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#$Date: 2024-09-04 04:18:02 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249278.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_7249278
loop_
_publ_author_name
'Mei, Zhen-Zhong'
'Wang, Hong-Yu'
'Ren, Chao'
'Yang, Ying'
'Gu, Jin-Zhong'
_publ_section_title
;
 Hydrothermal synthesis, structures, and catalytic performance of five
 coordination compounds driven by 5-aminoisophthalic acid
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              28160
_journal_page_last               28167
_journal_paper_doi               10.1039/D4RA05352D
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C28 H38 N10 Ni2 O16'
_chemical_formula_weight         888.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.998(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9238(3)
_cell_length_b                   8.0959(2)
_cell_length_c                   18.3412(5)
_cell_measurement_reflns_used    15188
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      25.498
_cell_measurement_theta_min      2.233
_cell_volume                     1760.85(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.233
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.966
_exptl_transmission_factor_min   0.946
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0324
_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)+(0.0525P)²+1.5324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2914
_reflns_number_total             3277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra05352d2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249278
_shelx_shelxl_version_number     2014/7
_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   0.944
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_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_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 0.30220(2) 0.97936(3) 0.64663(2) 0.02147(12) Uani 1 1 d . . . . .
N1 N 0.59913(16) 0.7977(2) 0.35957(10) 0.0252(4) Uani 1 1 d . . . . .
H5A H 0.5269 0.8229 0.3476 0.030 Uiso 1 1 calc R U . . .
H5B H 0.6191 0.7270 0.3261 0.030 Uiso 1 1 calc R U . . .
N2 N 0.20060(16) 1.0395(2) 0.55170(10) 0.0232(4) Uani 1 1 d . . . . .
N3 N 0.05576(16) 1.1871(2) 0.50358(11) 0.0274(4) Uani 1 1 d . . . . .
H1 H -0.0038 1.2476 0.5002 0.033 Uiso 1 1 calc R U . . .
N4 N 0.00404(17) 1.2184(3) 0.66944(11) 0.0329(5) Uani 1 1 d . . . . .
H2 H -0.0543 1.2622 0.6454 0.040 Uiso 1 1 calc R U . . .
N5 N 0.16874(16) 1.0957(2) 0.69283(10) 0.0262(4) Uani 1 1 d . . . . .
O1 O 0.41689(14) 0.8628(2) 0.59120(9) 0.0307(4) Uani 1 1 d . . . . .
O2 O 0.51081(17) 0.7051(2) 0.67593(10) 0.0410(5) Uani 1 1 d . . . . .
O3 O 0.82206(16) 0.3557(2) 0.59600(10) 0.0412(5) Uani 1 1 d . . . . .
O4 O 0.86368(14) 0.3686(2) 0.48098(10) 0.0356(4) Uani 1 1 d . . . . .
O5 O 0.40038(14) 0.9303(2) 0.74696(8) 0.0283(4) Uani 1 1 d . . . . .
H1W H 0.4547 0.8662 0.7394 0.034 Uiso 1 1 d R U . . .
H2W H 0.4326 1.0190 0.7632 0.034 Uiso 1 1 d R U . . .
O6 O 0.21297(15) 0.7545(2) 0.65413(10) 0.0351(4) Uani 1 1 d . . . . .
H4W H 0.2000 0.7116 0.6117 0.042 Uiso 1 1 d R U . . .
H3W H 0.2552 0.6845 0.6785 0.042 Uiso 1 1 d R U . . .
O7 O 0.33448(19) 0.8186(3) 0.33732(13) 0.0561(6) Uani 1 1 d G . . . .
H6W H 0.2855 0.7645 0.3579 0.067 Uiso 1 1 d R U . . .
H5W H 0.3491 0.7328 0.3133 0.067 Uiso 1 1 d R U . . .
O8 O 0.2805(3) 0.4543(3) 0.73452(15) 0.0825(9) Uani 1 1 d . . . . .
