#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569852.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_1569852
loop_
_publ_author_name
'Travis, Jamelah Z.'
'LaDuca, Robert L.'
_publ_section_title
;
 Poly[[(μ3-adamantane-1,3-dicarboxylato)aqua[μ-N-(pyridin-3-yl)isonicotinamide]nickel(II)]
 monohydrate], a layered coordination polymer with (4,4) topology
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230758
_journal_paper_doi               10.1107/S2414314623007587
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac
'[Ni (C12 H14 O4) (C11 H9 N3 O) (H2 O)], H2 O'
_chemical_formula_moiety         'C23 H25 N3 Ni O6, H2 O'
_chemical_formula_sum            'C23 H27 N3 Ni O7'
_chemical_formula_weight         516.18
_chemical_name_systematic
'Poly[[(μ₃-adamantane-1,3-dicarboxylato)aqua[μ-N-(pyridin-3-yl)isonicotinamide]nickel(II)] monohydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                113.462(4)
_cell_angle_beta                 109.626(4)
_cell_angle_gamma                96.053(4)
_cell_formula_units_Z            2
_cell_length_a                   10.718(4)
_cell_length_b                   10.933(3)
_cell_length_c                   11.586(3)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.19
_cell_volume                     1127.2(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
COSMO (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
CrystalMakerX (Palmer, 2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12251
_diffrn_reflns_theta_full        25.530
_diffrn_reflns_theta_max         25.530
_diffrn_reflns_theta_min         2.099
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+0.5423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                3363
_reflns_number_total             4169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vm4062.cif
_cod_data_source_block           I
_cod_database_code               1569852
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.743
_shelx_estimated_absorpt_t_max   0.850
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 1.000000 0.000000 0.000000 0.01704(15) Uani d 1 . .
Ni Ni2 0.500000 0.500000 0.500000 0.01567(15) Uani d 1 . .
O O1 0.8747(2) 0.02292(19) 0.0998(2) 0.0207(4) Uani d 1 . .
O O2 0.9879(2) 0.2140(2) 0.3019(2) 0.0278(5) Uani d 1 . .
O O3 0.44548(19) 0.28855(18) 0.3693(2) 0.0194(4) Uani d 1 . .
O O4 0.64885(19) 0.39367(18) 0.54244(19) 0.0185(4) Uani d 1 . .
O O5 1.2822(2) 0.3913(2) -0.0396(2) 0.0257(5) Uani d 1 . .
O O6 0.8399(2) -0.1579(2) -0.1770(2) 0.0323(5) Uani d 1 . .
H H6A 0.7521(16) -0.180(3) -0.228(3) 0.049 Uiso d 1 . .
H H6B 0.880(3) -0.185(4) -0.231(3) 0.049 Uiso d 1 . .
N N1 0.9443(2) 0.1585(2) -0.0536(2) 0.0196(5) Uani d 1 . .
N N2 1.4116(2) 0.4695(2) -0.3776(2) 0.0188(5) Uani d 1 . .
N N3 1.0701(2) 0.3768(2) -0.1866(2) 0.0205(5) Uani d 1 . .
H H3 1.027254 0.396693 -0.253463 0.043(11) Uiso calc 1 . .
C C1 0.8886(3) 0.1069(3) 0.2187(3) 0.0186(6) Uani d 1 . .
C C2 0.7255(3) 0.1976(3) 0.3250(3) 0.0173(6) Uani d 1 . .
H H2A 0.684592 0.228008 0.254351 0.021 Uiso calc 1 . .
H H2B 0.804113 0.275068 0.404075 0.013(7) Uiso calc 1 . .
C C3 0.7765(3) 0.0702(3) 0.2634(3) 0.0180(6) Uani d 1 . .
C C4 0.6536(3) -0.0489(3) 0.1424(3) 0.0214(6) Uani d 1 . .
H H4A 0.611146 -0.021060 0.069887 0.026 Uiso calc 1 . .
