#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102764.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_8102764
loop_
_publ_author_name
'Hong-Ye Bai'
'Ying-Ying Liu'
_publ_section_title
;
 Crystal structure of
 diaqua(benzene-1,2-dicarboxylato)-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo-
 heptadecane-k3N,N',N'')nickel(II) tetrahydrate,
 Ni(H2O)2(C8H4O4)(C20H27N3O2) · 4H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              507
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C28 H35 N3 Ni O8, 4(H2 O)'
_chemical_formula_sum            'C28 H43 N3 Ni O12'
_chemical_formula_weight         672.36
_chemical_name_systematic
;
[(benzene-1,2-dicarboxylato-bisaqua-(1,12,15-triaza-
3,4:9,10-dibenzo-5,8-dioxacyclo-heptadecane-κ³N,N',N'')
nickel (II)] tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                94.692(15)
_cell_angle_beta                 99.805(13)
_cell_angle_gamma                102.393(16)
_cell_formula_units_Z            2
_cell_length_a                   10.861(4)
_cell_length_b                   11.319(5)
_cell_length_c                   13.471(4)
_cell_measurement_reflns_used    7098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1581.8(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15599
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.235
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7098
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0414
_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)+(0.0392P)²+0.4961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                5496
_reflns_number_total             7098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3060.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1581.8(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102764
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 0.33020(2) 0.27402(2) 0.130922(19) 0.02455(8) Uani 1 1 d . . .
C1 C 0.4203(2) 0.6489(2) 0.29180(16) 0.0328(5) Uani 1 1 d . . .
C2 C 0.4799(2) 0.7443(2) 0.24566(19) 0.0441(6) Uani 1 1 d . . .
H2 H 0.5105 0.7275 0.1869 0.053 Uiso 1 1 calc R . .
C3 C 0.4948(3) 0.8645(2) 0.2854(2) 0.0506(7) Uani 1 1 d . . .
H3 H 0.5342 0.9276 0.2533 0.061 Uiso 1 1 calc R . .
C4 C 0.4509(3) 0.8896(2) 0.3725(2) 0.0506(7) Uani 1 1 d . . .
H4 H 0.4635 0.9700 0.4008 0.061 Uiso 1 1 calc R . .
C5 C 0.3886(3) 0.7970(2) 0.41835(19) 0.0465(6) Uani 1 1 d . . .
H5 H 0.3576 0.8148 0.4767 0.056 Uiso 1 1 calc R . .
C6 C 0.3719(2) 0.6773(2) 0.37777(16) 0.0348(5) Uani 1 1 d . . .
C7 C 0.3550(2) 0.5703(2) 0.52132(16) 0.0403(6) Uani 1 1 d . . .
H7A H 0.3457 0.6377 0.5665 0.048 Uiso 1 1 calc R . .
H7B H 0.4458 0.5721 0.5285 0.048 Uiso 1 1 calc R . .
C8 C 0.2854(2) 0.4527(2) 0.54878(16) 0.0401(6) Uani 1 1 d . . .
H8A H 0.3165 0.4455 0.6194 0.048 Uiso 1 1 calc R . .
H8B H 0.1942 0.4495 0.5394 0.048 Uiso 1 1 calc R . .
C9 C 0.2577(2) 0.2381(2) 0.50252(17) 0.0371(5) Uani 1 1 d . . .
C10 C 0.2049(2) 0.2092(3) 0.58675(18) 0.0479(6) Uani 1 1 d . . .
H10 H 0.2025 0.2706 0.6362 0.057 Uiso 1 1 calc R . .
C11 C 0.1559(3) 0.0880(3) 0.5965(2) 0.0543(7) Uani 1 1 d . . .
H11 H 0.1213 0.0681 0.6532 0.065 Uiso 1 1 calc R . .
C12 C 0.1579(3) -0.0028(3) 0.5233(2) 0.0510(7) Uani 1 1 d . . .
H12 H 0.1241 -0.0839 0.5298 0.061 Uiso 1 1 calc R . .