H7W H 0.2500 0.3726 0.7539 0.099 Uiso 1 1 d R U . . .
H8W H 0.3119 0.5164 0.7680 0.099 Uiso 1 1 d R U . . .
C1 C 0.49031(19) 0.7564(3) 0.61133(13) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.55992(18) 0.6947(3) 0.55271(12) 0.0228(5) Uani 1 1 d . . . . .
C3 C 0.64330(18) 0.5774(3) 0.56830(12) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.6549 0.5313 0.6149 0.028 Uiso 1 1 calc R U . . .
C4 C 0.70980(19) 0.5283(3) 0.51419(13) 0.0237(5) Uani 1 1 d . . . . .
C5 C 0.80566(19) 0.4080(3) 0.53141(13) 0.0268(5) Uani 1 1 d . . . . .
C6 C 0.69207(18) 0.5972(3) 0.44440(12) 0.0241(5) Uani 1 1 d . . . . .
H6 H 0.7359 0.5634 0.4080 0.029 Uiso 1 1 calc R U . . .
C7 C 0.60912(18) 0.7163(3) 0.42892(12) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.54261(18) 0.7637(3) 0.48300(13) 0.0234(5) Uani 1 1 d . . . . .
H8 H 0.4861 0.8420 0.4726 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2010(2) 1.0409(3) 0.47707(13) 0.0278(5) Uani 1 1 d . . . . .
H9 H 0.2538 0.9886 0.4512 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1119(2) 1.1310(3) 0.44699(13) 0.0310(5) Uani 1 1 d . . . . .
H10 H 0.0926 1.1509 0.3973 0.037 Uiso 1 1 calc R U . . .
C11 C 0.11215(18) 1.1290(3) 0.56523(12) 0.0226(4) Uani 1 1 d . . . . .
C12 C 0.09264(18) 1.1528(3) 0.64113(13) 0.0252(5) Uani 1 1 d . . . . .
C13 C 0.0236(2) 1.2029(4) 0.74361(14) 0.0391(6) Uani 1 1 d . . . . .
H13 H -0.0234 1.2381 0.7779 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1248(2) 1.1262(3) 0.75787(14) 0.0338(6) Uani 1 1 d . . . . .
H14 H 0.1589 1.0986 0.8042 0.041 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 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 93.09(7) . . ?
O1 Ni1 N5 172.95(7) . . ?
N2 Ni1 N5 80.37(7) . . ?
O1 Ni1 O5 90.45(7) . . ?
N2 Ni1 O5 176.25(7) . . ?
N5 Ni1 O5 96.14(7) . . ?
O1 Ni1 O6 90.13(7) . . ?
N2 Ni1 O6 90.17(7) . . ?
N5 Ni1 O6 87.28(7) . . ?
O5 Ni1 O6 91.05(7) . . ?
O1 Ni1 N1 87.87(7) . 3_676 ?
N2 Ni1 N1 91.90(7) . 3_676 ?
N5 Ni1 N1 94.94(7) . 3_676 ?
O5 Ni1 N1 87.00(7) . 3_676 ?
O6 Ni1 N1 177.19(7) . 3_676 ?
C7 N1 Ni1 115.93(14) . 3_676 ?
C7 N1 H5A 108.3 . . ?
Ni1 N1 H5A 108.3 3_676 . ?
C7 N1 H5B 108.3 . . ?
Ni1 N1 H5B 108.3 3_676 . ?
H5A N1 H5B 107.4 . . ?
C11 N2 C9 105.60(19) . . ?
C11 N2 Ni1 112.21(15) . . ?
C9 N2 Ni1 141.16(16) . . ?
C11 N3 C10 106.34(19) . . ?
C11 N3 H1 126.8 . . ?
C10 N3 H1 126.8 . . ?
C12 N4 C13 107.0(2) . . ?
C12 N4 H2 126.5 . . ?
C13 N4 H2 126.5 . . ?
C12 N5 C14 105.30(19) . . ?
