#------------------------------------------------------------------------------
#$Date: 2019-11-09 07:53:17 +0200 (Sat, 09 Nov 2019) $
#$Revision: 225415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/31/2243180.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_2243180
loop_
_publ_author_name
'Ajpi, Cesario'
'Suescun, Leopoldo'
'Leiva, Naviana'
'Lundblad, Anders'
'Lindbergh, Göran'
'Cabrera, Saul'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 poly[tris(μ₄-benzene-1,4-dicarboxylato)tetrakis(dimethylformamide)trinickel(II)]:
 a two-dimensional coordination network
;
_journal_coeditor_code           EX2025
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1839
_journal_page_last               1843
_journal_paper_doi               10.1107/S2056989019014658
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ni3 (C8 H4 O4)3 (C3 H7 N O)4]'
_chemical_formula_moiety         '(Ni 2+)3, (C8 H4 O4 2-)3, (C3 H7 N O)4'
_chemical_formula_sum            'C36 H40 N4 Ni3 O16'
_chemical_formula_weight         960.85
_chemical_name_systematic
Poly[tris(μ₄-benzene-1,4-dicarboxylato)tetrakis(dimethylformamide)trinickel(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.230(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0309(16)
_cell_length_b                   9.6335(11)
_cell_length_c                   16.5804(19)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.355
_cell_measurement_theta_min      3.591
_cell_volume                     2116.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury  (Macrae et al., 2008) and VESTA
(Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '/j and /w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.503
_diffrn_reflns_theta_min         3.591
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause, et al., 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0499P)²+0.8233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3539
_reflns_number_total             4170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2025sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243180
_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   0.692
_shelx_estimated_absorpt_t_max   0.840
loop_
_space_group_symop_operation_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_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 0.500000 0.500000 0.500000 0.02455(12) Uani d 1 . .
Ni Ni2 0.67419(2) 0.42716(4) 0.40049(2) 0.03009(11) Uani d 1 . .
O O1A 0.56051(11) 0.52816(17) 0.31290(9) 0.0386(3) Uani d 1 . .
C C1A 0.47483(15) 0.5613(2) 0.31483(12) 0.0318(4) Uani d 1 . .
O O2A 0.44086(11) 0.54372(18) 0.37410(9) 0.0406(4) Uani d 1 . .
C C2A 0.40430(15) 0.6317(2) 0.23606(13) 0.0350(4) Uani d 1 . .
O O3A 0.23759(11) 0.90569(16) -0.03005(9) 0.0380(3) Uani d 1 . .
C C3A 0.43627(17) 0.6769(3) 0.17032(14) 0.0453(6) Uani d 1 . .
H H3A 0.502355 0.659985 0.172565 0.054 Uiso calc 1 . .
O O4A 0.11253(10) 0.85882(16) 0.02142(10) 0.0384(3) Uani d 1 . .
C C3B 0.54232(19) 0.1105(2) 0.55325(15) 0.0435(5) Uani d 1 . .
H H3B 0.570430 0.184531 0.589193 0.052 Uiso calc 1 . .
C C5A 0.27238(15) 0.7701(2) 0.09543(13) 0.0340(4) Uani d 1 . .
C C6A 0.23995(18) 0.7236(3) 0.16061(16) 0.0550(7) Uani d 1 . .
H H6A 0.173356 0.738276 0.157606 0.066 Uiso calc 1 . .
C C7A 0.30498(18) 0.6555(3) 0.23020(16) 0.0568(7) Uani d 1 . .
H H7A 0.281846 0.625248 0.273702 0.068 Uiso calc 1 . .
C C8A 0.20106(15) 0.8513(2) 0.02281(12) 0.0315(4) Uani d 1 . .
C C4A 0.37147(17) 0.7469(3) 0.10111(14) 0.0445(6) Uani d 1 . .
H H4A 0.394827 0.778659 0.058044 0.053 Uiso calc 1 . .
O O1B 0.59907(13) 0.22615(17) 0.36814(10) 0.0447(4) Uani d 1 . .
C C1B 0.57649(15) 0.2365(2) 0.43443(14) 0.0349(4) Uani d 1 . .
O O2B 0.59547(10) 0.35001(14) 0.47735(9) 0.0323(3) Uani d 1 . .