H H4B 0.685396 -0.130982 0.101700 0.012(7) Uiso calc 1 . .
C C5 0.8406(3) 0.0254(3) 0.3757(3) 0.0231(7) Uani d 1 . .
H H5A 0.874709 -0.055787 0.337929 0.028 Uiso calc 1 . .
H H5B 0.919763 0.102021 0.455123 0.017(7) Uiso calc 1 . .
C C6 0.5469(3) -0.0859(3) 0.1919(3) 0.0253(7) Uani d 1 . .
H H6 0.467734 -0.164142 0.111628 0.021(8) Uiso calc 1 . .
C C7 0.4942(3) 0.0395(3) 0.2508(3) 0.0218(6) Uani d 1 . .
H H7A 0.423551 0.015057 0.281145 0.026 Uiso calc 1 . .
H H7B 0.451510 0.067798 0.178771 0.011(7) Uiso calc 1 . .
C C8 0.6825(3) 0.1151(3) 0.4850(3) 0.0238(7) Uani d 1 . .
H H8A 0.761453 0.192252 0.564112 0.029 Uiso calc 1 . .
H H8B 0.614538 0.092712 0.519184 0.033(9) Uiso calc 1 . .
C C9 0.7322(3) -0.0122(3) 0.4243(3) 0.0274(7) Uani d 1 . .
H H9 0.774107 -0.041601 0.496624 0.030(9) Uiso calc 1 . .
C C10 0.6096(4) -0.1307(3) 0.3019(4) 0.0316(8) Uani d 1 . .
H H10A 0.640577 -0.213959 0.263009 0.038 Uiso calc 1 . .
H H10B 0.539579 -0.154594 0.333230 0.027(8) Uiso calc 1 . .
C C11 0.6161(3) 0.1596(3) 0.3742(3) 0.0175(6) Uani d 1 . .
C C12 0.5672(3) 0.2864(3) 0.4325(3) 0.0170(6) Uani d 1 . .
C C14 0.8279(3) 0.1933(3) -0.0554(3) 0.0240(7) Uani d 1 . .
H H14 0.770731 0.149260 -0.027780 0.030(9) Uiso calc 1 . .
C C15 1.0241(3) 0.2222(3) -0.0922(3) 0.0204(6) Uani d 1 . .
H H15 1.108039 0.199666 -0.089106 0.039(10) Uiso calc 1 . .
C C16 0.7881(3) 0.2911(3) -0.0962(3) 0.0239(7) Uani d 1 . .
H H16 0.705149 0.313949 -0.095664 0.028(8) Uiso calc 1 . .
C C17 0.9894(3) 0.3197(3) -0.1365(3) 0.0188(6) Uani d 1 . .
C C18 0.8696(3) 0.3553(3) -0.1376(3) 0.0220(6) Uani d 1 . .
H H18 0.843662 0.422547 -0.166249 0.022(8) Uiso calc 1 . .
C C19 1.2793(3) 0.3958(3) -0.4378(3) 0.0204(6) Uani d 1 . .
H H19 1.233694 0.352711 -0.535775 0.002(6) Uiso calc 1 . .
C C20 1.2063(3) 0.3793(3) -0.3659(3) 0.0204(6) Uani d 1 . .
H H20 1.112088 0.327124 -0.413126 0.016(7) Uiso calc 1 . .
C C21 1.2716(3) 0.4397(3) -0.2230(3) 0.0173(6) Uani d 1 . .
C C22 1.4077(3) 0.5186(3) -0.1589(3) 0.0193(6) Uani d 1 . .
H H22 1.455078 0.562638 -0.061051 0.015(7) Uiso calc 1 . .
C C23 1.4739(3) 0.5327(3) -0.2388(3) 0.0211(6) Uani d 1 . .
H H23 1.566465 0.588835 -0.194019 0.034(9) Uiso calc 1 . .
C C24 1.2087(3) 0.4033(3) -0.1390(3) 0.0193(6) Uani d 1 . .
O O1W 0.9387(2) 0.5047(2) -0.3366(3) 0.0396(6) Uani d 1 . .
