#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/09/2210909.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_2210909
loop_
_publ_author_name
'Palani Ramadevi'
'Sudalaiandi Kumaresan'
'Neeraj Sharma'
_publ_section_title
;Aqua(1,10-phenanthroline-κ²N,N')(pyridine-2,6-dicarboxylato-κ³N,O,O')nickel(II)
 monohydrate
;
_journal_coeditor_code           BV2034
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2957
_journal_page_last               m2959
_journal_paper_doi               10.1107/S1600536806040220
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C7 H3 N O4) (C12 H8 N2)] , H2 O'
_chemical_formula_moiety         'C19 H13 N3 Ni O5 , H2 O'
_chemical_formula_sum            'C19 H15 N3 Ni O6'
_chemical_formula_weight         440.03
_chemical_name_systematic
;
[Aqua(pyridine-2,6-dicarboxylato-κ³N,O,O')(1,10-phenanthroline-
κ²N,N')nickel(II)] monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.777(9)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.686(5)
_cell_length_b                   27.285(13)
_cell_length_c                   19.169(9)
_cell_measurement_reflns_used    33411
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.33
_cell_volume                     5404(4)
_computing_cell_refinement       'Please provide missing details'
_computing_data_collection       'Please provide missing details'
_computing_data_reduction        'Please provide missing details'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'CCD; rotation images; thin-slice'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33411
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.00031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         12839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                9027
_reflns_number_total             12839
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv2034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H15 N3 Ni1 O6'
_cod_database_code               2210909
_cod_database_fobs_code          2210909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ni Ni1 1.03620(3) 0.167210(9) 0.649506(13) 0.03279(7) Uani d . 1
O O11 1.23959(14) 0.16211(5) 0.68082(7) 0.0412(4) Uani d . 1
O O12 1.40041(16) 0.10664(7) 0.70707(10) 0.0628(5) Uani d . 1
O O13 0.84360(14) 0.13938(5) 0.61718(7) 0.0383(3) Uani d . 1
O O14 0.73110(16) 0.07025(6) 0.61857(10) 0.0579(5) Uani d . 1
O O15 1.0445(2) 0.17367(6) 0.54387(9) 0.0418(4) Uani d . 1
N N11 1.06282(17) 0.09531(6) 0.66092(8) 0.0345(4) Uani d . 1
N N12 1.00720(17) 0.24210(6) 0.65028(9) 0.0377(4) Uani d . 1
N N13 1.02258(17) 0.17749(6) 0.75570(9) 0.0370(4) Uani d . 1
C C101 1.1829(2) 0.07874(8) 0.68512(11) 0.0393(5) Uani d . 1
C C102 1.2046(3) 0.02952(9) 0.70319(13) 0.0536(6) Uani d . 1
H H102 1.2881 0.0177 0.7216 0.064 Uiso calc R 1
C C103 1.0994(3) -0.00112(9) 0.69317(15) 0.0626(7) Uani d . 1
H H103 1.1122 -0.0342 0.7045 0.075 Uiso calc R 1
C C104 0.9751(3) 0.01646(8) 0.66657(13) 0.0528(6) Uani d . 1
H H104 0.904 -0.0044 0.659 0.063 Uiso calc R 1
C C105 0.9597(2) 0.06598(8) 0.65155(11) 0.0377(5) Uani d . 1
C C106 1.2847(2) 0.11849(9) 0.69175(11) 0.0427(5) Uani d . 1
C C107 0.8332(2) 0.09338(8) 0.62692(11) 0.0386(5) Uani d . 1
C C108 0.9938(2) 0.27362(8) 0.59608(13) 0.0503(6) Uani d . 1
H H108 0.9923 0.2614 0.5506 0.06 Uiso calc R 1
C C109 0.9820(3) 0.32405(9) 0.60398(17) 0.0646(8) Uani d . 1
H H109 0.9713 0.3447 0.5643 0.078 Uiso calc R 1
C C110 0.9861(3) 0.34263(9) 0.67018(18) 0.0664(8) Uani d . 1
H H110 0.9802 0.3763 0.6765 0.08 Uiso calc R 1
C C111 0.9991(2) 0.31086(9) 0.72879(15) 0.0536(6) Uani d . 1
C C112 1.0081(2) 0.26053(8) 0.71570(12) 0.0387(5) Uani d . 1
C C113 1.0158(2) 0.22569(9) 0.77254(11) 0.0395(5) Uani d . 1
C C114 1.0142(2) 0.24229(11) 0.84148(12) 0.0544(7) Uani d . 1
C C115 1.0167(3) 0.20584(13) 0.89364(13) 0.0691(9) Uani d . 1
H H115 1.0159 0.2149 0.9403 0.083 Uiso calc R 1
C C116 1.0203(3) 0.15796(13) 0.87697(13) 0.0650(8) Uani d . 1
