#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/26/2012614.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_2012614
loop_
_publ_author_name
'Freire, Eleonora'
'Baggio, Sergio'
'Muñoz, Juan Carlos'
'Baggio, Ricardo'
_publ_section_title
;
 Two nickel complexes stabilized by nitrate counter-ions
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m221
_journal_page_last               m224
_journal_paper_doi               10.1107/S0108270102002834
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
' [Ni1 (C16 H16 N2)2 (H2 O1)2] (N1 O3)2, C1 H4 O1'
_chemical_formula_moiety         'C32 H36 N4 Ni O2 2+, 2N O3 1-, C H4 O'
_chemical_formula_sum            'C33 H40 N6 Ni O9'
_chemical_formula_weight         723.42
_chemical_name_systematic
;
Diaqua-bis(3,4,7,8-Tetramethyl-1,10-phenanthroline-N,N')nickel(II)
dinitrate, methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8030(10)
_cell_length_b                   25.951(2)
_cell_length_c                   12.3100(10)
_cell_measurement_reflns_used    16736
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      1.57
_cell_volume                     3408.6(6)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and 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  0.033
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16404
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   'empirical from intensities'
_exptl_absorpt_process_details   'SADABS in SAINT-NT (Bruker, 2000)'
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7275
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.104P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.150
_refine_ls_wR_factor_ref         0.163
_reflns_number_gt                4648
_reflns_number_total             7275
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bk1640.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom+difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3408.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 0.34455(4) 0.891896(14) 0.22967(4) 0.04620(16) Uani d . 1 . . Ni
O1W 0.5272(3) 0.89432(11) 0.2410(3) 0.0654(7) Uani d D 1 . . O
H1WA 0.588(4) 0.9050(19) 0.298(4) 0.15(2) Uiso d D 1 . . H
H1WB 0.556(4) 0.8683(14) 0.221(4) 0.108(18) Uiso d D 1 . . H
O2W 0.3704(3) 0.96657(10) 0.2986(3) 0.0651(7) Uani d D 1 . . O
H2WA 0.326(3) 0.974(2) 0.331(4) 0.13(2) Uiso d D 1 . . H
H2WB 0.442(2) 0.9693(14) 0.343(3) 0.056(13) Uiso d D 1 . . H
N1A 0.2736(2) 0.92184(10) 0.0589(2) 0.0483(6) Uani d . 1 . . N
N2A 0.1559(3) 0.89823(9) 0.1926(3) 0.0492(6) Uani d . 1 . . N
C1A 0.3339(3) 0.93302(13) -0.0076(3) 0.0593(9) Uani d . 1 . . C
H1A 0.4205 0.9292 0.0275 0.071 Uiso calc R 1 . . H
C2A 0.2770(4) 0.95008(14) -0.1260(3) 0.0648(10) Uani d . 1 . . C
C3A 0.1486(4) 0.95613(13) -0.1805(3) 0.0620(9) Uani d . 1 . . C
C4A 0.0810(3) 0.94589(11) -0.1109(3) 0.0520(8) Uani d . 1 . . C
