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#$Date: 2025-10-06 11:01:13 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575242.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575242
loop_
_publ_author_name
'Tai, Hongbo'
'Zhang, Xuan'
'Rong, Yang'
'Liu, Zhiliang'
_publ_section_title
;
 Rational crystal engineering of conductive metal-organic frameworks for
 promising electrochemical energy storage.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15438
_journal_page_last               15445
_journal_paper_doi               10.1039/d5sc02794b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C28 H18 N4 Ni O6, 1[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C31 H27 N5 Ni O8'
_chemical_formula_weight         656.28
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-13 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                104.991(6)
_cell_angle_beta                 109.272(6)
_cell_angle_gamma                94.427(6)
_cell_formula_units_Z            2
_cell_length_a                   10.100(2)
_cell_length_b                   13.535(3)
_cell_length_c                   14.671(3)
_cell_measurement_reflns_used    8150
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      51.511
_cell_measurement_theta_min      4.625
_cell_volume                     1799.5(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15783
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        51.633
_diffrn_reflns_theta_max         51.633
_diffrn_reflns_theta_min         4.625
_diffrn_source_current           2.86
_diffrn_source_power             0.19985679999999997
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.6959.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0556
_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)+(0.1005P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4489
_reflns_number_total             5923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02794b2.cif
_cod_data_source_block           2_sq
_cod_depositor_comments
'Adding full bibliography for 1575241--1575242.cif.'
_cod_original_cell_volume        1799.3(6)
_cod_database_code               1575242
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C4(H4), C5(H5A), C6(H6), C7(H7), C9(H9), C10(H10),
 C11(H11), C12(H12), C15(H15), C18(H18), C20(H20), C24(H24), C27(H27), C28(H28)
1.b Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.83588(4) 0.14649(3) 0.15027(3) 0.04204(19) Uani 1 1 d . . . . .
O1 O 0.6880(2) 0.14874(19) 0.21619(16) 0.0495(6) Uani 1 1 d . . . . .
O2 O 0.5011(3) 0.1861(3) 0.1076(2) 0.0973(12) Uani 1 1 d . . . . .
O3 O 0.0399(2) 0.15547(18) 0.13880(16) 0.0456(6) Uani 1 1 d . . . . .
O4 O 0.0222(2) 0.18172(18) 0.28784(16) 0.0465(6) Uani 1 1 d . . . . .
O5 O 0.5380(3) 0.1716(3) 0.9496(2) 0.0866(10) Uani 1 1 d . . . . .
H5 H 0.540828 0.171266 1.007419 0.130 Uiso 1 1 calc R U . . .
O6 O 0.7372(3) 0.10659(19) 0.99524(17) 0.0534(6) Uani 1 1 d . . . . .
N3 N 0.6459(3) 0.1138(3) 0.5485(2) 0.0560(8) Uani 1 1 d . . . . .
H3 H 0.702428 0.095965 0.514787 0.067 Uiso 1 1 calc R U . . .
N4 N 0.4613(3) 0.1683(3) 0.5830(2) 0.0594(8) Uani 1 1 d . . . . .
N1 N 0.8482(3) 0.3029(2) 0.1626(2) 0.0498(7) Uani 1 1 d . . . . .
N2 N 0.8316(3) 0.9906(2) 0.13905(19) 0.0429(6) Uani 1 1 d . . . . .
C1 C 0.8264(5) 0.3701(3) 0.2385(3) 0.0707(12) Uani 1 1 d . . . . .
H1 H 0.807161 0.344347 0.288118 0.085 Uiso 1 1 calc R U . . .
C2 C 0.8301(7) 0.4746(4) 0.2490(4) 0.0951(17) Uani 1 1 d . . . . .
H2 H 0.812525 0.518649 0.304145 0.114 Uiso 1 1 calc R U . . .
C3 C 0.8594(6) 0.5149(4) 0.1795(4) 0.0845(14) Uani 1 1 d . . . . .
C4 C 0.8845(6) 0.4449(4) 0.1001(4) 0.0835(14) Uani 1 1 d . . . . .
H4 H 0.905265 0.468621 0.049932 0.100 Uiso 1 1 calc R U . . .
C5 C 0.8788(5) 0.3415(3) 0.0957(3) 0.0649(11) Uani 1 1 d . . . . .
H5A H 0.897591 0.295565 0.042211 0.078 Uiso 1 1 calc R U . . .
C6 C 0.8601(7) 0.6270(4) 0.1914(4) 0.106(2) Uani 1 1 d . . . . .
H6 H 0.858028 0.669273 0.253455 0.127 Uiso 1 1 calc R U . . .
C7 C 0.8634(5) 0.6720(4) 0.1242(4) 0.0782(13) Uani 1 1 d . . . . .
