#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/24/8102494.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_8102494
loop_
_publ_author_name
'Yan-Jun Wang'
'Yun-Yun Wang'
'Jie Feng'
'Qiu-Yue Lin'
_publ_section_title
;
 Crystal structure of
 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-tris(imidazole)nickel(II)
 --- water (1:3.35), Ni(C8H8O5)(C3H4N2)3.·.3.35H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              549
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C17 H26.70 N6 Ni O8.35'
_chemical_formula_sum            'C17 H26.7 N6 Ni O8.35'
_chemical_formula_weight         507.45
_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                109.3550(10)
_cell_angle_beta                 104.5540(10)
_cell_angle_gamma                95.8280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.26060(10)
_cell_length_b                   12.5544(2)
_cell_length_c                   12.6572(2)
_cell_measurement_reflns_used    8927
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.76
_cell_volume                     1173.90(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17811
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             531
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_gt           0.0628
_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)+(0.1219P)²+2.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                4711
_reflns_number_total             5311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2688.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17 H26.70 N6 Ni O8.35'
_cod_database_code               8102494
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0680
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.63203(5) 0.68188(4) 0.83605(4) 0.02674(18) Uani 1 1 d . . .
C1 C 0.7796(5) 0.9066(3) 0.7845(4) 0.0348(8) Uani 1 1 d . . .
H1A H 0.8318 0.9750 0.7748 0.042 Uiso 1 1 calc R . .
C2 C 0.7109(5) 0.9428(3) 0.8901(4) 0.0347(8) Uani 1 1 d . . .
H2A H 0.7958 0.9553 0.9650 0.042 Uiso 1 1 calc R . .
C3 C 0.6218(7) 1.0440(4) 0.8921(5) 0.0483(11) Uani 1 1 d . . .
H3A H 0.6907 1.1040 0.8805 0.058 Uiso 1 1 calc R . .
H3B H 0.5954 1.0766 0.9653 0.058 Uiso 1 1 calc R . .
C4 C 0.4572(6) 0.9855(4) 0.7869(4) 0.0451(10) Uani 1 1 d . . .
H4A H 0.3556 0.9936 0.8115 0.054 Uiso 1 1 calc R . .
H4B H 0.4529 1.0167 0.7259 0.054 Uiso 1 1 calc R . .
C5 C 0.4773(5) 0.8604(3) 0.7460(3) 0.0334(8) Uani 1 1 d . . .
H5A H 0.3687 0.8052 0.7030 0.040 Uiso 1 1 calc R . .
C6 C 0.6106(5) 0.8431(3) 0.6806(3) 0.0338(8) Uani 1 1 d . . .
H6A H 0.5933 0.8825 0.6247 0.041 Uiso 1 1 calc R . .
C7 C 0.9093(5) 0.8304(4) 0.7987(4) 0.0361(8) Uani 1 1 d . . .
C8 C 0.6063(5) 0.7154(4) 0.6166(3) 0.0357(8) Uani 1 1 d . . .
C9 C 0.2660(5) 0.6801(4) 0.8434(4) 0.0362(8) Uani 1 1 d . . .
H9A H 0.2828 0.7595 0.8633 0.043 Uiso 1 1 calc R . .
C10 C 0.3085(6) 0.5072(4) 0.8019(4) 0.0420(9) Uani 1 1 d . . .
H10A H 0.3618 0.4444 0.7876 0.050 Uiso 1 1 calc R . .
C11 C 0.1423(6) 0.5018(4) 0.7965(5) 0.0481(11) Uani 1 1 d . . .
H11A H 0.0615 0.4362 0.7785 0.058 Uiso 1 1 calc R . .
C12 C 0.6599(6) 0.4380(4) 0.7062(4) 0.0437(10) Uani 1 1 d . . .
H12A H 0.6169 0.4453 0.6342 0.052 Uiso 1 1 calc R . .
C13 C 0.7537(7) 0.3622(4) 0.8353(6) 0.0561(13) Uani 1 1 d . . .
H13A H 0.7880 0.3105 0.8704 0.067 Uiso 1 1 calc R . .
C14 C 0.7542(6) 0.4743(4) 0.8904(5) 0.0464(10) Uani 1 1 d . . .
H14A H 0.7887 0.5135 0.9714 0.056 Uiso 1 1 calc R . .
C15 C 0.6501(6) 0.7372(4) 1.0943(4) 0.0388(9) Uani 1 1 d . . .
H15A H 0.5342 0.7077 1.0752 0.047 Uiso 1 1 calc R . .