C5A -0.0513(3) 0.95371(12) -0.1522(3) 0.0589(9) Uani d . 1 . . C
H5A -0.0976 0.9663 -0.2294 0.071 Uiso calc R 1 . . H
C6A -0.1100(3) 0.94340(12) -0.0829(3) 0.0590(9) Uani d . 1 . . C
H6A -0.1957 0.9494 -0.1132 0.071 Uiso calc R 1 . . H
C7A -0.0459(3) 0.92360(11) 0.0355(3) 0.0516(8) Uani d . 1 . . C
C8A -0.1045(3) 0.90950(13) 0.1104(4) 0.0609(9) Uani d . 1 . . C
C9A -0.0316(4) 0.89113(14) 0.2240(4) 0.0675(10) Uani d . 1 . . C
C10A 0.0989(4) 0.88634(12) 0.2614(3) 0.0596(9) Uani d . 1 . . C
H10A 0.1475 0.8742 0.3386 0.072 Uiso calc R 1 . . H
C11A 0.0841(3) 0.91630(11) 0.0805(3) 0.0463(7) Uani d . 1 . . C
C12A 0.1472(3) 0.92866(11) 0.0072(3) 0.0460(7) Uani d . 1 . . C
C13A 0.3603(4) 0.9605(2) -0.1885(4) 0.0936(14) Uani d . 1 . . C
H13A 0.3328 0.9401 -0.2603 0.140 Uiso calc R 1 . . H
H13B 0.4452 0.9518 -0.1359 0.140 Uiso calc R 1 . . H
H13C 0.3556 0.9964 -0.2092 0.140 Uiso calc R 1 . . H
C14A 0.0822(4) 0.97219(18) -0.3091(4) 0.0892(14) Uani d . 1 . . C
H14A 0.1398 0.9899 -0.3325 0.134 Uiso calc R 1 . . H
H14B 0.0141 0.9948 -0.3187 0.134 Uiso calc R 1 . . H
H14C 0.0502 0.9423 -0.3587 0.134 Uiso calc R 1 . . H
C15A -0.2441(4) 0.91467(18) 0.0668(5) 0.0887(14) Uani d . 1 . . C
H15A -0.2756 0.9392 0.0024 0.133 Uiso calc R 1 . . H
H15B -0.2624 0.9262 0.1316 0.133 Uiso calc R 1 . . H
H15C -0.2831 0.8819 0.0386 0.133 Uiso calc R 1 . . H
C16A -0.0845(5) 0.8739(2) 0.3113(5) 0.0967(15) Uani d . 1 . . C
H16A -0.1327 0.9014 0.3228 0.145 Uiso calc R 1 . . H
H16B -0.0168 0.8651 0.3870 0.145 Uiso calc R 1 . . H
H16C -0.1372 0.8444 0.2793 0.145 Uiso calc R 1 . . H
N1B 0.4086(2) 0.85478(9) 0.3941(2) 0.0504(7) Uani d . 1 . . N
N2B 0.3270(2) 0.81590(10) 0.1745(2) 0.0499(6) Uani d . 1 . . N
C1B 0.4566(3) 0.87434(13) 0.5047(3) 0.0558(9) Uani d . 1 . . C
H1B 0.4579 0.9100 0.5123 0.067 Uiso calc R 1 . . H
C2B 0.5054(3) 0.84504(14) 0.6103(3) 0.0617(9) Uani d . 1 . . C
C3B 0.5026(4) 0.79205(14) 0.6020(3) 0.0645(10) Uani d . 1 . . C
C4B 0.4560(3) 0.77028(13) 0.4860(3) 0.0595(9) Uani d . 1 . . C
C5B 0.4535(4) 0.71559(14) 0.4645(4) 0.0750(12) Uani d . 1 . . C
H5B 0.4798 0.6930 0.5293 0.090 Uiso calc R 1 . . H
C6B 0.4144(4) 0.69670(14) 0.3534(4) 0.0803(13) Uani d . 1 . . C
H6B 0.4163 0.6612 0.3438 0.096 Uiso calc R 1 . . H
C7B 0.3700(3) 0.72834(12) 0.2494(3) 0.0600(9) Uani d . 1 . . C
C8B 0.3272(4) 0.71017(14) 0.1299(4) 0.0682(10) Uani d . 1 . . C
C9B 0.2840(4) 0.74465(15) 0.0373(4) 0.0694(10) Uani d . 1 . . C
C10B 0.2853(3) 0.79697(14) 0.0647(3) 0.0587(9) Uani d . 1 . . C
H10B 0.2546 0.8201 0.0010 0.070 Uiso calc R 1 . . H
C11B 0.3681(3) 0.78172(11) 0.2666(3) 0.0488(8) Uani d . 1 . . C
C12B 0.4113(3) 0.80223(12) 0.3855(3) 0.0499(8) Uani d . 1 . . C
C13B 0.5609(4) 0.87319(17) 0.7291(3) 0.0854(13) Uani d . 1 . . C
H13D 0.5552 0.9097 0.7149 0.128 Uiso calc R 1 . . H
