#------------------------------------------------------------------------------
#$Date: 2020-11-12 07:12:31 +0200 (Thu, 12 Nov 2020) $
#$Revision: 259105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108686.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_2108686
loop_
_publ_author_name
'Zhang, Xiaoyu'
'Yang, Qinglin'
'Yun, Meng'
'Si, Changdai'
'An, Ning'
'Jia, Meimei'
'Liu, Jiacheng'
'Dong, Xiuyan'
_publ_section_title
;
 Seven new metal--organic frameworks assembled from semi-rigid
 polycarboxylate and auxiliary N-donor ligands: syntheses, structures and
 properties
;
_journal_coeditor_code           RM5037SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620012834
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ni2 (C16 H7 O9) (O H) (C10 H8 N2) (H2 O1)]'
_chemical_formula_moiety         'C26 H18 N2 Ni2 O11'
_chemical_formula_sum            'C26 H18 N2 Ni2 O11'
_chemical_formula_weight         651.84
_chemical_name_systematic
Poly[μ-aqua-(μ-4,4'-bipyridine)[μ₅-3-(3-carboxy-5-carboxylatophenoxy)phthalato]-μ₃-hydroxido-dinickel(II)]
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.261(5)
_cell_angle_beta                 106.134(5)
_cell_angle_gamma                97.765(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2229(8)
_cell_length_b                   12.2226(10)
_cell_length_c                   13.0730(11)
_cell_measurement_reflns_used    4552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.23
_cell_measurement_theta_min      4.06
_cell_volume                     1261.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7925
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1006P)²+0.9450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                3421
_reflns_number_total             3886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rm5037sup1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1261.34(18)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               2108686
_publcif_datablock.id            {c43cefde-066a-45d2-aeb9-c37e508688e5}
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.44326(6) 0.11611(5) 0.99496(4) 0.0211(2) Uani 1 1 d . . .
Ni2 Ni 0.51874(6) -0.10978(5) 0.76578(4) 0.0233(2) Uani 1 1 d . . .
C1 C 0.3857(4) 0.3452(3) 0.5192(3) 0.0249(7) Uani 1 1 d . . .
C2 C 0.3843(4) 0.4635(3) 0.5851(3) 0.0259(7) Uani 1 1 d . . .
H2A H 0.3311 0.5055 0.5479 0.031 Uiso 1 1 calc R . .
C3 C 0.4626(4) 0.5205(3) 0.7076(3) 0.0230(7) Uani 1 1 d . . .
C4 C 0.5398(4) 0.4571(3) 0.7629(3) 0.0256(7) Uani 1 1 d . . .
H4 H 0.5889 0.4933 0.8449 0.031 Uiso 1 1 calc R . .
C5 C 0.5432(4) 0.3398(3) 0.6955(3) 0.0239(7) Uani 1 1 d . . .
C6 C 0.4680(4) 0.2835(3) 0.5747(3) 0.0255(7) Uani 1 1 d . . .
H6 H 0.4720 0.2047 0.5303 0.031 Uiso 1 1 calc R . .
C7 C 0.3068(4) 0.2793(3) 0.3875(3) 0.0285(7) Uani 1 1 d . . .
C8 C 0.4723(4) 0.6541(3) 0.7769(3) 0.0242(7) Uani 1 1 d . . .
C9 C 0.7696(4) 0.3075(3) 0.8141(3) 0.0247(7) Uani 1 1 d . . .
C10 C 0.8803(4) 0.3904(3) 0.8078(3) 0.0304(8) Uani 1 1 d . . .
H10 H 0.8511 0.4280 0.7584 0.037 Uiso 1 1 calc R . .
C11 C 1.0362(4) 0.4161(4) 0.8773(3) 0.0334(8) Uani 1 1 d . . .
H11 H 1.1129 0.4702 0.8729 0.040 Uiso 1 1 calc R . .
C12 C 1.0788(4) 0.3621(3) 0.9530(3) 0.0302(8) Uani 1 1 d . . .