C C2B 0.53512(16) 0.1155(2) 0.46820(15) 0.0364(5) Uani d 1 . .
C C4B 0.50778(19) -0.0046(2) 0.58491(15) 0.0438(5) Uani d 1 . .
H H4B 0.513277 -0.007863 0.642327 0.053 Uiso calc 1 . .
O O1C 0.75142(13) 0.4275(2) 0.31558(11) 0.0528(4) Uani d 1 . .
C C1C 0.7187(2) 0.4691(3) 0.24174(18) 0.0558(6) Uani d 1 . .
H H1C 0.664285 0.529957 0.228484 0.067 Uiso calc 1 . .
N N1C 0.75234(19) 0.4370(3) 0.18062(15) 0.0567(6) Uani d 1 . .
C C2C 0.7109(3) 0.4958(5) 0.0954(2) 0.0936(12) Uani d 1 . .
H H2CA 0.682464 0.422950 0.055091 0.140 Uiso calc 1 . .
H H2CB 0.763583 0.541335 0.080424 0.140 Uiso calc 1 . .
H H2CC 0.659234 0.561783 0.094316 0.140 Uiso calc 1 . .
C C3C 0.8336(4) 0.3417(6) 0.1934(3) 0.1189(17) Uani d 1 . .
H H3CA 0.880182 0.351911 0.250325 0.178 Uiso calc 1 . .
H H3CB 0.867587 0.360371 0.152930 0.178 Uiso calc 1 . .
H H3CC 0.807666 0.248664 0.185574 0.178 Uiso calc 1 . .
O O1D 0.8014(9) 0.3151(12) 0.4826(6) 0.0530(6) Uani d 0.502(2) A 1
C C1D 0.8794(4) 0.3625(6) 0.5229(3) 0.0571(10) Uani d 0.502(2) A 1
H H1D 0.897601 0.443924 0.501510 0.069 Uiso calc 0.502(2) A 1
N N1D 0.9445(4) 0.3160(7) 0.5941(3) 0.0713(9) Uani d 0.502(2) A 1
C C2D 1.0427(5) 0.3755(9) 0.6322(5) 0.101(2) Uani d 0.502(2) A 1
H H2DA 1.040810 0.440932 0.675326 0.151 Uiso calc 0.502(2) A 1
H H2DB 1.062711 0.422124 0.589159 0.151 Uiso calc 0.502(2) A 1
H H2DC 1.090317 0.303414 0.657648 0.151 Uiso calc 0.502(2) A 1
C C3D 0.9207(6) 0.1915(9) 0.6338(5) 0.109(2) Uani d 0.502(2) A 1
H H3DA 0.892358 0.122527 0.590807 0.164 Uiso calc 0.502(2) A 1
H H3DB 0.872814 0.214163 0.661918 0.164 Uiso calc 0.502(2) A 1
H H3DC 0.981193 0.155916 0.674938 0.164 Uiso calc 0.502(2) A 1
O O1AD 0.7959(15) 0.317(4) 0.4743(6) 0.0530(6) Uani d 0.285(3) A 2
C C1AD 0.8215(6) 0.3181(12) 0.5491(5) 0.0587(12) Uani d 0.285(3) A 2
H H1AD 0.774908 0.353722 0.572603 0.070 Uiso calc 0.285(3) A 2
N N1AD 0.9073(5) 0.2759(10) 0.6039(4) 0.0713(9) Uani d 0.285(3) A 2
C C2AD 0.9272(8) 0.2782(15) 0.6944(4) 0.085(3) Uani d 0.285(3) A 2
H H2DD 0.920908 0.371541 0.712322 0.127 Uiso calc 0.285(3) A 2
H H2DE 0.994468 0.245201 0.722992 0.127 Uiso calc 0.285(3) A 2
H H2DF 0.879667 0.219575 0.708430 0.127 Uiso calc 0.285(3) A 2
C C3AD 0.9776(7) 0.1978(14) 0.5730(6) 0.090(3) Uani d 0.285(3) A 2