C13 C 0.2107(2) 0.0273(2) 0.43981(18) 0.0431(6) Uani 1 1 d . . .
H13 H 0.2111 -0.0345 0.3900 0.052 Uiso 1 1 calc R . .
C14 C 0.2629(2) 0.1467(2) 0.42829(16) 0.0336(5) Uani 1 1 d . . .
C15 C 0.3240(2) 0.1774(2) 0.33789(16) 0.0347(5) Uani 1 1 d . . .
H15A H 0.4052 0.2363 0.3618 0.042 Uiso 1 1 calc R . .
H15B H 0.3426 0.1042 0.3074 0.042 Uiso 1 1 calc R . .
C16 C 0.1217(2) 0.1424(2) 0.21302(18) 0.0389(5) Uani 1 1 d . . .
H16A H 0.0706 0.1247 0.2648 0.047 Uiso 1 1 calc R . .
H16B H 0.1370 0.0664 0.1847 0.047 Uiso 1 1 calc R . .
C17 C 0.0499(2) 0.1984(3) 0.13044(19) 0.0468(6) Uani 1 1 d . . .
H17A H -0.0175 0.1351 0.0880 0.056 Uiso 1 1 calc R . .
H17B H 0.0097 0.2569 0.1611 0.056 Uiso 1 1 calc R . .
C18 C 0.1203(2) 0.3859(2) 0.05584(17) 0.0378(5) Uani 1 1 d . . .
H18A H 0.0305 0.3873 0.0509 0.045 Uiso 1 1 calc R . .
H18B H 0.1468 0.4113 -0.0058 0.045 Uiso 1 1 calc R . .
C19 C 0.2003(2) 0.4733(2) 0.14647(17) 0.0351(5) Uani 1 1 d . . .
H19A H 0.1958 0.5562 0.1363 0.042 Uiso 1 1 calc R . .
H19B H 0.1676 0.4541 0.2073 0.042 Uiso 1 1 calc R . .
C20 C 0.4184(2) 0.5192(2) 0.25551(17) 0.0376(5) Uani 1 1 d . . .
H20A H 0.5056 0.5153 0.2508 0.045 Uiso 1 1 calc R . .
H20B H 0.3940 0.4695 0.3075 0.045 Uiso 1 1 calc R . .
C21 C 0.6022(2) 0.24168(19) 0.20211(15) 0.0284(4) Uani 1 1 d . . .
C22 C 0.7395(2) 0.3092(2) 0.24308(15) 0.0279(4) Uani 1 1 d . . .
C23 C 0.8152(2) 0.2599(2) 0.31477(17) 0.0381(5) Uani 1 1 d . . .
H23 H 0.7837 0.1821 0.3306 0.046 Uiso 1 1 calc R . .
C24 C 0.9365(2) 0.3247(3) 0.36276(18) 0.0454(6) Uani 1 1 d . . .
H24 H 0.9855 0.2916 0.4118 0.054 Uiso 1 1 calc R . .
C25 C 0.9841(2) 0.4382(3) 0.33758(18) 0.0454(6) Uani 1 1 d . . .
H25 H 1.0657 0.4820 0.3698 0.054 Uiso 1 1 calc R . .
C26 C 0.9120(2) 0.4881(2) 0.26467(17) 0.0384(5) Uani 1 1 d . . .
H26 H 0.9459 0.5647 0.2476 0.046 Uiso 1 1 calc R . .
C27 C 0.78898(19) 0.4244(2) 0.21687(15) 0.0280(4) Uani 1 1 d . . .
C28 C 0.7154(2) 0.4803(2) 0.13501(16) 0.0299(5) Uani 1 1 d . . .
O1 O 0.30354(16) 0.58226(16) 0.41958(12) 0.0466(4) Uani 1 1 d . . .
O2 O 0.30744(16) 0.35552(15) 0.48487(12) 0.0444(4) Uani 1 1 d . . .
O3 O 0.51920(13) 0.30381(13) 0.20394(10) 0.0286(3) Uani 1 1 d . . .