H13E 0.6473 0.8636 0.7727 0.128 Uiso calc R 1 . . H
H13F 0.5156 0.8642 0.7751 0.128 Uiso calc R 1 . . H
C14B 0.5463(5) 0.75900(18) 0.7131(4) 0.0926(14) Uani d . 1 . . C
H14D 0.5952 0.7795 0.7824 0.139 Uiso calc R 1 . . H
H14E 0.5967 0.7312 0.7064 0.139 Uiso calc R 1 . . H
H14F 0.4750 0.7452 0.7215 0.139 Uiso calc R 1 . . H
C15B 0.3306(5) 0.65298(15) 0.1046(5) 0.1036(17) Uani d . 1 . . C
H15D 0.2737 0.6459 0.0228 0.155 Uiso calc R 1 . . H
H15E 0.3063 0.6335 0.1575 0.155 Uiso calc R 1 . . H
H15F 0.4140 0.6434 0.1176 0.155 Uiso calc R 1 . . H
C16B 0.2341(5) 0.73004(18) -0.0939(4) 0.0963(15) Uani d . 1 . . C
H16D 0.3022 0.7194 -0.1116 0.144 Uiso calc R 1 . . H
H16E 0.1930 0.7592 -0.1427 0.144 Uiso calc R 1 . . H
H16F 0.1753 0.7023 -0.1106 0.144 Uiso calc R 1 . . H
N1C 0.7013(3) 0.98115(13) 0.4829(3) 0.0645(8) Uani d . 1 . . N
O1C 0.7260(3) 0.94835(12) 0.4254(3) 0.0927(9) Uani d . 1 . . O
O2C 0.5966(3) 1.00031(16) 0.4404(4) 0.1426(17) Uani d . 1 . . O
O3C 0.7730(3) 1.00221(18) 0.5705(3) 0.1498(19) Uani d . 1 . . O
N1D 0.4405(5) 0.1931(2) 0.9591(5) 0.1074(14) Uani d . 1 . . N
O1D 0.3995(3) 0.18804(15) 0.8538(3) 0.1099(11) Uani d . 1 . . O
O2D 0.5117(4) 0.16122(19) 1.0266(4) 0.1329(14) Uani d . 1 . . O
O3D 0.4273(9) 0.2314(3) 1.0060(5) 0.286(5) Uani d . 1 . . O
O1X 0.6846(10) 0.6840(4) 0.0233(11) 0.140(3) Uiso d PD 0.401(8) A 1 O
C1X 0.716(2) 0.6730(10) 0.138(2) 0.140(3) Uiso d PD 0.401(8) A 1 C
O1Y 0.6240(16) 0.6798(6) 0.1494(16) 0.140(3) Uiso d PD 0.294(9) B 2 O
C1Y 0.742(2) 0.6734(11) 0.217(2) 0.140(3) Uiso d PD 0.294(9) B 2 C
O1Z 0.674(4) 0.6672(15) 0.104(4) 0.140(3) Uiso d PD 0.151(9) C 3 O
C1Z 0.764(4) 0.6970(19) 0.175(5) 0.140(3) Uiso d PD 0.151(9) C 3 C
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_publ_flag
N1A Ni1 N2B 94.88(10) y
N1A Ni1 N1B 174.33(10) y
N2B Ni1 N1B 79.67(10) y
N1A Ni1 N2A 79.39(11) y
N2B Ni1 N2A 93.21(10) y
N1B Ni1 N2A 99.21(11) y
N1A Ni1 O2W 89.41(11) y
N2B Ni1 O2W 175.63(11) y
N1B Ni1 O2W 96.06(10) y
N2A Ni1 O2W 88.41(12) y
N1A Ni1 O1W 90.83(11) y
N2B Ni1 O1W 90.36(11) y
N1B Ni1 O1W 90.78(11) y
N2A Ni1 O1W 169.84(11) y
O2W Ni1 O1W 88.72(13) y
Ni1 O1W H1WA 125(4) ?
Ni1 O1W H1WB 119(3) ?
H1WA O1W H1WB 102(3) ?
Ni1 O2W H2WA 114(4) ?
Ni1 O2W H2WB 107(3) ?
H2WA O2W H2WB 112(3) ?
C1A N1A C12A 117.0(3) ?
C1A N1A Ni1 128.5(2) ?
C12A N1A Ni1 114.4(2) ?
C10A N2A C11A 117.6(3) ?
C10A N2A Ni1 129.1(3) ?
C11A N2A Ni1 113.3(2) ?
N1A C1A C2A 124.8(3) ?
N1A C1A H1A 117.6 ?
C2A C1A H1A 117.6 ?
C3A C2A C1A 119.0(3) ?
C3A C2A C13A 123.4(4) ?
C1A C2A C13A 117.6(4) ?
C2A C3A C4A 117.9(3) ?
C2A C3A C14A 121.2(4) ?
C4A C3A C14A 121.0(4) ?
C12A C4A C3A 118.5(3) ?
C12A C4A C5A 117.0(3) ?
C3A C4A C5A 124.4(3) ?
C6A C5A C4A 121.9(3) ?
C6A C5A H5A 119.1 ?
C4A C5A H5A 119.1 ?
C5A C6A C7A 122.3(3) ?
C5A C6A H6A 118.9 ?
C7A C6A H6A 118.9 ?
C11A C7A C8A 117.6(3) ?
C11A C7A C6A 117.8(3) ?
