#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/79/2207913.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_2207913
loop_
_publ_author_name
'Nenad Judas̆'
'Branko Kaitner'
_publ_section_title
;
 Weak intermolecular hydrogen bonding in the pyridine adduct of a
 nickel(II) complex with a sterically demanding β-diketonate ligand
;
_journal_coeditor_code           TK6292
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m58
_journal_page_last               m60
_journal_paper_doi               10.1107/S1600536805040043
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C22 H17 O2)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C54 H44 N2 Ni O4'
_chemical_formula_sum            'C54 H44 N2 Ni O4'
_chemical_formula_weight         843.60
_chemical_name_common
;
trans-bis(α-benzyldibenzoylmethanato)di(pyridine)nickel(II)
;
_chemical_name_systematic
;
trans-bis(2-benzyl-1,3-diphenylpropane-1,3-dionato)dipyridinenickel(II)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.900(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8449(11)
_cell_length_b                   15.2308(16)
_cell_length_c                   26.770(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      10.0
_cell_volume                     4379.8(7)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
MERCURY (Version 1.2.1; Bruno et al.,  2002)
RasTop (Valadon, 2004) and POVRay (Version 3.6; Persistence of Vision,
2004)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Planar Graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9686
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        6.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9483
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_gt           0.070
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.159
_reflns_number_gt                3236
_reflns_number_total             9483
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6292.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207913
_cod_database_fobs_code          2207913
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_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
Ni 0.24253(6) 0.11351(4) 0.24548(2) 0.0444(2) Uani d . 1 . . Ni
O11 0.2924(3) 0.1020(2) 0.17527(10) 0.0497(9) Uani d . 1 . . O
O12 0.0747(3) 0.0630(2) 0.21752(11) 0.0505(9) Uani d . 1 . . O
C11 0.2193(5) 0.0931(3) 0.13454(17) 0.0465(13) Uani d . 1 . . C
C12 0.0892(5) 0.0805(3) 0.12920(16) 0.0484(13) Uani d . 1 . . C
C13 0.0275(4) 0.0627(3) 0.17172(18) 0.0469(12) Uani d . 1 . . C
C14 0.0079(5) 0.1002(3) 0.07858(16) 0.0643(16) Uani d . 1 A . C
H14A 0.0611 0.1023 0.0523 0.077 Uiso calc R 1 . . H
H14B -0.0503 0.0522 0.0708 0.077 Uiso calc R 1 . . H
C15 0.2849(5) 0.0963(3) 0.08844(17) 0.0513(13) Uani d . 1 . . C
C16 0.2705(6) 0.0335(4) 0.05157(19) 0.0755(18) Uani d . 1 . . C
H16 0.2179 -0.0140 0.0543 0.091 Uiso calc R 1 . . H
C17 0.3336(7) 0.0401(4) 0.0104(2) 0.091(2) Uani d . 1 . . C
H17 0.3225 -0.0030 -0.0144 0.109 Uiso calc R 1 . . H
C18 0.4116(6) 0.1084(5) 0.0053(2) 0.093(2) Uani d . 1 . . C
H18 0.4531 0.1123 -0.0228 0.112 Uiso calc R 1 . . H
C19 0.4280(6) 0.1708(5) 0.0419(2) 0.100(2) Uani d . 1 . . C