C16 C 0.8962(6) 0.7900(5) 1.0821(4) 0.0494(11) Uani 1 1 d . . .
H16A H 0.9841 0.8038 1.0516 0.059 Uiso 1 1 calc R . .
C17 C 0.9130(7) 0.8172(5) 1.1977(4) 0.0526(12) Uani 1 1 d . . .
H17A H 1.0124 0.8524 1.2604 0.063 Uiso 1 1 calc R . .
O1 O 1.0480(5) 0.8526(4) 0.7812(5) 0.0683(12) Uani 1 1 d . . .
O1W O 0.6764(4) 0.0867(2) 0.5553(2) 0.0340(6) Uani 1 1 d . . .
H1WA H 0.7244 0.1394 0.5385 0.041 Uiso 1 1 d R . .
H1WB H 0.5715 0.0900 0.5440 0.041 Uiso 1 1 d R . .
O2 O 0.8698(4) 0.7478(3) 0.8301(3) 0.0367(6) Uani 1 1 d . . .
O2W O 0.7259(7) 0.8363(4) 0.4250(4) 0.0730(12) Uani 1 1 d . . .
H2WA H 0.7474 0.7972 0.3629 0.088 Uiso 1 1 d R . .
H2WB H 0.6338 0.8593 0.4049 0.088 Uiso 1 1 d R . .
O3 O 0.6558(5) 0.6886(3) 0.5275(3) 0.0530(8) Uani 1 1 d . . .
O3W O 0.9214(16) 0.5605(9) 0.5122(6) 0.113(4) Uani 0.62 1 d P A 1
H3WA H 0.8903 0.6183 0.5537 0.135 Uiso 0.62 1 d PR A 1
H3WB H 1.0252 0.5631 0.5466 0.135 Uiso 0.62 1 d PR A 1
O3W' O 1.1225(15) 0.5539(12) 0.5337(7) 0.080(5) Uani 0.38 1 d P B 2
H4WA H 1.2049 0.5872 0.5195 0.096 Uiso 0.38 1 d PR B 2
H4WB H 1.0424 0.5912 0.5279 0.096 Uiso 0.38 1 d PR B 2
O4 O 0.5522(4) 0.6429(2) 0.6552(3) 0.0421(7) Uani 1 1 d . . .
O4W O 1.0625(11) 0.8876(15) 0.5731(8) 0.090(5) Uani 0.35 1 d P . .
H5WA H 1.0746 0.9438 0.6366 0.108 Uiso 0.35 1 d PR . .
H5WB H 1.1230 0.8410 0.5893 0.108 Uiso 0.35 1 d PR . .
O5 O 0.5662(3) 0.8488(2) 0.8560(2) 0.0301(5) Uani 1 1 d . . .
N1 N 0.1169(4) 0.6130(3) 0.8229(3) 0.0415(8) Uani 1 1 d . . .
H1B H 0.0224 0.6351 0.8257 0.050 Uiso 1 1 calc R . .
N2 N 0.3871(4) 0.6198(3) 0.8318(3) 0.0322(7) Uani 1 1 d . . .
N3 N 0.6931(6) 0.3399(3) 0.7188(4) 0.0536(10) Uani 1 1 d . . .
H3C H 0.6786 0.2746 0.6630 0.064 Uiso 1 1 calc R . .
N4 N 0.6957(4) 0.5221(3) 0.8080(3) 0.0331(7) Uani 1 1 d . . .
N5 N 0.7558(5) 0.7829(3) 1.2036(3) 0.0432(8) Uani 1 1 d . . .
H5B H 0.7291 0.7895 1.2666 0.052 Uiso 1 1 calc R . .
N6 N 0.7296(4) 0.7388(3) 1.0167(3) 0.0322(7) Uani 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'
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
N4 Ni1 N6 94.34(13) . . ?
N4 Ni1 N2 92.05(13) . . ?
N6 Ni1 N2 94.32(13) . . ?
N4 Ni1 O2 90.16(12) . . ?
N6 Ni1 O2 89.08(12) . . ?
N2 Ni1 O2 175.78(12) . . ?
N4 Ni1 O4 89.93(13) . . ?
N6 Ni1 O4 172.93(13) . . ?
N2 Ni1 O4 91.15(13) . . ?
O2 Ni1 O4 85.26(13) . . ?
N4 Ni1 O5 176.82(11) . . ?
N6 Ni1 O5 88.49(12) . . ?
N2 Ni1 O5 89.19(12) . . ?
O2 Ni1 O5 88.42(11) . . ?
O4 Ni1 O5 87.11(11) . . ?
C7 C1 C2 111.3(3) . . ?