H H3DD 0.941746 0.125546 0.535186 0.135 Uiso calc 0.285(3) A 2
H H3DE 1.029120 0.157344 0.620566 0.135 Uiso calc 0.285(3) A 2
H H3DF 1.008036 0.259050 0.542830 0.135 Uiso calc 0.285(3) A 2
O O1BD 0.7929(14) 0.315(4) 0.4838(9) 0.0530(6) Uani d 0.213(3) A 3
C C1BD 0.8318(6) 0.3434(18) 0.5559(6) 0.0600(13) Uani d 0.213(3) A 3
H H1BD 0.792321 0.392423 0.581459 0.072 Uiso calc 0.213(3) A 3
N N1BD 0.9240(5) 0.3147(15) 0.6053(5) 0.0713(9) Uani d 0.213(3) A 3
C C2BD 0.9529(10) 0.343(2) 0.6968(5) 0.087(3) Uani d 0.213(3) A 3
H H2DG 1.025064 0.340840 0.721607 0.131 Uiso calc 0.213(3) A 3
H H2DH 0.924006 0.273742 0.723433 0.131 Uiso calc 0.213(3) A 3
H H2DI 0.928462 0.432967 0.705483 0.131 Uiso calc 0.213(3) A 3
C C3BD 1.0039(7) 0.2844(19) 0.5720(7) 0.081(3) Uani d 0.213(3) A 3
H H3DG 0.976030 0.268049 0.511667 0.122 Uiso calc 0.213(3) A 3
H H3DH 1.039618 0.203269 0.599686 0.122 Uiso calc 0.213(3) A 3
H H3DI 1.049555 0.361718 0.582424 0.122 Uiso calc 0.213(3) A 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2A Ni1 O2A 3_666 . 180.0
O2A Ni1 O4A 3_666 4_676 85.85(7)
O2A Ni1 O4A . 4_676 94.15(7)
O2A Ni1 O4A 3_666 2_545 94.15(7)
O2A Ni1 O4A . 2_545 85.85(7)
O4A Ni1 O4A 4_676 2_545 180.00(12)
O2A Ni1 O2B 3_666 3_666 91.60(6)
O2A Ni1 O2B . 3_666 88.40(6)
O4A Ni1 O2B 4_676 3_666 90.75(6)
O4A Ni1 O2B 2_545 3_666 89.25(6)
O2A Ni1 O2B 3_666 . 88.40(6)
O2A Ni1 O2B . . 91.60(6)
O4A Ni1 O2B 4_676 . 89.25(6)
O4A Ni1 O2B 2_545 . 90.75(6)
O2B Ni1 O2B 3_666 . 180.00(5)
O3A Ni2 O1A 4_676 . 97.00(7)
O3A Ni2 O1C 4_676 . 99.13(7)
O1A Ni2 O1C . . 88.63(7)
O3A Ni2 O1AD 4_676 . 87.1(9)
O1A Ni2 O1AD . . 171.6(5)
O1C Ni2 O1AD . . 83.4(7)
O3A Ni2 O2B 4_676 . 99.18(6)
O1A Ni2 O2B . . 99.20(6)
O1C Ni2 O2B . . 159.02(7)
O1AD Ni2 O2B . . 87.4(9)
O3A Ni2 O1BD 4_676 . 85.9(9)
O1A Ni2 O1BD . . 176.0(6)
O1C Ni2 O1BD . . 88.2(7)
O2B Ni2 O1BD . . 83.0(9)
O3A Ni2 O1D 4_676 . 85.5(3)
O1A Ni2 O1D . . 173.8(4)
O1C Ni2 O1D . . 85.3(5)
O2B Ni2 O1D . . 86.0(5)
O3A Ni2 O1B 4_676 . 159.66(6)
O1A Ni2 O1B . . 92.73(7)
O1C Ni2 O1B . . 98.91(7)
O1AD Ni2 O1B . . 85.7(10)
O2B Ni2 O1B . . 61.52(6)
O1BD Ni2 O1B . . 85.4(10)
O1D Ni2 O1B . . 86.7(4)
O3A Ni2 C1B 4_676 . 129.86(7)
O1A Ni2 C1B . . 99.00(7)
O1C Ni2 C1B . . 128.35(8)
O1AD Ni2 C1B . . 83.8(11)
O2B Ni2 C1B . . 31.38(6)
O1BD Ni2 C1B . . 81.1(11)