H19 0.4811 0.2179 0.0390 0.119 Uiso calc R 1 . . H
C110 0.3647(5) 0.1639(4) 0.0840(2) 0.0743(17) Uani d . 1 . . C
H110 0.3775 0.2062 0.1093 0.089 Uiso calc R 1 . . H
C111 -0.1096(5) 0.0398(3) 0.16265(17) 0.0488(13) Uani d . 1 . . C
C112 -0.1952(5) 0.0934(4) 0.1810(2) 0.0652(15) Uani d . 1 . . C
H112 -0.1683 0.1443 0.1983 0.078 Uiso calc R 1 . . H
C113 -0.3197(6) 0.0729(5) 0.1741(2) 0.0825(18) Uani d . 1 . . C
H113 -0.3763 0.1108 0.1860 0.099 Uiso calc R 1 . . H
C114 -0.3615(6) -0.0029(5) 0.1498(2) 0.085(2) Uani d . 1 . . C
H114 -0.4461 -0.0159 0.1446 0.102 Uiso calc R 1 . . H
C115 -0.2778(6) -0.0590(5) 0.1335(2) 0.089(2) Uani d . 1 . . C
H115 -0.3049 -0.1118 0.1184 0.107 Uiso calc R 1 . . H
C116 -0.1529(5) -0.0377(4) 0.13934(19) 0.0698(16) Uani d . 1 . . C
H116 -0.0968 -0.0760 0.1274 0.084 Uiso calc R 1 . . H
C117 -0.0644(5) 0.1849(3) 0.07766(19) 0.0748(10) Uani d D 1 . . C
C118 -0.1911(7) 0.2005(6) 0.0670(3) 0.0748(10) Uani d PD 0.53 A 1 C
H118 -0.2433 0.1529 0.0584 0.090 Uiso calc PR 0.53 A 1 H
C119 -0.2431(7) 0.2804(6) 0.0684(4) 0.0748(10) Uani d PD 0.53 A 1 C
H119 -0.3290 0.2860 0.0607 0.090 Uiso calc PR 0.53 A 1 H
C120 -0.1721(8) 0.3542(5) 0.0811(4) 0.0748(10) Uani d PDU 0.53 A 1 C
H120 -0.2077 0.4098 0.0808 0.090 Uiso calc PR 0.53 A 1 H
C121 -0.0452(8) 0.3419(5) 0.0943(4) 0.0748(10) Uani d PDU 0.53 A 1 C
H121 0.0057 0.3902 0.1029 0.090 Uiso calc PR 0.53 A 1 H
C122 0.0062(7) 0.2601(5) 0.0947(4) 0.0748(10) Uani d PD 0.53 A 1 C
H122 0.0903 0.2534 0.1066 0.090 Uiso calc PR 0.53 A 1 H
C123 -0.1702(8) 0.1791(6) 0.0417(3) 0.0748(10) Uani d PD 0.47 A 2 C
H123 -0.1896 0.1285 0.0229 0.090 Uiso calc PR 0.47 A 2 H
C124 -0.2440(8) 0.2529(6) 0.0359(4) 0.0748(10) Uani d PD 0.47 A 2 C
H124 -0.3139 0.2537 0.0115 0.090 Uiso calc PR 0.47 A 2 H
C125 -0.2157(10) 0.3246(7) 0.0654(4) 0.0748(10) Uani d PDU 0.47 A 2 C
H125 -0.2706 0.3718 0.0631 0.090 Uiso calc PR 0.47 A 2 H
C126 -0.1068(9) 0.3288(6) 0.0989(4) 0.0748(10) Uani d PD 0.47 A 2 C
H126 -0.0862 0.3788 0.1181 0.090 Uiso calc PR 0.47 A 2 H
C127 -0.0293(8) 0.2563(6) 0.1029(4) 0.0748(10) Uani d PDU 0.47 A 2 C
H127 0.0472 0.2583 0.1234 0.090 Uiso calc PR 0.47 A 2 H
O21 0.1849(3) 0.1241(2) 0.31317(11) 0.0505(9) Uani d . 1 . . O
O22 0.4081(3) 0.1641(2) 0.27606(11) 0.0471(8) Uani d . 1 . . O
C21 0.2495(5) 0.1405(3) 0.35508(17) 0.0459(13) Uani d . 1 . . C
C22 0.3795(5) 0.1543(3) 0.36358(17) 0.0502(13) Uani d . 1 . . C
C23 0.4489(4) 0.1691(3) 0.32305(18) 0.0449(12) Uani d . 1 . . C
C24 0.4499(5) 0.1429(3) 0.41652(17) 0.0628(15) Uani d . 1 . . C
H24A 0.5035 0.1934 0.4244 0.075 Uiso calc R 1 . . H
H24B 0.3901 0.1421 0.4404 0.075 Uiso calc R 1 . . H
C25 0.1716(5) 0.1472(4) 0.39754(17) 0.0519(13) Uani d . 1 . . C
C26 0.1813(5) 0.2172(4) 0.43050(19) 0.0704(16) Uani d . 1 . . C
H26 0.2427 0.2594 0.4291 0.085 Uiso calc R 1 . . H
C27 0.0996(7) 0.2245(6) 0.4657(2) 0.105(3) Uani d . 1 . . C
H27 0.1067 0.2717 0.4879 0.126 Uiso calc R 1 . . H
C28 0.0087(7) 0.1634(7) 0.4681(3) 0.116(3) Uani d . 1 . . C
H28 -0.0444 0.1680 0.4924 0.139 Uiso calc R 1 . . H
C29 -0.0034(6) 0.0967(5) 0.4351(2) 0.107(2) Uani d . 1 . . C
H29 -0.0668 0.0559 0.4360 0.128 Uiso calc R 1 . . H