O4 O 0.57930(16) 0.12974(15) 0.17406(14) 0.0499(5) Uani 1 1 d . . .
O5 O 0.66486(15) 0.41467(15) 0.05137(11) 0.0361(4) Uani 1 1 d . . .
O6 O 0.71243(17) 0.58960(15) 0.15384(12) 0.0427(4) Uani 1 1 d . . .
O1W O 0.40346(15) 0.30618(15) -0.00123(11) 0.0340(3) Uani 1 1 d D . .
H1C H 0.369(2) 0.350(2) -0.0432(18) 0.051 Uiso 1 1 d D . .
H1D H 0.4845(17) 0.342(2) 0.0151(19) 0.051 Uiso 1 1 d D . .
O2W O 0.32750(16) 0.09035(15) 0.09587(13) 0.0388(4) Uani 1 1 d D . .
H2C H 0.314(3) 0.056(2) 0.0344(14) 0.058 Uiso 1 1 d D . .
H2D H 0.4087(18) 0.090(3) 0.1179(19) 0.058 Uiso 1 1 d D . .
O3W O 0.8875(2) 0.82285(19) 0.16237(15) 0.0568(5) Uani 1 1 d D . .
H3C H 0.832(3) 0.753(3) 0.170(3) 0.085 Uiso 1 1 d D . .
H3D H 0.9704(19) 0.820(3) 0.181(2) 0.085 Uiso 1 1 d D . .
O4W O 0.2479(2) 0.9912(2) 0.89620(15) 0.0598(5) Uani 1 1 d D . .
H4C H 0.215(3) 1.044(3) 0.867(3) 0.090 Uiso 1 1 d D . .
H4D H 0.302(3) 0.972(3) 0.862(3) 0.090 Uiso 1 1 d D . .
O5W O 0.7769(3) 0.2311(2) 0.98055(19) 0.0764(7) Uani 1 1 d D . .
H5D H 0.736(4) 0.286(3) 1.003(3) 0.115 Uiso 1 1 d D . .
H5C H 0.744(4) 0.168(3) 1.005(3) 0.115 Uiso 1 1 d D . .
O6W O 0.1378(2) 0.7899(3) 0.1982(2) 0.0907(8) Uani 1 1 d D . .
H6C H 0.199(3) 0.792(4) 0.249(2) 0.136 Uiso 1 1 d D . .
H6D H 0.163(4) 0.795(4) 0.139(2) 0.136 Uiso 1 1 d D . .
N3 N 0.24531(17) 0.22734(18) 0.25866(13) 0.0321(4) Uani 1 1 d . . .
H3A H 0.220(2) 0.297(2) 0.2899(19) 0.048 Uiso 1 1 d . . .
N2 N 0.13630(18) 0.26043(18) 0.06634(14) 0.0334(4) Uani 1 1 d . . .
H2A H 0.118(3) 0.220(2) 0.008(2) 0.050 Uiso 1 1 d . . .
N1 N 0.33443(17) 0.46194(16) 0.15800(13) 0.0294(4) Uani 1 1 d . . .
H1A H 0.368(2) 0.502(2) 0.1059(19) 0.044 Uiso 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 0.0033 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'
O O 0.0106 0.0060 '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'
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
O3 Ni1 O2W 89.43(6) . . ?
O3 Ni1 O1W 86.08(6) . . ?
O2W Ni1 O1W 87.59(7) . . ?
O3 Ni1 N2 173.82(7) . . ?
O2W Ni1 N2 96.22(7) . . ?
O1W Ni1 N2 96.62(7) . . ?
O3 Ni1 N1 91.13(6) . . ?
O2W Ni1 N1 176.74(7) . . ?
O1W Ni1 N1 89.25(7) . . ?
N2 Ni1 N1 83.36(8) . . ?
O3 Ni1 N3 96.91(7) . . ?
O2W Ni1 N3 88.65(7) . . ?
O1W Ni1 N3 175.17(7) . . ?
N2 Ni1 N3 80.78(7) . . ?
N1 Ni1 N3 94.46(7) . . ?