H H116 1.0203 0.1341 0.9116 0.078 Uiso calc R 1
C C117 1.0241(2) 0.14450(10) 0.80661(12) 0.0507(6) Uani d . 1
H H117 1.0278 0.1114 0.7956 0.061 Uiso calc R 1
C C118 1.0035(3) 0.32628(12) 0.80080(19) 0.0768(9) Uani d . 1
H H118 1.002 0.3596 0.8109 0.092 Uiso calc R 1
C C119 1.0100(3) 0.29353(13) 0.85428(17) 0.0774(10) Uani d . 1
H H119 1.0117 0.3047 0.9004 0.093 Uiso calc R 1
H H15A 0.983(3) 0.1641(9) 0.5168(14) 0.058(9) Uiso d . 1
H H15B 1.101(3) 0.1586(10) 0.5365(15) 0.070(11) Uiso d . 1
Ni Ni2 0.65024(3) 0.160592(9) 0.409016(13) 0.03425(8) Uani d . 1
O O21 0.44688(16) 0.15619(6) 0.38268(8) 0.0483(4) Uani d . 1
O O22 0.2868(2) 0.10129(9) 0.36884(13) 0.0920(7) Uani d . 1
O O23 0.84408(14) 0.13440(5) 0.44625(7) 0.0395(3) Uani d . 1
O O24 0.95513(19) 0.06430(6) 0.47262(11) 0.0710(6) Uani d . 1
O O25 0.6520(2) 0.18108(7) 0.51374(9) 0.0455(4) Uani d . 1
N N21 0.62406(19) 0.08999(6) 0.42150(9) 0.0401(4) Uani d . 1
N N22 0.67169(18) 0.23290(6) 0.38328(10) 0.0407(4) Uani d . 1
N N23 0.65743(17) 0.15335(6) 0.30163(9) 0.0367(4) Uani d . 1
C C201 0.5038(2) 0.07286(9) 0.40506(13) 0.0495(6) Uani d . 1
C C202 0.4830(3) 0.02288(11) 0.40883(16) 0.0730(9) Uani d . 1
H H202 0.3995 0.0102 0.3976 0.088 Uiso calc R 1
C C203 0.5899(4) -0.00781(10) 0.42974(18) 0.0821(10) Uani d . 1
H H203 0.5777 -0.0414 0.4324 0.098 Uiso calc R 1
C C204 0.7131(3) 0.01080(9) 0.44649(15) 0.0625(7) Uani d . 1
H H204 0.7848 -0.0096 0.4611 0.075 Uiso calc R 1
C C205 0.7273(2) 0.06075(8) 0.44100(12) 0.0428(5) Uani d . 1
C C206 0.4019(3) 0.11309(11) 0.38373(13) 0.0556(7) Uani d . 1
C C207 0.8542(2) 0.08770(8) 0.45470(12) 0.0438(5) Uani d . 1
C C208 0.6796(2) 0.27244(9) 0.42464(15) 0.0549(6) Uani d . 1
H H208 0.684 0.2684 0.4734 0.066 Uiso calc R 1
C C209 0.6815(3) 0.32025(10) 0.3973(2) 0.0736(9) Uani d . 1
H H209 0.6867 0.3472 0.4276 0.088 Uiso calc R 1
C C210 0.6759(3) 0.32660(10) 0.3267(2) 0.0757(9) Uani d . 1
H H210 0.6755 0.3581 0.308 0.091 Uiso calc R 1
C C211 0.6706(2) 0.28625(9) 0.28196(16) 0.0573(7) Uani d . 1
C C212 0.6681(2) 0.23965(8) 0.31266(12) 0.0414(5) Uani d . 1
C C213 0.6625(2) 0.19706(8) 0.26944(11) 0.0383(5) Uani d . 1
C C214 0.6626(2) 0.20107(11) 0.19587(13) 0.0536(7) Uani d . 1
C C215 0.6606(2) 0.15789(12) 0.15739(13) 0.0642(8) Uani d . 1
H H215 0.6603 0.159 0.1089 0.077 Uiso calc R 1
C C216 0.6592(3) 0.11394(12) 0.19052(13) 0.0634(8) Uani d . 1
H H216 0.6604 0.0849 0.1654 0.076 Uiso calc R 1
C C217 0.6558(2) 0.11302(9) 0.26251(12) 0.0492(6) Uani d . 1
H H217 0.6522 0.0828 0.2843 0.059 Uiso calc R 1
C C218 0.6691(3) 0.28916(12) 0.20692(18) 0.0762(10) Uani d . 1
H H218 0.6705 0.3198 0.1858 0.091 Uiso calc R 1
C C219 0.6658(3) 0.24927(13) 0.16701(16) 0.0757(9) Uani d . 1
H H219 0.6655 0.2527 0.1187 0.091 Uiso calc R 1
H H25A 0.594(3) 0.1694(9) 0.5269(14) 0.053(9) Uiso d . 1
H H25B 0.711(3) 0.1706(9) 0.5421(14) 0.052(9) Uiso d . 1
Ni Ni3 0.28367(2) 0.075170(9) 0.020223(13) 0.02929(7) Uani d . 1
O O31 0.47127(13) 0.04514(5) 0.05463(7) 0.0358(3) Uani d . 1
O O32 0.58666(14) -0.00801(6) 0.13465(8) 0.0448(4) Uani d . 1
O O33 0.07790(13) 0.08008(5) 0.01419(7) 0.0355(3) Uani d . 1
O O34 -0.07418(14) 0.04604(5) 0.06005(9) 0.0486(4) Uani d . 1
O O35 0.22798(17) 0.03268(6) -0.07157(8) 0.0383(4) Uani d . 1
N N31 0.25857(16) 0.02392(5) 0.08882(8) 0.0299(4) Uani d . 1
N N32 0.32508(16) 0.13301(6) -0.03966(8) 0.0306(4) Uani d . 1
N N33 0.31338(16) 0.13164(6) 0.09764(8) 0.0316(4) Uani d . 1
C C301 0.3632(2) -0.00004(7) 0.12640(10) 0.0325(4) Uani d . 1
C C302 0.3556(2) -0.03099(8) 0.18209(12) 0.0447(6) Uani d . 1
H H302 0.4283 -0.0474 0.2089 0.054 Uiso calc R 1
C C303 0.2370(3) -0.03673(9) 0.19663(14) 0.0577(7) Uani d . 1
H H303 0.2296 -0.0571 0.2343 0.069 Uiso calc R 1
C C304 0.1284(2) -0.01275(8) 0.15617(13) 0.0509(6) Uani d . 1
H H304 0.0478 -0.0174 0.1653 0.061 Uiso calc R 1
C C305 0.1431(2) 0.01817(7) 0.10182(11) 0.0333(5) Uani d . 1
C C306 0.4849(2) 0.01273(7) 0.10356(11) 0.0342(5) Uani d . 1
C C307 0.0392(2) 0.05050(7) 0.05436(11) 0.0337(5) Uani d . 1