C210 0.0778(5) 0.0880(4) 0.3997(2) 0.0748(17) Uani d . 1 . . C
H210 0.0683 0.0413 0.3771 0.090 Uiso calc R 1 . . H
C211 0.5832(5) 0.1958(3) 0.33378(17) 0.0502(13) Uani d . 1 . . C
C212 0.6726(5) 0.1474(4) 0.31432(19) 0.0613(15) Uani d . 1 . . C
H212 0.6506 0.0961 0.2965 0.074 Uiso calc R 1 . . H
C213 0.7954(6) 0.1752(5) 0.3213(2) 0.0832(19) Uani d . 1 . . C
H213 0.8549 0.1421 0.3079 0.100 Uiso calc R 1 . . H
C214 0.8308(7) 0.2492(5) 0.3472(3) 0.099(2) Uani d . 1 . . C
H214 0.9141 0.2657 0.3527 0.118 Uiso calc R 1 . . H
C215 0.7432(7) 0.2990(5) 0.3649(2) 0.096(2) Uani d . 1 . . C
H215 0.7663 0.3518 0.3810 0.115 Uiso calc R 1 . . H
C216 0.6195(5) 0.2729(4) 0.3596(2) 0.0760(18) Uani d . 1 . . C
H216 0.5610 0.3068 0.3732 0.091 Uiso calc R 1 . . H
C217 0.5285(5) 0.0606(4) 0.42393(18) 0.0562(14) Uani d . 1 . . C
C218 0.6343(6) 0.0567(5) 0.4586(2) 0.094(2) Uani d . 1 . . C
H218 0.6602 0.1074 0.4764 0.113 Uiso calc R 1 . . H
C219 0.7037(6) -0.0184(5) 0.4682(2) 0.097(2) Uani d . 1 . . C
H219 0.7733 -0.0187 0.4927 0.116 Uiso calc R 1 . . H
C220 0.6694(7) -0.0913(5) 0.4418(3) 0.098(2) Uani d . 1 . . C
H220 0.7164 -0.1424 0.4470 0.117 Uiso calc R 1 . . H
C221 0.5668(8) -0.0897(5) 0.4077(3) 0.120(3) Uani d . 1 . . C
H221 0.5416 -0.1409 0.3903 0.144 Uiso calc R 1 . . H
C222 0.4976(6) -0.0144(4) 0.3978(2) 0.090(2) Uani d . 1 . . C
H222 0.4288 -0.0150 0.3729 0.108 Uiso calc R 1 . . H
N31 0.1748(4) 0.2431(3) 0.22909(15) 0.0484(11) Uani d . 1 . . N
C31 0.0786(5) 0.2734(4) 0.25069(19) 0.0631(15) Uani d . 1 . . C
H31 0.0359 0.2344 0.2688 0.076 Uiso calc R 1 . . H
C32 0.2335(5) 0.3004(4) 0.2035(2) 0.0635(15) Uani d . 1 . . C
H32 0.3011 0.2810 0.1886 0.076 Uiso calc R 1 . . H
C33 0.1991(6) 0.3875(4) 0.1980(2) 0.0836(19) Uani d . 1 . . C
H33 0.2414 0.4254 0.1790 0.100 Uiso calc R 1 . . H
C34 0.1015(7) 0.4174(4) 0.2210(2) 0.082(2) Uani d . 1 . . C
H34 0.0777 0.4760 0.2186 0.098 Uiso calc R 1 . . H
C35 0.0405(6) 0.3593(4) 0.2472(2) 0.081(2) Uani d . 1 . . C
H35 -0.0267 0.3777 0.2628 0.097 Uiso calc R 1 . . H
N41 0.3159(4) -0.0125(3) 0.26235(14) 0.0473(10) Uani d . 1 . . N
C41 0.4177(5) -0.0381(4) 0.24427(18) 0.0586(14) Uani d . 1 . . C
H41 0.4573 0.0025 0.2260 0.070 Uiso calc R 1 . . H
C42 0.4687(5) -0.1202(4) 0.2507(2) 0.0688(16) Uani d . 1 . . C
H42 0.5401 -0.1347 0.2368 0.083 Uiso calc R 1 . . H
C43 0.4127(6) -0.1797(4) 0.2776(2) 0.0717(17) Uani d . 1 . . C
H43 0.4446 -0.2363 0.2826 0.086 Uiso calc R 1 . . H
C44 0.3091(6) -0.1553(4) 0.2973(2) 0.0732(17) Uani d . 1 . . C
H44 0.2695 -0.1949 0.3163 0.088 Uiso calc R 1 . . H
C45 0.2623(5) -0.0707(4) 0.28908(18) 0.0577(14) Uani d . 1 . . C
H45 0.1913 -0.0546 0.3028 0.069 Uiso calc R 1 . . H
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'
O O 0.0106 0.006 '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_publ_flag
O11 Ni O12 88.01(12) y
O11 Ni O21 177.25(13) y
O11 Ni O22 94.19(12) y
O11 Ni N31 91.01(14) y
O11 Ni N41 88.79(14) y
O12 Ni O21 89.34(12) y
O12 Ni O22 177.80(12) y
O12 Ni N31 90.49(14) y
O12 Ni N41 91.58(14) y
O21 Ni O22 88.47(12) y
O21 Ni N31 88.30(14) y
O21 Ni N41 92.00(14) y
O22 Ni N31 89.55(14) y
O22 Ni N41 88.39(13) y
N31 Ni N41 177.91(16) y
C11 O11 Ni 126.3(3) ?