C2 C1 C6 118.0(2) . . ?
C2 C1 C20 120.8(2) . . ?
C6 C1 C20 121.0(2) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 O1 121.1(2) . . ?
C5 C6 C1 120.8(2) . . ?
O1 C6 C1 118.1(2) . . ?
O1 C7 C8 109.23(19) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C7 108.31(18) . . ?
O2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O2 C9 C10 124.0(2) . . ?
O2 C9 C14 115.20(19) . . ?
C10 C9 C14 120.8(2) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 118.0(2) . . ?
C13 C14 C15 120.9(2) . . ?
C9 C14 C15 121.1(2) . . ?
N3 C15 C14 114.90(18) . . ?
N3 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
N3 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N3 C16 C17 109.72(19) . . ?
N3 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
N3 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 C16 111.86(19) . . ?
N2 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N2 C18 C19 110.31(18) . . ?
N2 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
N2 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N1 C19 C18 108.76(17) . . ?
N1 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
N1 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N1 C20 C1 118.47(19) . . ?
N1 C20 H20A 107.7 . . ?
C1 C20 H20A 107.7 . . ?
N1 C20 H20B 107.7 . . ?
C1 C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
O4 C21 O3 125.6(2) . . ?
O4 C21 C22 118.54(19) . . ?
O3 C21 C22 115.78(19) . . ?
C23 C22 C27 119.3(2) . . ?
C23 C22 C21 119.1(2) . . ?
C27 C22 C21 121.45(18) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.2(2) . . ?
C26 C27 C28 118.6(2) . . ?
C22 C27 C28 122.16(19) . . ?
O6 C28 O5 124.6(2) . . ?
O6 C28 C27 117.47(19) . . ?
O5 C28 C27 117.87(19) . . ?
C6 O1 C7 115.79(18) . . ?
C9 O2 C8 117.47(17) . . ?
C21 O3 Ni1 132.33(14) . . ?
Ni1 O1W H1C 119.1(17) . . ?
Ni1 O1W H1D 109.5(17) . . ?
H1C O1W H1D 106(2) . . ?
Ni1 O2W H2C 123(2) . . ?
Ni1 O2W H2D 101.3(19) . . ?
H2C O2W H2D 102(2) . . ?
H3C O3W H3D 113(3) . . ?
H4C O4W H4D 108(3) . . ?
H5D O5W H5C 102(3) . . ?
H6C O6W H6D 115(4) . . ?
C16 N3 C15 113.17(18) . . ?
C16 N3 Ni1 103.78(13) . . ?
C15 N3 Ni1 115.80(13) . . ?
C16 N3 H3A 103.5(15) . . ?
C15 N3 H3A 108.9(15) . . ?
Ni1 N3 H3A 110.9(15) . . ?
C18 N2 C17 111.36(19) . . ?
C18 N2 Ni1 107.33(14) . . ?
C17 N2 Ni1 110.88(14) . . ?
C18 N2 H2A 108.5(19) . . ?
C17 N2 H2A 109.0(19) . . ?
Ni1 N2 H2A 109.7(18) . . ?
C19 N1 C20 115.29(17) . . ?
C19 N1 Ni1 107.31(13) . . ?
C20 N1 Ni1 111.82(14) . . ?
C19 N1 H1A 106.1(15) . . ?
C20 N1 H1A 107.5(15) . . ?
Ni1 N1 H1A 108.6(15) . . ?
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 O3 2.0630(16) . ?
Ni1 O2W 2.0868(19) . ?
Ni1 O1W 2.0974(16) . ?
Ni1 N2 2.105(2) . ?
Ni1 N1 2.118(2) . ?
Ni1 N3 2.1378(18) . ?
C1 C2 1.386(3) . ?
C1 C6 1.393(3) . ?
C1 C20 1.504(3) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9300 . ?
C6 O1 1.387(3) . ?
C7 O1 1.418(3) . ?
C7 C8 1.492(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.427(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O2 1.380(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.513(3) . ?
C15 N3 1.478(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.474(3) . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.487(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N2 1.482(3) . ?
