#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303420.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_4303420
loop_
_publ_author_name
'Matilde Fondo'
'Noelia Ocampo'
'Ana M. García-Deibe'
'Eliseo Ruíz'
'Javier Tercero'
'Jesús Sanmartín'
_publ_section_title
;
Discovering the Complex Chemistry of a Simple NiII/H3L System:
Magnetostructural Characterization and DFT Calculations of Di- and
Polynuclear Nickel(II) Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9861
_journal_page_last               9873
_journal_paper_doi               10.1021/ic9014916
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H34 N4 Ni2 O6, 1.75 (H2 O)'
_chemical_formula_sum            'C34 H37.5 N4 Ni2 O7.75'
_chemical_formula_weight         743.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.021(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5342(19)
_cell_length_b                   21.469(4)
_cell_length_c                   14.727(2)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.79
_cell_volume                     3566.8(10)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Saint'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25384
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.937499
_exptl_absorpt_correction_T_min  0.663667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1550
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1191P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                4287
_reflns_number_total             7234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9014916_si_001_1.cif
_cod_data_source_block           4.1.75H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3566.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C34 H37.50 N4 Ni2 O7.75'
_cod_database_code               4303420
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni11 Ni 0.75731(6) 0.23733(3) 0.48840(4) 0.0371(2) Uani 1 1 d . . .
Ni12 Ni 0.84698(6) 0.36971(3) 0.54357(5) 0.0405(2) Uani 1 1 d . . .
O101 O 0.6542(3) 0.21416(17) 0.5754(2) 0.0474(9) Uani 1 1 d . . .
O102 O 0.7722(3) 0.39593(18) 0.6497(3) 0.0529(10) Uani 1 1 d . . .
O103 O 0.8850(3) 0.27954(15) 0.5910(2) 0.0384(8) Uani 1 1 d . . .
N101 N 0.8259(4) 0.15139(19) 0.4933(3) 0.0443(10) Uani 1 1 d . . .
N102 N 0.9974(4) 0.4128(2) 0.6020(3) 0.0524(12) Uani 1 1 d . . .
N103 N 0.8724(4) 0.25265(19) 0.3907(3) 0.0397(10) Uani 1 1 d . . .
N104 N 0.9406(4) 0.35149(19) 0.4316(3) 0.0422(10) Uani 1 1 d . . .
O11 O 0.6956(3) 0.32856(15) 0.4783(2) 0.0402(8) Uani 1 1 d . . .
O11W O 0.6200(4) 0.2065(2) 0.3723(3) 0.0628(11) Uani 1 1 d . . .
H1W1 H 0.6154 0.1970 0.3077 0.080 Uiso 1 1 d . . .
H1W2 H 0.5581 0.1884 0.3832 0.080 Uiso 1 1 d . . .
C10 C 0.5920(5) 0.3557(2) 0.4565(3) 0.0391(11) Uani 1 1 d . . .
C11 C 0.4864(5) 0.3210(3) 0.4475(4) 0.0518(14) Uani 1 1 d . . .
H11 H 0.4908 0.2785 0.4596 0.062 Uiso 1 1 calc R . .
C12 C 0.3780(5) 0.3485(3) 0.4213(4) 0.0610(16) Uani 1 1 d . . .
H12 H 0.3104 0.3243 0.4176 0.073 Uiso 1 1 calc R . .
C13 C 0.3653(5) 0.4119(3) 0.3999(4) 0.0581(16) Uani 1 1 d . . .
H13 H 0.2907 0.4296 0.3801 0.070 Uiso 1 1 calc R . .
C14 C 0.4646(5) 0.4463(3) 0.4090(4) 0.0539(15) Uani 1 1 d . . .
H14 H 0.4575 0.4886 0.3951 0.065 Uiso 1 1 calc R . .
C15 C 0.5793(5) 0.4208(2) 0.4390(4) 0.0421(12) Uani 1 1 d . . .
C16 C 0.6768(5) 0.4627(3) 0.4466(4) 0.0505(14) Uani 1 1 d . . .
H16 H 0.6570 0.5034 0.4278 0.061 Uiso 1 1 calc R . .
O12 O 0.7833(3) 0.45289(17) 0.4745(3) 0.0532(10) Uani 1 1 d . . .
C100 C 0.6386(5) 0.1588(3) 0.6067(4) 0.0475(13) Uani 1 1 d . . .