C7 C1 C6 114.0(3) . . ?
C2 C1 C6 101.4(3) . . ?
C7 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C6 C1 H1A 110.0 . . ?
O5 C2 C3 101.5(3) . . ?
O5 C2 C1 102.4(3) . . ?
C3 C2 C1 110.6(4) . . ?
O5 C2 H2A 113.7 . . ?
C3 C2 H2A 113.7 . . ?
C1 C2 H2A 113.7 . . ?
C2 C3 C4 101.7(3) . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
C4 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C5 C4 C3 101.6(3) . . ?
C5 C4 H4A 111.5 . . ?
C3 C4 H4A 111.5 . . ?
C5 C4 H4B 111.5 . . ?
C3 C4 H4B 111.5 . . ?
H4A C4 H4B 109.3 . . ?
O5 C5 C4 102.6(3) . . ?
O5 C5 C6 101.7(3) . . ?
C4 C5 C6 111.2(3) . . ?
O5 C5 H5A 113.4 . . ?
C4 C5 H5A 113.4 . . ?
C6 C5 H5A 113.4 . . ?
C5 C6 C8 112.1(3) . . ?
C5 C6 C1 101.0(3) . . ?
C8 C6 C1 113.4(3) . . ?
C5 C6 H6A 110.0 . . ?
C8 C6 H6A 110.0 . . ?
C1 C6 H6A 110.0 . . ?
O1 C7 O2 123.4(4) . . ?
O1 C7 C1 119.2(4) . . ?
O2 C7 C1 117.4(3) . . ?
O3 C8 O4 123.4(4) . . ?
O3 C8 C6 117.7(4) . . ?
O4 C8 C6 118.9(3) . . ?
N2 C9 N1 111.7(4) . . ?
N2 C9 H9A 124.1 . . ?
N1 C9 H9A 124.1 . . ?
C11 C10 N2 109.8(4) . . ?
C11 C10 H10A 125.1 . . ?
N2 C10 H10A 125.1 . . ?
C10 C11 N1 106.1(4) . . ?
C10 C11 H11A 126.9 . . ?
N1 C11 H11A 126.9 . . ?
N4 C12 N3 111.4(4) . . ?
N4 C12 H12A 124.3 . . ?
N3 C12 H12A 124.3 . . ?
C14 C13 N3 106.3(4) . . ?
C14 C13 H13A 126.9 . . ?
N3 C13 H13A 126.9 . . ?
C13 C14 N4 109.4(5) . . ?
C13 C14 H14A 125.3 . . ?
N4 C14 H14A 125.3 . . ?
N6 C15 N5 111.8(4) . . ?
N6 C15 H15A 124.1 . . ?
N5 C15 H15A 124.1 . . ?
C17 C16 N6 109.6(4) . . ?
C17 C16 H16A 125.2 . . ?
N6 C16 H16A 125.2 . . ?
N5 C17 C16 106.1(4) . . ?
N5 C17 H17A 126.9 . . ?
C16 C17 H17A 126.9 . . ?
H1WA O1W H1WB 108.3 . . ?
C7 O2 Ni1 128.2(3) . . ?
H2WA O2W H2WB 108.2 . . ?
H3WA O3W H3WB 108.1 . . ?
H3WA O3W H4WB 101.7 . . ?
H3WB O3W H4WB 31.5 . . ?
H3WB O3W' H4WA 141.8 . . ?
H3WB O3W' H4WB 34.6 . . ?
H4WA O3W' H4WB 108.2 . . ?
C8 O4 Ni1 118.3(3) . . ?
H5WA O4W H5WB 108.3 . . ?
C2 O5 C5 95.8(3) . . ?
C2 O5 Ni1 114.9(2) . . ?
C5 O5 Ni1 114.8(2) . . ?
C9 N1 C11 107.2(4) . . ?
C9 N1 H1B 126.4 . . ?
C11 N1 H1B 126.4 . . ?
C9 N2 C10 105.2(3) . . ?
C9 N2 Ni1 126.1(3) . . ?
C10 N2 Ni1 128.3(3) . . ?
C12 N3 C13 107.6(4) . . ?
C12 N3 H3C 126.2 . . ?
C13 N3 H3C 126.2 . . ?
C12 N4 C14 105.3(4) . . ?
C12 N4 Ni1 125.9(3) . . ?
C14 N4 Ni1 127.8(3) . . ?
C15 N5 C17 107.6(4) . . ?
C15 N5 H5B 126.2 . . ?
C17 N5 H5B 126.2 . . ?
C15 N6 C16 104.9(4) . . ?
