#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302466.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_4302466
loop_
_publ_author_name
'Pampa Mukherjee'
'Michael G. B. Drew'
'Carlos J. Gómez-García'
'Ashutosh Ghosh'
_publ_section_title
;
The Crucial Role of Polyatomic Anions in Molecular Architecture: Structural
And Magnetic Versatility of Five Nickel(II) Complexes Derived from A
N,N,O-Donor Schiff Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5848
_journal_page_last               5860
_journal_paper_doi               10.1021/ic9001863
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C44 H60 N12 Ni4 O12'
_chemical_formula_weight         1183.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 106.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0663(4)
_cell_length_b                   14.9246(4)
_cell_length_c                   13.9308(4)
_cell_measurement_reflns_used    16508
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.23
_cell_volume                     2402.16(13)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16508
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[σ²(Fo²)+(0.0523P)²+0.0000P] where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                4477
_reflns_number_total             6948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9001863_si_001_5.cif
_cod_data_source_block           5
_cod_original_cell_volume        2402.16(12)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4302466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.35548(3) 0.63303(2) 0.27409(3) 0.01966(10) Uani 1 1 d . . .
Ni2 Ni 0.10233(3) 0.58939(2) 0.25439(3) 0.01931(10) Uani 1 1 d . . .
C12 C 0.2743(2) 0.66619(19) 0.4551(2) 0.0207(6) Uani 1 1 d . . .
C13 C 0.1893(3) 0.6994(2) 0.4964(2) 0.0246(6) Uani 1 1 d . . .
H13 H 0.1127 0.7021 0.4569 0.030 Uiso 1 1 calc R . .
C14 C 0.2176(3) 0.7285(2) 0.5957(2) 0.0291(7) Uani 1 1 d . . .
H14 H 0.1599 0.7513 0.6209 0.035 Uiso 1 1 calc R . .
C15 C 0.3297(3) 0.7239(2) 0.6570(2) 0.0317(7) Uani 1 1 d . . .
H15 H 0.3482 0.7437 0.7231 0.038 Uiso 1 1 calc R . .
C16 C 0.4134(3) 0.6898(2) 0.6186(2) 0.0315(7) Uani 1 1 d . . .
H16 H 0.4887 0.6849 0.6604 0.038 Uiso 1 1 calc R . .
C17 C 0.3895(2) 0.6620(2) 0.5188(2) 0.0237(6) Uani 1 1 d . . .
C18 C 0.4844(2) 0.6242(2) 0.4881(2) 0.0252(7) Uani 1 1 d . . .
H18 H 0.5517 0.6125 0.5394 0.030 Uiso 1 1 calc R . .
C20 C 0.5959(3) 0.5634(2) 0.3912(3) 0.0360(8) Uani 1 1 d . . .
H20A H 0.5847 0.4991 0.3843 0.043 Uiso 1 1 calc R . .
H20B H 0.6570 0.5743 0.4528 0.043 Uiso 1 1 calc R . .
C21 C 0.6343(3) 0.5971(2) 0.3051(2) 0.0325(8) Uani 1 1 d . . .
H21A H 0.7127 0.5766 0.3130 0.039 Uiso 1 1 calc R . .
H21B H 0.6358 0.6621 0.3072 0.039 Uiso 1 1 calc R . .
C22 C 0.5583(3) 0.5674(2) 0.2033(3) 0.0321(8) Uani 1 1 d . . .
H22A H 0.6013 0.5739 0.1546 0.039 Uiso 1 1 calc R . .
H22B H 0.5400 0.5044 0.2065 0.039 Uiso 1 1 calc R . .
C231 C 0.3814(3) 0.5840(2) 0.0706(2) 0.0289(7) Uani 1 1 d . . .
H23A H 0.4307 0.5781 0.0279 0.043 Uiso 1 1 calc R . .
H23B H 0.3192 0.6245 0.0406 0.043 Uiso 1 1 calc R . .
H23C H 0.3502 0.5265 0.0794 0.043 Uiso 1 1 calc R . .
C32 C 0.1448(2) 0.7058(2) 0.0936(2) 0.0212(6) Uani 1 1 d . . .
C33 C 0.2066(3) 0.7752(2) 0.0635(2) 0.0266(7) Uani 1 1 d . . .
H33 H 0.2808 0.7895 0.1030 0.032 Uiso 1 1 calc R . .
C34 C 0.1583(3) 0.8226(2) -0.0240(2) 0.0323(7) Uani 1 1 d . . .