C101 C 0.5535(6) 0.1511(3) 0.6627(4) 0.0617(17) Uani 1 1 d . . .
H101 H 0.5120 0.1858 0.6767 0.074 Uiso 1 1 calc R . .
C102 C 0.5307(7) 0.0935(4) 0.6972(5) 0.087(2) Uani 1 1 d . . .
H102 H 0.4724 0.0896 0.7320 0.104 Uiso 1 1 calc R . .
C103 C 0.5949(9) 0.0407(4) 0.6800(7) 0.115(3) Uani 1 1 d . . .
H103 H 0.5810 0.0020 0.7041 0.138 Uiso 1 1 calc R . .
C104 C 0.6785(8) 0.0475(3) 0.6270(6) 0.097(3) Uani 1 1 d . . .
H104 H 0.7213 0.0127 0.6156 0.116 Uiso 1 1 calc R . .
C105 C 0.7018(6) 0.1044(3) 0.5896(4) 0.0581(16) Uani 1 1 d . . .
C106 C 0.7912(6) 0.1039(3) 0.5343(4) 0.0545(14) Uani 1 1 d . . .
H106 H 0.8272 0.0659 0.5275 0.065 Uiso 1 1 calc R . .
C107 C 0.9157(5) 0.1435(2) 0.4370(4) 0.0485(13) Uani 1 1 d . . .
H10A H 0.9119 0.1014 0.4124 0.058 Uiso 1 1 calc R . .
H10B H 0.9940 0.1498 0.4754 0.058 Uiso 1 1 calc R . .
C108 C 0.8947(5) 0.1894(2) 0.3587(4) 0.0476(13) Uani 1 1 d . . .
H10C H 0.9634 0.1904 0.3303 0.057 Uiso 1 1 calc R . .
H10D H 0.8271 0.1761 0.3119 0.057 Uiso 1 1 calc R . .
C109 C 0.8120(5) 0.2942(3) 0.3121(4) 0.0504(14) Uani 1 1 d . . .
H10E H 0.7272 0.2956 0.3088 0.061 Uiso 1 1 calc R . .
H10F H 0.8265 0.2796 0.2532 0.061 Uiso 1 1 calc R . .
C110 C 0.8681(5) 0.3585(3) 0.3365(4) 0.0531(15) Uani 1 1 d . . .
H11A H 0.9173 0.3701 0.2932 0.064 Uiso 1 1 calc R . .
H11B H 0.8074 0.3900 0.3350 0.064 Uiso 1 1 calc R . .
C111 C 1.0389(5) 0.3979(3) 0.4501(5) 0.0591(16) Uani 1 1 d . . .
H11C H 1.0084 0.4381 0.4262 0.071 Uiso 1 1 calc R . .
H11D H 1.0994 0.3855 0.4168 0.071 Uiso 1 1 calc R . .
C112 C 1.0943(5) 0.4045(3) 0.5508(5) 0.0623(17) Uani 1 1 d . . .
H11E H 1.1401 0.3676 0.5728 0.075 Uiso 1 1 calc R . .
H11F H 1.1469 0.4402 0.5604 0.075 Uiso 1 1 calc R . .
C113 C 1.0112(6) 0.4516(3) 0.6704(4) 0.0611(17) Uani 1 1 d . . .
H113 H 1.0844 0.4713 0.6867 0.073 Uiso 1 1 calc R . .
C114 C 0.9240(6) 0.4672(3) 0.7240(4) 0.0551(15) Uani 1 1 d . . .
C115 C 0.9564(7) 0.5129(3) 0.7911(5) 0.074(2) Uani 1 1 d . . .
H115 H 1.0321 0.5300 0.7998 0.089 Uiso 1 1 calc R . .
C116 C 0.8821(9) 0.5335(3) 0.8441(5) 0.088(3) Uani 1 1 d . . .
H116 H 0.9053 0.5651 0.8873 0.105 Uiso 1 1 calc R . .
C117 C 0.7694(8) 0.5065(3) 0.8329(5) 0.085(2) Uani 1 1 d . . .
H117 H 0.7179 0.5197 0.8699 0.102 Uiso 1 1 calc R . .
C118 C 0.7343(6) 0.4606(3) 0.7676(4) 0.0614(17) Uani 1 1 d . . .
H118 H 0.6591 0.4433 0.7611 0.074 Uiso 1 1 calc R . .
C119 C 0.8101(6) 0.4394(2) 0.7108(4) 0.0510(14) Uani 1 1 d . . .