H12 H 1.1835 0.3815 0.9999 0.036 Uiso 1 1 calc R . .
C13 C 0.9671(4) 0.2796(3) 0.9595(3) 0.0246(7) Uani 1 1 d . . .
C14 C 0.8092(4) 0.2497(3) 0.8878(3) 0.0223(7) Uani 1 1 d . . .
C15 C 1.0136(4) 0.2221(3) 1.0433(3) 0.0296(8) Uani 1 1 d . . .
C16 C 0.6799(4) 0.1566(3) 0.8818(3) 0.0237(7) Uani 1 1 d . . .
C17 C 0.2938(4) 0.2038(3) 0.8127(3) 0.0296(7) Uani 1 1 d . . .
H17 H 0.3935 0.2567 0.8424 0.036 Uiso 1 1 calc R . .
C18 C 0.1802(4) 0.2057(3) 0.7196(3) 0.0317(8) Uani 1 1 d . . .
H18 H 0.2048 0.2589 0.6877 0.038 Uiso 1 1 calc R . .
C19 C 0.0289(4) 0.1287(3) 0.6726(3) 0.0261(7) Uani 1 1 d . . .
C20 C 0.0012(4) 0.0533(3) 0.7260(3) 0.0313(8) Uani 1 1 d . . .
H20 H -0.0983 0.0014 0.6997 0.038 Uiso 1 1 calc R . .
C21 C 0.1214(4) 0.0550(3) 0.8183(3) 0.0299(8) Uani 1 1 d . . .
H21 H 0.1000 0.0023 0.8514 0.036 Uiso 1 1 calc R . .
C22 C -0.0974(4) 0.1276(3) 0.5719(3) 0.0271(7) Uani 1 1 d . . .
C23 C -0.0833(5) 0.2136(4) 0.5281(4) 0.0502(12) Uani 1 1 d . . .
H23 H 0.0089 0.2764 0.5622 0.060 Uiso 1 1 calc R . .
C24 C -0.2047(5) 0.2068(4) 0.4343(4) 0.0483(11) Uani 1 1 d . . .
H24 H -0.1914 0.2669 0.4079 0.058 Uiso 1 1 calc R . .
C25 C -0.3548(5) 0.0379(4) 0.4224(4) 0.0405(9) Uani 1 1 d . . .
H25 H -0.4483 -0.0239 0.3870 0.049 Uiso 1 1 calc R . .
C26 C -0.2391(5) 0.0399(4) 0.5167(4) 0.0444(10) Uani 1 1 d . . .
H26 H -0.2572 -0.0192 0.5435 0.053 Uiso 1 1 calc R . .
N1 N 0.2663(3) 0.1285(3) 0.8624(2) 0.0241(6) Uani 1 1 d . . .
N2 N -0.3393(3) 0.1199(3) 0.3796(2) 0.0275(6) Uani 1 1 d . . .
O1 O 0.3171(3) 0.1775(2) 0.3313(2) 0.0366(6) Uani 1 1 d . . .
O2 O 0.2273(4) 0.3403(3) 0.3416(2) 0.0473(8) Uani 1 1 d . . .
H2 H 0.1896 0.3024 0.2617 0.057 Uiso 1 1 d R . .
O3 O 0.4375(3) 0.7108(2) 0.7145(2) 0.0363(6) Uani 1 1 d . . .
H3 H 0.4497 0.7954 0.7461 0.044 Uiso 1 1 d R . .
O4 O 0.5200(3) 0.6991(2) 0.88749(19) 0.0279(5) Uani 1 1 d . . .
O5 O 0.6109(3) 0.2686(2) 0.7457(2) 0.0339(6) Uani 1 1 d . . .
O6 O 0.9239(4) 0.1309(3) 1.0330(3) 0.0488(8) Uani 1 1 d . . .
O7 O 1.1500(3) 0.2703(3) 1.1216(2) 0.0394(6) Uani 1 1 d . . .