O1D Ni2 C1B . . 83.6(5)
O1B Ni2 C1B . . 30.28(7)
C1A O1A Ni2 . . 129.89(14)
O2A C1A O1A . . 127.48(18)
O2A C1A C2A . . 115.67(18)
O1A C1A C2A . . 116.84(18)
C1A O2A Ni1 . . 135.62(14)
C3A C2A C7A . . 118.32(19)
C3A C2A C1A . . 122.19(19)
C7A C2A C1A . . 119.46(19)
C8A O3A Ni2 . 4_575 121.68(13)
C2A C3A C4A . . 120.9(2)
C2A C3A H3A . . 119.5
C4A C3A H3A . . 119.5
C8A O4A Ni1 . 2 139.74(14)
C4B C3B C2B . . 120.0(2)
C4B C3B H3B . . 120.0
C2B C3B H3B . . 120.0
C6A C5A C4A . . 118.62(19)
C6A C5A C8A . . 119.45(19)
C4A C5A C8A . . 121.84(19)
C5A C6A C7A . . 120.8(2)
C5A C6A H6A . . 119.6
C7A C6A H6A . . 119.6
C6A C7A C2A . . 120.8(2)
C6A C7A H7A . . 119.6
C2A C7A H7A . . 119.6
O4A C8A O3A . . 126.59(18)
O4A C8A C5A . . 116.37(18)
O3A C8A C5A . . 117.04(18)
C5A C4A C3A . . 120.5(2)
C5A C4A H4A . . 119.7
C3A C4A H4A . . 119.7
C1B O1B Ni2 . . 87.41(13)
O1B C1B O2B . . 119.4(2)
O1B C1B C2B . . 120.87(19)
O2B C1B C2B . . 119.55(19)
O1B C1B Ni2 . . 62.32(12)
O2B C1B Ni2 . . 57.48(10)
C2B C1B Ni2 . . 169.32(15)
C1B O2B Ni2 . . 91.14(13)
C1B O2B Ni1 . . 131.39(13)
Ni2 O2B Ni1 . . 111.40(6)
C3B C2B C4B . 3_656 119.4(2)
C3B C2B C1B . . 120.3(2)
C4B C2B C1B 3_656 . 120.3(2)
C3B C4B C2B . 3_656 120.6(2)
C3B C4B H4B . . 119.7
C2B C4B H4B 3_656 . 119.7
C1C O1C Ni2 . . 125.55(17)
O1C C1C N1C . . 126.5(3)
O1C C1C H1C . . 116.8
N1C C1C H1C . . 116.8
C1C N1C C3C . . 121.3(3)
C1C N1C C2C . . 122.6(3)
C3C N1C C2C . . 116.1(3)
N1C C2C H2CA . . 109.5
N1C C2C H2CB . . 109.5
H2CA C2C H2CB . . 109.5
N1C C2C H2CC . . 109.5
H2CA C2C H2CC . . 109.5
H2CB C2C H2CC . . 109.5
N1C C3C H3CA . . 109.5
N1C C3C H3CB . . 109.5
H3CA C3C H3CB . . 109.5
N1C C3C H3CC . . 109.5
H3CA C3C H3CC . . 109.5
H3CB C3C H3CC . . 109.5
C1D O1D Ni2 . . 126.2(8)
O1D C1D N1D . . 128.5(7)
O1D C1D H1D . . 115.7
N1D C1D H1D . . 115.7
C1D N1D C2D . . 123.0(5)
C1D N1D C3D . . 119.5(5)
C2D N1D C3D . . 117.4(4)
N1D C2D H2DA . . 109.5
N1D C2D H2DB . . 109.5
H2DA C2D H2DB . . 109.5
N1D C2D H2DC . . 109.5
H2DA C2D H2DC . . 109.5
H2DB C2D H2DC . . 109.5
N1D C3D H3DA . . 109.5
N1D C3D H3DB . . 109.5
H3DA C3D H3DB . . 109.5
N1D C3D H3DC . . 109.5
H3DA C3D H3DC . . 109.5
H3DB C3D H3DC . . 109.5
C1AD O1AD Ni2 . . 122.2(11)
O1AD C1AD N1AD . . 128.4(7)
O1AD C1AD H1AD . . 115.8
N1AD C1AD H1AD . . 115.8