C120 C 0.9840(4) 0.2865(2) 0.4297(3) 0.0416(12) Uani 1 1 d . . .
H120 H 1.0358 0.2842 0.3848 0.050 Uiso 1 1 calc R . .
C121 C 1.0495(5) 0.2609(2) 0.5195(4) 0.0417(12) Uani 1 1 d . . .
C122 C 1.1632(5) 0.2375(3) 0.5255(4) 0.0541(14) Uani 1 1 d . . .
H122 H 1.1991 0.2406 0.4747 0.065 Uiso 1 1 calc R . .
C123 C 1.2237(6) 0.2095(4) 0.6069(5) 0.077(2) Uani 1 1 d . . .
H123 H 1.2990 0.1929 0.6105 0.092 Uiso 1 1 calc R . .
C124 C 1.1705(6) 0.2068(4) 0.6814(5) 0.080(2) Uani 1 1 d . . .
H124 H 1.2109 0.1888 0.7364 0.095 Uiso 1 1 calc R . .
C125 C 1.0582(6) 0.2300(3) 0.6767(4) 0.0605(16) Uani 1 1 d . . .
H125 H 1.0239 0.2268 0.7284 0.073 Uiso 1 1 calc R . .
C126 C 0.9942(5) 0.2585(2) 0.5959(3) 0.0403(12) Uani 1 1 d . . .
O2W O 0.6162(4) 0.31200(19) 0.6876(3) 0.0590(11) Uani 1 1 d . . .
H2WA H 0.6139 0.2842 0.6469 0.080 Uiso 1 1 d . . .
H2WB H 0.6611 0.3457 0.6629 0.080 Uiso 1 1 d . . .
O3W O 0.4060(10) 0.1166(5) 0.1571(8) 0.102(3) Uiso 0.50 1 d P . .
H3W1 H 0.3802 0.1460 0.1983 0.080 Uiso 0.50 1 d P . .
H3W2 H 0.4707 0.1384 0.1665 0.080 Uiso 0.50 1 d P . .
O4W O 1.393(2) 0.3607(12) 0.9126(17) 0.107(8) Uiso 0.25 1 d P . .
H4W1 H 1.3202 0.3602 0.8685 0.080 Uiso 0.25 1 d P . .
H4W2 H 1.4548 0.3411 0.9010 0.080 Uiso 0.25 1 d P . .
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
O101 Ni11 N101 91.80(16) . . ?
O101 Ni11 O11 92.30(14) . . ?
N101 Ni11 O11 175.83(16) . . ?
O101 Ni11 O103 93.98(14) . . ?
N101 Ni11 O103 99.23(16) . . ?
O11 Ni11 O103 79.74(14) . . ?
O101 Ni11 N103 174.17(15) . . ?
N101 Ni11 N103 82.65(17) . . ?
O11 Ni11 N103 93.27(14) . . ?
O103 Ni11 N103 88.70(14) . . ?
O101 Ni11 O11W 89.69(15) . . ?
N101 Ni11 O11W 88.01(18) . . ?
O11 Ni11 O11W 92.76(16) . . ?
O103 Ni11 O11W 171.76(15) . . ?
N103 Ni11 O11W 88.33(15) . . ?
N102 Ni12 O11 176.96(17) . . ?
N102 Ni12 O102 90.58(18) . . ?
O11 Ni12 O102 91.39(14) . . ?
N102 Ni12 O103 100.59(16) . . ?
O11 Ni12 O103 81.52(14) . . ?
O102 Ni12 O103 95.42(14) . . ?
N102 Ni12 O12 89.99(17) . . ?
O11 Ni12 O12 87.75(14) . . ?
O102 Ni12 O12 88.60(16) . . ?
O103 Ni12 O12 168.62(15) . . ?
N102 Ni12 N104 83.50(18) . . ?
O11 Ni12 N104 94.40(15) . . ?
O102 Ni12 N104 173.16(15) . . ?
O103 Ni12 N104 89.06(14) . . ?
O12 Ni12 N104 87.97(15) . . ?
C100 O101 Ni11 127.1(4) . . ?
C119 O102 Ni12 126.6(4) . . ?
C126 O103 Ni12 118.0(3) . . ?
C126 O103 Ni11 114.3(3) . . ?
Ni12 O103 Ni11 95.40(14) . . ?
C106 N101 C107 119.9(5) . . ?