H34 H 0.2015 0.8676 -0.0425 0.039 Uiso 1 1 calc R . .
C35 C 0.0479(3) 0.8051(2) -0.0845(2) 0.0336(8) Uani 1 1 d . . .
H35 H 0.0161 0.8381 -0.1426 0.040 Uiso 1 1 calc R . .
C36 C -0.0134(3) 0.7377(2) -0.0567(2) 0.0293(7) Uani 1 1 d . . .
H36 H -0.0878 0.7253 -0.0972 0.035 Uiso 1 1 calc R . .
C37 C 0.0315(2) 0.6864(2) 0.0307(2) 0.0242(6) Uani 1 1 d . . .
C38 C -0.0357(2) 0.6106(2) 0.0454(2) 0.0248(7) Uani 1 1 d . . .
H38 H -0.0994 0.5962 -0.0083 0.030 Uiso 1 1 calc R . .
C40 C -0.0963(3) 0.4835(2) 0.1160(2) 0.0299(7) Uani 1 1 d . . .
H40A H -0.0537 0.4289 0.1132 0.036 Uiso 1 1 calc R . .
H40B H -0.1591 0.4877 0.0544 0.036 Uiso 1 1 calc R . .
C41 C -0.1461(3) 0.4779(2) 0.2033(2) 0.0294(7) Uani 1 1 d . . .
H41A H -0.2116 0.4373 0.1863 0.035 Uiso 1 1 calc R . .
H41B H -0.1744 0.5367 0.2147 0.035 Uiso 1 1 calc R . .
C42 C -0.0598(3) 0.4460(2) 0.2998(2) 0.0321(7) Uani 1 1 d . . .
H42A H -0.1016 0.4294 0.3471 0.039 Uiso 1 1 calc R . .
H42B H -0.0213 0.3927 0.2856 0.039 Uiso 1 1 calc R . .
C431 C 0.1136(3) 0.4713(2) 0.4339(2) 0.0301(7) Uani 1 1 d . . .
H43A H 0.0730 0.4394 0.4731 0.045 Uiso 1 1 calc R . .
H43B H 0.1615 0.5166 0.4745 0.045 Uiso 1 1 calc R . .
H43C H 0.1612 0.4303 0.4102 0.045 Uiso 1 1 calc R . .
O11 O 0.24738(16) 0.63765(13) 0.36204(14) 0.0228(4) Uani 1 1 d . . .
O31 O 0.19165(16) 0.65868(13) 0.17415(14) 0.0218(4) Uani 1 1 d . . .
O62 O 0.3941(2) 0.82079(15) 0.35494(17) 0.0350(5) Uani 1 1 d . . .
O63 O 0.49737(16) 0.79385(14) 0.25650(15) 0.0242(4) Uani 1 1 d . . .
O52 O 0.2034(2) 0.47968(16) 0.24025(17) 0.0311(6) Uani 0.50 1 d P . .
N52 N 0.2034(2) 0.47968(16) 0.24025(17) 0.0311(6) Uani 0.50 1 d P . .
O53 O 0.3106(2) 0.49717(16) 0.25192(17) 0.0290(5) Uani 0.50 1 d P . .
N53 N 0.3106(2) 0.49717(16) 0.25192(17) 0.0290(5) Uani 0.50 1 d P . .
N19 N 0.4877(2) 0.60486(17) 0.40001(19) 0.0260(6) Uani 1 1 d . . .
N23 N 0.4485(2) 0.61914(17) 0.16832(18) 0.0235(5) Uani 1 1 d . . .
H23D H 0.4696 0.6756 0.1564 0.028 Uiso 1 1 calc R . .
N39 N -0.0189(2) 0.56054(17) 0.12282(18) 0.0227(5) Uani 1 1 d . . .
N61 N 0.4164(2) 0.76963(18) 0.29546(18) 0.0274(6) Uani 1 1 d . . .
N43 N 0.0292(2) 0.51392(17) 0.34730(18) 0.0245(5) Uani 1 1 d . . .
H43D H -0.0088 0.5546 0.3748 0.029 Uiso 1 1 calc R . .
O51 O 0.1818(3) 0.4059(3) 0.2161(3) 0.0204(8) Uani 0.50 1 d P . .
O54 O 0.3594(4) 0.4307(3) 0.2488(4) 0.0359(11) Uani 0.50 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'
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'
N N 0.0061 0.0033 '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
O11 Ni1 N19 88.13(9) . . ?