O8 O 0.6375(3) 0.0538(2) 0.79461(19) 0.0277(5) Uani 1 1 d . . .
O9 O 0.6214(3) 0.1902(2) 0.9601(2) 0.0317(6) Uani 1 1 d . . .
O10 O 0.2902(3) 0.0850(2) 1.08058(19) 0.0240(5) Uani 1 1 d . . .
H10A H 0.2155 0.0218 1.0576 0.029 Uiso 1 1 d R . .
H10B H 0.2461 0.1337 1.1008 0.029 Uiso 1 1 d R . .
O11 O 0.5877(3) 0.0663(2) 1.11352(18) 0.0241(5) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Ni1 O11 98.26(10) . 2_657 ?
O9 Ni1 O11 93.73(10) . . ?
O11 Ni1 O11 79.46(9) 2_657 . ?
O9 Ni1 N1 95.20(11) . . ?
O11 Ni1 N1 90.82(9) 2_657 . ?
O11 Ni1 N1 167.66(11) . . ?
O9 Ni1 O4 82.38(10) . 2_667 ?
O11 Ni1 O4 177.36(8) 2_657 2_667 ?
O11 Ni1 O4 97.95(9) . 2_667 ?
N1 Ni1 O4 91.67(10) . 2_667 ?
O9 Ni1 O10 162.84(10) . . ?
O11 Ni1 O10 96.64(9) 2_657 . ?
O11 Ni1 O10 80.65(9) . . ?
N1 Ni1 O10 93.05(10) . . ?
O4 Ni1 O10 82.36(9) 2_667 . ?
O8 Ni2 O3 164.87(11) . 1_545 ?
O8 Ni2 O11 102.63(10) . 2_657 ?
O3 Ni2 O11 91.89(11) 1_545 2_657 ?
O8 Ni2 N2 91.40(11) . 2_556 ?
O3 Ni2 N2 90.46(11) 1_545 2_556 ?
O11 Ni2 N2 99.14(10) 2_657 2_556 ?
O8 Ni2 O10 84.49(9) . 2_657 ?
O3 Ni2 O10 93.80(9) 1_545 2_657 ?
O11 Ni2 O10 80.74(8) 2_657 2_657 ?
N2 Ni2 O10 175.74(10) 2_556 2_657 ?
O8 Ni2 O1 83.06(10) . 2_656 ?
O3 Ni2 O1 81.81(11) 1_545 2_656 ?
O11 Ni2 O1 162.63(9) 2_657 2_656 ?
N2 Ni2 O1 97.09(10) 2_556 2_656 ?
O10 Ni2 O1 83.53(9) 2_657 2_656 ?
C2 C1 C6 119.9(3) . . ?
C2 C1 C7 123.0(3) . . ?
C6 C1 C7 117.1(3) . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C8 120.8(3) . . ?
C2 C3 C8 119.3(3) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 O5 116.3(3) . . ?
C4 C5 O5 122.4(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O1 C7 O2 124.6(3) . . ?
O1 C7 C1 121.4(3) . . ?
O2 C7 C1 114.0(3) . . ?
O4 C8 O3 126.4(3) . . ?
O4 C8 C3 118.9(3) . . ?
O3 C8 C3 114.6(3) . . ?
C10 C9 O5 124.6(3) . . ?
C10 C9 C14 122.3(3) . . ?
O5 C9 C14 113.0(3) . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 C15 120.7(3) . . ?
C14 C13 C15 119.8(3) . . ?
C9 C14 C13 118.3(3) . . ?
C9 C14 C16 117.2(3) . . ?
C13 C14 C16 124.4(3) . . ?
O6 C15 O7 122.4(3) . . ?
O6 C15 C13 121.1(3) . . ?
O7 C15 C13 116.5(3) . . ?
O9 C16 O8 126.9(3) . . ?
O9 C16 C14 117.5(3) . . ?
O8 C16 C14 115.5(3) . . ?