C C308 0.3389(2) 0.13297(8) -0.10641(11) 0.0390(5) Uani d . 1
H H308 0.3381 0.1031 -0.1299 0.047 Uiso calc R 1
C C309 0.3545(2) 0.17579(8) -0.14306(11) 0.0437(5) Uani d . 1
H H309 0.365 0.1741 -0.1897 0.052 Uiso calc R 1
C C310 0.3544(2) 0.22007(8) -0.11018(11) 0.0415(5) Uani d . 1
H H310 0.3613 0.2489 -0.1349 0.05 Uiso calc R 1
C C311 0.3440(2) 0.22194(7) -0.03890(11) 0.0351(5) Uani d . 1
C C312 0.33036(18) 0.17711(7) -0.00555(10) 0.0295(4) Uani d . 1
C C313 0.32348(18) 0.17649(7) 0.06761(10) 0.0296(4) Uani d . 1
C C314 0.3287(2) 0.22053(7) 0.10574(11) 0.0359(5) Uani d . 1
C C315 0.3258(2) 0.21756(8) 0.17860(12) 0.0444(6) Uani d . 1
H H315 0.3289 0.2459 0.2058 0.053 Uiso calc R 1
C C316 0.3185(2) 0.17295(9) 0.20898(11) 0.0450(6) Uani d . 1
H H316 0.3179 0.1705 0.2573 0.054 Uiso calc R 1
C C317 0.3118(2) 0.13080(8) 0.16651(11) 0.0398(5) Uani d . 1
H H317 0.3059 0.1006 0.1878 0.048 Uiso calc R 1
C C318 0.3449(2) 0.26614(8) 0.00045(12) 0.0445(6) Uani d . 1
H H318 0.3505 0.296 -0.022 0.053 Uiso calc R 1
C C319 0.3378(2) 0.26572(8) 0.06927(13) 0.0453(6) Uani d . 1
H H319 0.3388 0.2952 0.0937 0.054 Uiso calc R 1
H H35A 0.180(3) 0.0120(9) -0.0688(14) 0.061(9) Uiso d . 1
H H35B 0.291(3) 0.0210(9) -0.0909(14) 0.067(9) Uiso d . 1
O O1W 0.1956(3) 0.10761(11) 0.49860(19) 0.0912(8) Uani d . 1
H H1W 0.211(4) 0.1074(15) 0.459(2) 0.120(18) Uiso d . 1
H H2W 0.139(3) 0.0894(11) 0.4873(17) 0.070(12) Uiso d . 1
O O2W 0.5080(3) 0.12559(8) 0.58117(17) 0.0807(7) Uani d . 1
H H3W 0.427(3) 0.1234(11) 0.5561(16) 0.079(11) Uiso d . 1
H H4W 0.496(5) 0.1286(19) 0.631(3) 0.22(3) Uiso d . 1
O O3W 0.6773(3) 0.09247(9) 0.00863(14) 0.0763(7) Uani d . 1
H H5W 0.616(4) 0.0753(14) 0.015(2) 0.124(16) Uiso d . 1
H H6W 0.744(3) 0.0780(13) 0.0159(19) 0.105(15) Uiso d . 1
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 0 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
N11 Ni1 O15 98.75(7) ?
N11 Ni1 N12 173.17(7) yes
O15 Ni1 N12 88.08(7) ?
N11 Ni1 N13 93.94(7) ?
O15 Ni1 N13 167.31(7) yes
N12 Ni1 N13 79.23(7) ?
N11 Ni1 O11 78.17(6) ?
O15 Ni1 O11 89.19(7) ?
N12 Ni1 O11 102.06(6) ?
N13 Ni1 O11 93.11(6) ?
N11 Ni1 O13 77.34(7) ?
O15 Ni1 O13 91.44(7) ?
N12 Ni1 O13 102.63(7) ?
N13 Ni1 O13 91.66(6) ?
O11 Ni1 O13 155.31(6) yes
C106 O11 Ni1 115.21(14) ?
C107 O13 Ni1 114.89(13) ?
Ni1 O15 H15A 113(2) ?
Ni1 O15 H15B 111(2) ?
H15A O15 H15B 105(3) ?
C101 N11 C105 122.25(19) ?
C101 N11 Ni1 118.24(14) ?
C105 N11 Ni1 119.11(15) ?
C108 N12 C112 117.4(2) ?
C108 N12 Ni1 128.38(16) ?
C112 N12 Ni1 114.18(14) ?
C117 N13 C113 118.26(19) ?
C117 N13 Ni1 129.32(17) ?
C113 N13 Ni1 112.38(13) ?
N11 C101 C102 120.0(2) ?
N11 C101 C106 113.20(19) ?
C102 C101 C106 126.8(2) ?
C103 C102 C101 118.3(2) ?
C103 C102 H102 120.8 ?
C101 C102 H102 120.8 ?
C102 C103 C104 121.0(2) ?
C102 C103 H103 119.5 ?
C104 C103 H103 119.5 ?
C103 C104 C105 117.9(2) ?
C103 C104 H104 121 ?
C105 C104 H104 121 ?
N11 C105 C104 120.4(2) ?
N11 C105 C107 112.77(18) ?
C104 C105 C107 126.7(2) ?
O12 C106 O11 126.3(2) ?
O12 C106 C101 118.9(2) ?
O11 C106 C101 114.7(2) ?
O14 C107 O13 126.2(2) ?
O14 C107 C105 118.5(2) ?
O13 C107 C105 115.30(19) ?
N12 C108 C109 123.3(2) ?
N12 C108 H108 118.4 ?
C109 C108 H108 118.4 ?
C110 C109 C108 119.2(3) ?
C110 C109 H109 120.4 ?
C108 C109 H109 120.4 ?
C109 C110 C111 119.5(2) ?
C109 C110 H110 120.2 ?
C111 C110 H110 120.2 ?
C110 C111 C112 117.4(2) ?
C110 C111 C118 124.4(3) ?
C112 C111 C118 118.2(3) ?
N12 C112 C111 123.1(2) ?
N12 C112 C113 116.44(19) ?
C111 C112 C113 120.4(2) ?
N13 C113 C114 123.4(2) ?
N13 C113 C112 117.21(18) ?
C114 C113 C112 119.4(2) ?
C113 C114 C115 116.1(2) ?
C113 C114 C119 119.3(3) ?
C115 C114 C119 124.7(3) ?
C116 C115 C114 120.9(2) ?
C116 C115 H115 119.5 ?
C114 C115 H115 119.5 ?
C115 C116 C117 119.3(2) ?
C115 C116 H116 120.3 ?
C117 C116 H116 120.3 ?
N13 C117 C116 122.0(3) ?
N13 C117 H117 119 ?
C116 C117 H117 119 ?
C119 C118 C111 121.4(3) ?
C119 C118 H118 119.3 ?
C111 C118 H118 119.3 ?
C118 C119 C114 121.2(3) ?