C106 N101 Ni11 125.8(4) . . ?
C107 N101 Ni11 114.0(3) . . ?
C113 N102 C112 119.4(5) . . ?
C113 N102 Ni12 126.2(4) . . ?
C112 N102 Ni12 113.8(4) . . ?
C108 N103 C120 112.2(4) . . ?
C108 N103 C109 112.5(4) . . ?
C120 N103 C109 103.4(4) . . ?
C108 N103 Ni11 104.0(3) . . ?
C120 N103 Ni11 114.6(3) . . ?
C109 N103 Ni11 110.4(3) . . ?
C110 N104 C120 101.8(4) . . ?
C110 N104 C111 111.3(4) . . ?
C120 N104 C111 112.6(4) . . ?
C110 N104 Ni12 115.1(3) . . ?
C120 N104 Ni12 113.8(3) . . ?
C111 N104 Ni12 102.6(3) . . ?
C10 O11 Ni12 125.4(3) . . ?
C10 O11 Ni11 136.0(3) . . ?
Ni12 O11 Ni11 97.44(15) . . ?
Ni11 O11W H1W1 136.1 . . ?
Ni11 O11W H1W2 119.3 . . ?
H1W1 O11W H1W2 102.3 . . ?
O11 C10 C11 121.0(5) . . ?
O11 C10 C15 122.4(4) . . ?
C11 C10 C15 116.6(5) . . ?
C12 C11 C10 121.4(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 122.2(6) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 117.7(5) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C15 122.6(5) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C10 119.4(5) . . ?
C14 C15 C16 116.8(5) . . ?
C10 C15 C16 123.8(5) . . ?
O12 C16 C15 129.4(5) . . ?
O12 C16 H16 115.3 . . ?
C15 C16 H16 115.3 . . ?
C16 O12 Ni12 122.0(3) . . ?
O101 C100 C101 118.4(5) . . ?
O101 C100 C105 124.9(5) . . ?
C101 C100 C105 116.8(5) . . ?
C102 C101 C100 121.7(7) . . ?
C102 C101 H101 119.2 . . ?
C100 C101 H101 119.2 . . ?
C101 C102 C103 120.5(7) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C104 C103 C102 118.4(7) . . ?
C104 C103 H103 120.8 . . ?
C102 C103 H103 120.8 . . ?
C103 C104 C105 122.6(8) . . ?
C103 C104 H104 118.7 . . ?
C105 C104 H104 118.7 . . ?
C104 C105 C100 120.1(6) . . ?
C104 C105 C106 116.0(6) . . ?
C100 C105 C106 123.9(5) . . ?
N101 C106 C105 126.0(5) . . ?
N101 C106 H106 117.0 . . ?
C105 C106 H106 117.0 . . ?
N101 C107 C108 109.8(4) . . ?
N101 C107 H10A 109.7 . . ?
C108 C107 H10A 109.7 . . ?
N101 C107 H10B 109.7 . . ?
C108 C107 H10B 109.7 . . ?
H10A C107 H10B 108.2 . . ?
N103 C108 C107 111.8(4) . . ?
N103 C108 H10C 109.3 . . ?
C107 C108 H10C 109.3 . . ?
N103 C108 H10D 109.3 . . ?
C107 C108 H10D 109.3 . . ?
H10C C108 H10D 107.9 . . ?
N103 C109 C110 104.3(4) . . ?
N103 C109 H10E 110.9 . . ?
C110 C109 H10E 110.9 . . ?
N103 C109 H10F 110.9 . . ?
C110 C109 H10F 110.9 . . ?
H10E C109 H10F 108.9 . . ?
N104 C110 C109 104.9(4) . . ?
N104 C110 H11A 110.8 . . ?
C109 C110 H11A 110.8 . . ?
N104 C110 H11B 110.8 . . ?
C109 C110 H11B 110.8 . . ?
H11A C110 H11B 108.8 . . ?
N104 C111 C112 113.4(4) . . ?
N104 C111 H11C 108.9 . . ?
C112 C111 H11C 108.9 . . ?
N104 C111 H11D 108.9 . . ?
C112 C111 H11D 108.9 . . ?
H11C C111 H11D 107.7 . . ?
N102 C112 C111 107.7(5) . . ?
N102 C112 H11E 110.2 . . ?
C111 C112 H11E 110.2 . . ?
N102 C112 H11F 110.2 . . ?
