#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/09/2230906.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230906
loop_
_publ_author_name
'Jin, Guang-Hua'
'Li, Xifeng'
'Hu, Chunyue'
'Hu, Lixin'
_publ_section_title
;
 Diaqua[5,5'-dicarboxy-2,2'-(propane-1,3-diyl)bis(1H-imidazole-4-carboxylato)]nickel(II)
 dihydrate
;
_journal_coeditor_code           WM2496
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m988
_journal_paper_doi               10.1107/S1600536811024391
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C13 H10 N4 O8) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C13 H14 N4 Ni O10, 2(H2 O1)'
_chemical_formula_sum            'C13 H18 N4 Ni O12'
_chemical_formula_weight         481.02
_chemical_name_systematic
;
Diaqua[5,5'-dicarboxy-2,2'-(propane-1,3-diyl)bis(1H-imidazole-4-
carboxylato)]nickel(II) dihydrate
;
_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                108.81(3)
_cell_angle_beta                 92.34(3)
_cell_angle_gamma                116.18(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9852(18)
_cell_length_b                   9.4392(19)
_cell_length_c                   12.538(3)
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8605
_cell_measurement_theta_min      2.5867
_cell_volume                     882.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9532
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.8430
_exptl_absorpt_correction_T_min  0.7899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.3821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                3037
_reflns_number_total             3451
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2496.cif
_cod_data_source_block           I
_cod_database_code               2230906
_cod_database_fobs_code          2230906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 -0.42402(4) 0.90838(4) 0.72525(3) 0.02527(13) Uani d . 1 1 . .
N N1 -0.3010(3) 0.8092(3) 0.79563(19) 0.0263(5) Uani d . 1 1 . .
N N2 -0.1769(3) 0.6933(3) 0.8643(2) 0.0316(5) Uani d . 1 1 . .
H H2 -0.1639 0.6220 0.8872 0.038 Uiso calc R 1 1 . .
N N3 -0.6835(3) 0.7484(3) 0.69036(17) 0.0230(5) Uani d . 1 1 . .
N N4 -0.9581(3) 0.5817(3) 0.65436(18) 0.0251(5) Uani d . 1 1 . .
H H4 -1.0542 0.4986 0.6509 0.030 Uiso calc R 1 1 . .
O O1 -0.1678(2) 1.1022(3) 0.75887(18) 0.0361(5) Uani d . 1 1 . .
O O2 0.0976(2) 1.1730(3) 0.8274(2) 0.0443(5) Uani d . 1 1 . .
O O3 0.2406(2) 1.0420(3) 0.90408(18) 0.0382(5) Uani d . 1 1 . .
H H3 0.1934 1.0939 0.8789 0.046 Uiso d R 1 1 . .
O O4 0.1688(3) 0.8133(3) 0.94778(18) 0.0394(5) Uani d . 1 1 . .
O O5 -0.5025(2) 1.0349(2) 0.65068(17) 0.0319(4) Uani d . 1 1 . .
O O6 -0.7326(2) 1.0223(3) 0.56576(19) 0.0371(5) Uani d . 1 1 . .
O O7 -1.0474(2) 0.8392(3) 0.5275(2) 0.0451(6) Uani d . 1 1 . .
H H7 -0.9373 0.9087 0.5364 0.054 Uiso d R 1 1 . .
O O8 -1.2265(2) 0.6084(2) 0.55412(17) 0.0356(5) Uani d . 1 1 . .
O O9 -0.4159(2) 0.7760(2) 0.55768(16) 0.0303(4) Uani d . 1 1 . .
H H9A -0.3629 0.7202 0.5567 0.036 Uiso d R 1 1 . .
H H9B -0.3671 0.8430 0.5235 0.036 Uiso d R 1 1 . .
O O10 -0.4382(2) 1.0567(3) 0.88393(17) 0.0436(5) Uani d . 1 1 . .
H H10A -0.5282 1.0618 0.8968 0.052 Uiso d R 1 1 . .