N1 C17 C18 122.7(3) . . ?
N1 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 116.1(3) . . ?
C20 C19 C22 121.4(3) . . ?
C18 C19 C22 122.5(3) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N1 C21 C20 123.4(3) . . ?
N1 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C26 C22 C23 115.1(3) . . ?
C26 C22 C19 121.4(3) . . ?
C23 C22 C19 123.5(3) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N2 C24 C23 123.9(4) . . ?
N2 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
N2 C25 C26 123.2(4) . . ?
N2 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C22 C26 C25 121.3(4) . . ?
C22 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C21 N1 C17 116.9(3) . . ?
C21 N1 Ni1 120.3(2) . . ?
C17 N1 Ni1 122.6(2) . . ?
C24 N2 C25 116.0(3) . . ?
C24 N2 Ni2 122.8(2) . 2_556 ?
C25 N2 Ni2 121.2(2) . 2_556 ?
C7 O1 Ni2 132.9(3) . 2_656 ?
C7 O2 H2 112.2 . . ?
C8 O3 Ni2 126.3(2) . 1_565 ?
C8 O3 H3 123.6 . . ?
Ni2 O3 H3 17.4 1_565 . ?
C8 O4 Ni1 126.6(2) . 2_667 ?
C9 O5 C5 120.3(3) . . ?
C16 O8 Ni2 131.5(2) . . ?
C16 O9 Ni1 136.5(2) . . ?
Ni1 O10 Ni2 92.45(9) . 2_657 ?
Ni1 O10 H10A 128.8 . . ?
Ni2 O10 H10A 111.9 2_657 . ?
Ni1 O10 H10B 117.5 . . ?
Ni2 O10 H10B 108.1 2_657 . ?
H10A O10 H10B 97.4 . . ?
Ni2 O11 Ni1 119.51(12) 2_657 2_657 ?
Ni2 O11 Ni1 97.19(9) 2_657 . ?
Ni1 O11 Ni1 100.54(9) 2_657 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O9 2.013(3) . ?
Ni1 O11 2.066(2) 2_657 ?
Ni1 O11 2.082(2) . ?
Ni1 N1 2.094(3) . ?
Ni1 O4 2.110(2) 2_667 ?
Ni1 O10 2.109(2) . ?
Ni2 O8 1.987(2) . ?
Ni2 O3 1.995(3) 1_545 ?
Ni2 O11 2.026(2) 2_657 ?
Ni2 N2 2.094(3) 2_556 ?
Ni2 O10 2.159(2) 2_657 ?
Ni2 O1 2.280(3) 2_656 ?
C1 C2 1.379(5) . ?
C1 C6 1.390(5) . ?
C1 C7 1.496(4) . ?
C2 C3 1.395(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(4) . ?
C3 C8 1.513(4) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(5) . ?
C5 O5 1.390(4) . ?
C6 H6 0.9300 . ?
C7 O1 1.215(4) . ?
C7 O2 1.303(4) . ?
C8 O4 1.251(4) . ?
C8 O3 1.262(4) . ?
C9 C10 1.380(5) . ?
C9 O5 1.389(4) . ?
C9 C14 1.396(5) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(5) . ?
C13 C15 1.510(5) . ?
C14 C16 1.496(5) . ?
C15 O6 1.232(5) . ?
C15 O7 1.267(4) . ?
C16 O9 1.246(4) . ?
C16 O8 1.252(4) . ?
C17 N1 1.347(5) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(5) . ?
C19 C22 1.490(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9300 . ?
C21 N1 1.335(5) . ?
C21 H21 0.9300 . ?
C22 C26 1.374(6) . ?
C22 C23 1.382(6) . ?
C23 C24 1.378(6) . ?
C23 H23 0.9300 . ?
C24 N2 1.326(5) . ?
C24 H24 0.9300 . ?
C25 N2 1.331(5) . ?
C25 C26 1.377(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N2 Ni2 2.094(3) 2_556 ?