H H1WA 0.8521(19) 0.483(4) -0.370(4) 0.059 Uiso d 1 . .
H H1WB 0.969(4) 0.590(2) -0.312(4) 0.059 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 0.0000 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O1 2_755 . 180.0 y
O1 Ni1 O6 . 2_755 90.58(8) y
O1 Ni1 O6 . . 89.42(8) y
O1 Ni1 O6 2_755 2_755 89.42(8) y
O1 Ni1 O6 2_755 . 90.58(8) y
O1 Ni1 N1 . . 90.06(8) y
O1 Ni1 N1 . 2_755 89.94(8) y
O1 Ni1 N1 2_755 2_755 90.06(8) y
O1 Ni1 N1 2_755 . 89.94(8) y
O6 Ni1 O6 2_755 . 180.0 y
O6 Ni1 N1 . . 93.49(9) y
O6 Ni1 N1 2_755 . 86.51(9) y
O6 Ni1 N1 2_755 2_755 93.49(9) y
O6 Ni1 N1 . 2_755 86.51(9) y
N1 Ni1 N1 . 2_755 180.0 y
O3 Ni2 O3 2_666 . 180.0 y
O3 Ni2 O4 . 2_666 116.95(7) y
O3 Ni2 O4 . . 63.05(7) y
O3 Ni2 O4 2_666 . 116.95(7) y
O3 Ni2 O4 2_666 2_666 63.05(7) y
O4 Ni2 O4 . 2_666 180.0 y
N2 Ni2 O3 2_765 2_666 92.34(8) y
N2 Ni2 O3 2_765 . 87.67(8) y
N2 Ni2 O3 1_456 . 92.33(8) y
N2 Ni2 O3 1_456 2_666 87.66(8) y
N2 Ni2 O4 1_456 . 94.86(8) y
N2 Ni2 O4 2_765 . 85.14(8) y
N2 Ni2 O4 2_765 2_666 94.86(8) y
N2 Ni2 O4 1_456 2_666 85.14(8) y
N2 Ni2 N2 2_765 1_456 180.0 y
C1 O1 Ni1 . . 133.44(18) ?
C12 O3 Ni2 . . 89.28(15) ?
C12 O4 Ni2 . . 87.83(15) ?
Ni1 O6 H6A . . 143(2) ?
Ni1 O6 H6B . . 101(2) ?
H6A O6 H6B . . 107(3) ?
C14 N1 Ni1 . . 121.94(19) ?
C14 N1 C15 . . 118.1(2) ?
C15 N1 Ni1 . . 119.93(18) ?
C19 N2 Ni2 . 1_654 118.35(19) ?
C19 N2 C23 . . 117.7(2) ?
C23 N2 Ni2 . 1_654 123.49(19) ?
C17 N3 H3 . . 117.7 ?
C24 N3 H3 . . 117.7 ?
C24 N3 C17 . . 124.6(2) ?
O1 C1 C3 . . 116.0(2) ?
O2 C1 O1 . . 124.8(3) ?
O2 C1 C3 . . 119.1(2) ?
H2A C2 H2B . . 108.2 ?
C3 C2 H2A . . 109.7 ?
C3 C2 H2B . . 109.7 ?
C3 C2 C11 . . 109.7(2) ?
C11 C2 H2A . . 109.7 ?
C11 C2 H2B . . 109.7 ?
C1 C3 C2 . . 110.6(2) ?
C1 C3 C5 . . 107.9(2) ?
C2 C3 C5 . . 108.7(2) ?
C4 C3 C1 . . 111.7(2) ?
C4 C3 C2 . . 109.0(2) ?
C4 C3 C5 . . 108.9(2) ?
C3 C4 H4A . . 109.6 ?
C3 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.1 ?
C6 C4 C3 . . 110.1(2) ?
C6 C4 H4A . . 109.6 ?
C6 C4 H4B . . 109.6 ?
C3 C5 H5A . . 109.7 ?