C12 N5 Ni1 111.01(15) . . ?
C14 N5 Ni1 143.46(16) . . ?
C1 O1 Ni1 131.30(15) . . ?
Ni1 O5 H1W 109.5 . . ?
Ni1 O5 H2W 109.5 . . ?
H1W O5 H2W 104.3 . . ?
Ni1 O6 H4W 109.6 . . ?
Ni1 O6 H3W 109.4 . . ?
H4W O6 H3W 104.4 . . ?
H6W O7 H5W 89.9 . . ?
H7W O8 H8W 109.4 . . ?
O1 C1 O2 124.4(2) . . ?
O1 C1 C2 115.8(2) . . ?
O2 C1 C2 119.68(19) . . ?
C3 C2 C8 120.0(2) . . ?
C3 C2 C1 121.1(2) . . ?
C8 C2 C1 118.80(19) . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C6 C4 C3 119.9(2) . . ?
C6 C4 C5 119.3(2) . . ?
C3 C4 C5 120.7(2) . . ?
O4 C5 O3 124.6(2) . . ?
O4 C5 C4 118.3(2) . . ?
O3 C5 C4 117.1(2) . . ?
C7 C6 C4 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C4 C6 H6 119.9 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 N1 120.6(2) . . ?
C6 C7 N1 119.6(2) . . ?
C7 C8 C2 120.3(2) . . ?
C7 C8 H8 119.8 . . ?
C2 C8 H8 119.8 . . ?
C10 C9 N2 109.0(2) . . ?
C10 C9 H9 125.5 . . ?
N2 C9 H9 125.5 . . ?
C9 C10 N3 107.1(2) . . ?
C9 C10 H10 126.5 . . ?
N3 C10 H10 126.5 . . ?
N2 C11 N3 111.9(2) . . ?
N2 C11 C12 117.67(19) . . ?
N3 C11 C12 130.4(2) . . ?
N5 C12 N4 111.8(2) . . ?
N5 C12 C11 118.33(19) . . ?
N4 C12 C11 129.8(2) . . ?
C14 C13 N4 106.9(2) . . ?
C14 C13 H13 126.6 . . ?
N4 C13 H13 126.6 . . ?
C13 C14 N5 109.1(2) . . ?
C13 C14 H14 125.5 . . ?
N5 C14 H14 125.5 . . ?
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 2.0212(15) . ?
Ni1 N2 2.0725(19) . ?
Ni1 N5 2.1022(19) . ?
Ni1 O5 2.1129(16) . ?
Ni1 O6 2.1202(18) . ?
Ni1 N1 2.1639(19) 3_676 ?
N1 C7 1.427(3) . ?
N1 Ni1 2.1639(19) 3_676 ?
N1 H5A 0.8900 . ?
N1 H5B 0.8900 . ?
N2 C11 1.324(3) . ?
N2 C9 1.369(3) . ?
N3 C11 1.339(3) . ?
N3 C10 1.370(3) . ?
N3 H1 0.8600 . ?
N4 C12 1.335(3) . ?
N4 C13 1.362(3) . ?
N4 H2 0.8600 . ?
N5 C12 1.325(3) . ?
N5 C14 1.374(3) . ?
O1 C1 1.256(3) . ?
O2 C1 1.255(3) . ?
O3 C5 1.254(3) . ?
O4 C5 1.253(3) . ?
O5 H1W 0.8523 . ?
O5 H2W 0.8527 . ?
O6 H4W 0.8521 . ?
O6 H3W 0.8524 . ?
O7 H6W 0.8500 . ?
O7 H5W 0.8499 . ?
O8 H7W 0.8505 . ?
O8 H8W 0.8503 . ?
C1 C2 1.510(3) . ?
C2 C3 1.383(3) . ?
C2 C8 1.391(3) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C4 C6 1.392(3) . ?
C4 C5 1.510(3) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.448(3) . ?