H7 H 0.875263 0.630893 0.065192 0.094 Uiso 1 1 calc R U . . .
C8 C 0.8501(4) 0.7840(3) 0.1309(3) 0.0591(10) Uani 1 1 d . . . . .
C9 C 0.8638(4) 0.8223(3) 0.0558(3) 0.0567(10) Uani 1 1 d . . . . .
H9 H 0.880190 0.778658 -0.000062 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8534(4) 0.9245(3) 0.0621(3) 0.0506(9) Uani 1 1 d . . . . .
H10 H 0.862315 0.949482 0.009176 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8265(4) 0.8510(3) 0.2109(3) 0.0577(10) Uani 1 1 d . . . . .
H11 H 0.817033 0.827280 0.264321 0.069 Uiso 1 1 calc R U . . .
C12 C 0.8169(4) 0.9523(3) 0.2120(3) 0.0515(9) Uani 1 1 d . . . . .
H12 H 0.799128 0.997168 0.266652 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5633(4) 0.1652(3) 0.1872(3) 0.0544(9) Uani 1 1 d . . . . .
C14 C 0.4796(4) 0.1660(3) 0.2547(2) 0.0489(9) Uani 1 1 d . . . . .
C15 C 0.3369(4) 0.1745(3) 0.2191(2) 0.0478(8) Uani 1 1 d . . . . .
H15 H 0.294657 0.180011 0.152796 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2554(3) 0.1752(3) 0.2782(2) 0.0447(8) Uani 1 1 d . . . . .
C17 C 0.0978(4) 0.1723(3) 0.2329(2) 0.0437(8) Uani 1 1 d . . . . .
C18 C 0.3181(4) 0.1686(3) 0.3760(2) 0.0488(9) Uani 1 1 d . . . . .
H18 H 0.262798 0.170274 0.417562 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4611(4) 0.1597(3) 0.4134(2) 0.0516(9) Uani 1 1 d . . . . .
C20 C 0.5413(4) 0.1564(3) 0.3513(2) 0.0517(9) Uani 1 1 d . . . . .
H20 H 0.637908 0.147700 0.375056 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5226(4) 0.1474(3) 0.5147(2) 0.0508(9) Uani 1 1 d . . . . .
C22 C 0.6431(4) 0.1335(3) 0.9326(3) 0.0537(9) Uani 1 1 d . . . . .
C23 C 0.6476(4) 0.1256(3) 0.8304(2) 0.0513(9) Uani 1 1 d . . . . .
C24 C 0.5384(4) 0.1518(3) 0.7599(3) 0.0574(10) Uani 1 1 d . . . . .
H24 H 0.458253 0.173202 0.774376 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5504(4) 0.1457(3) 0.6674(3) 0.0541(9) Uani 1 1 d . . . . .
C26 C 0.6671(4) 0.1124(3) 0.6458(2) 0.0517(9) Uani 1 1 d . . . . .
C27 C 0.7769(4) 0.0855(3) 0.7171(3) 0.0571(10) Uani 1 1 d . . . . .
H27 H 0.857163 0.063990 0.702844 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7641(4) 0.0913(3) 0.8088(3) 0.0535(9) Uani 1 1 d . . . . .
H28 H 0.835701 0.071732 0.858221 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
O1 Ni1 O3 158.48(9) . 1_655 ?
O1 Ni1 O4 96.99(9) . 1_655 ?
O1 Ni1 O6 110.12(10) . 1_554 ?
O1 Ni1 N1 92.52(10) . . ?
O1 Ni1 N2 89.18(10) . 1_545 ?
O1 Ni1 C17 127.87(10) . 1_655 ?
O3 Ni1 O4 61.50(8) 1_655 1_655 ?
O3 Ni1 C17 30.61(9) 1_655 1_655 ?
O4 Ni1 C17 30.92(9) 1_655 1_655 ?
O6 Ni1 O3 91.34(9) 1_554 1_655 ?
O6 Ni1 O4 152.74(9) 1_554 1_655 ?
O6 Ni1 N1 91.18(11) 1_554 . ?
O6 Ni1 N2 89.44(10) 1_554 1_545 ?
O6 Ni1 C17 121.84(10) 1_554 1_655 ?
N1 Ni1 O3 88.48(10) . 1_655 ?
N1 Ni1 O4 90.33(10) . 1_655 ?
N1 Ni1 N2 177.88(10) . 1_545 ?
N1 Ni1 C17 90.38(11) . 1_655 ?
N2 Ni1 O3 89.48(9) 1_545 1_655 ?
N2 Ni1 O4 88.20(9) 1_545 1_655 ?
N2 Ni1 C17 87.57(10) 1_545 1_655 ?
C13 O1 Ni1 130.6(2) . . ?