O1 Ni2 2.280(3) 2_656 ?
O2 H2 0.9026 . ?
O3 Ni2 1.995(3) 1_565 ?
O3 H3 0.9337 . ?
O4 Ni1 2.110(2) 2_667 ?
O10 Ni2 2.159(2) 2_657 ?
O10 H10A 0.8522 . ?
O10 H10B 0.7716 . ?
O11 Ni2 2.026(2) 2_657 ?
O11 Ni1 2.066(2) 2_657 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(5) . . . . ?
C7 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C8 174.4(3) . . . . ?
C2 C3 C4 C5 2.4(5) . . . . ?
C8 C3 C4 C5 -172.9(3) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C3 C4 C5 O5 -176.3(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
O5 C5 C6 C1 174.4(3) . . . . ?
C2 C1 C6 C5 2.0(5) . . . . ?
C7 C1 C6 C5 179.8(3) . . . . ?
C2 C1 C7 O1 176.1(4) . . . . ?
C6 C1 C7 O1 -1.6(5) . . . . ?
C2 C1 C7 O2 -4.6(5) . . . . ?
C6 C1 C7 O2 177.7(3) . . . . ?
C4 C3 C8 O4 -16.0(5) . . . . ?
C2 C3 C8 O4 168.7(3) . . . . ?
C4 C3 C8 O3 160.6(3) . . . . ?
C2 C3 C8 O3 -14.7(5) . . . . ?
O5 C9 C10 C11 -176.7(3) . . . . ?
C14 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C11 C12 C13 C15 -179.2(3) . . . . ?
C10 C9 C14 C13 1.3(5) . . . . ?
O5 C9 C14 C13 178.7(3) . . . . ?
C10 C9 C14 C16 -176.8(3) . . . . ?
O5 C9 C14 C16 0.6(4) . . . . ?
C12 C13 C14 C9 -1.7(5) . . . . ?
C15 C13 C14 C9 178.0(3) . . . . ?
C12 C13 C14 C16 176.2(3) . . . . ?
C15 C13 C14 C16 -4.0(5) . . . . ?
C12 C13 C15 O6 -164.6(4) . . . . ?
C14 C13 C15 O6 15.7(5) . . . . ?
C12 C13 C15 O7 13.5(5) . . . . ?
C14 C13 C15 O7 -166.3(3) . . . . ?
C9 C14 C16 O9 -99.4(3) . . . . ?
C13 C14 C16 O9 82.6(4) . . . . ?
C9 C14 C16 O8 77.7(4) . . . . ?
C13 C14 C16 O8 -100.3(4) . . . . ?
N1 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C17 C18 C19 C22 -179.9(3) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C22 C19 C20 C21 179.1(3) . . . . ?
C19 C20 C21 N1 1.3(6) . . . . ?
C20 C19 C22 C26 -9.7(6) . . . . ?
C18 C19 C22 C26 171.1(4) . . . . ?
C20 C19 C22 C23 169.4(4) . . . . ?
C18 C19 C22 C23 -9.8(6) . . . . ?
C26 C22 C23 C24 -1.1(7) . . . . ?
C19 C22 C23 C24 179.7(4) . . . . ?
C22 C23 C24 N2 -0.8(8) . . . . ?
C23 C22 C26 C25 1.8(7) . . . . ?
C19 C22 C26 C25 -179.0(4) . . . . ?
N2 C25 C26 C22 -0.9(8) . . . . ?
C20 C21 N1 C17 0.0(5) . . . . ?
C20 C21 N1 Ni1 -176.1(3) . . . . ?
C18 C17 N1 C21 -0.9(5) . . . . ?
C18 C17 N1 Ni1 175.1(3) . . . . ?
O9 Ni1 N1 C21 156.9(3) . . . . ?
O11 Ni1 N1 C21 58.6(3) 2_657 . . . ?
O11 Ni1 N1 C21 20.8(6) . . . . ?