C118 C119 H119 119.4 ?
C114 C119 H119 119.4 ?
N21 Ni2 N22 173.36(7) yes
N21 Ni2 O25 96.44(7) ?
N22 Ni2 O25 89.98(8) ?
N21 Ni2 N23 93.97(7) ?
N22 Ni2 N23 79.65(7) ?
O25 Ni2 N23 169.53(7) yes
N21 Ni2 O21 78.66(7) ?
N22 Ni2 O21 99.69(7) ?
O25 Ni2 O21 90.08(8) ?
N23 Ni2 O21 93.06(6) ?
N21 Ni2 O23 77.75(7) ?
N22 Ni2 O23 104.06(7) ?
O25 Ni2 O23 89.90(7) ?
N23 Ni2 O23 91.22(6) ?
O21 Ni2 O23 156.26(6) yes
C206 O21 Ni2 114.81(16) ?
C207 O23 Ni2 114.67(14) ?
Ni2 O25 H25A 112.6(19) ?
Ni2 O25 H25B 112.7(19) ?
H25A O25 H25B 101(3) ?
C201 N21 C205 122.5(2) ?
C201 N21 Ni2 118.31(16) ?
C205 N21 Ni2 119.05(16) ?
C208 N22 C212 117.8(2) ?
C208 N22 Ni2 128.96(17) ?
C212 N22 Ni2 113.10(14) ?
C217 N23 C213 118.02(19) ?
C217 N23 Ni2 129.48(15) ?
C213 N23 Ni2 112.49(14) ?
N21 C201 C202 119.4(3) ?
N21 C201 C206 113.0(2) ?
C202 C201 C206 127.5(3) ?
C201 C202 C203 118.5(3) ?
C201 C202 H202 120.8 ?
C203 C202 H202 120.8 ?
C204 C203 C202 120.9(3) ?
C204 C203 H203 119.5 ?
C202 C203 H203 119.5 ?
C203 C204 C205 117.8(3) ?
C203 C204 H204 121.1 ?
C205 C204 H204 121.1 ?
N21 C205 C204 120.9(2) ?
N21 C205 C207 113.59(19) ?
C204 C205 C207 125.5(2) ?
O22 C206 O21 126.6(3) ?
O22 C206 C201 118.4(3) ?
O21 C206 C201 115.0(2) ?
O24 C207 O23 126.3(2) ?
O24 C207 C205 118.9(2) ?
O23 C207 C205 114.8(2) ?
N22 C208 C209 122.3(3) ?
N22 C208 H208 118.8 ?
C209 C208 H208 118.8 ?
C210 C209 C208 119.4(3) ?
C210 C209 H209 120.3 ?
C208 C209 H209 120.3 ?
C209 C210 C211 120.1(3) ?
C209 C210 H210 119.9 ?
C211 C210 H210 119.9 ?
C210 C211 C212 117.5(3) ?
C210 C211 C218 124.3(3) ?
C212 C211 C218 118.3(3) ?
N22 C212 C211 122.9(2) ?
N22 C212 C213 117.21(18) ?
C211 C212 C213 119.9(2) ?
N23 C213 C214 122.3(2) ?
N23 C213 C212 117.19(19) ?
C214 C213 C212 120.5(2) ?
C215 C214 C213 117.4(2) ?
C215 C214 C219 125.0(3) ?
C213 C214 C219 117.6(3) ?
C216 C215 C214 120.1(2) ?
C216 C215 H215 120 ?
C214 C215 H215 120 ?
C215 C216 C217 119.1(3) ?
C215 C216 H216 120.5 ?
C217 C216 H216 120.5 ?
N23 C217 C216 123.0(2) ?
N23 C217 H217 118.5 ?
C216 C217 H217 118.5 ?
C219 C218 C211 121.6(3) ?
C219 C218 H218 119.2 ?
C211 C218 H218 119.2 ?
C218 C219 C214 122.1(3) ?
C218 C219 H219 118.9 ?
C214 C219 H219 118.9 ?
N31 Ni3 O35 96.36(7) ?
N31 Ni3 N32 172.55(6) ?
O35 Ni3 N32 90.65(7) ?
N31 Ni3 N33 94.03(7) ?
O35 Ni3 N33 166.02(6) ?
N32 Ni3 N33 79.48(7) ?
N31 Ni3 O31 78.31(6) ?
O35 Ni3 O31 95.32(6) ?
N32 Ni3 O31 98.59(6) ?
N33 Ni3 O31 95.93(6) ?
N31 Ni3 O33 76.88(6) ?
O35 Ni3 O33 85.50(6) ?
N32 Ni3 O33 106.28(6) ?
N33 Ni3 O33 87.77(6) ?
O31 Ni3 O33 155.11(5) ?
C306 O31 Ni3 114.96(13) ?
C307 O33 Ni3 114.48(12) ?
Ni3 O35 H35A 114(2) ?
Ni3 O35 H35B 117.6(16) ?
H35A O35 H35B 110(2) ?
C305 N31 C301 122.03(17) ?
C305 N31 Ni3 119.77(13) ?
C301 N31 Ni3 117.78(13) ?
C308 N32 C312 117.56(17) ?
C308 N32 Ni3 128.96(14) ?
C312 N32 Ni3 113.34(13) ?
C317 N33 C313 117.22(17) ?
C317 N33 Ni3 130.65(14) ?
C313 N33 Ni3 111.81(13) ?
N31 C301 C302 120.68(19) ?
N31 C301 C306 113.18(17) ?
C302 C301 C306 126.07(19) ?
C303 C302 C301 117.8(2) ?
C303 C302 H302 121.1 ?
C301 C302 H302 121.1 ?
C302 C303 C304 121.2(2) ?
C302 C303 H303 119.4 ?
C304 C303 H303 119.4 ?
C305 C304 C303 118.0(2) ?
C305 C304 H304 121 ?
C303 C304 H304 121 ?
N31 C305 C304 120.27(19) ?
N31 C305 C307 112.95(17) ?
C304 C305 C307 126.70(19) ?
O32 C306 O31 126.6(2) ?
O32 C306 C301 118.03(18) ?
O31 C306 C301 115.38(18) ?
O34 C307 O33 126.47(19) ?
O34 C307 C305 117.82(18) ?