C17 O3 Ni1 90.41(19) . 1_455 ?
C17 O4 Ni1 87.89(19) . 1_455 ?
C22 O5 H5 109.5 . . ?
C22 O6 Ni1 138.2(2) . 1_556 ?
C21 N3 H3 126.5 . . ?
C21 N3 C26 107.0(3) . . ?
C26 N3 H3 126.5 . . ?
C21 N4 C25 106.0(3) . . ?
C1 N1 Ni1 121.4(3) . . ?
C5 N1 Ni1 121.7(2) . . ?
C5 N1 C1 116.9(3) . . ?
C10 N2 Ni1 121.2(2) . 1_565 ?
C10 N2 C12 116.9(3) . . ?
C12 N2 Ni1 121.7(2) . 1_565 ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(4) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 C6 118.7(4) . . ?
C4 C3 C6 124.5(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C3 C6 H6 117.3 . . ?
C7 C6 C3 125.3(5) . . ?
C7 C6 H6 117.3 . . ?
C6 C7 H7 117.0 . . ?
C6 C7 C8 126.0(5) . . ?
C8 C7 H7 117.0 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 C11 118.0(4) . . ?
C11 C8 C7 122.8(4) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 123.4(3) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C8 C11 H11 120.3 . . ?
C12 C11 C8 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 122.9(3) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
O1 C13 C14 118.7(3) . . ?
O2 C13 O1 126.0(3) . . ?
O2 C13 C14 115.2(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 C20 119.6(3) . . ?
C20 C14 C13 121.4(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 C18 119.4(3) . . ?
C18 C16 C17 120.9(3) . . ?
O3 C17 Ni1 58.97(17) . 1_455 ?
O3 C17 O4 120.1(3) . . ?
O3 C17 C16 119.2(3) . . ?
O4 C17 Ni1 61.19(17) . 1_455 ?
O4 C17 C16 120.7(3) . . ?
C16 C17 Ni1 173.6(2) . 1_455 ?
C16 C18 H18 119.8 . . ?
C19 C18 C16 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 C21 119.4(3) . . ?
C20 C19 C21 121.2(3) . . ?
C14 C20 C19 120.1(3) . . ?
C14 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N3 C21 C19 124.2(3) . . ?
N4 C21 N3 112.5(3) . . ?
N4 C21 C19 123.3(3) . . ?
O5 C22 C23 115.1(3) . . ?
O6 C22 O5 124.1(3) . . ?
O6 C22 C23 120.8(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 C28 121.6(3) . . ?
C28 C23 C22 118.4(3) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.4(3) . . ?
C25 C24 H24 121.3 . . ?
N4 C25 C26 107.8(3) . . ?
C24 C25 N4 131.1(3) . . ?
C24 C25 C26 121.1(3) . . ?
N3 C26 C25 106.7(3) . . ?
N3 C26 C27 132.1(3) . . ?
C27 C26 C25 121.2(3) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 H27 121.3 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
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 O1 2.028(2) . ?
Ni1 O3 2.119(2) 1_655 ?
Ni1 O4 2.168(2) 1_655 ?
Ni1 O6 2.060(2) 1_554 ?
Ni1 N1 2.068(3) . ?
Ni1 N2 2.069(3) 1_545 ?
Ni1 C17 2.472(3) 1_655 ?
O1 C13 1.247(4) . ?
O2 C13 1.246(4) . ?
O3 C17 1.259(4) . ?
O4 C17 1.271(4) . ?
O5 H5 0.8400 . ?
O5 C22 1.284(4) . ?
O6 C22 1.238(4) . ?
N3 H3 0.8800 . ?
N3 C21 1.341(4) . ?
N3 C26 1.377(4) . ?
N4 C21 1.325(4) . ?
N4 C25 1.392(4) . ?
N1 C1 1.336(4) . ?
N1 C5 1.331(5) . ?
N2 C10 1.340(4) . ?
N2 C12 1.348(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(7) . ?
C3 C4 1.407(6) . ?
C3 C6 1.480(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 H5A 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.293(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.514(6) . ?
C8 C9 1.374(5) . ?
C8 C11 1.386(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.498(4) . ?
C14 C15 1.387(5) . ?
C14 C20 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 C17 1.502(5) . ?
C16 C18 1.394(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(5) . ?
C19 C20 1.400(5) . ?
C19 C21 1.469(5) . ?
C20 H20 0.9500 . ?
C22 C23 1.490(5) . ?
C23 C24 1.382(5) . ?
C23 C28 1.398(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 C26 1.396(4) . ?
C26 C27 1.396(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9500 . ?
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
Ni1 O1 C13 O2 -1.0(6) . . . . ?
Ni1 O1 C13 C14 -177.6(2) . . . . ?