O11 Ni1 N53 86.47(9) . . ?
N19 Ni1 N53 91.82(10) . . ?
O11 Ni1 O53 86.47(9) . . ?
N19 Ni1 O53 91.82(10) . . ?
N53 Ni1 O53 0.00(14) . . ?
O11 Ni1 O31 75.42(8) . . ?
N19 Ni1 O31 163.48(9) . . ?
N53 Ni1 O31 85.70(9) . . ?
O53 Ni1 O31 85.70(9) . . ?
O11 Ni1 N23 172.03(8) . . ?
N19 Ni1 N23 97.97(10) . . ?
N53 Ni1 N23 88.21(10) . . ?
O53 Ni1 N23 88.21(10) . . ?
O31 Ni1 N23 98.28(8) . . ?
O11 Ni1 N61 97.88(9) . . ?
N19 Ni1 N61 85.73(10) . . ?
N53 Ni1 N61 174.93(10) . . ?
O53 Ni1 N61 174.93(10) . . ?
O31 Ni1 N61 97.89(8) . . ?
N23 Ni1 N61 87.73(10) . . ?
N39 Ni2 O31 88.27(9) . . ?
N39 Ni2 O11 163.91(9) . . ?
O31 Ni2 O11 75.64(8) . . ?
N39 Ni2 O52 92.11(10) . . ?
O31 Ni2 O52 86.03(9) . . ?
O11 Ni2 O52 86.94(9) . . ?
N39 Ni2 N52 92.11(10) . . ?
O31 Ni2 N52 86.03(9) . . ?
O11 Ni2 N52 86.94(9) . . ?
O52 Ni2 N52 0.00(15) . . ?
N39 Ni2 N43 96.98(10) . . ?
O31 Ni2 N43 173.48(8) . . ?
O11 Ni2 N43 99.08(9) . . ?
O52 Ni2 N43 89.89(10) . . ?
N52 Ni2 N43 89.89(10) . . ?
N39 Ni2 O63 84.89(9) . 4_575 ?
O31 Ni2 O63 90.17(8) . 4_575 ?
O11 Ni2 O63 94.92(8) . 4_575 ?
O52 Ni2 O63 175.23(9) . 4_575 ?
N52 Ni2 O63 175.23(9) . 4_575 ?
N43 Ni2 O63 94.15(9) . 4_575 ?
O11 C12 C13 121.2(3) . . ?
O11 C12 C17 121.5(3) . . ?
C13 C12 C17 117.3(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 122.3(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C12 119.5(3) . . ?
C16 C17 C18 117.1(3) . . ?
C12 C17 C18 123.2(3) . . ?
N19 C18 C17 128.4(3) . . ?
N19 C18 H18 115.8 . . ?
C17 C18 H18 115.8 . . ?
N19 C20 C21 114.3(3) . . ?
N19 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
N19 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 114.2(3) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N23 C22 C21 113.3(3) . . ?
N23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
N23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N23 C231 H23A 109.5 . . ?
N23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
N23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
O31 C32 C33 121.1(3) . . ?
O31 C32 C37 121.3(3) . . ?
C33 C32 C37 117.5(3) . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 121.9(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C35 C36 C37 122.6(3) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C32 118.9(3) . . ?
C36 C37 C38 117.3(3) . . ?
C32 C37 C38 123.5(3) . . ?
N39 C38 C37 128.3(3) . . ?
N39 C38 H38 115.9 . . ?
C37 C38 H38 115.9 . . ?
N39 C40 C41 112.7(3) . . ?
N39 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
N39 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 113.6(3) . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N43 C42 C41 113.7(3) . . ?
N43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
N43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
N43 C431 H43A 109.5 . . ?
N43 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
N43 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C12 O11 Ni1 125.98(18) . . ?
C12 O11 Ni2 137.87(18) . . ?
Ni1 O11 Ni2 96.12(8) . . ?
C32 O31 Ni2 125.21(18) . . ?
C32 O31 Ni1 139.39(19) . . ?
Ni2 O31 Ni1 95.12(8) . . ?
N61 O63 Ni2 138.19(19) . 4_675 ?
O51 O52 N53 111.3(3) . . ?
O51 O52 O53 111.3(3) . . ?
N53 O52 O53 0.0(2) . . ?
O51 O52 Ni2 133.3(3) . . ?
N53 O52 Ni2 115.09(19) . . ?