H H10B -0.3653 1.0951 0.9453 0.052 Uiso d R 1 1 . .
O O11 -0.2803(3) 0.3396(3) 0.6349(2) 0.0513(6) Uani d . 1 1 . .
H H11A -0.3282 0.2375 0.6319 0.062 Uiso d R 1 1 . .
H H11B -0.3368 0.3486 0.5839 0.062 Uiso d R 1 1 . .
O O12 0.1580(4) 0.5672(3) 1.0849(3) 0.0723(8) Uani d . 1 1 . .
H H12A 0.1773 0.6568 1.1416 0.087 Uiso d R 1 1 . .
H H12B 0.2033 0.6225 1.0429 0.087 Uiso d R 1 1 . .
C C1 -0.0641(3) 1.0721(4) 0.8012(2) 0.0301(6) Uani d . 1 1 . .
C C2 -0.1280(3) 0.9137(3) 0.8225(2) 0.0247(5) Uani d . 1 1 . .
C C3 -0.0494(3) 0.8432(3) 0.8655(2) 0.0260(6) Uani d . 1 1 . .
C C4 0.1325(3) 0.9006(3) 0.9095(2) 0.0279(6) Uani d . 1 1 . .
C C5 -0.3264(3) 0.6761(4) 0.8214(3) 0.0331(6) Uani d . 1 1 A .
C C6 -0.4936(4) 0.5266(5) 0.8043(4) 0.0640(10) Uani d . 1 1 . .
H H6BC -0.4708 0.4323 0.7944 0.077 Uiso calc PR 0.531(6) 1 A 2
H H6BD -0.5280 0.5511 0.8775 0.077 Uiso calc PR 0.531(6) 1 A 2
H H6AA -0.4784 0.4641 0.8480 0.077 Uiso d PR 0.469(6) 1 A 1
H H6AB -0.5309 0.4519 0.7234 0.077 Uiso d PR 0.469(6) 1 A 1
C C7 -0.6258(7) 0.5718(7) 0.8422(5) 0.0250(14) Uani d P 0.469(6) 1 A 1
H H7A -0.5750 0.6952 0.8718 0.030 Uiso calc PR 0.469(6) 1 A 1
H H7B -0.6568 0.5367 0.9063 0.030 Uiso calc PR 0.469(6) 1 A 1
C C8 -0.7859(4) 0.5000(4) 0.7560(3) 0.0435(8) Uani d . 1 1 . .
H H8BC -0.8907 0.3927 0.7314 0.052 Uiso calc PR 0.531(6) 1 A 2
H H8BD -0.7651 0.5553 0.8391 0.052 Uiso calc PR 0.531(6) 1 A 2
H H8AA -0.8817 0.4600 0.7918 0.052 Uiso d PR 0.469(6) 1 A 1
H H8AB -0.7941 0.4006 0.6950 0.052 Uiso d PR 0.469(6) 1 A 1
C C9 -0.8044(3) 0.6107(3) 0.7005(2) 0.0241(5) Uani d . 1 1 A .
C C10 -0.9358(3) 0.7068(3) 0.6140(2) 0.0242(5) Uani d . 1 1 . .
C C11 -1.0812(3) 0.7141(3) 0.5620(2) 0.0284(6) Uani d . 1 1 . .
C C12 -0.7641(3) 0.8093(3) 0.6366(2) 0.0234(5) Uani d . 1 1 . .
C C13 -0.6606(3) 0.9664(3) 0.6158(2) 0.0274(6) Uani d . 1 1 . .
C C7A -0.6330(8) 0.4635(9) 0.7229(8) 0.0640(10) Uani d P 0.531(6) 1 A 2
H H7AA -0.6791 0.3406 0.6893 0.077 Uiso calc PR 0.531(6) 1 A 2
H H7AB -0.5961 0.5056 0.6625 0.077 Uiso calc PR 0.531(6) 1 A 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Ni1 N1 . . 169.24(8) ?
O5 Ni1 N3 . . 81.61(8) ?
N1 Ni1 N3 . . 108.79(9) ?