C13 C14 1.358(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 O8 0.93 2.61 3.358(4) 138.3 3_666
O8 H8W O7 0.85 1.84 2.664(4) 161.5 4_576
O8 H7W N5 0.85 2.64 3.252(3) 129.4 1_545
O7 H5W O5 0.85 1.94 2.774(3) 167.8 4_575
O7 H6W O3 0.85 1.88 2.729(3) 179.6 3_666
O6 H3W O8 0.85 2.13 2.913(4) 151.5 .
O6 H4W O4 0.85 1.90 2.738(3) 166.8 3_666
O5 H2W O2 0.85 1.95 2.785(2) 164.7 2_656
O5 H1W O2 0.85 1.92 2.667(2) 146.4 .
N4 H2 O3 0.86 1.81 2.674(3) 179.1 1_465
N3 H1 O4 0.86 1.86 2.717(2) 172.9 1_465
N1 H5B O8 0.89 2.26 3.117(3) 162.1 3_666
N1 H5A O7 0.89 2.28 3.144(3) 162.8 .
C6 H6 O8 0.93 2.61 3.358(4) 138.3 3_666
O8 H8W O7 0.85 1.84 2.664(4) 161.5 4_576
O8 H7W N5 0.85 2.64 3.252(3) 129.4 1_545
O7 H5W O5 0.85 1.94 2.774(3) 167.8 4_575
O6 H3W O8 0.85 2.13 2.913(4) 151.5 .
O6 H4W O4 0.85 1.90 2.738(3) 166.8 3_666
O5 H2W O2 0.85 1.95 2.785(2) 164.7 2_656
O5 H1W O2 0.85 1.92 2.667(2) 146.4 .
N4 H2 O3 0.86 1.81 2.674(3) 179.1 1_465
N3 H1 O4 0.86 1.86 2.717(2) 172.9 1_465
N1 H5B O8 0.89 2.26 3.117(3) 162.1 3_666
N1 H5A O7 0.89 2.28 3.144(3) 162.8 .
C6 H6 O8 0.93 2.61 3.358(4) 138.3 3_666
O8 H8W O7 0.85 1.84 2.664(4) 161.5 4_576
O8 H7W N5 0.85 2.64 3.252(3) 129.4 1_545
O7 H5W O5 0.85 1.94 2.774(3) 167.8 4_575
O6 H3W O8 0.85 2.13 2.913(4) 151.5 .
O6 H4W O4 0.85 1.90 2.738(3) 166.8 3_666
O5 H2W O2 0.85 1.95 2.785(2) 164.7 2_656
O5 H1W O2 0.85 1.92 2.667(2) 146.4 .
N4 H2 O3 0.86 1.81 2.674(3) 179.1 1_465
N3 H1 O4 0.86 1.86 2.717(2) 172.9 1_465
N1 H5B O8 0.89 2.26 3.117(3) 162.1 3_666
N1 H5A O7 0.89 2.28 3.144(3) 162.8 .
C6 H6 O8 0.93 2.61 3.358(4) 138.3 3_666
O8 H8W O7 0.85 1.84 2.664(4) 161.5 4_576
O8 H7W N5 0.85 2.64 3.252(3) 129.4 1_545
O7 H5W O5 0.85 1.94 2.774(3) 167.8 4_575
O6 H3W O8 0.85 2.13 2.913(4) 151.5 .
O6 H4W O4 0.85 1.90 2.738(3) 166.8 3_666
O5 H2W O2 0.85 1.95 2.785(2) 164.7 2_656
O5 H1W O2 0.85 1.92 2.667(2) 146.4 .
N4 H2 O3 0.86 1.81 2.674(3) 179.1 1_465
N3 H1 O4 0.86 1.86 2.717(2) 172.9 1_465
N1 H5B O8 0.89 2.26 3.117(3) 162.1 3_666
N1 H5A O7 0.89 2.28 3.144(3) 162.8 .
N1 H5A O7 0.89 2.28 3.144(3) 162.8 .