C3 C5 H5B . . 109.7 ?
H5A C5 H5B . . 108.2 ?
C9 C5 C3 . . 109.9(2) ?
C9 C5 H5A . . 109.7 ?
C9 C5 H5B . . 109.7 ?
C4 C6 H6 . . 109.0 ?
C4 C6 C7 . . 109.8(2) ?
C7 C6 H6 . . 109.0 ?
C10 C6 C4 . . 110.4(2) ?
C10 C6 H6 . . 109.0 ?
C10 C6 C7 . . 109.6(3) ?
C6 C7 H7A . . 109.9 ?
C6 C7 H7B . . 109.9 ?
C6 C7 C11 . . 108.9(2) ?
H7A C7 H7B . . 108.3 ?
C11 C7 H7A . . 109.9 ?
C11 C7 H7B . . 109.9 ?
H8A C8 H8B . . 108.2 ?
C9 C8 H8A . . 109.7 ?
C9 C8 H8B . . 109.7 ?
C9 C8 C11 . . 109.9(2) ?
C11 C8 H8A . . 109.7 ?
C11 C8 H8B . . 109.7 ?
C5 C9 H9 . . 109.5 ?
C8 C9 C5 . . 109.1(2) ?
C8 C9 H9 . . 109.5 ?
C10 C9 C5 . . 109.9(3) ?
C10 C9 C8 . . 109.3(3) ?
C10 C9 H9 . . 109.5 ?
C6 C10 C9 . . 109.3(2) ?
C6 C10 H10A . . 109.8 ?
C6 C10 H10B . . 109.8 ?
C9 C10 H10A . . 109.8 ?
C9 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.3 ?
C7 C11 C2 . . 109.4(2) ?
C8 C11 C2 . . 108.7(2) ?
C8 C11 C7 . . 109.7(2) ?
C12 C11 C2 . . 108.2(2) ?
C12 C11 C7 . . 110.0(2) ?
C12 C11 C8 . . 110.8(2) ?
O3 C12 Ni2 . . 59.03(13) ?
O3 C12 C11 . . 120.5(2) ?
O4 C12 Ni2 . . 60.60(13) ?
O4 C12 O3 . . 119.1(2) ?
O4 C12 C11 . . 120.4(2) ?
C11 C12 Ni2 . . 170.38(19) ?
N1 C14 H14 . . 118.9 ?
N1 C14 C16 . . 122.2(3) ?
C16 C14 H14 . . 118.9 ?
N1 C15 H15 . . 118.6 ?
N1 C15 C17 . . 122.8(3) ?
C17 C15 H15 . . 118.6 ?
C14 C16 H16 . . 120.2 ?
C18 C16 C14 . . 119.6(3) ?
C18 C16 H16 . . 120.2 ?
C15 C17 N3 . . 121.4(2) ?
C18 C17 N3 . . 119.7(2) ?
C18 C17 C15 . . 118.8(3) ?
C16 C18 H18 . . 120.8 ?
C17 C18 C16 . . 118.5(3) ?
C17 C18 H18 . . 120.8 ?
N2 C19 H19 . . 118.2 ?
N2 C19 C20 . . 123.5(3) ?
C20 C19 H19 . . 118.2 ?
C19 C20 H20 . . 120.5 ?
C19 C20 C21 . . 119.0(3) ?
C21 C20 H20 . . 120.5 ?
C20 C21 C24 . . 122.1(2) ?
C22 C21 C20 . . 118.1(3) ?
C22 C21 C24 . . 119.0(2) ?
C21 C22 H22 . . 120.3 ?
C23 C22 C21 . . 119.4(3) ?
C23 C22 H22 . . 120.3 ?
N2 C23 C22 . . 122.1(3) ?
N2 C23 H23 . . 118.9 ?
C22 C23 H23 . . 118.9 ?
O5 C24 N3 . . 124.6(3) ?
O5 C24 C21 . . 119.4(3) ?
N3 C24 C21 . . 115.8(2) ?