O33 C307 C305 115.68(18) ?
N32 C308 C309 122.9(2) ?
N32 C308 H308 118.6 ?
C309 C308 H308 118.6 ?
C310 C309 C308 119.7(2) ?
C310 C309 H309 120.2 ?
C308 C309 H309 120.2 ?
C309 C310 C311 119.55(19) ?
C309 C310 H310 120.2 ?
C311 C310 H310 120.2 ?
C310 C311 C312 117.12(18) ?
C310 C311 C318 123.88(19) ?
C312 C311 C318 118.99(19) ?
N32 C312 C311 123.12(18) ?
N32 C312 C313 117.12(16) ?
C311 C312 C313 119.76(18) ?
N33 C313 C314 123.01(18) ?
N33 C313 C312 117.06(17) ?
C314 C313 C312 119.93(17) ?
C313 C314 C315 117.42(19) ?
C313 C314 C319 118.85(19) ?
C315 C314 C319 123.7(2) ?
C316 C315 C314 119.7(2) ?
C316 C315 H315 120.2 ?
C314 C315 H315 120.2 ?
C315 C316 C317 119.1(2) ?
C315 C316 H316 120.5 ?
C317 C316 H316 120.5 ?
N33 C317 C316 123.6(2) ?
N33 C317 H317 118.2 ?
C316 C317 H317 118.2 ?
C319 C318 C311 121.4(2) ?
C319 C318 H318 119.3 ?
C311 C318 H318 119.3 ?
C318 C319 C314 121.0(2) ?
C318 C319 H319 119.5 ?
C314 C319 H319 119.5 ?
H1W O1W H2W 94(4) ?
H3W O2W H4W 100(3) ?
H5W O3W H6W 113(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N11 1.9863(19) yes
Ni1 O15 2.0568(19) yes
Ni1 N12 2.067(2) yes
Ni1 N13 2.0964(19) yes
Ni1 O11 2.1066(18) yes
Ni1 O13 2.1321(17) yes
O11 C106 1.281(3) ?
O12 C106 1.239(3) ?
O13 C107 1.278(2) ?
O14 C107 1.235(3) ?
O15 H15A 0.77(3) ?
O15 H15B 0.77(3) ?
N11 C101 1.328(3) ?
N11 C105 1.337(3) ?
N12 C108 1.328(3) ?
N12 C112 1.349(3) ?
N13 C117 1.325(3) ?
N13 C113 1.361(3) ?
C101 C102 1.391(3) ?
C101 C106 1.518(3) ?
C102 C103 1.374(4) ?
C102 H102 0.93 ?
C103 C104 1.382(3) ?
C103 H103 0.93 ?
C104 C105 1.383(3) ?
C104 H104 0.93 ?
C105 C107 1.511(3) ?
C108 C109 1.393(3) ?
C108 H108 0.93 ?
C109 C110 1.357(4) ?
C109 H109 0.93 ?
C110 C111 1.398(4) ?
C110 H110 0.93 ?
C111 C112 1.404(3) ?
C111 C118 1.432(4) ?
C112 C113 1.432(3) ?
C113 C114 1.401(3) ?
C114 C115 1.406(4) ?
C114 C119 1.422(4) ?
C115 C116 1.348(4) ?
C115 H115 0.93 ?
C116 C117 1.408(3) ?
C116 H116 0.93 ?
C117 H117 0.93 ?
C118 C119 1.348(4) ?
C118 H118 0.93 ?
C119 H119 0.93 ?
Ni2 N21 1.9699(19) yes
Ni2 N22 2.0605(19) yes
Ni2 O25 2.0794(19) yes
Ni2 N23 2.0889(19) yes
Ni2 O21 2.1052(19) yes
Ni2 O23 2.1347(17) yes
O21 C206 1.273(3) ?
O22 C206 1.232(3) ?
O23 C207 1.285(3) ?
O24 C207 1.225(3) ?
O25 H25A 0.80(3) ?
O25 H25B 0.77(3) ?
N21 C201 1.328(3) ?
N21 C205 1.335(3) ?
N22 C208 1.329(3) ?
N22 C212 1.357(3) ?
N23 C217 1.329(3) ?
N23 C213 1.350(3) ?
C201 C202 1.386(4) ?
C201 C206 1.526(4) ?
C202 C203 1.390(4) ?
C202 H202 0.93 ?
C203 C204 1.370(4) ?
C203 H203 0.93 ?
C204 C205 1.378(3) ?
C204 H204 0.93 ?
C205 C207 1.506(3) ?
C208 C209 1.408(4) ?
C208 H208 0.93 ?
C209 C210 1.350(4) ?
C209 H209 0.93 ?
C210 C211 1.388(4) ?
C210 H210 0.93 ?
C211 C212 1.404(3) ?
C211 C218 1.437(4) ?
C212 C213 1.420(3) ?
C213 C214 1.415(3) ?
C214 C215 1.387(4) ?
C214 C219 1.431(4) ?
C215 C216 1.359(4) ?
C215 H215 0.93 ?
C216 C217 1.390(3) ?
C216 H216 0.93 ?
C217 H217 0.93 ?
C218 C219 1.326(4) ?
C218 H218 0.93 ?
C219 H219 0.93 ?
Ni3 N31 1.9840(17) yes
Ni3 O35 2.0640(17) yes
Ni3 N32 2.0647(17) yes
Ni3 N33 2.1065(17) yes
Ni3 O31 2.1097(16) yes
Ni3 O33 2.1763(17) yes
O31 C306 1.270(2) ?
O32 C306 1.236(2) ?
O33 C307 1.256(2) ?
O34 C307 1.249(2) ?
O35 H35A 0.77(3) ?
O35 H35B 0.91(3) ?
N31 C305 1.329(3) ?
N31 C301 1.336(2) ?
N32 C308 1.325(3) ?
N32 C312 1.364(2) ?
N33 C317 1.325(3) ?
N33 C313 1.368(2) ?
C301 C302 1.380(3) ?
C301 C306 1.515(3) ?
C302 C303 1.374(3) ?
C302 H302 0.93 ?
C303 C304 1.385(3) ?
C303 H303 0.93 ?
C304 C305 1.381(3) ?
C304 H304 0.93 ?
C305 C307 1.525(3) ?