Ni1 O3 C17 O4 -3.7(3) 1_455 . . . ?
Ni1 O3 C17 C16 172.9(3) 1_455 . . . ?
Ni1 O4 C17 O3 3.6(3) 1_455 . . . ?
Ni1 O4 C17 C16 -173.0(3) 1_455 . . . ?
Ni1 O6 C22 O5 -29.3(7) 1_556 . . . ?
Ni1 O6 C22 C23 149.3(3) 1_556 . . . ?
Ni1 N1 C1 C2 -178.5(4) . . . . ?
Ni1 N1 C5 C4 178.4(3) . . . . ?
Ni1 N2 C10 C9 174.2(3) 1_565 . . . ?
Ni1 N2 C12 C11 -174.0(3) 1_565 . . . ?
O1 C13 C14 C15 -174.0(3) . . . . ?
O1 C13 C14 C20 4.8(6) . . . . ?
O2 C13 C14 C15 9.0(6) . . . . ?
O2 C13 C14 C20 -172.2(4) . . . . ?
O5 C22 C23 C24 -4.1(6) . . . . ?
O5 C22 C23 C28 175.8(4) . . . . ?
O6 C22 C23 C24 177.2(4) . . . . ?
O6 C22 C23 C28 -2.8(6) . . . . ?
N3 C26 C27 C28 -178.9(4) . . . . ?
N4 C25 C26 N3 -1.0(5) . . . . ?
N4 C25 C26 C27 179.0(4) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
C1 N1 C5 C4 -1.9(6) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C1 C2 C3 C6 178.9(5) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C2 C3 C6 C7 -168.5(6) . . . . ?
C3 C4 C5 N1 1.0(8) . . . . ?
C3 C6 C7 C8 173.8(5) . . . . ?
C4 C3 C6 C7 10.4(11) . . . . ?
C5 N1 C1 C2 1.8(7) . . . . ?
C6 C3 C4 C5 -178.9(5) . . . . ?
C6 C7 C8 C9 176.3(6) . . . . ?
C6 C7 C8 C11 -2.7(8) . . . . ?
C7 C8 C9 C10 -179.2(4) . . . . ?
C7 C8 C11 C12 179.4(4) . . . . ?
C8 C9 C10 N2 0.6(6) . . . . ?
C8 C11 C12 N2 -1.0(6) . . . . ?
C9 C8 C11 C12 0.3(6) . . . . ?
C10 N2 C12 C11 1.4(5) . . . . ?
C11 C8 C9 C10 -0.1(6) . . . . ?
C12 N2 C10 C9 -1.2(5) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C13 C14 C20 C19 178.6(4) . . . . ?
C14 C15 C16 C17 -173.1(3) . . . . ?
C14 C15 C16 C18 0.9(5) . . . . ?
C15 C14 C20 C19 -2.6(6) . . . . ?
C15 C16 C17 O3 9.4(5) . . . . ?
C15 C16 C17 O4 -174.0(3) . . . . ?
C15 C16 C18 C19 -1.1(5) . . . . ?
C16 C18 C19 C20 -0.5(6) . . . . ?
C16 C18 C19 C21 -176.8(3) . . . . ?
C17 C16 C18 C19 172.8(3) . . . . ?
C18 C16 C17 O3 -164.5(3) . . . . ?
C18 C16 C17 O4 12.1(5) . . . . ?
C18 C19 C20 C14 2.4(6) . . . . ?
C18 C19 C21 N3 163.4(4) . . . . ?
C18 C19 C21 N4 -16.4(6) . . . . ?
C20 C14 C15 C16 0.9(6) . . . . ?
C20 C19 C21 N3 -12.8(6) . . . . ?
C20 C19 C21 N4 167.4(4) . . . . ?
C21 N3 C26 C25 0.6(4) . . . . ?
C21 N3 C26 C27 -179.4(4) . . . . ?
C21 N4 C25 C24 -179.2(4) . . . . ?
C21 N4 C25 C26 1.0(5) . . . . ?
C21 C19 C20 C14 178.6(4) . . . . ?
C22 C23 C24 C25 178.2(4) . . . . ?
C22 C23 C28 C27 -177.9(4) . . . . ?
C23 C24 C25 N4 -178.7(4) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C24 C23 C28 C27 2.1(6) . . . . ?
C24 C25 C26 N3 179.2(4) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C25 N4 C21 N3 -0.6(5) . . . . ?
C25 N4 C21 C19 179.2(4) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 N3 C21 N4 0.0(5) . . . . ?
C26 N3 C21 C19 -179.8(4) . . . . ?
C26 C27 C28 C23 -1.7(6) . . . . ?
C28 C23 C24 C25 -1.7(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.005 0.497 744 199 '2 DMF, 2H2O '