C13 O12 Ni 125.8(3) ?
O11 C11 C12 127.0(4) ?
O11 C11 C15 113.1(4) ?
C12 C11 C15 119.9(4) ?
C11 C12 C13 121.2(4) ?
C11 C12 C14 120.4(4) ?
C13 C12 C14 117.7(4) ?
O12 C13 C12 127.2(4) ?
O12 C13 C111 114.5(4) ?
C12 C13 C111 118.3(4) ?
C117 C14 C12 114.5(4) ?
C117 C14 H14A 108.6 ?
C12 C14 H14A 108.6 ?
C117 C14 H14B 108.6 ?
C12 C14 H14B 108.6 ?
H14A C14 H14B 107.6 ?
C110 C15 C16 118.5(5) ?
C110 C15 C11 118.2(5) ?
C16 C15 C11 123.3(5) ?
C15 C16 C17 120.4(6) ?
C15 C16 H16 119.8 ?
C17 C16 H16 119.8 ?
C18 C17 C16 121.3(6) ?
C18 C17 H17 119.3 ?
C16 C17 H17 119.3 ?
C17 C18 C19 119.1(6) ?
C17 C18 H18 120.5 ?
C19 C18 H18 120.5 ?
C18 C19 C110 119.8(6) ?
C18 C19 H19 120.1 ?
C110 C19 H19 120.1 ?
C15 C110 C19 120.9(5) ?
C15 C110 H110 119.5 ?
C19 C110 H110 119.5 ?
C112 C111 C116 117.5(5) ?
C112 C111 C13 120.1(5) ?
C116 C111 C13 122.2(5) ?
C111 C112 C113 121.1(5) ?
C111 C112 H112 119.5 ?
C113 C112 H112 119.5 ?
C114 C113 C112 120.7(6) ?
C114 C113 H113 119.7 ?
C112 C113 H113 119.7 ?
C115 C114 C113 119.2(6) ?
C115 C114 H114 120.4 ?
C113 C114 H114 120.4 ?
C114 C115 C116 120.3(6) ?
C114 C115 H115 119.9 ?
C116 C115 H115 119.9 ?
C115 C116 C111 121.1(6) ?
C115 C116 H116 119.5 ?
C111 C116 H116 119.5 ?
C127 C117 C123 124.1(6) ?
C127 C117 C118 99.9(6) ?
C123 C117 C122 129.0(6) ?
C118 C117 C122 113.8(5) ?
C127 C117 C14 126.1(6) ?
C123 C117 C14 109.5(5) ?
C118 C117 C14 130.5(6) ?
C122 C117 C14 115.4(5) ?
C119 C118 C117 124.0(6) ?
C119 C118 H118 118.0 ?
C117 C118 H118 118.0 ?
C118 C119 C120 121.5(6) ?
C118 C119 H119 119.2 ?
C120 C119 H119 119.2 ?
C119 C120 C121 117.0(6) ?
C119 C120 H120 121.5 ?
C121 C120 H120 121.5 ?
C122 C121 C120 121.1(6) ?
C122 C121 H121 119.5 ?
C120 C121 H121 119.5 ?
C121 C122 C117 122.2(6) ?
C121 C122 H122 118.9 ?
C117 C122 H122 118.9 ?
C117 C123 C124 116.0(6) ?
C117 C123 H123 122.0 ?