C111 C112 H11F 110.2 . . ?
H11E C112 H11F 108.5 . . ?
N102 C113 C114 126.2(5) . . ?
N102 C113 H113 116.9 . . ?
C114 C113 H113 116.9 . . ?
C115 C114 C119 120.0(6) . . ?
C115 C114 C113 116.0(6) . . ?
C119 C114 C113 124.0(5) . . ?
C116 C115 C114 122.3(7) . . ?
C116 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
C115 C116 C117 118.9(7) . . ?
C115 C116 H116 120.6 . . ?
C117 C116 H116 120.6 . . ?
C118 C117 C116 120.6(7) . . ?
C118 C117 H117 119.7 . . ?
C116 C117 H117 119.7 . . ?
C117 C118 C119 121.2(7) . . ?
C117 C118 H118 119.4 . . ?
C119 C118 H118 119.4 . . ?
O102 C119 C118 118.7(6) . . ?
O102 C119 C114 124.3(5) . . ?
C118 C119 C114 117.1(5) . . ?
C121 C120 N104 116.2(4) . . ?
C121 C120 N103 113.8(4) . . ?
N104 C120 N103 101.4(4) . . ?
C121 C120 H120 108.3 . . ?
N104 C120 H120 108.3 . . ?
N103 C120 H120 108.3 . . ?
C122 C121 C126 121.0(5) . . ?
C122 C121 C120 119.2(5) . . ?
C126 C121 C120 119.7(5) . . ?
C121 C122 C123 120.6(6) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C124 C123 C122 118.8(6) . . ?
C124 C123 H123 120.6 . . ?
C122 C123 H123 120.6 . . ?
C123 C124 C125 121.4(6) . . ?
C123 C124 H124 119.3 . . ?
C125 C124 H124 119.3 . . ?
C124 C125 C126 121.5(6) . . ?
C124 C125 H125 119.2 . . ?
C126 C125 H125 119.2 . . ?
O103 C126 C125 121.3(5) . . ?
O103 C126 C121 121.9(4) . . ?
C125 C126 C121 116.7(5) . . ?
H2WA O2W H2WB 101.3 . . ?
H3W1 O3W H3W2 85.1 . . ?
H4W1 O4W H4W2 120.2 . . ?
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
Ni11 O101 1.985(3) . ?
Ni11 N101 2.003(4) . ?
Ni11 O11 2.079(3) . ?
Ni11 O103 2.085(3) . ?
Ni11 N103 2.177(4) . ?
Ni11 O11W 2.178(4) . ?
Ni12 N102 1.996(5) . ?
Ni12 O11 2.013(3) . ?
Ni12 O102 2.017(4) . ?
Ni12 O103 2.074(3) . ?
Ni12 O12 2.110(4) . ?
Ni12 N104 2.187(4) . ?
O101 C100 1.301(6) . ?
O102 C119 1.307(6) . ?
O103 C126 1.326(6) . ?
N101 C106 1.289(7) . ?
N101 C107 1.464(7) . ?
N102 C113 1.292(7) . ?
N102 C112 1.484(7) . ?
N103 C108 1.477(7) . ?
N103 C120 1.486(7) . ?
N103 C109 1.511(6) . ?
N104 C110 1.482(7) . ?
N104 C120 1.485(6) . ?
N104 C111 1.491(7) . ?
O11 C10 1.309(6) . ?
O11W H1W1 0.9639 . ?
O11W H1W2 0.8561 . ?
C10 C11 1.410(7) . ?
C10 C15 1.423(7) . ?
C11 C12 1.363(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.347(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.415(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.426(7) . ?
C16 O12 1.229(6) . ?
C16 H16 0.9300 . ?
C100 C101 1.417(8) . ?
C100 C105 1.425(8) . ?
C101 C102 1.384(10) . ?
C101 H101 0.9300 . ?
C102 C103 1.406(12) . ?
C102 H102 0.9300 . ?
C103 C104 1.369(10) . ?
C103 H103 0.9300 . ?
C104 C105 1.389(8) . ?
C104 H104 0.9300 . ?
C105 C106 1.441(8) . ?
C106 H106 0.9300 . ?
C107 C108 1.499(7) . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C108 H10C 0.9700 . ?
C108 H10D 0.9700 . ?
C109 C110 1.534(8) . ?
C109 H10E 0.9700 . ?
C109 H10F 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.494(9) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C113 C114 1.441(9) . ?
