#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/70/7207089.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_7207089
loop_
_publ_author_name
'Jin, Rui-Fang'
'Yang, Shi-Yao'
'Li, Hui-Min'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Effect of ionic radius on the assemblies of first row transition
 metal--5-tert-butylisophthalates--(2,2′-bipyridine or
 phenanthroline) coordination compounds
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1301
_journal_paper_doi               10.1039/c1ce05959a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C88 H88 N8 Ni4 O20'
_chemical_formula_sum            'C88 H88 N8 Ni4 O20'
_chemical_formula_weight         1812.50
_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                97.222(1)
_cell_angle_beta                 97.784(1)
_cell_angle_gamma                107.232(1)
_cell_formula_units_Z            1
_cell_length_a                   9.2982(5)
_cell_length_b                   13.1243(7)
_cell_length_c                   18.0169(10)
_cell_measurement_reflns_used    3801
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.1038
_cell_measurement_theta_min      2.3324
_cell_volume                     2048.41(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12779
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9205
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0599
_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)+(0.0583P)²+0.6002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                7395
_reflns_number_total             9205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05959a.txt
_cod_data_source_block           NiBpy-[Ni(bpy)(tbip)(H2O)]4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207089
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 0.02210(5) 0.24047(3) 0.53286(2) 0.02392(12) Uani 1 1 d . . .
Ni2 Ni 0.32745(5) 0.46816(4) 0.11541(3) 0.02809(13) Uani 1 1 d . . .
O1 O 0.2035(3) 0.1969(2) 0.49658(14) 0.0322(6) Uani 1 1 d . . .
O1W O -0.1266(3) 0.08573(19) 0.49077(15) 0.0324(6) Uani 1 1 d . . .
H1WA H -0.1050 0.0620 0.4509 0.049 Uiso 1 1 calc R . .
H1WB H -0.0994 0.0571 0.5278 0.049 Uiso 1 1 d R . .
O2 O 0.0605(3) 0.2610(2) 0.42062(14) 0.0312(6) Uani 1 1 d . . .
O2W O 0.4851(3) 0.4096(2) 0.06815(17) 0.0445(7) Uani 1 1 d . . .
H2WA H 0.4718 0.4095 0.0222 0.067 Uiso 1 1 calc R . .
H2WB H 0.4712 0.3519 0.0869 0.067 Uiso 1 1 d R . .
O3 O 0.2959(3) 0.3598(2) 0.18609(15) 0.0342(6) Uani 1 1 d . . .
O4 O 0.4062(5) 0.2479(3) 0.1342(2) 0.0735(13) Uani 1 1 d . . .
O5 O 0.5017(3) 0.5852(2) 0.18828(15) 0.0404(7) Uani 1 1 d . . .
O6 O 0.4407(3) 0.6255(2) 0.07652(15) 0.0351(6) Uani 1 1 d . . .
O7 O 0.9648(3) 0.79729(19) 0.36163(14) 0.0310(6) Uani 1 1 d . . .
O8 O 0.9917(3) 0.97337(19) 0.38466(15) 0.0355(6) Uani 1 1 d . . .
N1 N 0.1525(3) 0.3949(2) 0.58602(17) 0.0271(6) Uani 1 1 d . . .
N2 N -0.1429(3) 0.3138(2) 0.53874(16) 0.0254(6) Uani 1 1 d . . .
N3 N 0.1596(4) 0.5208(2) 0.15536(18) 0.0328(7) Uani 1 1 d . . .
N4 N 0.1387(3) 0.3804(2) 0.03481(18) 0.0313(7) Uani 1 1 d . . .
C1 C 0.2448(4) 0.1934(3) 0.3689(2) 0.0259(7) Uani 1 1 d . . .
C2 C 0.2493(4) 0.2465(3) 0.3073(2) 0.0278(7) Uani 1 1 d . . .
H2 H 0.2030 0.3001 0.3044 0.033 Uiso 1 1 calc R . .
C3 C 0.3233(4) 0.2192(3) 0.2502(2) 0.0279(7) Uani 1 1 d . . .
C4 C 0.3841(4) 0.1358(3) 0.2533(2) 0.0299(8) Uani 1 1 d . . .
H4 H 0.4295 0.1158 0.2133 0.036 Uiso 1 1 calc R . .