C124 C123 H123 122.0 ?
C125 C124 C123 120.5(6) ?
C125 C124 H124 119.7 ?
C123 C124 H124 119.7 ?
C124 C125 C126 121.2(7) ?
C124 C125 H125 119.4 ?
C126 C125 H125 119.4 ?
C125 C126 C127 118.1(6) ?
C125 C126 H126 121.0 ?
C127 C126 H126 121.0 ?
C117 C127 C126 119.5(7) ?
C117 C127 H127 120.3 ?
C126 C127 H127 120.3 ?
C21 O21 Ni 128.0(3) ?
C23 O22 Ni 126.2(3) ?
O21 C21 C22 126.3(4) ?
O21 C21 C25 112.5(4) ?
C22 C21 C25 121.2(4) ?
C21 C22 C23 121.5(4) ?
C21 C22 C24 119.6(4) ?
C23 C22 C24 118.5(5) ?
O22 C23 C22 126.5(4) ?
O22 C23 C211 113.6(4) ?
C22 C23 C211 119.9(4) ?
C217 C24 C22 114.7(4) ?
C217 C24 H24A 108.6 ?
C22 C24 H24A 108.6 ?
C217 C24 H24B 108.6 ?
C22 C24 H24B 108.6 ?
H24A C24 H24B 107.6 ?
C210 C25 C26 118.4(5) ?
C210 C25 C21 118.9(5) ?
C26 C25 C21 122.2(5) ?
C25 C26 C27 119.9(6) ?
C25 C26 H26 120.1 ?
C27 C26 H26 120.1 ?
C28 C27 C26 120.8(7) ?
C28 C27 H27 119.6 ?
C26 C27 H27 119.6 ?
C29 C28 C27 119.4(7) ?
C29 C28 H28 120.3 ?
C27 C28 H28 120.3 ?
C28 C29 C210 120.6(7) ?
C28 C29 H29 119.7 ?
C210 C29 H29 119.7 ?
C25 C210 C29 120.8(6) ?
C25 C210 H210 119.6 ?
C29 C210 H210 119.6 ?
C212 C211 C216 118.3(5) ?
C212 C211 C23 119.9(5) ?
C216 C211 C23 121.6(5) ?
C211 C212 C213 120.0(5) ?
C211 C212 H212 120.0 ?
C213 C212 H212 120.0 ?
C214 C213 C212 121.7(6) ?
C214 C213 H213 119.2 ?
C212 C213 H213 119.2 ?
C213 C214 C215 119.0(7) ?
C213 C214 H214 120.5 ?
C215 C214 H214 120.5 ?
C214 C215 C216 121.2(6) ?
C214 C215 H215 119.4 ?
C216 C215 H215 119.4 ?
C215 C216 C211 119.8(6) ?
C215 C216 H216 120.1 ?
C211 C216 H216 120.1 ?
C222 C217 C218 115.8(6) ?
C222 C217 C24 122.4(5) ?
C218 C217 C24 121.8(5) ?
C219 C218 C217 123.2(6) ?
C219 C218 H218 118.4 ?
C217 C218 H218 118.4 ?
C220 C219 C218 119.0(6) ?
C220 C219 H219 120.5 ?
C218 C219 H219 120.5 ?
C221 C220 C219 119.2(7) ?
C221 C220 H220 120.4 ?
C219 C220 H220 120.4 ?
C220 C221 C222 121.8(6) ?
C220 C221 H221 119.1 ?
C222 C221 H221 119.1 ?
C217 C222 C221 120.9(6) ?
C217 C222 H222 119.6 ?
C221 C222 H222 119.6 ?
C32 N31 C31 117.0(5) ?
C32 N31 Ni 122.7(4) ?
C31 N31 Ni 119.8(4) ?
N31 C31 C35 123.0(6) ?
N31 C31 H31 118.5 ?
C35 C31 H31 118.5 ?
N31 C32 C33 123.1(6) ?
N31 C32 H32 118.4 ?
C33 C32 H32 118.4 ?
C34 C33 C32 118.9(6) ?
C34 C33 H33 120.5 ?
C32 C33 H33 120.5 ?
C35 C34 C33 118.5(6) ?
C35 C34 H34 120.7 ?
C33 C34 H34 120.7 ?
C34 C35 C31 119.5(6) ?
C34 C35 H35 120.2 ?
C31 C35 H35 120.2 ?
C41 N41 C45 116.8(5) ?
C41 N41 Ni 120.1(4) ?
C45 N41 Ni 123.1(4) ?