C113 H113 0.9300 . ?
C114 C115 1.388(8) . ?
C114 C119 1.418(8) . ?
C115 C116 1.348(10) . ?
C115 H115 0.9300 . ?
C116 C117 1.401(11) . ?
C116 H116 0.9300 . ?
C117 C118 1.378(9) . ?
C117 H117 0.9300 . ?
C118 C119 1.407(8) . ?
C118 H118 0.9300 . ?
C120 C121 1.484(7) . ?
C120 H120 0.9800 . ?
C121 C122 1.390(7) . ?
C121 C126 1.404(7) . ?
C122 C123 1.393(9) . ?
C122 H122 0.9300 . ?
C123 C124 1.365(9) . ?
C123 H123 0.9300 . ?
C124 C125 1.377(8) . ?
C124 H124 0.9300 . ?
C125 C126 1.403(7) . ?
C125 H125 0.9300 . ?
O2W H2WA 0.8427 . ?
O2W H2WB 1.0010 . ?
O3W H3W1 0.9645 . ?
O3W H3W2 0.8671 . ?
O4W H4W1 0.9485 . ?
O4W H4W2 0.8739 . ?
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
O11W H1W1 O2W 0.96 1.78 2.740(5) 173.1 4_565
O11W H1W2 O4W 0.86 2.29 3.15(3) 179.6 4_465
O2W H2WA O101 0.84 1.95 2.764(5) 163.0 .
O2W H2WB O102 1.00 1.72 2.685(5) 161.8 .
O3W H3W2 O2W 0.87 1.96 2.824(12) 179.7 4_565
O4W H4W2 O11W 0.87 2.28 3.15(3) 177.8 4_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
N101 Ni11 O101 C100 -7.3(4) . . . . ?
O11 Ni11 O101 C100 173.5(4) . . . . ?
O103 Ni11 O101 C100 -106.7(4) . . . . ?
O11W Ni11 O101 C100 80.7(4) . . . . ?
N102 Ni12 O102 C119 16.2(4) . . . . ?
O11 Ni12 O102 C119 -161.4(4) . . . . ?
O103 Ni12 O102 C119 116.9(4) . . . . ?
O12 Ni12 O102 C119 -73.7(4) . . . . ?
N102 Ni12 O103 C126 -38.3(4) . . . . ?
O11 Ni12 O103 C126 139.5(3) . . . . ?
O102 Ni12 O103 C126 -129.9(3) . . . . ?
O12 Ni12 O103 C126 119.9(7) . . . . ?
N104 Ni12 O103 C126 45.0(3) . . . . ?
N102 Ni12 O103 Ni11 -159.41(17) . . . . ?
O11 Ni12 O103 Ni11 18.38(13) . . . . ?
O102 Ni12 O103 Ni11 108.98(15) . . . . ?
O12 Ni12 O103 Ni11 -1.3(8) . . . . ?
N104 Ni12 O103 Ni11 -76.21(15) . . . . ?
O101 Ni11 O103 C126 126.5(3) . . . . ?
N101 Ni11 O103 C126 34.0(3) . . . . ?
O11 Ni11 O103 C126 -141.9(3) . . . . ?
N103 Ni11 O103 C126 -48.3(3) . . . . ?
O101 Ni11 O103 Ni12 -109.50(14) . . . . ?
N101 Ni11 O103 Ni12 158.02(15) . . . . ?
O11 Ni11 O103 Ni12 -17.87(12) . . . . ?
N103 Ni11 O103 Ni12 75.69(15) . . . . ?
O101 Ni11 N101 C106 6.6(5) . . . . ?
O103 Ni11 N101 C106 100.9(5) . . . . ?
N103 Ni11 N101 C106 -171.6(5) . . . . ?
O11W Ni11 N101 C106 -83.0(5) . . . . ?
O101 Ni11 N101 C107 -179.1(4) . . . . ?
O103 Ni11 N101 C107 -84.8(4) . . . . ?
N103 Ni11 N101 C107 2.7(4) . . . . ?
O11W Ni11 N101 C107 91.2(4) . . . . ?
O102 Ni12 N102 C113 -12.6(5) . . . . ?
O103 Ni12 N102 C113 -108.2(5) . . . . ?
O12 Ni12 N102 C113 76.0(5) . . . . ?
N104 Ni12 N102 C113 164.0(5) . . . . ?
O102 Ni12 N102 C112 176.3(4) . . . . ?