C5 C 0.3795(4) 0.0805(3) 0.3145(2) 0.0295(8) Uani 1 1 d . . .
C6 C 0.3121(4) 0.1129(3) 0.3727(2) 0.0292(7) Uani 1 1 d . . .
H6 H 0.3118 0.0799 0.4154 0.035 Uiso 1 1 calc R . .
C7 C 0.1659(4) 0.2197(3) 0.4322(2) 0.0265(7) Uani 1 1 d . . .
C8 C 0.3431(4) 0.2795(3) 0.1846(2) 0.0338(8) Uani 1 1 d . . .
C9 C 0.4496(5) -0.0110(3) 0.3153(2) 0.0429(10) Uani 1 1 d . . .
C10 C 0.3791(8) -0.0943(4) 0.2421(3) 0.0768(18) Uani 1 1 d . . .
H10A H 0.2707 -0.1243 0.2397 0.115 Uiso 1 1 calc R . .
H10B H 0.4244 -0.1512 0.2417 0.115 Uiso 1 1 calc R . .
H10C H 0.3980 -0.0596 0.1989 0.115 Uiso 1 1 calc R . .
C11 C 0.6206(6) 0.0360(5) 0.3195(3) 0.0696(16) Uani 1 1 d . . .
H11A H 0.6401 0.0721 0.2770 0.104 Uiso 1 1 calc R . .
H11B H 0.6654 -0.0213 0.3181 0.104 Uiso 1 1 calc R . .
H11C H 0.6649 0.0869 0.3661 0.104 Uiso 1 1 calc R . .
C12 C 0.4226(8) -0.0678(5) 0.3831(3) 0.082(2) Uani 1 1 d . . .
H12A H 0.3145 -0.0991 0.3811 0.123 Uiso 1 1 calc R . .
H12B H 0.4666 -0.0162 0.4294 0.123 Uiso 1 1 calc R . .
H12C H 0.4695 -0.1238 0.3817 0.123 Uiso 1 1 calc R . .
C13 C 0.6453(4) 0.7562(3) 0.1682(2) 0.0269(7) Uani 1 1 d . . .
C14 C 0.7394(4) 0.7718(3) 0.23771(19) 0.0255(7) Uani 1 1 d . . .
H14 H 0.7261 0.7160 0.2658 0.031 Uiso 1 1 calc R . .
C15 C 0.8526(4) 0.8691(3) 0.2656(2) 0.0274(7) Uani 1 1 d . . .
C16 C 0.8724(4) 0.9514(3) 0.2227(2) 0.0314(8) Uani 1 1 d . . .
H16 H 0.9481 1.0175 0.2419 0.038 Uiso 1 1 calc R . .
C17 C 0.7816(4) 0.9375(3) 0.1515(2) 0.0308(8) Uani 1 1 d . A .
C18 C 0.6677(4) 0.8392(3) 0.1253(2) 0.0307(8) Uani 1 1 d . . .
H18 H 0.6048 0.8282 0.0783 0.037 Uiso 1 1 calc R . .
C19 C 0.5217(4) 0.6498(3) 0.1421(2) 0.0316(8) Uani 1 1 d . . .
C20 C 0.9443(4) 0.8826(3) 0.3435(2) 0.0271(7) Uani 1 1 d . . .
C21 C 0.8053(5) 1.0285(4) 0.1045(3) 0.0465(11) Uani 1 1 d . . .