O4 Ni1 N1 C21 -120.6(3) 2_667 . . . ?
O10 Ni1 N1 C21 -38.1(3) . . . . ?
O9 Ni1 N1 C17 -18.9(3) . . . . ?
O11 Ni1 N1 C17 -117.3(3) 2_657 . . . ?
O11 Ni1 N1 C17 -155.1(4) . . . . ?
O4 Ni1 N1 C17 63.6(3) 2_667 . . . ?
O10 Ni1 N1 C17 146.0(3) . . . . ?
C23 C24 N2 C25 1.7(7) . . . . ?
C23 C24 N2 Ni2 -178.2(4) . . . 2_556 ?
C26 C25 N2 C24 -0.9(7) . . . . ?
C26 C25 N2 Ni2 179.0(4) . . . 2_556 ?
O2 C7 O1 Ni2 86.4(5) . . . 2_656 ?
C1 C7 O1 Ni2 -94.4(4) . . . 2_656 ?
O4 C8 O3 Ni2 24.7(5) . . . 1_565 ?
C3 C8 O3 Ni2 -151.6(2) . . . 1_565 ?
O3 C8 O4 Ni1 0.2(5) . . . 2_667 ?
C3 C8 O4 Ni1 176.3(2) . . . 2_667 ?
C10 C9 O5 C5 -22.1(5) . . . . ?
C14 C9 O5 C5 160.6(3) . . . . ?
C6 C5 O5 C9 123.5(3) . . . . ?
C4 C5 O5 C9 -61.6(5) . . . . ?
O9 C16 O8 Ni2 -22.0(5) . . . . ?
C14 C16 O8 Ni2 161.2(2) . . . . ?
O3 Ni2 O8 C16 -144.1(3) 1_545 . . . ?
O11 Ni2 O8 C16 19.2(3) 2_657 . . . ?
N2 Ni2 O8 C16 118.9(3) 2_556 . . . ?
O10 Ni2 O8 C16 -60.0(3) 2_657 . . . ?
O1 Ni2 O8 C16 -144.1(3) 2_656 . . . ?
O8 C16 O9 Ni1 -1.3(5) . . . . ?
C14 C16 O9 Ni1 175.4(2) . . . . ?
O11 Ni1 O9 C16 17.4(3) 2_657 . . . ?
O11 Ni1 O9 C16 97.3(3) . . . . ?
N1 Ni1 O9 C16 -74.2(3) . . . . ?
O4 Ni1 O9 C16 -165.2(3) 2_667 . . . ?
O10 Ni1 O9 C16 167.4(3) . . . . ?
O9 Ni1 O10 Ni2 -50.4(3) . . . 2_657 ?
O11 Ni1 O10 Ni2 99.74(8) 2_657 . . 2_657 ?
O11 Ni1 O10 Ni2 21.62(8) . . . 2_657 ?
N1 Ni1 O10 Ni2 -169.07(10) . . . 2_657 ?
O4 Ni1 O10 Ni2 -77.80(9) 2_667 . . 2_657 ?
O9 Ni1 O11 Ni2 140.38(10) . . . 2_657 ?
O11 Ni1 O11 Ni2 -121.90(14) 2_657 . . 2_657 ?
N1 Ni1 O11 Ni2 -83.3(5) . . . 2_657 ?
O4 Ni1 O11 Ni2 57.56(11) 2_667 . . 2_657 ?
O10 Ni1 O11 Ni2 -23.29(9) . . . 2_657 ?
O9 Ni1 O11 Ni1 -97.72(11) . . . 2_657 ?
O11 Ni1 O11 Ni1 0.0 2_657 . . 2_657 ?
N1 Ni1 O11 Ni1 38.6(5) . . . 2_657 ?
O4 Ni1 O11 Ni1 179.46(10) 2_667 . . 2_657 ?
O10 Ni1 O11 Ni1 98.61(10) . . . 2_657 ?

_cod_database_fobs_code 2108686