O53 O52 Ni2 115.09(19) . . ?
O51 N52 N53 111.3(3) . . ?
O51 N52 O53 111.3(3) . . ?
N53 N52 O53 0.0(2) . . ?
O51 N52 Ni2 133.3(3) . . ?
N53 N52 Ni2 115.09(19) . . ?
O53 N52 Ni2 115.09(19) . . ?
O54 O53 N52 109.0(3) . . ?
O54 O53 O52 109.0(3) . . ?
N52 O53 O52 0.0(3) . . ?
O54 O53 Ni1 136.0(3) . . ?
N52 O53 Ni1 115.01(18) . . ?
O52 O53 Ni1 115.01(18) . . ?
O54 N53 N52 109.0(3) . . ?
O54 N53 O52 109.0(3) . . ?
N52 N53 O52 0.0(3) . . ?
O54 N53 Ni1 136.0(3) . . ?
N52 N53 Ni1 115.01(18) . . ?
O52 N53 Ni1 115.01(18) . . ?
C18 N19 C20 116.6(3) . . ?
C18 N19 Ni1 123.2(2) . . ?
C20 N19 Ni1 120.2(2) . . ?
C231 N23 C22 108.7(2) . . ?
C231 N23 Ni1 114.95(18) . . ?
C22 N23 Ni1 115.22(19) . . ?
C231 N23 H23D 105.7 . . ?
C22 N23 H23D 105.7 . . ?
Ni1 N23 H23D 105.7 . . ?
C38 N39 C40 117.4(2) . . ?
C38 N39 Ni2 122.3(2) . . ?
C40 N39 Ni2 120.18(19) . . ?
O62 N61 O63 116.9(3) . . ?
O62 N61 Ni1 123.7(2) . . ?
O63 N61 Ni1 118.21(19) . . ?
C431 N43 C42 108.0(2) . . ?
C431 N43 Ni2 114.93(18) . . ?
C42 N43 Ni2 118.12(19) . . ?
C431 N43 H43D 104.8 . . ?
C42 N43 H43D 104.8 . . ?
Ni2 N43 H43D 104.8 . . ?
N52 O51 O52 0.0(2) . . ?
N53 O54 O53 0.0(3) . . ?
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 O11 2.032(2) . ?
Ni1 N19 2.046(2) . ?
Ni1 N53 2.098(2) . ?
Ni1 O53 2.098(2) . ?
Ni1 O31 2.0989(18) . ?
Ni1 N23 2.104(2) . ?
Ni1 N61 2.158(3) . ?
Ni2 N39 2.034(2) . ?
Ni2 O31 2.043(2) . ?
Ni2 O11 2.0777(19) . ?
Ni2 O52 2.084(2) . ?
Ni2 N52 2.084(2) . ?
Ni2 N43 2.093(2) . ?
Ni2 O63 2.159(2) 4_575 ?
C12 O11 1.313(3) . ?
C12 C13 1.404(4) . ?
C12 C17 1.419(4) . ?
C13 C14 1.394(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.448(4) . ?
C18 N19 1.272(4) . ?
C18 H18 0.9300 . ?
C20 N19 1.482(4) . ?
C20 C21 1.493(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.516(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N23 1.489(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C231 N23 1.465(4) . ?
C231 H23A 0.9600 . ?
C231 H23B 0.9600 . ?
C231 H23C 0.9600 . ?
C32 O31 1.306(3) . ?
C32 C33 1.409(4) . ?
C32 C37 1.426(4) . ?
C33 C34 1.384(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.369(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.408(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.440(4) . ?
C38 N39 1.280(4) . ?
C38 H38 0.9300 . ?
C40 N39 1.467(4) . ?
C40 C41 1.506(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.520(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N43 1.486(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C431 N43 1.479(4) . ?
C431 H43A 0.9600 . ?
C431 H43B 0.9600 . ?
C431 H43C 0.9600 . ?
O62 N61 1.213(3) . ?
O63 N61 1.298(3) . ?
O63 Ni2 2.160(2) 4_675 ?
O52 O51 1.158(4) . ?
O52 N53 1.284(3) . ?
O52 O53 1.284(3) . ?
N52 O51 1.158(4) . ?
N52 N53 1.284(3) . ?
N52 O53 1.284(3) . ?
O53 O54 1.161(5) . ?
N53 O54 1.161(5) . ?
N23 H23D 0.9100 . ?
N43 H43D 0.9100 . ?