C22 C 0.9823(16) 1.0592(12) 0.0951(8) 0.077(4) Uani 0.50 1 d P A 1
H23A H 1.0010 0.9961 0.0708 0.116 Uiso 0.50 1 calc PR A 1
H23B H 1.0469 1.0848 0.1443 0.116 Uiso 0.50 1 calc PR A 1
H23C H 1.0044 1.1149 0.0645 0.116 Uiso 0.50 1 calc PR A 1
C22' C 0.786(2) 0.9741(12) 0.0173(8) 0.080(5) Uani 0.50 1 d P A 2
H22D H 0.6840 0.9240 0.0006 0.120 Uiso 0.50 1 calc PR A 2
H22E H 0.8589 0.9362 0.0128 0.120 Uiso 0.50 1 calc PR A 2
H22F H 0.8025 1.0294 -0.0137 0.120 Uiso 0.50 1 calc PR A 2
C23 C 0.7173(19) 1.0000(14) 0.0300(9) 0.088(5) Uani 0.50 1 d PU A 1
H22A H 0.6153 1.0014 0.0322 0.133 Uiso 0.50 1 calc PR A 1
H22B H 0.7135 0.9285 0.0080 0.133 Uiso 0.50 1 calc PR A 1
H22C H 0.7634 1.0508 -0.0007 0.133 Uiso 0.50 1 calc PR A 1
C23' C 0.9504(16) 1.1091(10) 0.1236(8) 0.073(4) Uani 0.50 1 d PU A 2
H23D H 0.9580 1.1533 0.1716 0.110 Uiso 0.50 1 calc PR A 2
H23E H 0.9627 1.1535 0.0850 0.110 Uiso 0.50 1 calc PR A 2
H23F H 1.0290 1.0753 0.1273 0.110 Uiso 0.50 1 calc PR A 2
C24 C 0.803(2) 1.1338(10) 0.1535(9) 0.093(4) Uani 0.50 1 d PU A 1
H24A H 0.7026 1.1243 0.1646 0.140 Uiso 0.50 1 calc PR A 1
H24B H 0.8307 1.1928 0.1260 0.140 Uiso 0.50 1 calc PR A 1
H24C H 0.8755 1.1497 0.2002 0.140 Uiso 0.50 1 calc PR A 1
C24' C 0.6695(15) 1.0741(11) 0.1038(8) 0.081(4) Uani 0.50 1 d P A 2
H24D H 0.5748 1.0155 0.0885 0.121 Uiso 0.50 1 calc PR A 2
H24E H 0.6760 1.1237 0.0686 0.121 Uiso 0.50 1 calc PR A 2
H24F H 0.6736 1.1112 0.1538 0.121 Uiso 0.50 1 calc PR A 2
C25 C 0.3005(4) 0.4256(3) 0.6169(2) 0.0364(9) Uani 1 1 d . . .
H34A H 0.3532 0.3758 0.6111 0.044 Uiso 1 1 calc R . .
C26 C 0.3777(5) 0.5273(4) 0.6567(3) 0.0478(11) Uani 1 1 d . . .
H33A H 0.4805 0.5460 0.6787 0.057 Uiso 1 1 calc R . .
C27 C 0.2999(5) 0.6017(4) 0.6636(3) 0.0550(12) Uani 1 1 d . . .
H32A H 0.3505 0.6722 0.6890 0.066 Uiso 1 1 calc R . .
C28 C 0.1479(5) 0.5708(3) 0.6327(3) 0.0429(10) Uani 1 1 d . . .
H31A H 0.0941 0.6202 0.6365 0.051 Uiso 1 1 calc R . .
C29 C 0.0746(4) 0.4654(3) 0.5956(2) 0.0292(7) Uani 1 1 d . . .
C30 C -0.0913(4) 0.4205(3) 0.5674(2) 0.0270(7) Uani 1 1 d . . .
C31 C -0.1898(5) 0.4810(3) 0.5718(2) 0.0385(9) Uani 1 1 d . . .
H28A H -0.1525 0.5550 0.5907 0.046 Uiso 1 1 calc R . .
C32 C -0.3437(5) 0.4293(4) 0.5475(3) 0.0485(11) Uani 1 1 d . . .
H27A H -0.4122 0.4683 0.5503 0.058 Uiso 1 1 calc R . .
C33 C -0.3968(5) 0.3211(4) 0.5193(3) 0.0471(11) Uani 1 1 d . . .
H26A H -0.5012 0.2852 0.5036 0.057 Uiso 1 1 calc R . .
C34 C -0.2925(4) 0.2661(3) 0.5146(2) 0.0354(8) Uani 1 1 d . . .
H25A H -0.3279 0.1928 0.4937 0.042 Uiso 1 1 calc R . .
C35 C 0.1811(6) 0.5937(3) 0.2177(2) 0.0455(10) Uani 1 1 d . . .
H35A H 0.2802 0.6289 0.2442 0.055 Uiso 1 1 calc R . .
C36 C 0.0611(7) 0.6189(4) 0.2442(3) 0.0600(15) Uani 1 1 d . . .
H36A H 0.0788 0.6711 0.2873 0.072 Uiso 1 1 calc R . .