O5 Ni1 O10 . . 88.48(9) ?
N1 Ni1 O10 . . 94.21(9) ?
N3 Ni1 O10 . . 89.72(9) ?
O5 Ni1 O9 . . 85.09(8) ?
N1 Ni1 O9 . . 92.00(8) ?
N3 Ni1 O9 . . 89.98(9) ?
O10 Ni1 O9 . . 173.54(8) ?
O5 Ni1 O1 . . 89.84(8) ?
N1 Ni1 O1 . . 79.91(8) ?
N3 Ni1 O1 . . 170.90(8) ?
O10 Ni1 O1 . . 86.91(9) ?
O9 Ni1 O1 . . 92.42(9) ?
C5 N1 C2 . . 106.1(2) ?
C5 N1 Ni1 . . 143.02(19) ?
C2 N1 Ni1 . . 110.77(17) ?
C5 N2 C3 . . 108.5(2) ?
C5 N2 H2 . . 125.8 ?
C3 N2 H2 . . 125.8 ?
C9 N3 C12 . . 106.5(2) ?
C9 N3 Ni1 . . 145.05(18) ?
C12 N3 Ni1 . . 108.42(16) ?
C9 N4 C10 . . 108.6(2) ?
C9 N4 H4 . . 125.7 ?
C10 N4 H4 . . 125.7 ?
C1 O1 Ni1 . . 113.46(18) ?
C4 O3 H3 . . 113.8 ?
C13 O5 Ni1 . . 115.03(17) ?
C11 O7 H7 . . 114.9 ?
Ni1 O9 H9A . . 112.4 ?
Ni1 O9 H9B . . 111.7 ?
H9A O9 H9B . . 107.0 ?
Ni1 O10 H10A . . 122.8 ?
Ni1 O10 H10B . . 122.2 ?
H10A O10 H10B . . 113.1 ?
H11A O11 H11B . . 110.1 ?
H12A O12 H12B . . 93.0 ?
O1 C1 O2 . . 123.1(3) ?
O1 C1 C2 . . 118.3(2) ?
O2 C1 C2 . . 118.6(2) ?
C3 C2 N1 . . 109.7(2) ?
C3 C2 C1 . . 132.8(2) ?
N1 C2 C1 . . 117.5(2) ?
C2 C3 N2 . . 105.5(2) ?
C2 C3 C4 . . 132.7(3) ?
N2 C3 C4 . . 121.7(2) ?
O4 C4 O3 . . 124.9(3) ?
O4 C4 C3 . . 119.3(3) ?
O3 C4 C3 . . 115.8(2) ?
N1 C5 N2 . . 110.2(2) ?
N1 C5 C6 . . 125.8(3) ?
N2 C5 C6 . . 124.0(3) ?
C7A C6 C7 . . 63.7(4) ?
C7A C6 C5 . . 126.5(5) ?
C7 C6 C5 . . 113.9(3) ?
C7A C6 H6BC . . 105.7 ?
C7 C6 H6BC . . 136.7 ?
C5 C6 H6BC . . 105.7 ?
C7A C6 H6BD . . 105.7 ?
C5 C6 H6BD . . 105.7 ?
H6BC C6 H6BD . . 106.1 ?
C7A C6 H6AA . . 123.7 ?
C7 C6 H6AA . . 108.3 ?
C5 C6 H6AA . . 108.1 ?
C7 C6 H6AB . . 109.8 ?
C5 C6 H6AB . . 108.8 ?
H6BD C6 H6AB . . 144.7 ?
H6AA C6 H6AB . . 107.7 ?
C6 C7 C8 . . 118.4(4) ?
C6 C7 H7A . . 107.7 ?
C8 C7 H7A . . 107.7 ?
C6 C7 H7B . . 107.7 ?
C8 C7 H7B . . 107.7 ?
H7A C7 H7B . . 107.1 ?
C9 C8 C7 . . 118.5(3) ?
C9 C8 C7A . . 111.2(4) ?
C7 C8 C7A . . 57.7(4) ?