C308 C309 1.395(3) ?
C308 H308 0.93 ?
C309 C310 1.363(3) ?
C309 H309 0.93 ?
C310 C311 1.400(3) ?
C310 H310 0.93 ?
C311 C312 1.405(3) ?
C311 C318 1.421(3) ?
C312 C313 1.423(3) ?
C313 C314 1.400(3) ?
C314 C315 1.407(3) ?
C314 C319 1.433(3) ?
C315 C316 1.360(3) ?
C315 H315 0.93 ?
C316 C317 1.400(3) ?
C316 H316 0.93 ?
C317 H317 0.93 ?
C318 C319 1.340(3) ?
C318 H318 0.93 ?
C319 H319 0.93 ?
O1W H1W 0.82(4) ?
O1W H2W 0.77(3) ?
O2W H3W 0.88(3) ?
O2W H4W 1.00(5) ?
O3W H5W 0.84(4) ?
O3W H6W 0.80(3) ?
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
O15 H15A O23 . 0.77(3) 1.92(3) 2.682(2) 173(3)
O15 H15B O1W 1_655 0.77(3) 1.96(3) 2.707(3) 161(3)
O25 H25A O2W . 0.80(3) 1.96(3) 2.710(3) 157(3)
O25 H25B O13 . 0.77(3) 1.94(3) 2.711(2) 173(3)
O35 H35A O34 3 0.77(3) 1.98(3) 2.747(2) 173(3)
O35 H35B O32 3_655 0.91(3) 1.76(3) 2.657(2) 170(2)
O1W H1W O22 . 0.82(4) 2.09(4) 2.899(4) 168(4)
O1W H2W O24 1_455 0.77(3) 2.03(3) 2.756(4) 157(3)
O2W H3W O1W . 0.88(3) 2.47(3) 3.346(4) 171(3)
O2W H4W O12 1_455 1.00(5) 2.07(6) 2.971(3) 149(4)
O3W H5W O31 . 0.84(4) 2.06(4) 2.878(3) 165(4)
O3W H6W O34 1_655 0.80(3) 2.10(4) 2.880(3) 166(4)
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_publ_flag
N11 Ni1 O11 C106 0.36(14) ?
O15 Ni1 O11 C106 -98.75(15) ?
N12 Ni1 O11 C106 173.38(14) ?
N13 Ni1 O11 C106 93.74(15) ?
O13 Ni1 O11 C106 -7.1(2) ?
N11 Ni1 O13 C107 7.00(14) ?
O15 Ni1 O13 C107 105.65(15) ?
N12 Ni1 O13 C107 -165.99(14) ?
N13 Ni1 O13 C107 -86.66(14) ?
O11 Ni1 O13 C107 14.5(2) ?
O15 Ni1 N11 C101 91.36(16) ?
N13 Ni1 N11 C101 -88.31(15) ?
O11 Ni1 N11 C101 4.04(14) ?
O13 Ni1 N11 C101 -179.13(16) ?
O15 Ni1 N11 C105 -95.72(16) ?
N13 Ni1 N11 C105 84.60(15) ?
O11 Ni1 N11 C105 176.96(16) ?
O13 Ni1 N11 C105 -6.21(14) ?
O15 Ni1 N12 C108 3.7(2) ?
N13 Ni1 N12 C108 -176.6(2) ?
O11 Ni1 N12 C108 92.5(2) yes
O13 Ni1 N12 C108 -87.3(2) ?
O15 Ni1 N12 C112 -173.10(16) ?
N13 Ni1 N12 C112 6.57(15) ?
O11 Ni1 N12 C112 -84.34(15) ?
O13 Ni1 N12 C112 95.86(15) ?
N11 Ni1 N13 C117 -3.7(2) ?
O15 Ni1 N13 C117 177.8(3) ?
N12 Ni1 N13 C117 176.3(2) ?
O11 Ni1 N13 C117 -82.0(2) ?
O13 Ni1 N13 C117 73.7(2) ?
N11 Ni1 N13 C113 173.88(14) ?
O15 Ni1 N13 C113 -4.7(4) ?
N12 Ni1 N13 C113 -6.16(14) ?
O11 Ni1 N13 C113 95.53(14) ?
O13 Ni1 N13 C113 -108.70(14) ?
C105 N11 C101 C102 -1.4(3) ?
Ni1 N11 C101 C102 171.26(16) ?
C105 N11 C101 C106 -179.83(18) ?
Ni1 N11 C101 C106 -7.2(2) ?
N11 C101 C102 C103 2.0(3) ?
C106 C101 C102 C103 -179.9(2) ?
C101 C102 C103 C104 -0.7(4) ?
C102 C103 C104 C105 -1.1(4) ?
C101 N11 C105 C104 -0.5(3) ?
Ni1 N11 C105 C104 -173.09(16) ?
C101 N11 C105 C107 177.32(17) ?
Ni1 N11 C105 C107 4.7(2) ?
C103 C104 C105 N11 1.7(3) ?
C103 C104 C105 C107 -175.7(2) ?
Ni1 O11 C106 O12 176.34(18) ?
Ni1 O11 C106 C101 -4.0(2) ?
N11 C101 C106 O12 -173.08(19) ?
C102 C101 C106 O12 8.6(3) ?
N11 C101 C106 O11 7.3(3) ?
C102 C101 C106 O11 -171.0(2) ?
Ni1 O13 C107 O14 172.85(18) ?
Ni1 O13 C107 C105 -6.6(2) ?
N11 C105 C107 O14 -177.85(19) ?
C104 C105 C107 O14 -0.2(3) ?
N11 C105 C107 O13 1.7(3) ?
C104 C105 C107 O13 179.3(2) ?
C112 N12 C108 C109 0.5(4) ?
Ni1 N12 C108 C109 -176.22(19) ?
N12 C108 C109 C110 1.1(4) ?
C108 C109 C110 C111 -1.5(4) ?
C109 C110 C111 C112 0.4(4) ?
C109 C110 C111 C118 -179.5(3) ?
C108 N12 C112 C111 -1.7(3) ?
Ni1 N12 C112 C111 175.49(17) ?
C108 N12 C112 C113 176.8(2) ?
Ni1 N12 C112 C113 -6.0(2) ?