C37 C -0.0840(7) 0.5655(5) 0.2056(3) 0.0662(16) Uani 1 1 d . . .
H37A H -0.1669 0.5802 0.2228 0.079 Uiso 1 1 calc R . .
C38 C -0.1073(6) 0.4904(4) 0.1418(3) 0.0536(12) Uani 1 1 d . . .
H38A H -0.2059 0.4533 0.1152 0.064 Uiso 1 1 calc R . .
C39 C 0.0183(4) 0.4704(3) 0.1173(2) 0.0338(8) Uani 1 1 d . . .
C40 C 0.0054(4) 0.3924(3) 0.0483(2) 0.0328(8) Uani 1 1 d . . .
C41 C -0.1300(5) 0.3351(4) -0.0005(3) 0.0470(11) Uani 1 1 d . . .
H41A H -0.2215 0.3442 0.0093 0.056 Uiso 1 1 calc R . .
C42 C -0.1301(6) 0.2650(4) -0.0632(3) 0.0553(13) Uani 1 1 d . . .
H42A H -0.2212 0.2267 -0.0965 0.066 Uiso 1 1 calc R . .
C43 C 0.0046(6) 0.2516(4) -0.0766(3) 0.0522(12) Uani 1 1 d . . .
H43A H 0.0075 0.2036 -0.1186 0.063 Uiso 1 1 calc R . .
C44 C 0.1359(5) 0.3113(3) -0.0260(2) 0.0433(10) Uani 1 1 d . . .
H44A H 0.2281 0.3026 -0.0349 0.052 Uiso 1 1 calc R . .
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
O7 Ni1 N2 97.67(11) 2_666 .
O7 Ni1 N1 85.64(11) 2_666 .
N2 Ni1 N1 78.94(11) . .
O7 Ni1 O1W 88.99(10) 2_666 .
N2 Ni1 O1W 96.27(11) . .
N1 Ni1 O1W 172.24(10) . .
O7 Ni1 O1 101.10(10) 2_666 .
N2 Ni1 O1 160.02(11) . .
N1 Ni1 O1 95.66(11) . .
O1W Ni1 O1 90.86(10) . .
O7 Ni1 O2 163.52(10) 2_666 .
N2 Ni1 O2 98.78(10) . .
N1 Ni1 O2 96.54(11) . .
O1W Ni1 O2 90.20(10) . .
O1 Ni1 O2 62.46(9) . .
O7 Ni1 C7 132.33(11) 2_666 .
N2 Ni1 C7 129.86(12) . .
N1 Ni1 C7 98.68(11) . .
O1W Ni1 C7 89.07(11) . .
O1 Ni1 C7 31.33(11) . .
O2 Ni1 C7 31.19(10) . .
O3 Ni2 O5 95.75(11) . .
O3 Ni2 N4 95.10(12) . .
O5 Ni2 N4 166.70(12) . .
O3 Ni2 N3 88.47(11) . .
O5 Ni2 N3 93.78(13) . .
N4 Ni2 N3 78.83(13) . .
O3 Ni2 O2W 92.58(11) . .
O5 Ni2 O2W 90.05(12) . .
N4 Ni2 O2W 97.13(12) . .
N3 Ni2 O2W 175.91(13) . .
O3 Ni2 O6 156.56(11) . .
O5 Ni2 O6 60.87(10) . .
N4 Ni2 O6 108.29(11) . .
N3 Ni2 O6 94.39(11) . .
O2W Ni2 O6 86.22(10) . .
O3 Ni2 C19 126.13(12) . .
O5 Ni2 C19 30.40(11) . .
N4 Ni2 C19 138.32(12) . .
N3 Ni2 C19 94.78(12) . .
O2W Ni2 C19 87.80(12) . .
O6 Ni2 C19 30.47(10) . .
C7 O1 Ni1 89.2(2) . .
Ni1 O1W H1WA 109.5 . .
Ni1 O1W H1WB 96.2 . .
H1WA O1W H1WB 112.5 . .
C7 O2 Ni1 87.3(2) . .
Ni2 O2W H2WA 109.5 . .
Ni2 O2W H2WB 98.9 . .
H2WA O2W H2WB 122.8 . .
C8 O3 Ni2 127.0(2) . .
C19 O5 Ni2 94.3(2) . .
C19 O6 Ni2 83.7(2) . .