O103 Ni12 N102 C112 80.7(4) . . . . ?
O12 Ni12 N102 C112 -95.1(4) . . . . ?
N104 Ni12 N102 C112 -7.1(4) . . . . ?
N101 Ni11 N103 C108 21.0(3) . . . . ?
O11 Ni11 N103 C108 -159.9(3) . . . . ?
O103 Ni11 N103 C108 120.5(3) . . . . ?
O11W Ni11 N103 C108 -67.2(3) . . . . ?
N101 Ni11 N103 C120 -101.9(3) . . . . ?
O11 Ni11 N103 C120 77.2(3) . . . . ?
O103 Ni11 N103 C120 -2.4(3) . . . . ?
O11W Ni11 N103 C120 169.9(3) . . . . ?
N101 Ni11 N103 C109 141.9(4) . . . . ?
O11 Ni11 N103 C109 -39.0(3) . . . . ?
O103 Ni11 N103 C109 -118.6(3) . . . . ?
O11W Ni11 N103 C109 53.7(3) . . . . ?
N102 Ni12 N104 C110 -138.9(4) . . . . ?
O11 Ni12 N104 C110 38.9(3) . . . . ?
O103 Ni12 N104 C110 120.4(3) . . . . ?
O12 Ni12 N104 C110 -48.6(3) . . . . ?
N102 Ni12 N104 C120 104.2(4) . . . . ?
O11 Ni12 N104 C120 -78.0(3) . . . . ?
O103 Ni12 N104 C120 3.4(3) . . . . ?
O12 Ni12 N104 C120 -165.6(3) . . . . ?
N102 Ni12 N104 C111 -17.8(3) . . . . ?
O11 Ni12 N104 C111 160.0(3) . . . . ?
O103 Ni12 N104 C111 -118.5(3) . . . . ?
O12 Ni12 N104 C111 72.4(3) . . . . ?
O102 Ni12 O11 C10 55.2(4) . . . . ?
O103 Ni12 O11 C10 150.5(4) . . . . ?
O12 Ni12 O11 C10 -33.3(4) . . . . ?
N104 Ni12 O11 C10 -121.1(4) . . . . ?
O102 Ni12 O11 Ni11 -113.78(16) . . . . ?
O103 Ni12 O11 Ni11 -18.51(13) . . . . ?
O12 Ni12 O11 Ni11 157.68(15) . . . . ?
N104 Ni12 O11 Ni11 69.88(16) . . . . ?
O101 Ni11 O11 C10 -54.9(5) . . . . ?
O103 Ni11 O11 C10 -148.6(5) . . . . ?
N103 Ni11 O11 C10 123.3(5) . . . . ?
O11W Ni11 O11 C10 34.9(5) . . . . ?
O101 Ni11 O11 Ni12 112.13(15) . . . . ?
O103 Ni11 O11 Ni12 18.51(13) . . . . ?
N103 Ni11 O11 Ni12 -69.58(16) . . . . ?
O11W Ni11 O11 Ni12 -158.06(15) . . . . ?
Ni12 O11 C10 C11 -153.4(4) . . . . ?
Ni11 O11 C10 C11 10.9(8) . . . . ?
Ni12 O11 C10 C15 27.9(6) . . . . ?
Ni11 O11 C10 C15 -167.9(3) . . . . ?
O11 C10 C11 C12 -177.4(5) . . . . ?
C15 C10 C11 C12 1.3(8) . . . . ?
C13 C14 C15 C10 2.9(8) . . . . ?
C13 C14 C15 C16 -179.3(6) . . . . ?
O11 C10 C15 C14 175.3(5) . . . . ?
C11 C10 C15 C14 -3.5(7) . . . . ?
O11 C10 C15 C16 -2.4(8) . . . . ?
C11 C10 C15 C16 178.9(5) . . . . ?
C14 C15 C16 O12 176.6(6) . . . . ?
C10 C15 C16 O12 -5.7(9) . . . . ?
C15 C16 O12 Ni12 -11.6(8) . . . . ?
N102 Ni12 O12 C16 -157.3(4) . . . . ?
O11 Ni12 O12 C16 24.7(4) . . . . ?
O102 Ni12 O12 C16 -66.7(4) . . . . ?
N104 Ni12 O12 C16 119.2(4) . . . . ?
Ni11 O101 C100 C101 -175.0(4) . . . . ?
Ni11 O101 C100 C105 5.6(8) . . . . ?