C110 C111 C112 N12 1.3(3) ?
C118 C111 C112 N12 -178.8(2) ?
C110 C111 C112 C113 -177.2(2) ?
C118 C111 C112 C113 2.7(3) ?
C117 N13 C113 C114 1.9(3) ?
Ni1 N13 C113 C114 -175.92(17) ?
C117 N13 C113 C112 -177.1(2) ?
Ni1 N13 C113 C112 5.0(2) ?
N12 C112 C113 N13 0.5(3) ?
C111 C112 C113 N13 179.13(19) ?
N12 C112 C113 C114 -178.6(2) ?
C111 C112 C113 C114 0.0(3) ?
N13 C113 C114 C115 -1.6(3) ?
C112 C113 C114 C115 177.5(2) ?
N13 C113 C114 C119 178.5(2) ?
C112 C113 C114 C119 -2.4(3) ?
C113 C114 C115 C116 -0.1(4) ?
C119 C114 C115 C116 179.8(3) ?
C114 C115 C116 C117 1.2(4) ?
C113 N13 C117 C116 -0.7(3) ?
Ni1 N13 C117 C116 176.78(17) ?
C115 C116 C117 N13 -0.9(4) ?
C110 C111 C118 C119 176.8(3) ?
C112 C111 C118 C119 -3.1(4) ?
C111 C118 C119 C114 0.8(5) ?
C113 C114 C119 C118 2.0(4) ?
C115 C114 C119 C118 -177.8(3) ?
N21 Ni2 O21 C206 -2.51(16) ?
N22 Ni2 O21 C206 170.95(16) ?
O25 Ni2 O21 C206 -99.07(16) ?
N23 Ni2 O21 C206 90.93(16) ?
O23 Ni2 O21 C206 -9.1(2) ?
N21 Ni2 O23 C207 3.89(14) ?
N22 Ni2 O23 C207 -169.55(14) ?
O25 Ni2 O23 C207 100.51(15) ?
N23 Ni2 O23 C207 -89.91(15) ?
O21 Ni2 O23 C207 10.5(2) ?
O25 Ni2 N21 C201 92.64(17) ?
N23 Ni2 N21 C201 -88.48(17) ?
O21 Ni2 N21 C201 3.85(16) ?
O23 Ni2 N21 C201 -178.87(17) ?
O25 Ni2 N21 C205 -92.14(17) ?
N23 Ni2 N21 C205 86.74(16) ?
O21 Ni2 N21 C205 179.07(17) ?
O23 Ni2 N21 C205 -3.65(15) ?
O25 Ni2 N22 C208 -0.9(2) ?
N23 Ni2 N22 C208 -179.5(2) ?
O21 Ni2 N22 C208 89.1(2) yes
O23 Ni2 N22 C208 -90.8(2) ?
O25 Ni2 N22 C212 -176.11(16) ?
N23 Ni2 N22 C212 5.34(15) ?
O21 Ni2 N22 C212 -86.04(15) ?
O23 Ni2 N22 C212 94.00(15) ?
N21 Ni2 N23 C217 -5.1(2) ?
N22 Ni2 N23 C217 176.7(2) ?
O21 Ni2 N23 C217 -84.0(2) ?
O23 Ni2 N23 C217 72.7(2) ?
N21 Ni2 N23 C213 173.78(15) ?
N22 Ni2 N23 C213 -4.36(14) ?
O21 Ni2 N23 C213 94.94(15) ?
O23 Ni2 N23 C213 -108.42(14) ?
C205 N21 C201 C202 0.7(3) ?
Ni2 N21 C201 C202 175.79(19) ?
C205 N21 C201 C206 -179.47(19) ?
Ni2 N21 C201 C206 -4.4(3) ?
N21 C201 C202 C203 -0.1(4) ?
C206 C201 C202 C203 -179.9(3) ?
C201 C202 C203 C204 0.2(5) ?
C202 C203 C204 C205 -0.8(4) ?
C201 N21 C205 C204 -1.4(3) ?
Ni2 N21 C205 C204 -176.43(18) ?
C201 N21 C205 C207 177.97(19) ?
Ni2 N21 C205 C207 3.0(2) ?
C203 C204 C205 N21 1.4(4) ?
C203 C204 C205 C207 -177.9(2) ?
Ni2 O21 C206 O22 -178.3(2) ?
Ni2 O21 C206 C201 1.0(3) ?
N21 C201 C206 O22 -178.5(2) ?
C202 C201 C206 O22 1.2(4) ?
N21 C201 C206 O21 2.1(3) ?
C202 C201 C206 O21 -178.1(2) ?
Ni2 O23 C207 O24 176.8(2) ?
Ni2 O23 C207 C205 -3.5(2) ?
N21 C205 C207 O24 -179.7(2) ?
C204 C205 C207 O24 -0.3(4) ?
N21 C205 C207 O23 0.6(3) ?
C204 C205 C207 O23 179.9(2) ?
C212 N22 C208 C209 1.3(4) ?
Ni2 N22 C208 C209 -173.63(19) ?
N22 C208 C209 C210 -0.3(4) ?
C208 C209 C210 C211 -1.2(5) ?
C209 C210 C211 C212 1.6(4) ?
C209 C210 C211 C218 -177.7(3) ?
C208 N22 C212 C211 -0.8(3) ?
Ni2 N22 C212 C211 174.92(18) ?
C208 N22 C212 C213 178.6(2) ?
Ni2 N22 C212 C213 -5.6(2) ?
C210 C211 C212 N22 -0.6(4) ?
C218 C211 C212 N22 178.7(2) ?
C210 C211 C212 C213 179.9(2) ?
C218 C211 C212 C213 -0.8(3) ?
C217 N23 C213 C214 1.7(3) ?
Ni2 N23 C213 C214 -177.35(17) ?
C217 N23 C213 C212 -178.2(2) ?
Ni2 N23 C213 C212 2.8(2) ?
N22 C212 C213 N23 1.9(3) ?
C211 C212 C213 N23 -178.6(2) ?
N22 C212 C213 C214 -178.0(2) ?
C211 C212 C213 C214 1.5(3) ?
N23 C213 C214 C215 -1.6(3) ?
C212 C213 C214 C215 178.2(2) ?
N23 C213 C214 C219 178.9(2) ?