C8A C7A C6A 124.6(3) ?
C9A C8A C7A 119.0(3) ?
C9A C8A C15A 120.4(4) ?
C7A C8A C15A 120.6(4) ?
C8A C9A C10A 118.8(4) ?
C8A C9A C16A 123.6(4) ?
C10A C9A C16A 117.6(4) ?
N2A C10A C9A 123.6(4) ?
N2A C10A H10A 118.2 ?
C9A C10A H10A 118.2 ?
N2A C11A C7A 123.4(3) ?
N2A C11A C12A 116.9(3) ?
C7A C11A C12A 119.8(3) ?
N1A C12A C4A 122.9(3) ?
N1A C12A C11A 116.0(3) ?
C4A C12A C11A 121.1(3) ?
C2A C13A H13A 109.5 ?
C2A C13A H13B 109.5 ?
H13A C13A H13B 109.5 ?
C2A C13A H13C 109.5 ?
H13A C13A H13C 109.5 ?
H13B C13A H13C 109.5 ?
C3A C14A H14A 109.5 ?
C3A C14A H14B 109.5 ?
H14A C14A H14B 109.5 ?
C3A C14A H14C 109.5 ?
H14A C14A H14C 109.5 ?
H14B C14A H14C 109.5 ?
C8A C15A H15A 109.5 ?
C8A C15A H15B 109.5 ?
H15A C15A H15B 109.5 ?
C8A C15A H15C 109.5 ?
H15A C15A H15C 109.5 ?
H15B C15A H15C 109.5 ?
C9A C16A H16A 109.5 ?
C9A C16A H16B 109.5 ?
H16A C16A H16B 109.5 ?
C9A C16A H16C 109.5 ?
H16A C16A H16C 109.5 ?
H16B C16A H16C 109.5 ?
C1B N1B C12B 116.4(3) ?
C1B N1B Ni1 129.8(2) ?
C12B N1B Ni1 113.5(2) ?
C10B N2B C11B 117.2(3) ?
C10B N2B Ni1 129.2(2) ?
C11B N2B Ni1 113.6(2) ?
N1B C1B C2B 124.7(3) ?
N1B C1B H1B 117.7 ?
C2B C1B H1B 117.7 ?
C3B C2B C1B 119.1(3) ?
C3B C2B C13B 122.7(4) ?
C1B C2B C13B 118.2(3) ?
C2B C3B C4B 117.5(3) ?
C2B C3B C14B 120.9(4) ?
C4B C3B C14B 121.7(3) ?
C12B C4B C3B 119.8(3) ?
C12B C4B C5B 116.9(3) ?
C3B C4B C5B 123.3(3) ?
C6B C5B C4B 121.4(4) ?
C6B C5B H5B 119.3 ?
C4B C5B H5B 119.3 ?
C5B C6B C7B 122.9(3) ?
C5B C6B H6B 118.5 ?
C7B C6B H6B 118.5 ?
C11B C7B C8B 117.6(3) ?
C11B C7B C6B 117.3(3) ?
C8B C7B C6B 125.1(3) ?
C9B C8B C7B 119.3(3) ?
C9B C8B C15B 120.2(4) ?
C7B C8B C15B 120.6(4) ?
C8B C9B C10B 118.3(3) ?
C8B C9B C16B 124.3(4) ?
C10B C9B C16B 117.4(4) ?
N2B C10B C9B 124.7(4) ?
N2B C10B H10B 117.6 ?
C9B C10B H10B 117.6 ?
N2B C11B C7B 122.9(3) ?
N2B C11B C12B 117.1(3) ?
C7B C11B C12B 120.0(3) ?
N1B C12B C4B 122.5(3) ?
N1B C12B C11B 116.1(3) ?
C4B C12B C11B 121.4(3) ?
C2B C13B H13D 109.5 ?
C2B C13B H13E 109.5 ?
H13D C13B H13E 109.5 ?
C2B C13B H13F 109.5 ?
H13D C13B H13F 109.5 ?
H13E C13B H13F 109.5 ?
C3B C14B H14D 109.5 ?
C3B C14B H14E 109.5 ?
H14D C14B H14E 109.5 ?
C3B C14B H14F 109.5 ?
H14D C14B H14F 109.5 ?
H14E C14B H14F 109.5 ?
C8B C15B H15D 109.5 ?
C8B C15B H15E 109.5 ?
H15D C15B H15E 109.5 ?
C8B C15B H15F 109.5 ?
H15D C15B H15F 109.5 ?
H15E C15B H15F 109.5 ?