C18 C19 1.516(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N1 1.472(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N1 1.475(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O4 1.251(3) . ?
C21 O3 1.259(2) . ?
C21 C22 1.508(3) . ?
C22 C23 1.391(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.512(3) . ?
C28 O6 1.251(3) . ?
C28 O5 1.265(3) . ?
O1W H1C 0.87(2) . ?
O1W H1D 0.869(16) . ?
O2W H2C 0.861(17) . ?
O2W H2D 0.882(17) . ?
O3W H3C 0.91(3) . ?
O3W H3D 0.900(18) . ?
O4W H4C 0.85(3) . ?
O4W H4D 0.86(3) . ?
O5W H5D 0.90(3) . ?
O5W H5C 0.85(3) . ?
O6W H6C 0.866(18) . ?
O6W H6D 0.891(18) . ?
N3 H3A 0.97(3) . ?
N2 H2A 0.85(3) . ?
N1 H1A 0.95(3) . ?
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
O1W H1D O5 0.869(16) 1.915(17) 2.783(2) 177(3) .
O2W H2D O4 0.882(17) 1.821(18) 2.684(3) 165(3) .
O3W H3C O6 0.91(3) 1.99(3) 2.885(3) 167(3) .
O1W H1C O6 0.87(2) 1.86(2) 2.712(2) 167(3) 2_665
N2 H2A O3W 0.85(3) 2.29(3) 3.098(3) 159(3) 2_665
O2W H2C O4W 0.861(17) 1.901(17) 2.746(3) 167(3) 1_544
O3W H3D O6W 0.900(18) 1.902(19) 2.789(3) 168(3) 1_655
O4W H4D O4 0.86(3) 1.99(3) 2.791(3) 154(3) 2_666
O6W H6D O5W 0.891(18) 1.86(2) 2.735(4) 166(5) 2_666
O5W H5D O5 0.90(3) 1.91(3) 2.804(3) 174(4) 1_556
O4W H4C O3W 0.85(3) 2.08(3) 2.901(3) 161(3) 2_676
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 2.0(4) . . . . ?
C20 C1 C2 C3 -172.7(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 O1 -176.7(2) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C2 C1 C6 C5 -3.1(3) . . . . ?
C20 C1 C6 C5 171.6(2) . . . . ?
C2 C1 C6 O1 175.1(2) . . . . ?
C20 C1 C6 O1 -10.2(3) . . . . ?
O1 C7 C8 O2 62.8(2) . . . . ?
O2 C9 C10 C11 179.1(2) . . . . ?
C14 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C9 -1.8(4) . . . . ?
C12 C13 C14 C15 178.1(2) . . . . ?
O2 C9 C14 C13 -177.9(2) . . . . ?
C10 C9 C14 C13 1.8(3) . . . . ?
O2 C9 C14 C15 2.2(3) . . . . ?
C10 C9 C14 C15 -178.1(2) . . . . ?
C13 C14 C15 N3 104.2(3) . . . . ?
C9 C14 C15 N3 -76.0(3) . . . . ?
N3 C16 C17 N2 42.4(3) . . . . ?
N2 C18 C19 N1 54.4(2) . . . . ?
C2 C1 C20 N1 -72.7(3) . . . . ?
C6 C1 C20 N1 112.7(2) . . . . ?
O4 C21 C22 C23 -47.0(3) . . . . ?
O3 C21 C22 C23 129.8(2) . . . . ?
O4 C21 C22 C27 138.3(2) . . . . ?
O3 C21 C22 C27 -45.0(3) . . . . ?
C27 C22 C23 C24 2.2(3) . . . . ?
C21 C22 C23 C24 -172.7(2) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C25 C26 C27 C22 -0.3(3) . . . . ?
C25 C26 C27 C28 -177.8(2) . . . . ?
C23 C22 C27 C26 -1.3(3) . . . . ?
C21 C22 C27 C26 173.47(18) . . . . ?
C23 C22 C27 C28 176.14(19) . . . . ?
C21 C22 C27 C28 -9.1(3) . . . . ?