C15 N6 Ni1 129.1(3) . . ?
C16 N6 Ni1 126.0(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 N4 2.064(3) . ?
Ni1 N6 2.064(3) . ?
Ni1 N2 2.074(3) . ?
Ni1 O2 2.082(3) . ?
Ni1 O4 2.085(3) . ?
Ni1 O5 2.168(3) . ?
C1 C7 1.523(6) . ?
C1 C2 1.532(6) . ?
C1 C6 1.572(6) . ?
C1 H1A 0.9800 . ?
C2 O5 1.458(5) . ?
C2 C3 1.528(6) . ?
C2 H2A 0.9800 . ?
C3 C4 1.549(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.523(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O5 1.463(5) . ?
C5 C6 1.527(6) . ?
C5 H5A 0.9800 . ?
C6 C8 1.530(5) . ?
C6 H6A 0.9800 . ?
C7 O1 1.242(5) . ?
C7 O2 1.268(5) . ?
C8 O3 1.249(5) . ?
C8 O4 1.261(5) . ?
C9 N2 1.322(5) . ?
C9 N1 1.334(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.350(6) . ?
C10 N2 1.377(5) . ?
C10 H10A 0.9300 . ?
C11 N1 1.374(6) . ?
C11 H11A 0.9300 . ?
C12 N4 1.306(6) . ?
C12 N3 1.339(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.347(7) . ?
C13 N3 1.353(8) . ?
C13 H13A 0.9300 . ?
C14 N4 1.379(6) . ?
C14 H14A 0.9300 . ?
C15 N6 1.316(5) . ?
C15 N5 1.330(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.355(7) . ?
C16 N6 1.374(5) . ?
C16 H16A 0.9300 . ?
C17 N5 1.354(7) . ?
C17 H17A 0.9300 . ?
O1W H1WA 0.8496 . ?
O1W H1WB 0.8497 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O3W H4WB 0.9789 . ?
O3W' H3WB 0.8709 . ?
O3W' H4WA 0.8502 . ?
O3W' H4WB 0.8502 . ?
O4W H5WA 0.8501 . ?
O4W H5WB 0.8497 . ?
N1 H1B 0.8600 . ?
N3 H3C 0.8600 . ?
N5 H5B 0.8600 . ?
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
O1W H1WA O4W 0.85 2.50 3.060(9) 124.0 2_766
O1W H1WB O1W 0.85 2.58 3.136(6) 124.5 2_656
N1 H1B O2 0.86 1.98 2.781(5) 153.5 1_455
N3 H3C O1W 0.86 2.30 3.133(5) 164.5 .
N5 H5B O2W 0.86 1.90 2.739(5) 164.1 1_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
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_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 O5 -88.3(4) . . . . ?
C6 C1 C2 O5 33.2(3) . . . . ?
C7 C1 C2 C3 164.1(3) . . . . ?
C6 C1 C2 C3 -74.3(4) . . . . ?
O5 C2 C3 C4 -36.8(4) . . . . ?
C1 C2 C3 C4 71.3(4) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C3 C4 C5 O5 33.2(4) . . . . ?
C3 C4 C5 C6 -74.8(4) . . . . ?
O5 C5 C6 C8 83.5(4) . . . . ?
C4 C5 C6 C8 -167.9(3) . . . . ?
O5 C5 C6 C1 -37.5(3) . . . . ?
C4 C5 C6 C1 71.1(4) . . . . ?
C7 C1 C6 C5 122.3(3) . . . . ?
C2 C1 C6 C5 2.6(4) . . . . ?
C7 C1 C6 C8 2.2(5) . . . . ?
C2 C1 C6 C8 -117.4(4) . . . . ?
C2 C1 C7 O1 -131.6(5) . . . . ?
C6 C1 C7 O1 114.5(5) . . . . ?
C2 C1 C7 O2 47.4(5) . . . . ?
C6 C1 C7 O2 -66.6(5) . . . . ?
C5 C6 C8 O3 152.9(4) . . . . ?
C1 C6 C8 O3 -93.6(4) . . . . ?
C5 C6 C8 O4 -26.5(5) . . . . ?
C1 C6 C8 O4 87.1(5) . . . . ?
N2 C10 C11 N1 0.3(6) . . . . ?
N3 C13 C14 N4 -0.7(6) . . . . ?
N6 C16 C17 N5 -0.1(6) . . . . ?
O1 C7 O2 Ni1 -168.8(4) . . . . ?
C1 C7 O2 Ni1 12.4(6) . . . . ?
N4 Ni1 O2 C7 151.7(4) . . . . ?