C9 C8 H8BC . . 109.4 ?
C7 C8 H8BC . . 131.9 ?
C7A C8 H8BC . . 109.4 ?
C9 C8 H8BD . . 109.4 ?
C7A C8 H8BD . . 109.4 ?
H8BC C8 H8BD . . 108.0 ?
C9 C8 H8AA . . 108.2 ?
C7 C8 H8AA . . 108.8 ?
C7A C8 H8AA . . 139.8 ?
C9 C8 H8AB . . 107.3 ?
C7 C8 H8AB . . 106.4 ?
H8BC C8 H8AB . . 60.8 ?
H8BD C8 H8AB . . 143.2 ?
H8AA C8 H8AB . . 107.1 ?
N3 C9 N4 . . 110.0(2) ?
N3 C9 C8 . . 128.3(2) ?
N4 C9 C8 . . 121.7(2) ?
C12 C10 N4 . . 105.5(2) ?
C12 C10 C11 . . 132.8(2) ?
N4 C10 C11 . . 121.7(2) ?
O8 C11 O7 . . 121.9(2) ?
O8 C11 C10 . . 120.8(2) ?
O7 C11 C10 . . 117.3(2) ?
C10 C12 N3 . . 109.5(2) ?
C10 C12 C13 . . 131.6(2) ?
N3 C12 C13 . . 118.9(2) ?
O6 C13 O5 . . 124.5(2) ?
O6 C13 C12 . . 119.5(2) ?
O5 C13 C12 . . 116.0(2) ?
C6 C7A C8 . . 120.2(6) ?
C8 C7A H6AB . . 165.8 ?
C6 C7A H8AB . . 149.0 ?
H6AB C7A H8AB . . 151.6 ?
C6 C7A H7AA . . 107.3 ?
C8 C7A H7AA . . 107.3 ?
H6AB C7A H7AA . . 77.9 ?
H8AB C7A H7AA . . 73.9 ?
C6 C7A H7AB . . 107.3 ?
C8 C7A H7AB . . 107.3 ?
H6AB C7A H7AB . . 83.1 ?
H8AB C7A H7AB . . 101.6 ?
H7AA C7A H7AB . . 106.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O5 . 2.0514(18) y
Ni1 N1 . 2.060(2) y
Ni1 N3 . 2.072(2) y
Ni1 O10 . 2.078(2) y
Ni1 O9 . 2.093(2) y
Ni1 O1 . 2.128(2) y
N1 C5 . 1.323(4) ?
N1 C2 . 1.376(3) ?
N2 C5 . 1.346(3) ?
N2 C3 . 1.368(4) ?
N2 H2 . 0.8600 ?
N3 C9 . 1.325(3) ?
N3 C12 . 1.374(3) ?
N4 C9 . 1.348(3) ?
N4 C10 . 1.369(3) ?
N4 H4 . 0.8600 ?
O1 C1 . 1.234(3) ?
O2 C1 . 1.290(3) ?
O3 C4 . 1.284(4) ?
O3 H3 . 0.8899 ?
O4 C4 . 1.222(3) ?
O5 C13 . 1.258(3) ?
O6 C13 . 1.254(3) ?
O7 C11 . 1.303(3) ?
O7 H7 . 0.8901 ?
O8 C11 . 1.219(3) ?
O9 H9A . 0.8499 ?
O9 H9B . 0.8499 ?
O10 H10A . 0.8497 ?
O10 H10B . 0.8499 ?
O11 H11A . 0.8504 ?
O11 H11B . 0.8499 ?
O12 H12A . 0.8500 ?
O12 H12B . 0.8499 ?
C1 C2 . 1.466(4) ?
C2 C3 . 1.358(4) ?
C3 C4 . 1.491(4) ?
C5 C6 . 1.484(4) ?
C6 C7A . 1.346(8) ?
C6 C7 . 1.477(6) ?
C6 H6BC . 0.9700 ?
C6 H6BD . 0.9700 ?
C6 H6AA . 0.9702 ?
C6 H6AB . 0.9698 ?
