0.1(9) . .
C10 C11 C12 C7 -0.4(9) . .
C8 C7 C12 C11 0.0(8) . .
C6 C7 C12 C11 178.2(5) . .
Ni1 O4 C13 O5 9.6(7) . .
Ni1 O4 C13 C14 -172.5(3) . .
Ni1 O6 C15 C16 -152.7(5) . .
Ni2 O7 C17 C18 -42.1(4) . .
C22 N2 C18 C17 166.0(4) . .
Ni2 N2 C18 C17 -20.7(4) . .
C22 N2 C18 C19 -76.3(5) . .
Ni2 N2 C18 C19 97.0(3) . .
C22 N2 C18 C20 44.6(5) . .
Ni2 N2 C18 C20 -142.0(3) . .
O7 C17 C18 N2 41.3(4) . .
O7 C17 C18 C19 -73.4(4) . .
O7 C17 C18 C20 165.7(3) . .
N2 C18 C19 O8 -173.1(3) . .
C17 C18 C19 O8 -58.4(4) . .
C20 C18 C19 O8 62.7(4) . .
N2 C18 C20 C21 54.0(6) . .
C17 C18 C20 C21 -65.3(5) . .
C19 C18 C20 C21 173.1(4) . .
C18 N2 C22 C23 178.5(4) . .
Ni2 N2 C22 C23 5.8(7) . .
N2 C22 C23 C28 -179.0(5) . .
N2 C22 C23 C24 3.5(8) . .
Ni2 O9 C24 C25 176.6(3) . .
Ni2 O9 C24 C25 4.2(6) 2_566 .
Ni2 O9 C24 C23 -2.7(6) . .
Ni2 O9 C24 C23 -175.2(3) 2_566 .
C28 C23 C24 O9 177.4(4) . .
C22 C23 C24 O9 -5.2(7) . .
C28 C23 C24 C25 -1.9(7) . .
C22 C23 C24 C25 175.4(4) . .
O9 C24 C25 C26 -176.7(5) . .
C23 C24 C25 C26 2.7(7) . .
C24 C25 C26 C27 -1.2(9) . .
C25 C26 C27 C28 -1.1(9) . .
C26 C27 C28 C23 1.8(9) . .
C24 C23 C28 C27 -0.3(8) . .
C22 C23 C28 C27 -177.9(5) . .
Ni2 O10 C29 O11 -12.8(6) . .
Ni2 O10 C29 C30 167.9(3) . .
Ni2 O12 C31 C32 148.5(4) . .