C9B C16B H16D 109.5 ?
C9B C16B H16E 109.5 ?
H16D C16B H16E 109.5 ?
C9B C16B H16F 109.5 ?
H16D C16B H16F 109.5 ?
H16E C16B H16F 109.5 ?
O3C N1C O1C 126.6(4) ?
O3C N1C O2C 113.6(4) ?
O1C N1C O2C 119.0(4) ?
O1D N1D O3D 123.1(6) ?
O1D N1D O2D 120.9(5) ?
O3D N1D O2D 115.5(6) ?
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 N1A . 2.054(3) y
Ni1 N2B . 2.067(3) y
Ni1 N1B . 2.071(3) y
Ni1 N2A . 2.079(3) y
Ni1 O2W . 2.085(3) y
Ni1 O1W . 2.100(3) y
O1W H1WA . 0.81(3) ?
O1W H1WB . 0.84(3) ?
O2W H2WA . 0.80(3) ?
O2W H2WB . 0.79(2) ?
N1A C1A . 1.326(4) ?
N1A C12A . 1.360(4) ?
N2A C10A . 1.323(4) ?
N2A C11A . 1.357(4) ?
C1A C2A . 1.390(5) ?
C1A H1A . 0.9300 ?
C2A C3A . 1.379(5) ?
C2A C13A . 1.510(5) ?
C3A C4A . 1.424(5) ?
C3A C14A . 1.494(5) ?
C4A C12A . 1.397(4) ?
C4A C5A . 1.435(5) ?
C5A C6A . 1.335(5) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.421(5) ?
C6A H6A . 0.9300 ?
C7A C11A . 1.404(4) ?
C7A C8A . 1.416(5) ?
C8A C9A . 1.376(5) ?
C8A C15A . 1.505(5) ?
C9A C10A . 1.413(5) ?
C9A C16A . 1.522(6) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.431(4) ?
C13A H13A . 0.9600 ?
C13A H13B . 0.9600 ?
C13A H13C . 0.9600 ?
C14A H14A . 0.9600 ?
C14A H14B . 0.9600 ?
C14A H14C . 0.9600 ?
C15A H15A . 0.9600 ?
C15A H15B . 0.9600 ?
C15A H15C . 0.9600 ?
C16A H16A . 0.9600 ?
C16A H16B . 0.9600 ?
C16A H16C . 0.9600 ?
N1B C1B . 1.330(4) ?
N1B C12B . 1.369(4) ?
N2B C10B . 1.320(4) ?
N2B C11B . 1.355(4) ?
C1B C2B . 1.400(5) ?
C1B H1B . 0.9300 ?
C2B C3B . 1.378(5) ?
C2B C13B . 1.511(5) ?
C3B C4B . 1.411(5) ?
C3B C14B . 1.507(5) ?
C4B C12B . 1.392(4) ?
C4B C5B . 1.442(5) ?
C5B C6B . 1.335(5) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.419(5) ?
C6B H6B . 0.9300 ?
C7B C11B . 1.403(4) ?
C7B C8B . 1.417(5) ?
C8B C9B . 1.365(5) ?
C8B C15B . 1.520(5) ?
C9B C10B . 1.398(5) ?
C9B C16B . 1.511(5) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.431(4) ?
C13B H13D . 0.9600 ?
C13B H13E . 0.9600 ?
C13B H13F . 0.9600 ?
C14B H14D . 0.9600 ?
C14B H14E . 0.9600 ?
C14B H14F . 0.9600 ?
C15B H15D . 0.9600 ?
C15B H15E . 0.9600 ?
C15B H15F . 0.9600 ?
C16B H16D . 0.9600 ?
C16B H16E . 0.9600 ?
C16B H16F . 0.9600 ?
N1C O3C . 1.182(4) ?
N1C O1C . 1.220(4) ?
N1C O2C . 1.223(4) ?
N1D O1D . 1.180(5) ?
N1D O3D . 1.194(6) ?
N1D O2D . 1.218(5) ?
O1X C1X . 1.32(2) ?
O1Y C1Y . 1.30(2) ?
O1Z C1Z . 1.30(2) ?
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
O1W H1WA O1C . 0.81(3) 2.05(3) 2.842(5) 166(7)
O1W H1WB O1D 3_666 0.84(3) 1.92(3) 2.746(5) 169(5)
O2W H2WA O3C 3_676 0.79(3) 2.12(3) 2.907(6) 173(5)
O2W H2WB O2C . 0.79(3) 1.88(3) 2.638(5) 160(4)