C7 C8 . 1.496(6) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.489(4) ?
C8 C7A . 1.596(7) ?
C8 H8BC . 0.9700 ?
C8 H8BD . 0.9700 ?
C8 H8AA . 0.9699 ?
C8 H8AB . 0.9702 ?
C10 C12 . 1.366(4) ?
C10 C11 . 1.475(3) ?
C12 C13 . 1.478(4) ?
C7A H6AB . 0.9711 ?
C7A H8AB . 1.2792 ?
C7A H7AA . 0.9700 ?
C7A H7AB . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O2 . 0.89 1.60 2.485(3) 176
O7 H7 O6 . 0.89 1.62 2.501(3) 171
O12 H12B O4 . 0.85 2.57 3.279(3) 142
N2 H2 O12 2_567 0.86 1.95 2.802(3) 171
N4 H4 O11 1_455 0.86 1.87 2.721(3) 170
O10 H10A O3 1_455 0.85 2.01 2.853(3) 171
O9 H9A O8 1_655 0.85 1.93 2.781(3) 176
O9 H9A O7 1_655 0.85 2.64 3.157(3) 121
O11 H11B O8 1_655 0.85 2.37 2.884(3) 120
O9 H9B O6 2_476 0.85 1.91 2.762(3) 175
O10 H10B O4 2_577 0.85 1.84 2.667(3) 165
O12 H12A O1 2_577 0.85 2.26 3.063(4) 159
O12 H12B O10 2_577 0.85 2.62 3.198(4) 126
O11 H11A O5 1_545 0.85 1.96 2.762(3) 157
O11 H11B O9 2_466 0.85 2.34 3.100(3) 148
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 Ni1 N1 C5 . . . . 5.0(3) ?
O10 Ni1 N1 C5 . . . . 96.1(3) ?
O9 Ni1 N1 C5 . . . . -85.7(3) ?
O1 Ni1 N1 C5 . . . . -177.8(3) ?
O5 Ni1 N1 C2 . . . . 16.6(5) ?
N3 Ni1 N1 C2 . . . . -178.70(16) ?
O10 Ni1 N1 C2 . . . . -87.56(18) ?
O9 Ni1 N1 C2 . . . . 90.65(18) ?
O1 Ni1 N1 C2 . . . . -1.46(16) ?
O5 Ni1 N3 C9 . . . . -177.6(3) ?
N1 Ni1 N3 C9 . . . . 5.2(3) ?
O10 Ni1 N3 C9 . . . . -89.1(3) ?
O9 Ni1 N3 C9 . . . . 97.3(3) ?
O5 Ni1 N3 C12 . . . . 1.02(16) ?
N1 Ni1 N3 C12 . . . . -176.13(15) ?
O10 Ni1 N3 C12 . . . . 89.52(17) ?
O9 Ni1 N3 C12 . . . . -84.02(16) ?
O5 Ni1 O1 C1 . . . . -175.7(2) ?
N1 Ni1 O1 C1 . . . . 1.0(2) ?
O10 Ni1 O1 C1 . . . . 95.8(2) ?
O9 Ni1 O1 C1 . . . . -90.7(2) ?
N1 Ni1 O5 C13 . . . . 163.9(4) ?
N3 Ni1 O5 C13 . . . . -1.47(19) ?
O10 Ni1 O5 C13 . . . . -91.4(2) ?
O9 Ni1 O5 C13 . . . . 89.2(2) ?
O1 Ni1 O5 C13 . . . . -178.32(19) ?
Ni1 O1 C1 O2 . . . . 179.6(2) ?
Ni1 O1 C1 C2 . . . . -0.2(3) ?
C5 N1 C2 C3 . . . . -0.4(3) ?
Ni1 N1 C2 C3 . . . . -178.14(17) ?
C5 N1 C2 C1 . . . . 179.5(2) ?
Ni1 N1 C2 C1 . . . . 1.8(3) ?
O1 C1 C2 C3 . . . . 178.9(3) ?