N1 H5B O8 0.89 2.26 3.117(3) 162.1 3_666
N3 H1 O4 0.86 1.86 2.717(2) 172.9 1_465
N4 H2 O3 0.86 1.81 2.674(3) 179.1 1_465
O5 H1W O2 0.85 1.92 2.667(2) 146.4 .
O5 H2W O2 0.85 1.95 2.785(2) 164.7 2_656
O6 H4W O4 0.85 1.90 2.738(3) 166.8 3_666
O6 H3W O8 0.85 2.13 2.913(4) 151.5 .
O7 H5W O5 0.85 1.94 2.774(3) 167.8 4_575
O8 H7W N5 0.85 2.64 3.252(3) 129.4 1_545
O8 H8W O7 0.85 1.84 2.664(4) 161.5 4_576
C6 H6 O8 0.93 2.61 3.358(4) 138.3 3_666
N1 H5A O7 0.89 2.28 3.144(3) 162.8 .
N1 H5B O8 0.89 2.26 3.117(3) 162.1 3_666
N3 H1 O4 0.86 1.86 2.717(2) 172.9 1_465
N4 H2 O3 0.86 1.81 2.674(3) 179.1 1_465
O5 H1W O2 0.85 1.92 2.667(2) 146.4 .
O5 H2W O2 0.85 1.95 2.785(2) 164.7 2_656
O6 H4W O4 0.85 1.90 2.738(3) 166.8 3_666
O6 H3W O8 0.85 2.13 2.913(4) 151.5 .
O7 H5W O5 0.85 1.94 2.774(3) 167.8 4_575
O8 H7W N5 0.85 2.64 3.252(3) 129.4 1_545
O8 H8W O7 0.85 1.84 2.664(4) 161.5 4_576
C6 H6 O8 0.93 2.61 3.358(4) 138.3 3_666
N1 H5A O7 0.89 2.28 3.144(3) 162.8 .
N1 H5B O8 0.89 2.26 3.117(3) 162.1 3_666
N3 H1 O4 0.86 1.86 2.717(2) 172.9 1_465
N4 H2 O3 0.86 1.81 2.674(3) 179.1 1_465
O5 H1W O2 0.85 1.92 2.667(2) 146.4 .
O5 H2W O2 0.85 1.95 2.785(2) 164.7 2_656
O6 H4W O4 0.85 1.90 2.738(3) 166.8 3_666
O6 H3W O8 0.85 2.13 2.913(4) 151.5 .
O7 H5W O5 0.85 1.94 2.774(3) 167.8 4_575
O8 H7W N5 0.85 2.64 3.252(3) 129.4 1_545
O8 H8W O7 0.85 1.84 2.664(4) 161.5 4_576
C6 H6 O8 0.93 2.61 3.358(4) 138.3 3_666
N1 H5A O7 0.89 2.28 3.144(3) 162.8 .
N1 H5B O8 0.89 2.26 3.117(3) 162.1 3_666
N3 H1 O4 0.86 1.86 2.717(2) 172.9 1_465
N4 H2 O3 0.86 1.81 2.674(3) 179.1 1_465
O5 H1W O2 0.85 1.92 2.667(2) 146.4 .
O5 H2W O2 0.85 1.95 2.785(2) 164.7 2_656
O6 H4W O4 0.85 1.90 2.738(3) 166.8 3_666
O6 H3W O8 0.85 2.13 2.913(4) 151.5 .
O7 H5W O5 0.85 1.94 2.774(3) 167.8 4_575
O8 H7W N5 0.85 2.64 3.252(3) 129.4 1_545
O8 H8W O7 0.85 1.84 2.664(4) 161.5 4_576
C6 H6 O8 0.93 2.61 3.358(4) 138.3 3_666
N1 H5A O7 0.89 2.28 3.144(3) 162.8 .