N41 C41 C42 124.5(5) ?
N41 C41 H41 117.7 ?
C42 C41 H41 117.7 ?
C43 C42 C41 118.4(5) ?
C43 C42 H42 120.8 ?
C41 C42 H42 120.8 ?
C42 C43 C44 118.6(6) ?
C42 C43 H43 120.7 ?
C44 C43 H43 120.7 ?
C43 C44 C45 119.7(6) ?
C43 C44 H44 120.1 ?
C45 C44 H44 120.1 ?
N41 C45 C44 121.9(5) ?
N41 C45 H45 119.0 ?
C44 C45 H45 119.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni O11 2.033(3) y
Ni O12 2.023(3) y
Ni O21 2.003(3) y
Ni O22 2.021(3) y
Ni N31 2.131(4) y
Ni N41 2.103(4) y
O11 C11 1.264(5) ?
O12 C13 1.262(5) ?
C11 C12 1.412(6) ?
C11 C15 1.508(6) ?
C12 C13 1.423(6) ?
C12 C14 1.541(6) ?
C13 C111 1.514(6) ?
C14 C117 1.508(7) ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 C110 1.361(7) ?
C15 C16 1.368(6) ?
C16 C17 1.379(7) ?
C16 H16 0.9300 ?
C17 C18 1.359(8) ?
C17 H17 0.9300 ?
C18 C19 1.357(8) ?
C18 H18 0.9300 ?
C19 C110 1.403(7) ?
C19 H19 0.9300 ?
C110 H110 0.9300 ?
C111 C112 1.377(6) ?
C111 C116 1.386(7) ?
C112 C113 1.373(7) ?
C112 H112 0.9300 ?
C113 C114 1.370(8) ?
C113 H113 0.9300 ?
C114 C115 1.361(8) ?
C114 H114 0.9300 ?
C115 C116 1.381(7) ?
C115 H115 0.9300 ?
C116 H116 0.9300 ?
C117 C127 1.310(7) ?
C117 C123 1.395(7) ?
C117 C118 1.385(7) ?
C117 C122 1.418(7) ?
C118 C119 1.343(7) ?
C118 H118 0.9300 ?
C119 C120 1.378(7) ?
C119 H119 0.9300 ?
C120 C121 1.385(7) ?
C120 H120 0.9300 ?
C121 C122 1.365(7) ?
C121 H121 0.9300 ?
C122 H122 0.9300 ?
C123 C124 1.376(8) ?
C123 H123 0.9300 ?
C124 C125 1.359(8) ?
C124 H124 0.9300 ?
C125 C126 1.382(8) ?
C125 H125 0.9300 ?
C126 C127 1.382(8) ?
C126 H126 0.9300 ?
C127 H127 0.9300 ?
O21 C21 1.263(5) ?
O22 C23 1.277(5) ?
C21 C22 1.413(6) ?
C21 C25 1.509(6) ?
C22 C23 1.421(6) ?
C22 C24 1.525(6) ?
C23 C211 1.501(6) ?
C24 C217 1.512(7) ?
C24 H24A 0.9700 ?
C24 H24B 0.9700 ?
C25 C210 1.366(7) ?
C25 C26 1.379(7) ?
C26 C27 1.383(7) ?
C26 H26 0.9300 ?
C27 C28 1.363(9) ?
C27 H27 0.9300 ?
C28 C29 1.341(9) ?
C28 H28 0.9300 ?
C29 C210 1.387(7) ?
C29 H29 0.9300 ?
C210 H210 0.9300 ?
C211 C212 1.376(6) ?
C211 C216 1.391(7) ?
C212 C213 1.385(7) ?
C212 H212 0.9300 ?
C213 C214 1.350(8) ?
C213 H213 0.9300 ?
C214 C215 1.352(8) ?
C214 H214 0.9300 ?
C215 C216 1.388(7) ?
C215 H215 0.9300 ?
C216 H216 0.9300 ?
C217 C222 1.358(7) ?
C217 C218 1.374(7) ?
C218 C219 1.375(8) ?
C218 H218 0.9300 ?
C219 C220 1.342(8) ?
C219 H219 0.9300 ?
C220 C221 1.338(8) ?
C220 H220 0.9300 ?
C221 C222 1.376(8) ?
C221 H221 0.9300 ?
C222 H222 0.9300 ?
N31 C32 1.325(6) ?
N31 C31 1.342(6) ?
C31 C35 1.371(7) ?
C31 H31 0.9300 ?