O2 C1 C2 C3 . . . . -1.0(5) ?
O1 C1 C2 N1 . . . . -1.1(4) ?
O2 C1 C2 N1 . . . . 179.0(2) ?
N1 C2 C3 N2 . . . . 0.1(3) ?
C1 C2 C3 N2 . . . . -179.9(3) ?
N1 C2 C3 C4 . . . . -178.8(3) ?
C1 C2 C3 C4 . . . . 1.2(5) ?
C5 N2 C3 C2 . . . . 0.2(3) ?
C5 N2 C3 C4 . . . . 179.3(2) ?
C2 C3 C4 O4 . . . . 177.4(3) ?
N2 C3 C4 O4 . . . . -1.4(4) ?
C2 C3 C4 O3 . . . . -2.4(4) ?
N2 C3 C4 O3 . . . . 178.7(2) ?
C2 N1 C5 N2 . . . . 0.6(3) ?
Ni1 N1 C5 N2 . . . . 177.0(2) ?
C2 N1 C5 C6 . . . . -178.3(3) ?
Ni1 N1 C5 C6 . . . . -1.9(6) ?
C3 N2 C5 N1 . . . . -0.5(3) ?
C3 N2 C5 C6 . . . . 178.4(3) ?
N1 C5 C6 C7A . . . . 29.0(7) ?
N2 C5 C6 C7A . . . . -149.8(5) ?
N1 C5 C6 C7 . . . . -45.1(6) ?
N2 C5 C6 C7 . . . . 136.1(4) ?
C7A C6 C7 C8 . . . . 2.0(5) ?
C5 C6 C7 C8 . . . . 122.5(4) ?
C6 C7 C8 C9 . . . . -100.1(5) ?
C6 C7 C8 C7A . . . . -1.8(4) ?
C12 N3 C9 N4 . . . . 0.5(3) ?
Ni1 N3 C9 N4 . . . . 179.1(2) ?
C12 N3 C9 C8 . . . . -177.8(3) ?
Ni1 N3 C9 C8 . . . . 0.9(5) ?
C10 N4 C9 N3 . . . . -0.7(3) ?
C10 N4 C9 C8 . . . . 177.7(2) ?
C7 C8 C9 N3 . . . . 21.0(5) ?
C7A C8 C9 N3 . . . . -42.8(5) ?
C7 C8 C9 N4 . . . . -157.1(3) ?
C7A C8 C9 N4 . . . . 139.1(4) ?
C9 N4 C10 C12 . . . . 0.6(3) ?
C9 N4 C10 C11 . . . . -177.8(2) ?
C12 C10 C11 O8 . . . . -177.5(3) ?
N4 C10 C11 O8 . . . . 0.3(4) ?
C12 C10 C11 O7 . . . . 1.2(4) ?
N4 C10 C11 O7 . . . . 179.0(2) ?
N4 C10 C12 N3 . . . . -0.3(3) ?
C11 C10 C12 N3 . . . . 177.8(3) ?
N4 C10 C12 C13 . . . . -178.8(3) ?
C11 C10 C12 C13 . . . . -0.7(5) ?
C9 N3 C12 C10 . . . . -0.1(3) ?
Ni1 N3 C12 C10 . . . . -179.28(17) ?
C9 N3 C12 C13 . . . . 178.6(2) ?
Ni1 N3 C12 C13 . . . . -0.6(3) ?
Ni1 O5 C13 O6 . . . . -178.4(2) ?
Ni1 O5 C13 C12 . . . . 1.5(3) ?
C10 C12 C13 O6 . . . . -2.3(4) ?
N3 C12 C13 O6 . . . . 179.3(2) ?
C10 C12 C13 O5 . . . . 177.7(3) ?
N3 C12 C13 O5 . . . . -0.6(4) ?
C7 C6 C7A C8 . . . . -1.9(5) ?
C5 C6 C7A C8 . . . . -103.3(6) ?
C9 C8 C7A C6 . . . . 113.1(6) ?
C7 C8 C7A C6 . . . . 2.0(5) ?