C26 C27 C28 O6 -47.7(3) . . . . ?
C22 C27 C28 O6 134.9(2) . . . . ?
C26 C27 C28 O5 130.2(2) . . . . ?
C22 C27 C28 O5 -47.3(3) . . . . ?
C5 C6 O1 C7 -62.0(3) . . . . ?
C1 C6 O1 C7 119.8(2) . . . . ?
C8 C7 O1 C6 -169.89(19) . . . . ?
C10 C9 O2 C8 -9.9(3) . . . . ?
C14 C9 O2 C8 169.73(19) . . . . ?
C7 C8 O2 C9 176.0(2) . . . . ?
O4 C21 O3 Ni1 -19.9(3) . . . . ?
C22 C21 O3 Ni1 163.60(13) . . . . ?
O2W Ni1 O3 C21 15.82(18) . . . . ?
O1W Ni1 O3 C21 -71.80(18) . . . . ?
N2 Ni1 O3 C21 172.1(5) . . . . ?
N1 Ni1 O3 C21 -160.98(18) . . . . ?
N3 Ni1 O3 C21 104.39(18) . . . . ?
C17 C16 N3 C15 -177.85(19) . . . . ?
C17 C16 N3 Ni1 -51.5(2) . . . . ?
C14 C15 N3 C16 -61.2(3) . . . . ?
C14 C15 N3 Ni1 179.16(15) . . . . ?
O3 Ni1 N3 C16 -150.12(14) . . . . ?
O2W Ni1 N3 C16 -60.85(15) . . . . ?
O1W Ni1 N3 C16 -22.1(9) . . . . ?
N2 Ni1 N3 C16 35.67(15) . . . . ?
N1 Ni1 N3 C16 118.20(15) . . . . ?
O3 Ni1 N3 C15 -25.46(16) . . . . ?
O2W Ni1 N3 C15 63.80(16) . . . . ?
O1W Ni1 N3 C15 102.6(8) . . . . ?
N2 Ni1 N3 C15 160.32(17) . . . . ?
N1 Ni1 N3 C15 -117.15(16) . . . . ?
C19 C18 N2 C17 83.4(2) . . . . ?
C19 C18 N2 Ni1 -38.1(2) . . . . ?
C16 C17 N2 C18 -129.7(2) . . . . ?
C16 C17 N2 Ni1 -10.3(3) . . . . ?
O3 Ni1 N2 C18 39.1(7) . . . . ?
O2W Ni1 N2 C18 -164.83(13) . . . . ?
O1W Ni1 N2 C18 -76.55(14) . . . . ?
N1 Ni1 N2 C18 11.92(13) . . . . ?
N3 Ni1 N2 C18 107.56(14) . . . . ?
O3 Ni1 N2 C17 -82.7(6) . . . . ?
O2W Ni1 N2 C17 73.35(17) . . . . ?
O1W Ni1 N2 C17 161.63(16) . . . . ?
N1 Ni1 N2 C17 -109.90(17) . . . . ?
N3 Ni1 N2 C17 -14.26(16) . . . . ?
C18 C19 N1 C20 -166.45(19) . . . . ?
C18 C19 N1 Ni1 -41.1(2) . . . . ?
C1 C20 N1 C19 -50.2(3) . . . . ?
C1 C20 N1 Ni1 -173.11(16) . . . . ?
O3 Ni1 N1 C19 -160.92(13) . . . . ?
O2W Ni1 N1 C19 99.1(12) . . . . ?
O1W Ni1 N1 C19 113.02(14) . . . . ?
N2 Ni1 N1 C19 16.27(13) . . . . ?
N3 Ni1 N1 C19 -63.90(14) . . . . ?
O3 Ni1 N1 C20 -33.56(15) . . . . ?
O2W Ni1 N1 C20 -133.5(12) . . . . ?
O1W Ni1 N1 C20 -119.62(15) . . . . ?
N2 Ni1 N1 C20 143.62(15) . . . . ?
N3 Ni1 N1 C20 63.46(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344230