C20 O7 Ni1 126.0(2) . 2_666
C25 N1 C29 119.1(3) . .
C25 N1 Ni1 125.3(3) . .
C29 N1 Ni1 115.2(2) . .
C34 N2 C30 118.7(3) . .
C34 N2 Ni1 125.7(2) . .
C30 N2 Ni1 115.5(2) . .
C39 N3 C35 119.1(4) . .
C39 N3 Ni2 115.2(3) . .
C35 N3 Ni2 125.5(3) . .
C44 N4 C40 118.3(4) . .
C44 N4 Ni2 126.4(3) . .
C40 N4 Ni2 115.3(3) . .
C2 C1 C6 120.3(3) . .
C2 C1 C7 121.4(3) . .
C6 C1 C7 118.3(3) . .
C3 C2 C1 119.2(3) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C4 C3 C2 119.8(3) . .
C4 C3 C8 118.1(3) . .
C2 C3 C8 122.0(3) . .
C3 C4 C5 121.8(3) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C6 C5 C4 117.4(3) . .
C6 C5 C9 123.0(3) . .
C4 C5 C9 119.7(3) . .
C5 C6 C1 121.4(3) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
O2 C7 O1 120.7(3) . .
O2 C7 C1 120.2(3) . .
O1 C7 C1 119.0(3) . .
O2 C7 Ni1 61.50(17) . .
O1 C7 Ni1 59.45(17) . .
C1 C7 Ni1 173.5(2) . .
O4 C8 O3 125.0(3) . .
O4 C8 C3 118.3(3) . .
O3 C8 C3 116.7(3) . .
C11 C9 C12 108.2(4) . .
C11 C9 C5 108.8(4) . .
C12 C9 C5 112.3(3) . .
C11 C9 C10 109.6(4) . .
C12 C9 C10 108.8(4) . .
C5 C9 C10 109.1(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 119.6(3) . .
C14 C13 C19 117.9(3) . .
C18 C13 C19 122.4(3) . .
C15 C14 C13 120.6(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 119.2(3) . .
C14 C15 C20 117.6(3) . .
C16 C15 C20 123.1(3) . .
C15 C16 C17 121.8(3) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 117.7(3) . .
C18 C17 C21 121.0(4) . .
C16 C17 C21 121.3(3) . .
C17 C18 C13 121.1(3) . .
C17 C18 H18 119.4 . .
C13 C18 H18 119.4 . .
O5 C19 O6 121.2(3) . .
O5 C19 C13 117.1(3) . .
O6 C19 C13 121.7(3) . .
O5 C19 Ni2 55.34(18) . .
O6 C19 Ni2 65.8(2) . .
C13 C19 Ni2 172.5(3) . .
O8 C20 O7 125.5(4) . .
O8 C20 C15 119.1(3) . .
O7 C20 C15 115.4(3) . .
C23' C21 C23 122.6(9) . .
C23' C21 C17 115.4(6) . .
C23 C21 C17 115.5(7) . .
C23' C21 C24' 113.8(9) . .
C23 C21 C24' 71.3(9) . .
C17 C21 C24' 109.1(5) . .
C23' C21 C24 66.9(8) . .
C23 C21 C24 116.6(9) . .
C17 C21 C24 109.7(6) . .
C24' C21 C24 53.0(7) . .
C23' C21 C22' 107.1(9) . .
C17 C21 C22' 107.4(6) . .
C24' C21 C22' 103.1(9) . .
C24 C21 C22' 140.9(8) . .
C23 C21 C22 106.5(9) . .
C17 C21 C22 105.1(6) . .
C24' C21 C22 142.8(7) . .
C24 C21 C22 101.7(8) . .
C22' C21 C22 79.8(8) . .
C21 C22 H23A 109.5 . .
C21 C22 H23B 109.5 . .
C21 C22 H23C 109.5 . .
C21 C22' H22D 109.5 . .
C21 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C21 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C21 C23 H22A 109.5 . .
C21 C23 H22B 109.5 . .
C21 C23 H22C 109.5 . .
C21 C23' H23D 109.5 . .
C21 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C21 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
C21 C24' H24D 109.5 . .
C21 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C21 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
N1 C25 C26 122.5(4) . .
N1 C25 H34A 118.7 . .
C26 C25 H34A 118.7 . .