C1AD N1AD C2AD . . 122.6(5)
C1AD N1AD C3AD . . 119.2(5)
C2AD N1AD C3AD . . 117.0(4)
N1AD C2AD H2DD . . 109.5
N1AD C2AD H2DE . . 109.5
H2DD C2AD H2DE . . 109.5
N1AD C2AD H2DF . . 109.5
H2DD C2AD H2DF . . 109.5
H2DE C2AD H2DF . . 109.5
N1AD C3AD H3DD . . 109.5
N1AD C3AD H3DE . . 109.5
H3DD C3AD H3DE . . 109.5
N1AD C3AD H3DF . . 109.5
H3DD C3AD H3DF . . 109.5
H3DE C3AD H3DF . . 109.5
C1BD O1BD Ni2 . . 124.0(19)
O1BD C1BD N1BD . . 128.4(7)
O1BD C1BD H1BD . . 115.8
N1BD C1BD H1BD . . 115.8
C1BD N1BD C3BD . . 122.5(5)
C1BD N1BD C2BD . . 119.2(5)
C3BD N1BD C2BD . . 117.0(4)
N1BD C2BD H2DG . . 109.5
N1BD C2BD H2DH . . 109.5
H2DG C2BD H2DH . . 109.5
N1BD C2BD H2DI . . 109.5
H2DG C2BD H2DI . . 109.5
H2DH C2BD H2DI . . 109.5
N1BD C3BD H3DG . . 109.5
N1BD C3BD H3DH . . 109.5
H3DG C3BD H3DH . . 109.5
N1BD C3BD H3DI . . 109.5
H3DG C3BD H3DI . . 109.5
H3DH C3BD H3DI . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O2A 3_666 2.0205(14)
Ni1 O2A . 2.0206(14)
Ni1 O4A 4_676 2.0246(14)
Ni1 O4A 2_545 2.0246(14)
Ni1 O2B 3_666 2.0868(14)
Ni1 O2B . 2.0868(14)
Ni2 O3A 4_676 2.0090(15)
Ni2 O1A . 2.0184(15)
Ni2 O1C . 2.0399(17)
Ni2 O1AD . 2.042(12)
Ni2 O2B . 2.0791(15)
Ni2 O1BD . 2.081(19)
Ni2 O1D . 2.146(6)
Ni2 O1B . 2.1853(16)
Ni2 C1B . 2.465(2)
O1A C1A . 1.255(3)
C1A O2A . 1.237(3)
C1A C2A . 1.514(3)
C2A C3A . 1.379(3)
C2A C7A . 1.384(3)
O3A C8A . 1.266(3)
C3A C4A . 1.383(3)
C3A H3A . 0.9300
O4A C8A . 1.237(2)
C3B C4B . 1.381(3)
C3B C2B . 1.381(3)
C3B H3B . 0.9300
C5A C6A . 1.378(3)
C5A C4A . 1.380(3)
C5A C8A . 1.506(3)
C6A C7A . 1.379(3)
C6A H6A . 0.9300
C7A H7A . 0.9300
C4A H4A . 0.9300
O1B C1B . 1.244(3)
C1B O2B . 1.284(3)
C1B C2B . 1.491(3)
C2B C4B 3_656 1.389(3)
C4B H4B . 0.9300
O1C C1C . 1.225(3)
C1C N1C . 1.288(4)
C1C H1C . 0.9300
N1C C3C . 1.424(5)
N1C C2C . 1.454(4)
C2C H2CA . 0.9600
C2C H2CB . 0.9600
C2C H2CC . 0.9600
C3C H3CA . 0.9600
C3C H3CB . 0.9600
C3C H3CC . 0.9600
O1D C1D . 1.171(10)
C1D N1D . 1.311(4)
C1D H1D . 0.9300
N1D C2D . 1.432(7)
N1D C3D . 1.460(8)
C2D H2DA . 0.9600
C2D H2DB . 0.9600
C2D H2DC . 0.9600
C3D H3DA . 0.9600
C3D H3DB . 0.9600
C3D H3DC . 0.9600
O1AD C1AD . 1.171(10)
C1AD N1AD . 1.312(4)
C1AD H1AD . 0.9300
N1AD C2AD . 1.433(7)
N1AD C3AD . 1.461(8)
C2AD H2DD . 0.9600
C2AD H2DE . 0.9600
C2AD H2DF . 0.9600
C3AD H3DD . 0.9600