N6 Ni1 O2 C7 -114.0(4) . . . . ?
O4 Ni1 O2 C7 61.8(4) . . . . ?
O5 Ni1 O2 C7 -25.5(4) . . . . ?
O3 C8 O4 Ni1 137.2(4) . . . . ?
C6 C8 O4 Ni1 -43.5(5) . . . . ?
N4 Ni1 O4 C8 -130.6(3) . . . . ?
N2 Ni1 O4 C8 137.4(3) . . . . ?
O2 Ni1 O4 C8 -40.4(3) . . . . ?
O5 Ni1 O4 C8 48.3(3) . . . . ?
C3 C2 O5 C5 57.4(3) . . . . ?
C1 C2 O5 C5 -56.9(3) . . . . ?
C3 C2 O5 Ni1 178.2(3) . . . . ?
C1 C2 O5 Ni1 63.8(3) . . . . ?
C4 C5 O5 C2 -56.4(3) . . . . ?
C6 C5 O5 C2 58.7(3) . . . . ?
C4 C5 O5 Ni1 -177.2(2) . . . . ?
C6 C5 O5 Ni1 -62.1(3) . . . . ?
N6 Ni1 O5 C2 72.8(2) . . . . ?
N2 Ni1 O5 C2 167.2(2) . . . . ?
O2 Ni1 O5 C2 -16.3(2) . . . . ?
O4 Ni1 O5 C2 -101.6(2) . . . . ?
N6 Ni1 O5 C5 -177.6(2) . . . . ?
N2 Ni1 O5 C5 -83.2(2) . . . . ?
O2 Ni1 O5 C5 93.3(2) . . . . ?
O4 Ni1 O5 C5 8.0(2) . . . . ?
N2 C9 N1 C11 0.1(5) . . . . ?
C10 C11 N1 C9 -0.3(5) . . . . ?
N1 C9 N2 C10 0.1(5) . . . . ?
N1 C9 N2 Ni1 172.6(3) . . . . ?
C11 C10 N2 C9 -0.3(5) . . . . ?
C11 C10 N2 Ni1 -172.5(3) . . . . ?
N4 Ni1 N2 C9 -179.1(3) . . . . ?
N6 Ni1 N2 C9 86.4(3) . . . . ?
O4 Ni1 N2 C9 -89.1(3) . . . . ?
O5 Ni1 N2 C9 -2.0(3) . . . . ?
N4 Ni1 N2 C10 -8.3(4) . . . . ?
N6 Ni1 N2 C10 -102.8(4) . . . . ?
O4 Ni1 N2 C10 81.7(4) . . . . ?
O5 Ni1 N2 C10 168.8(4) . . . . ?
N4 C12 N3 C13 0.0(6) . . . . ?
C14 C13 N3 C12 0.4(6) . . . . ?
N3 C12 N4 C14 -0.4(5) . . . . ?
N3 C12 N4 Ni1 -169.8(3) . . . . ?
C13 C14 N4 C12 0.7(5) . . . . ?
C13 C14 N4 Ni1 169.7(3) . . . . ?
N6 Ni1 N4 C12 176.7(4) . . . . ?
N2 Ni1 N4 C12 82.2(4) . . . . ?
O2 Ni1 N4 C12 -94.2(4) . . . . ?
O4 Ni1 N4 C12 -8.9(4) . . . . ?
N6 Ni1 N4 C14 9.8(4) . . . . ?
N2 Ni1 N4 C14 -84.7(4) . . . . ?
O2 Ni1 N4 C14 98.9(4) . . . . ?
O4 Ni1 N4 C14 -175.9(4) . . . . ?
N6 C15 N5 C17 0.4(5) . . . . ?
C16 C17 N5 C15 -0.2(6) . . . . ?
N5 C15 N6 C16 -0.5(5) . . . . ?
N5 C15 N6 Ni1 -179.3(3) . . . . ?
C17 C16 N6 C15 0.4(6) . . . . ?
C17 C16 N6 Ni1 179.2(3) . . . . ?
N4 Ni1 N6 C15 -95.3(4) . . . . ?
N2 Ni1 N6 C15 -2.9(4) . . . . ?
O2 Ni1 N6 C15 174.6(4) . . . . ?
O5 Ni1 N6 C15 86.1(4) . . . . ?
N4 Ni1 N6 C16 86.2(4) . . . . ?
N2 Ni1 N6 C16 178.6(4) . . . . ?
O2 Ni1 N6 C16 -3.9(4) . . . . ?
O5 Ni1 N6 C16 -92.4(4) . . . . ?