C25 C26 C27 118.5(4) . .
C25 C26 H33A 120.7 . .
C27 C26 H33A 120.7 . .
C28 C27 C26 119.4(4) . .
C28 C27 H32A 120.3 . .
C26 C27 H32A 120.3 . .
C27 C28 C29 119.3(4) . .
C27 C28 H31A 120.3 . .
C29 C28 H31A 120.3 . .
N1 C29 C28 121.0(4) . .
N1 C29 C30 115.2(3) . .
C28 C29 C30 123.8(3) . .
N2 C30 C31 121.6(3) . .
N2 C30 C29 115.0(3) . .
C31 C30 C29 123.4(3) . .
C32 C31 C30 118.4(4) . .
C32 C31 H28A 120.8 . .
C30 C31 H28A 120.8 . .
C33 C32 C31 120.3(4) . .
C33 C32 H27A 119.9 . .
C31 C32 H27A 119.9 . .
C32 C33 C34 118.4(4) . .
C32 C33 H26A 120.8 . .
C34 C33 H26A 120.8 . .
N2 C34 C33 122.6(4) . .
N2 C34 H25A 118.7 . .
C33 C34 H25A 118.7 . .
N3 C35 C36 122.2(5) . .
N3 C35 H35A 118.9 . .
C36 C35 H35A 118.9 . .
C37 C36 C35 118.4(5) . .
C37 C36 H36A 120.8 . .
C35 C36 H36A 120.8 . .
C36 C37 C38 119.9(5) . .
C36 C37 H37A 120.1 . .
C38 C37 H37A 120.1 . .
C37 C38 C39 118.9(5) . .
C37 C38 H38A 120.5 . .
C39 C38 H38A 120.5 . .
N3 C39 C38 121.5(4) . .
N3 C39 C40 115.5(3) . .
C38 C39 C40 123.1(4) . .
N4 C40 C41 120.7(4) . .
N4 C40 C39 114.9(3) . .
C41 C40 C39 124.5(4) . .
C42 C41 C40 120.1(4) . .
C42 C41 H41A 119.9 . .
C40 C41 H41A 119.9 . .
C41 C42 C43 119.5(4) . .
C41 C42 H42A 120.3 . .
C43 C42 H42A 120.3 . .
C42 C43 C44 117.7(4) . .
C42 C43 H43A 121.1 . .
C44 C43 H43A 121.1 . .
N4 C44 C43 123.8(4) . .
N4 C44 H44A 118.1 . .
C43 C44 H44A 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O7 2.021(2) 2_666
Ni1 N2 2.046(3) .
Ni1 N1 2.059(3) .
Ni1 O1W 2.068(2) .
Ni1 O1 2.092(2) .
Ni1 O2 2.137(2) .
Ni1 C7 2.429(3) .
Ni2 O3 2.009(2) .
Ni2 O5 2.037(3) .
Ni2 N4 2.051(3) .
Ni2 N3 2.061(3) .
Ni2 O2W 2.075(3) .
Ni2 O6 2.267(3) .
Ni2 C19 2.470(4) .
O1 C7 1.263(4) .
O1W H1WA 0.8200 .
O1W H1WB 0.8500 .
O2 C7 1.259(4) .
O2W H2WA 0.8200 .
O2W H2WB 0.8500 .
O3 C8 1.256(4) .
O4 C8 1.239(4) .
O5 C19 1.253(4) .
O6 C19 1.260(4) .
O7 C20 1.264(4) .
O7 Ni1 2.021(2) 2_666
O8 C20 1.242(4) .
N1 C25 1.332(5) .
N1 C29 1.341(4) .
N2 C34 1.329(5) .
N2 C30 1.345(4) .
N3 C39 1.328(5) .
N3 C35 1.331(5) .
N4 C44 1.323(5) .
N4 C40 1.345(5) .
C1 C2 1.381(5) .
C1 C6 1.382(5) .
C1 C7 1.496(4) .
C2 C3 1.380(5) .
C2 H2 0.9300 .
C3 C4 1.377(5) .
C3 C8 1.506(5) .
C4 C5 1.394(5) .
C4 H4 0.9300 .
C5 C6 1.376(5) .
C5 C9 1.527(5) .
C6 H6 0.9300 .
C9 C11 1.513(7) .
C9 C12 1.520(6) .