H1WA O1W H1WB . . 109(3) ?
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 O1 2_755 2.0216(19) y
Ni1 O1 . 2.0216(19) y
Ni1 O6 2_755 2.079(2) y
Ni1 O6 . 2.079(2) y
Ni1 N1 . 2.138(2) y
Ni1 N1 2_755 2.138(2) y
Ni2 O3 . 2.0766(18) y
Ni2 O3 2_666 2.0766(18) y
Ni2 O4 . 2.1113(18) y
Ni2 O4 2_666 2.1113(18) y
Ni2 N2 2_765 2.058(2) y
Ni2 N2 1_456 2.058(2) y
O1 C1 . 1.260(3) ?
O2 C1 . 1.258(3) ?
O3 C12 . 1.272(3) ?
O4 C12 . 1.269(3) ?
O5 C24 . 1.224(3) ?
O6 H6A . 0.871(14) ?
O6 H6B . 0.849(18) ?
N1 C14 . 1.337(4) ?
N1 C15 . 1.340(4) ?
N2 C19 . 1.339(4) ?
N2 C23 . 1.344(4) ?
N3 H3 . 0.8800 ?
N3 C17 . 1.410(3) ?
N3 C24 . 1.351(4) ?
C1 C3 . 1.534(4) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 C3 . 1.542(4) ?
C2 C11 . 1.551(4) ?
C3 C4 . 1.530(4) ?
C3 C5 . 1.544(4) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C4 C6 . 1.526(4) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C9 . 1.536(4) ?
C6 H6 . 1.0000 ?
C6 C7 . 1.531(4) ?
C6 C10 . 1.519(4) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C11 . 1.537(4) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 C9 . 1.531(4) ?
C8 C11 . 1.533(4) ?
C9 H9 . 1.0000 ?
C9 C10 . 1.530(5) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.515(3) ?
C14 H14 . 0.9500 ?
C14 C16 . 1.382(4) ?
C15 H15 . 0.9500 ?
C15 C17 . 1.389(4) ?
C16 H16 . 0.9500 ?
C16 C18 . 1.382(4) ?
C17 C18 . 1.378(4) ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
C19 C20 . 1.366(4) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.386(4) ?
C21 C22 . 1.385(4) ?
C21 C24 . 1.500(4) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.384(4) ?
C23 H23 . 0.9500 ?
O1W H1WA . 0.840(18) ?
O1W H1WB . 0.842(18) ?
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
O6 H6A O3 2_655 0.871(14) 2.041(15) 2.886(3) 163(3) yes
O6 H6B O2 2_755 0.849(18) 1.859(19) 2.684(3) 163(3) yes
N3 H3 O1W . 0.88 1.94 2.769(3) 157.0 yes
O1W H1WA O4 1_554 0.840(18) 2.002(19) 2.831(3) 169(4) yes
O1W H1WB O2 2_765 0.842(18) 2.10(2) 2.921(3) 165(4) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 O1 C1 O2 . . . . 9.4(4) ?
Ni1 O1 C1 C3 . . . . -168.59(17) ?
Ni1 N1 C14 C16 . . . . -176.9(2) ?
Ni1 N1 C15 C17 . . . . 175.9(2) ?
Ni2 O3 C12 O4 . . . . 8.7(2) ?
Ni2 O3 C12 C11 . . . . -168.8(2) ?
Ni2 O4 C12 O3 . . . . -8.5(2) ?
Ni2 O4 C12 C11 . . . . 169.0(2) ?
Ni2 N2 C19 C20 1_654 . . . -173.9(2) ?
Ni2 N2 C23 C22 1_654 . . . 174.8(2) ?
O1 C1 C3 C2 . . . . -132.5(2) ?
O1 C1 C3 C4 . . . . -10.9(3) ?
O1 C1 C3 C5 . . . . 108.7(3) ?
O2 C1 C3 C2 . . . . 49.3(3) ?
O2 C1 C3 C4 . . . . 170.9(2) ?