N1 H5B O8 0.89 2.26 3.117(3) 162.1 3_666
N3 H1 O4 0.86 1.86 2.717(2) 172.9 1_465
N4 H2 O3 0.86 1.81 2.674(3) 179.1 1_465
O5 H1W O2 0.85 1.92 2.667(2) 146.4 .
O5 H2W O2 0.85 1.95 2.785(2) 164.7 2_656
O6 H4W O4 0.85 1.90 2.738(3) 166.8 3_666
O6 H3W O8 0.85 2.13 2.913(4) 151.5 .
O7 H6W O3 0.85 1.88 2.729(3) 179.6 3_666
O7 H5W O5 0.85 1.94 2.774(3) 167.8 4_575
O8 H7W N5 0.85 2.64 3.252(3) 129.4 1_545
O8 H8W O7 0.85 1.84 2.664(4) 161.5 4_576
C6 H6 O8 0.93 2.61 3.358(4) 138.3 3_666
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 C1 O2 -3.9(4) . . . . ?
Ni1 O1 C1 C2 178.71(15) . . . . ?
O1 C1 C2 C3 -179.9(2) . . . . ?
O2 C1 C2 C3 2.6(3) . . . . ?
O1 C1 C2 C8 3.1(3) . . . . ?
O2 C1 C2 C8 -174.4(2) . . . . ?
C8 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C4 -177.0(2) . . . . ?
C2 C3 C4 C6 -0.1(3) . . . . ?
C2 C3 C4 C5 176.4(2) . . . . ?
C6 C4 C5 O4 -2.9(3) . . . . ?
C3 C4 C5 O4 -179.4(2) . . . . ?
C6 C4 C5 O3 176.4(2) . . . . ?
C3 C4 C5 O3 -0.1(3) . . . . ?
C3 C4 C6 C7 0.8(3) . . . . ?
C5 C4 C6 C7 -175.7(2) . . . . ?
C4 C6 C7 C8 -1.3(3) . . . . ?
C4 C6 C7 N1 173.8(2) . . . . ?
Ni1 N1 C7 C8 85.5(2) 3_676 . . . ?
Ni1 N1 C7 C6 -89.6(2) 3_676 . . . ?
C6 C7 C8 C2 1.1(3) . . . . ?
N1 C7 C8 C2 -173.9(2) . . . . ?
C3 C2 C8 C7 -0.4(3) . . . . ?
C1 C2 C8 C7 176.6(2) . . . . ?
C11 N2 C9 C10 -0.3(3) . . . . ?
Ni1 N2 C9 C10 -166.92(19) . . . . ?
N2 C9 C10 N3 0.3(3) . . . . ?
C11 N3 C10 C9 -0.2(3) . . . . ?
C9 N2 C11 N3 0.2(3) . . . . ?
Ni1 N2 C11 N3 171.16(15) . . . . ?
C9 N2 C11 C12 -178.3(2) . . . . ?
Ni1 N2 C11 C12 -7.3(3) . . . . ?
C10 N3 C11 N2 0.0(3) . . . . ?
C10 N3 C11 C12 178.2(2) . . . . ?
C14 N5 C12 N4 0.5(3) . . . . ?
Ni1 N5 C12 N4 176.30(16) . . . . ?
C14 N5 C12 C11 -176.2(2) . . . . ?
Ni1 N5 C12 C11 -0.4(3) . . . . ?
C13 N4 C12 N5 -0.1(3) . . . . ?
C13 N4 C12 C11 176.2(2) . . . . ?
N2 C11 C12 N5 5.4(3) . . . . ?
N3 C11 C12 N5 -172.7(2) . . . . ?
N2 C11 C12 N4 -170.7(2) . . . . ?
N3 C11 C12 N4 11.2(4) . . . . ?
C12 N4 C13 C14 -0.4(3) . . . . ?
N4 C13 C14 N5 0.7(3) . . . . ?
C12 N5 C14 C13 -0.7(3) . . . . ?
Ni1 N5 C14 C13 -174.1(2) . . . . ?