C32 C33 1.381(7) ?
C32 H32 0.9300 ?
C33 C34 1.373(8) ?
C33 H33 0.9300 ?
C34 C35 1.357(7) ?
C34 H34 0.9300 ?
C35 H35 0.9300 ?
N41 C41 1.324(5) ?
N41 C45 1.323(6) ?
C41 C42 1.368(6) ?
C41 H41 0.9300 ?
C42 C43 1.354(7) ?
C42 H42 0.9300 ?
C43 C44 1.358(7) ?
C43 H43 0.9300 ?
C44 C45 1.391(7) ?
C44 H44 0.9300 ?
C45 H45 0.9300 ?
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
_geom_hbond_publ_flag
C34 H34 O12 2 0.93 2.86 3.488(7) 126 yes
C35 H35 O12 2 0.93 2.94 3.524(6) 123 yes
C42 H42 O22 2_645 0.93 3.14 3.652(6) 117 yes
C43 H43 O22 2_645 0.93 2.83 3.500(6) 130 yes
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
O22 Ni O11 C11 -161.8(4)
O12 Ni O11 C11 18.3(4)
N41 Ni O11 C11 109.9(4)
N31 Ni O11 C11 -72.2(4)
O21 Ni O12 C13 157.8(4)
O11 Ni O12 C13 -21.5(4)
N41 Ni O12 C13 -110.2(4)
N31 Ni O12 C13 69.5(4)
Ni O11 C11 C12 -6.9(7)
Ni O11 C11 C15 173.7(3)
O11 C11 C12 C13 -9.9(8)
C15 C11 C12 C13 169.5(4)
O11 C11 C12 C14 160.2(5)
C15 C11 C12 C14 -20.4(7)
Ni O12 C13 C12 13.8(7)
Ni O12 C13 C111 -166.8(3)
C11 C12 C13 O12 6.2(8)
C14 C12 C13 O12 -164.3(4)
C11 C12 C13 C111 -173.2(4)
C14 C12 C13 C111 16.4(6)
C11 C12 C14 C117 -103.7(5)
C13 C12 C14 C117 66.8(6)
O11 C11 C15 C110 -49.9(6)
C12 C11 C15 C110 130.6(5)
O11 C11 C15 C16 128.4(5)
C12 C11 C15 C16 -51.1(7)
C110 C15 C16 C17 -1.5(9)
C11 C15 C16 C17 -179.8(5)
C15 C16 C17 C18 0.3(10)
C16 C17 C18 C19 0.4(11)
C17 C18 C19 C110 0.0(11)
C16 C15 C110 C19 2.0(9)
C11 C15 C110 C19 -179.7(5)
C18 C19 C110 C15 -1.2(10)
O12 C13 C111 C112 63.4(6)
C12 C13 C111 C112 -117.2(5)
O12 C13 C111 C116 -111.8(5)
C12 C13 C111 C116 67.6(6)
C116 C111 C112 C113 -3.2(8)
C13 C111 C112 C113 -178.7(5)
C111 C112 C113 C114 1.7(9)
C112 C113 C114 C115 1.4(10)
C113 C114 C115 C116 -2.9(10)
C114 C115 C116 C111 1.3(9)
C112 C111 C116 C115 1.8(8)
C13 C111 C116 C115 177.1(5)
C12 C14 C117 C127 31.6(10)
C12 C14 C117 C123 -154.2(5)
C12 C14 C117 C118 -123.0(7)
C12 C14 C117 C122 50.6(8)
C127 C117 C118 C119 19.6(10)
C123 C117 C118 C119 -119.9(13)
C122 C117 C118 C119 5.3(11)
C14 C117 C118 C119 178.9(7)
C117 C118 C119 C120 -0.2(13)
C118 C119 C120 C121 -2.6(14)
C119 C120 C121 C122 -0.2(16)
C120 C121 C122 C117 5.7(16)
C127 C117 C122 C121 -54.8(18)
C123 C117 C122 C121 28.0(15)
C118 C117 C122 C121 -8.0(13)
C14 C117 C122 C121 177.4(8)
C127 C117 C123 C124 -4.2(12)
C118 C117 C123 C124 46.4(9)
C122 C117 C123 C124 -27.7(12)
C14 C117 C123 C124 -178.5(7)
C117 C123 C124 C125 -2.7(13)