O101 C100 C101 C102 178.9(6) . . . . ?
C105 C100 C101 C102 -1.7(9) . . . . ?
C103 C104 C105 C106 -179.2(8) . . . . ?
O101 C100 C105 C104 179.6(7) . . . . ?
C101 C100 C105 C106 -179.9(5) . . . . ?
C107 N101 C106 C105 -178.3(5) . . . . ?
Ni11 N101 C106 C105 -4.3(9) . . . . ?
C104 C105 C106 N101 179.8(7) . . . . ?
C106 N101 C107 C108 148.5(5) . . . . ?
Ni11 N101 C107 C108 -26.2(5) . . . . ?
C120 N103 C108 C107 83.0(5) . . . . ?
C109 N103 C108 C107 -160.9(4) . . . . ?
Ni11 N103 C108 C107 -41.5(5) . . . . ?
N101 C107 C108 N103 46.3(6) . . . . ?
C108 N103 C109 C110 -142.8(4) . . . . ?
C120 N103 C109 C110 -21.5(5) . . . . ?
Ni11 N103 C109 C110 101.5(4) . . . . ?
C120 N104 C110 C109 35.0(5) . . . . ?
C111 N104 C110 C109 155.3(4) . . . . ?
Ni12 N104 C110 C109 -88.5(4) . . . . ?
N103 C109 C110 N104 -8.3(5) . . . . ?
C110 N104 C111 C112 164.7(5) . . . . ?
C120 N104 C111 C112 -81.7(6) . . . . ?
Ni12 N104 C111 C112 41.0(5) . . . . ?
C113 N102 C112 C111 -140.9(5) . . . . ?
Ni12 N102 C112 C111 30.9(6) . . . . ?
N104 C111 C112 N102 -49.2(6) . . . . ?
C112 N102 C113 C114 176.8(5) . . . . ?
Ni12 N102 C113 C114 6.2(9) . . . . ?
N102 C113 C114 C115 -176.4(6) . . . . ?
C113 C114 C115 C116 177.8(6) . . . . ?
Ni12 O102 C119 C118 166.6(4) . . . . ?
Ni12 O102 C119 C114 -13.3(8) . . . . ?
C117 C118 C119 O102 -179.7(6) . . . . ?
C117 C118 C119 C114 0.3(8) . . . . ?
C115 C114 C119 O102 -179.7(5) . . . . ?
C113 C114 C119 O102 1.1(9) . . . . ?
C115 C114 C119 C118 0.3(8) . . . . ?
C113 C114 C119 C118 -178.8(5) . . . . ?
C110 N104 C120 C121 -172.9(4) . . . . ?
C111 N104 C120 C121 67.8(6) . . . . ?
Ni12 N104 C120 C121 -48.4(5) . . . . ?
C110 N104 C120 N103 -49.0(4) . . . . ?
C111 N104 C120 N103 -168.3(4) . . . . ?
Ni12 N104 C120 N103 75.5(4) . . . . ?
C108 N103 C120 C121 -69.4(5) . . . . ?
C109 N103 C120 C121 169.2(4) . . . . ?
Ni11 N103 C120 C121 49.0(5) . . . . ?
C108 N103 C120 N104 165.1(4) . . . . ?
C109 N103 C120 N104 43.6(4) . . . . ?
Ni11 N103 C120 N104 -76.6(4) . . . . ?
N104 C120 C121 C122 -124.2(5) . . . . ?
N103 C120 C121 C122 118.5(5) . . . . ?
N104 C120 C121 C126 58.3(6) . . . . ?
N103 C120 C121 C126 -59.0(6) . . . . ?
C126 C121 C122 C123 1.8(9) . . . . ?
C120 C121 C122 C123 -175.7(6) . . . . ?
Ni12 O103 C126 C125 130.0(5) . . . . ?
Ni11 O103 C126 C125 -119.2(5) . . . . ?
Ni12 O103 C126 C121 -52.9(6) . . . . ?
Ni11 O103 C126 C121 58.0(5) . . . . ?
C124 C125 C126 O103 178.4(6) . . . . ?
C124 C125 C126 C121 1.2(9) . . . . ?
C122 C121 C126 O103 -178.8(5) . . . . ?
C120 C121 C126 O103 -1.3(7) . . . . ?
C122 C121 C126 C125 -1.5(8) . . . . ?
C120 C121 C126 C125 175.9(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127178