C3AD H3DE . 0.9600
C3AD H3DF . 0.9600
O1BD C1BD . 1.171(10)
C1BD N1BD . 1.312(4)
C1BD H1BD . 0.9300
N1BD C3BD . 1.433(7)
N1BD C2BD . 1.461(8)
C2BD H2DG . 0.9600
C2BD H2DH . 0.9600
C2BD H2DI . 0.9600
C3BD H3DG . 0.9600
C3BD H3DH . 0.9600
C3BD H3DI . 0.9600
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
C1C H1C O1A . 0.93 2.33 2.893(3) 118.8 yes
C2C H2CB O1B 2_655 0.96 2.56 3.367(5) 142.5 yes
C1AD H1AD O2B . 0.93 2.49 3.013(7) 115.5 yes
C2AD H2DE O1B 4_666 0.96 2.39 3.089(8) 129.6 yes
C2BD H2DG O1B 4_666 0.96 2.39 2.981(10) 119.0 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_4
_geom_torsion
Ni2 O1A C1A O2A . . 3.0(3)
Ni2 O1A C1A C2A . . -177.23(14)
O1A C1A O2A Ni1 . . 16.3(4)
C2A C1A O2A Ni1 . . -163.41(16)
O2A C1A C2A C3A . . 170.1(2)
O1A C1A C2A C3A . . -9.7(3)
O2A C1A C2A C7A . . -8.0(3)
O1A C1A C2A C7A . . 172.2(2)
C7A C2A C3A C4A . . 1.4(4)
C1A C2A C3A C4A . . -176.8(2)
C4A C5A C6A C7A . . 0.1(4)
C8A C5A C6A C7A . . -176.5(3)
C5A C6A C7A C2A . . -0.3(5)
C3A C2A C7A C6A . . -0.4(5)
C1A C2A C7A C6A . . 177.8(3)
Ni1 O4A C8A O3A 2 . -42.2(4)
Ni1 O4A C8A C5A 2 . 137.12(18)
Ni2 O3A C8A O4A 4_575 . 24.2(3)
Ni2 O3A C8A C5A 4_575 . -155.13(14)
C6A C5A C8A O4A . . -7.5(3)
C4A C5A C8A O4A . . 175.9(2)
C6A C5A C8A O3A . . 171.9(2)
C4A C5A C8A O3A . . -4.7(3)
C6A C5A C4A C3A . . 0.8(4)
C8A C5A C4A C3A . . 177.4(2)
C2A C3A C4A C5A . . -1.6(4)
Ni2 O1B C1B O2B . . 6.94(19)
Ni2 O1B C1B C2B . . -168.31(18)
O1B C1B O2B Ni2 . . -7.3(2)
C2B C1B O2B Ni2 . . 168.02(17)
O1B C1B O2B Ni1 . . 113.0(2)
C2B C1B O2B Ni1 . . -71.7(2)
Ni2 C1B O2B Ni1 . . 120.27(16)
C4B C3B C2B C4B . 3_656 0.5(4)
C4B C3B C2B C1B . . -177.2(2)
O1B C1B C2B C3B . . 157.8(2)
O2B C1B C2B C3B . . -17.4(3)
Ni2 C1B C2B C3B . . 53.4(9)
O1B C1B C2B C4B . 3_656 -19.9(3)
O2B C1B C2B C4B . 3_656 164.9(2)
Ni2 C1B C2B C4B . 3_656 -124.3(8)
C2B C3B C4B C2B . 3_656 -0.5(4)
Ni2 O1C C1C N1C . . -159.3(2)
O1C C1C N1C C3C . . 1.8(6)
O1C C1C N1C C2C . . -177.7(3)
Ni2 O1D C1D N1D . . 153.1(8)
O1D C1D N1D C2D . . 172.9(11)
O1D C1D N1D C3D . . -2.2(15)
Ni2 O1AD C1AD N1AD . . -165.3(13)
O1AD C1AD N1AD C2AD . . -177(3)
O1AD C1AD N1AD C3AD . . -10(3)
Ni2 O1BD C1BD N1BD . . -154.2(15)
O1BD C1BD N1BD C3BD . . 22(3)
O1BD C1BD N1BD C2BD . . -172(3)

_cod_database_fobs_code 2243180