C123 C124 C125 C126 5.9(18)
C124 C125 C126 C127 -2.5(18)
C123 C117 C127 C126 7.7(16)
C118 C117 C127 C126 -18.3(13)
C122 C117 C127 C126 119(3)
C14 C117 C127 C126 -179.0(8)
C125 C126 C127 C117 -4.2(17)
O22 Ni O21 C21 -11.4(4)
O12 Ni O21 C21 168.5(4)
N41 Ni O21 C21 76.9(4)
N31 Ni O21 C21 -101.0(4)
O21 Ni O22 C23 17.1(4)
O11 Ni O22 C23 -163.6(4)
N41 Ni O22 C23 -74.9(4)
N31 Ni O22 C23 105.4(4)
Ni O21 C21 C22 -0.9(7)
Ni O21 C21 C25 177.5(3)
O21 C21 C22 C23 13.5(8)
C25 C21 C22 C23 -164.7(4)
O21 C21 C22 C24 -159.4(4)
C25 C21 C22 C24 22.4(7)
Ni O22 C23 C22 -11.4(7)
Ni O22 C23 C211 170.2(3)
C21 C22 C23 O22 -6.7(8)
C24 C22 C23 O22 166.2(4)
C21 C22 C23 C211 171.6(4)
C24 C22 C23 C211 -15.5(7)
C21 C22 C24 C217 106.4(5)
C23 C22 C24 C217 -66.7(6)
O21 C21 C25 C210 41.6(6)
C22 C21 C25 C210 -140.0(5)
O21 C21 C25 C26 -129.9(5)
C22 C21 C25 C26 48.5(7)
C210 C25 C26 C27 2.1(8)
C21 C25 C26 C27 173.7(5)
C25 C26 C27 C28 -0.3(10)
C26 C27 C28 C29 -1.7(12)
C27 C28 C29 C210 1.9(12)
C26 C25 C210 C29 -1.9(8)
C21 C25 C210 C29 -173.8(5)
C28 C29 C210 C25 -0.1(10)
O22 C23 C211 C212 -56.5(6)
C22 C23 C211 C212 124.9(5)
O22 C23 C211 C216 118.0(5)
C22 C23 C211 C216 -60.6(7)
C216 C211 C212 C213 1.0(8)
C23 C211 C212 C213 175.6(5)
C211 C212 C213 C214 0.2(9)
C212 C213 C214 C215 -2.6(10)
C213 C214 C215 C216 3.7(11)
C214 C215 C216 C211 -2.5(10)
C212 C211 C216 C215 0.2(8)
C23 C211 C216 C215 -174.4(5)
C22 C24 C217 C222 -30.3(8)
C22 C24 C217 C218 151.3(5)
C222 C217 C218 C219 -2.3(9)
C24 C217 C218 C219 176.2(6)
C217 C218 C219 C220 2.0(11)
C218 C219 C220 C221 -1.9(11)
C219 C220 C221 C222 2.2(12)
C218 C217 C222 C221 2.6(9)
C24 C217 C222 C221 -175.9(6)
C220 C221 C222 C217 -2.7(12)
O21 Ni N31 C32 142.0(4)
O22 Ni N31 C32 53.5(4)
O12 Ni N31 C32 -128.7(4)
O11 Ni N31 C32 -40.7(4)
O21 Ni N31 C31 -28.8(3)
O22 Ni N31 C31 -117.3(3)
O12 Ni N31 C31 60.5(3)
O11 Ni N31 C31 148.5(3)
C32 N31 C31 C35 -0.1(7)
Ni N31 C31 C35 171.2(4)
C31 N31 C32 C33 -0.8(7)
Ni N31 C32 C33 -171.8(4)
N31 C32 C33 C34 1.7(9)
C32 C33 C34 C35 -1.6(9)
C33 C34 C35 C31 0.9(9)
N31 C31 C35 C34 0.0(9)
O21 Ni N41 C41 -145.9(4)
O22 Ni N41 C41 -57.5(4)
O12 Ni N41 C41 124.7(4)
O11 Ni N41 C41 36.7(4)
O21 Ni N41 C45 36.9(4)
O22 Ni N41 C45 125.3(4)
O12 Ni N41 C45 -52.5(4)
O11 Ni N41 C45 -140.5(4)
C45 N41 C41 C42 1.2(7)
Ni N41 C41 C42 -176.1(4)
N41 C41 C42 C43 -0.6(8)
C41 C42 C43 C44 -0.4(8)
C42 C43 C44 C45 0.6(8)
C41 N41 C45 C44 -0.9(7)
Ni N41 C45 C44 176.4(4)
C43 C44 C45 N41 0.0(8)