C9 C10 1.532(7) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.381(5) .
C13 C18 1.396(5) .
C13 C19 1.493(5) .
C14 C15 1.375(5) .
C14 H14 0.9300 .
C15 C16 1.389(5) .
C15 C20 1.500(5) .
C16 C17 1.395(5) .
C16 H16 0.9300 .
C17 C18 1.383(5) .
C17 C21 1.530(5) .
C18 H18 0.9300 .
C21 C23' 1.412(13) .
C21 C23 1.416(16) .
C21 C24' 1.548(11) .
C21 C24 1.550(14) .
C21 C22' 1.605(14) .
C21 C22 1.612(13) .
C22 H23A 0.9600 .
C22 H23B 0.9600 .
C22 H23C 0.9600 .
C22' H22D 0.9600 .
C22' H22E 0.9600 .
C22' H22F 0.9600 .
C23 H22A 0.9600 .
C23 H22B 0.9600 .
C23 H22C 0.9600 .
C23' H23D 0.9600 .
C23' H23E 0.9600 .
C23' H23F 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C24' H24D 0.9600 .
C24' H24E 0.9600 .
C24' H24F 0.9600 .
C25 C26 1.365(6) .
C25 H34A 0.9300 .
C26 C27 1.380(6) .
C26 H33A 0.9300 .
C27 C28 1.365(6) .
C27 H32A 0.9300 .
C28 C29 1.382(5) .
C28 H31A 0.9300 .
C29 C30 1.470(5) .
C30 C31 1.382(5) .
C31 C32 1.372(6) .
C31 H28A 0.9300 .
C32 C33 1.362(6) .
C32 H27A 0.9300 .
C33 C34 1.375(5) .
C33 H26A 0.9300 .
C34 H25A 0.9300 .
C35 C36 1.381(6) .
C35 H35A 0.9300 .
C36 C37 1.363(8) .
C36 H36A 0.9300 .
C37 C38 1.364(7) .
C37 H37A 0.9300 .
C38 C39 1.386(5) .
C38 H38A 0.9300 .
C39 C40 1.474(5) .
C40 C41 1.377(6) .
C41 C42 1.363(7) .
C41 H41A 0.9300 .
C42 C43 1.364(7) .
C42 H42A 0.9300 .
C43 C44 1.375(6) .
C43 H43A 0.9300 .
C44 H44A 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
O2W H2WB O4 0.85 1.70 2.532(4) 164.4 .
O1W H1WA O8 0.82 2.04 2.804(4) 155.5 1_445
O1W H1WB O8 0.85 1.90 2.732(4) 164.7 2_666
O2W H2WA O6 0.82 2.11 2.803(4) 142.4 2_665
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
O7 Ni1 O1 C7 175.9(2) 2_666
N2 Ni1 O1 C7 -24.4(4) .
N1 Ni1 O1 C7 -97.4(2) .
O1W Ni1 O1 C7 86.8(2) .
O2 Ni1 O1 C7 -3.0(2) .
O7 Ni1 O2 C7 -0.8(5) 2_666
N2 Ni1 O2 C7 175.7(2) .
N1 Ni1 O2 C7 96.0(2) .
O1W Ni1 O2 C7 -87.9(2) .
O1 Ni1 O2 C7 3.0(2) .
O5 Ni2 O3 C8 -100.7(3) .
N4 Ni2 O3 C8 87.0(3) .
N3 Ni2 O3 C8 165.7(3) .
O2W Ni2 O3 C8 -10.4(3) .
O6 Ni2 O3 C8 -96.8(4) .
C19 Ni2 O3 C8 -99.5(3) .
O3 Ni2 O5 C19 178.2(2) .
N4 Ni2 O5 C19 -37.3(6) .
N3 Ni2 O5 C19 -93.0(2) .
O2W Ni2 O5 C19 85.6(2) .
O6 Ni2 O5 C19 -0.1(2) .
O3 Ni2 O6 C19 -4.3(4) .
O5 Ni2 O6 C19 0.1(2) .
N4 Ni2 O6 C19 171.6(2) .
N3 Ni2 O6 C19 92.0(2) .
O2W Ni2 O6 C19 -92.1(2) .
O7 Ni1 N1 C25 72.2(3) 2_666
N2 Ni1 N1 C25 170.9(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354045