C212 C213 C214 C219 -1.3(3) ?
C213 C214 C215 C216 -0.2(4) ?
C219 C214 C215 C216 179.2(3) ?
C214 C215 C216 C217 1.9(4) ?
C213 N23 C217 C216 0.1(3) ?
Ni2 N23 C217 C216 178.95(18) ?
C215 C216 C217 N23 -1.9(4) ?
C210 C211 C218 C219 179.1(3) ?
C212 C211 C218 C219 -0.2(4) ?
C211 C218 C219 C214 0.4(5) ?
C215 C214 C219 C218 -179.1(3) ?
C213 C214 C219 C218 0.3(4) ?
N31 Ni3 O31 C306 -4.36(13) ?
O35 Ni3 O31 C306 -99.77(14) ?
N32 Ni3 O31 C306 168.76(14) ?
N33 Ni3 O31 C306 88.54(14) ?
O33 Ni3 O31 C306 -9.0(2) ?
N31 Ni3 O33 C307 0.36(13) ?
O35 Ni3 O33 C307 97.97(14) ?
N32 Ni3 O33 C307 -172.66(13) ?
N33 Ni3 O33 C307 -94.30(14) ?
O31 Ni3 O33 C307 5.0(2) ?
O35 Ni3 N31 C305 -87.28(15) ?
N33 Ni3 N31 C305 83.35(15) ?
O31 Ni3 N31 C305 178.58(16) ?
O33 Ni3 N31 C305 -3.42(14) ?
O35 Ni3 N31 C301 100.02(14) ?
N33 Ni3 N31 C301 -89.36(14) ?
O31 Ni3 N31 C301 5.87(13) ?
O33 Ni3 N31 C301 -176.12(15) ?
O35 Ni3 N32 C308 -14.69(18) ?
N33 Ni3 N32 C308 175.28(19) ?
O31 Ni3 N32 C308 80.79(18) yes
O33 Ni3 N32 C308 -100.19(18) ?
O35 Ni3 N32 C312 160.90(14) ?
N33 Ni3 N32 C312 -9.13(13) ?
O31 Ni3 N32 C312 -103.62(13) ?
O33 Ni3 N32 C312 75.39(14) ?
N31 Ni3 N33 C317 -1.20(19) ?
O35 Ni3 N33 C317 136.7(3) ?
N32 Ni3 N33 C317 -177.5(2) ?
O31 Ni3 N33 C317 -79.85(19) ?
O33 Ni3 N33 C317 75.47(19) ?
N31 Ni3 N33 C313 -174.37(13) ?
O35 Ni3 N33 C313 -36.4(4) ?
N32 Ni3 N33 C313 9.32(13) ?
O31 Ni3 N33 C313 106.99(13) ?
O33 Ni3 N33 C313 -97.69(13) ?
C305 N31 C301 C302 -1.8(3) ?
Ni3 N31 C301 C302 170.74(16) ?
C305 N31 C301 C306 -178.90(17) ?
Ni3 N31 C301 C306 -6.4(2) ?
N31 C301 C302 C303 0.9(3) ?
C306 C301 C302 C303 177.6(2) ?
C301 C302 C303 C304 0.8(4) ?
C302 C303 C304 C305 -1.6(4) ?
C301 N31 C305 C304 0.9(3) ?
Ni3 N31 C305 C304 -171.46(17) ?
C301 N31 C305 C307 177.86(16) ?
Ni3 N31 C305 C307 5.5(2) ?
C303 C304 C305 N31 0.8(3) ?
C303 C304 C305 C307 -175.7(2) ?
Ni3 O31 C306 O32 -175.92(17) ?
Ni3 O31 C306 C301 2.3(2) ?
N31 C301 C306 O32 -179.17(17) ?
C302 C301 C306 O32 3.9(3) ?
N31 C301 C306 O31 2.4(3) ?
C302 C301 C306 O31 -174.5(2) ?
Ni3 O33 C307 O34 -179.45(17) ?
Ni3 O33 C307 C305 2.3(2) ?
N31 C305 C307 O34 176.60(18) ?
C304 C305 C307 O34 -6.7(3) ?
N31 C305 C307 O33 -5.0(3) ?
C304 C305 C307 O33 171.7(2) ?
C312 N32 C308 C309 -1.9(3) ?
Ni3 N32 C308 C309 173.55(16) ?
N32 C308 C309 C310 -0.8(3) ?
C308 C309 C310 C311 2.6(3) ?
C309 C310 C311 C312 -1.7(3) ?
C309 C310 C311 C318 179.0(2) ?
C308 N32 C312 C311 2.8(3) ?
Ni3 N32 C312 C311 -173.32(15) ?
C308 N32 C312 C313 -176.22(18) ?
Ni3 N32 C312 C313 7.6(2) ?
C310 C311 C312 N32 -1.0(3) ?
C318 C311 C312 N32 178.25(19) ?
C310 C311 C312 C313 177.98(19) ?
C318 C311 C312 C313 -2.7(3) ?
C317 N33 C313 C314 -1.7(3) ?
Ni3 N33 C313 C314 172.52(15) ?
C317 N33 C313 C312 177.56(18) ?
Ni3 N33 C313 C312 -8.3(2) ?
N32 C312 C313 N33 0.6(3) ?
C311 C312 C313 N33 -178.47(17) ?
N32 C312 C313 C314 179.83(17) ?
C311 C312 C313 C314 0.8(3) ?
N33 C313 C314 C315 1.2(3) ?
C312 C313 C314 C315 -177.94(19) ?
N33 C313 C314 C319 -179.29(19) ?
C312 C313 C314 C319 1.5(3) ?
C313 C314 C315 C316 0.2(3) ?
C319 C314 C315 C316 -179.3(2) ?
C314 C315 C316 C317 -1.0(3) ?
C313 N33 C317 C316 0.7(3) ?
Ni3 N33 C317 C316 -172.17(16) ?
C315 C316 C317 N33 0.6(4) ?
C310 C311 C318 C319 -178.3(2) ?
C312 C311 C318 C319 2.5(3) ?
C311 C318 C319 C314 -0.2(4) ?
C313 C314 C319 C318 -1.9(3) ?
C315 C314 C319 C318 177.6(2) ?