O2 C1 C3 C5 . . . . -69.5(3) ?
N1 C14 C16 C18 . . . . 0.4(4) ?
N1 C15 C17 N3 . . . . -175.0(2) ?
N1 C15 C17 C18 . . . . 1.7(4) ?
N2 C19 C20 C21 . . . . -0.9(4) ?
N3 C17 C18 C16 . . . . 175.9(3) ?
C1 C3 C4 C6 . . . . 177.9(2) ?
C1 C3 C5 C9 . . . . 179.9(2) ?
C2 C3 C4 C6 . . . . -59.6(3) ?
C2 C3 C5 C9 . . . . 59.9(3) ?
C2 C11 C12 O3 . . . . 110.7(3) ?
C2 C11 C12 O4 . . . . -66.8(3) ?
C3 C2 C11 C7 . . . . -59.5(3) ?
C3 C2 C11 C8 . . . . 60.3(3) ?
C3 C2 C11 C12 . . . . -179.3(2) ?
C3 C4 C6 C7 . . . . 61.0(3) ?
C3 C4 C6 C10 . . . . -60.0(3) ?
C3 C5 C9 C8 . . . . -60.5(3) ?
C3 C5 C9 C10 . . . . 59.4(3) ?
C4 C3 C5 C9 . . . . -58.8(3) ?
C4 C6 C7 C11 . . . . -60.8(3) ?
C4 C6 C10 C9 . . . . 59.5(3) ?
C5 C3 C4 C6 . . . . 58.9(3) ?
C5 C9 C10 C6 . . . . -59.2(3) ?
C6 C7 C11 C2 . . . . 59.9(3) ?
C6 C7 C11 C8 . . . . -59.2(3) ?
C6 C7 C11 C12 . . . . 178.7(2) ?
C7 C6 C10 C9 . . . . -61.6(3) ?
C7 C11 C12 O3 . . . . -8.7(3) ?
C7 C11 C12 O4 . . . . 173.8(2) ?
C8 C9 C10 C6 . . . . 60.4(3) ?
C8 C11 C12 O3 . . . . -130.2(3) ?
C8 C11 C12 O4 . . . . 52.3(3) ?
C9 C8 C11 C2 . . . . -60.7(3) ?
C9 C8 C11 C7 . . . . 58.8(3) ?
C9 C8 C11 C12 . . . . -179.5(2) ?
C10 C6 C7 C11 . . . . 60.8(3) ?
C11 C2 C3 C1 . . . . -178.0(2) ?
C11 C2 C3 C4 . . . . 58.8(3) ?
C11 C2 C3 C5 . . . . -59.7(3) ?
C11 C8 C9 C5 . . . . 61.0(3) ?
C11 C8 C9 C10 . . . . -59.2(3) ?
C14 N1 C15 C17 . . . . -1.5(4) ?
C14 C16 C18 C17 . . . . -0.2(4) ?
C15 N1 C14 C16 . . . . 0.4(4) ?
C15 C17 C18 C16 . . . . -0.8(4) ?
C17 N3 C24 O5 . . . . -6.1(4) ?
C17 N3 C24 C21 . . . . 169.4(2) ?
C19 N2 C23 C22 . . . . 2.8(4) ?
C19 C20 C21 C22 . . . . 2.2(4) ?
C19 C20 C21 C24 . . . . -167.4(2) ?
C20 C21 C22 C23 . . . . -1.0(4) ?
C20 C21 C24 O5 . . . . 140.1(3) ?
C20 C21 C24 N3 . . . . -35.7(4) ?
C21 C22 C23 N2 . . . . -1.6(4) ?
C22 C21 C24 O5 . . . . -29.4(4) ?
C22 C21 C24 N3 . . . . 154.9(2) ?
C23 N2 C19 C20 . . . . -1.6(4) ?
C24 N3 C17 C15 . . . . -34.5(4) ?
C24 N3 C17 C18 . . . . 148.9(3) ?
C24 C21 C22 C23 . . . . 168.9(2) ?
