#------------------------------------------------------------------------------
#$Date: 2021-12-11 04:44:16 +0200 (Sat, 11 Dec 2021) $
#$Revision: 271339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/24/2022486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022486
loop_
_publ_author_name
'Li, Shao-Dong'
'Su, Feng'
'Zhou, Cheng-Yong'
'Hu, Qi-Long'
'Li, Ya-Qi'
'Wang, Zhi-Jun'
_publ_section_title
;
 Syntheses, structures and magnetic properties of two CoII/NiII
 isostructural coordination polymers based on an asymmetric semirigid
 tricarboxylate ligand
;
_journal_coeditor_code           EF3025
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621012973
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni (C15 H8 O7) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C27 H18 N2 Ni O8'
_chemical_formula_sum            'C27 H18 N2 Ni O8'
_chemical_formula_weight         557.14
_chemical_name_systematic
Poly[aqua[μ₃-2-(4-carboxyphenoxy)terephthalato-κ³O¹:O⁴:O^4'^](1,10-phenanthroline-κ²N,N')nickel(II)]
_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
_cell_angle_alpha                90
_cell_angle_beta                 113.689(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6277(8)
_cell_length_b                   20.8495(14)
_cell_length_c                   11.0075(9)
_cell_measurement_reflns_used    5514
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.73
_cell_volume                     2443.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
pubCIF (Westrip, 2010) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         2.734
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            aquamarine
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0694
_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)+(0.0600P)²+3.4853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                3548
_reflns_number_total             6067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ef3025sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022486
_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   0.848
_shelx_estimated_absorpt_t_max   0.883
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.08533(5) 0.45754(2) 0.37523(5) 0.01871(16) Uani d 1 . .
C C1 -0.0563(4) 0.41018(18) 0.5405(4) 0.0199(9) Uani d 1 . .
C C2 -0.0731(4) 0.34262(18) 0.5781(4) 0.0205(9) Uani d 1 . .
C C3 -0.0135(4) 0.29299(18) 0.5421(4) 0.0226(9) Uani d 1 . .
H H3 0.0315 0.3013 0.4905 0.027 Uiso calc 1 . .
C C4 -0.1398(4) 0.32910(19) 0.6544(4) 0.0257(10) Uani d 1 . .
H H4 -0.1823 0.3620 0.6760 0.031 Uiso calc 1 . .
C C5 -0.0212(3) 0.23146(17) 0.5830(4) 0.0190(8) Uani d 1 . .
C C6 -0.0822(4) 0.21841(18) 0.6659(4) 0.0209(9) Uani d 1 . .
C C7 -0.1444(4) 0.26792(18) 0.6990(4) 0.0234(9) Uani d 1 . .
H H7 -0.1890 0.2597 0.7511 0.028 Uiso calc 1 . .
C C8 0.1452(4) 0.1799(2) 0.5483(5) 0.0318(11) Uani d 1 . .
C C9 0.1675(5) 0.1527(3) 0.4461(6) 0.0609(17) Uani d 1 . .
H H9 0.1009 0.1385 0.3703 0.073 Uiso calc 1 . .
C C10 0.2412(4) 0.2015(2) 0.6608(5) 0.0440(13) Uani d 1 . .
H H10 0.2256 0.2201 0.7294 0.053 Uiso calc 1 . .
C C11 0.3648(5) 0.1945(2) 0.6692(6) 0.0507(14) Uani d 1 . .
H H11 0.4324 0.2084 0.7444 0.061 Uiso calc 1 . .
C C12 0.2881(6) 0.1467(4) 0.4566(7) 0.077(2) Uani d 1 . .
H H12 0.3037 0.1283 0.3877 0.093 Uiso calc 1 . .
C C13 0.3850(5) 0.1673(3) 0.5670(7) 0.0555(16) Uani d 1 . .
C C14 0.5198(7) 0.1553(3) 0.5773(8) 0.0716(19) Uani d 1 . .
C C15 0.3141(5) 0.3849(2) 0.5728(5) 0.0430(13) Uani d 1 . .
H H15 0.2636 0.3738 0.6170 0.052 Uiso calc 1 . .
C C16 0.4373(5) 0.3625(3) 0.6225(7) 0.0656(18) Uani d 1 . .
H H16 0.4685 0.3369 0.6979 0.079 Uiso calc 1 . .
C C17 0.5110(5) 0.3790(3) 0.5576(7) 0.070(2) Uani d 1 . .
H H17 0.5934 0.3644 0.5889 0.084 Uiso calc 1 . .
C C18 0.4643(4) 0.4177(3) 0.4448(6) 0.0464(14) Uani d 1 . .
C C19 0.3395(4) 0.4366(2) 0.4016(5) 0.0324(11) Uani d 1 . .
C C20 0.5348(6) 0.4398(3) 0.3713(8) 0.073(2) Uani d 1 . .
H H20 0.6192 0.4289 0.4007 0.087 Uiso calc 1 . .
C C21 0.4829(6) 0.4753(4) 0.2629(8) 0.072(2) Uani d 1 . .
H H21 0.5311 0.4877 0.2171 0.087 Uiso calc 1 . .
C C22 0.2830(4) 0.4747(2) 0.2844(5) 0.0325(11) Uani d 1 . .
C C23 0.3544(5) 0.4948(3) 0.2148(6) 0.0486(14) Uani d 1 . .
C C24 0.2949(7) 0.5329(3) 0.1031(7) 0.0681(19) Uani d 1 . .
H H24 0.3385 0.5470 0.0535 0.082 Uiso calc 1 . .
C C25 0.1725(7) 0.5493(3) 0.0674(6) 0.0639(18) Uani d 1 . .
H H25 0.1322 0.5752 -0.0064 0.077 Uiso calc 1 . .
C C26 0.1077(5) 0.5273(2) 0.1409(5) 0.0406(12) Uani d 1 . .
H H26 0.0239 0.5390 0.1147 0.049 Uiso calc 1 . .
C C27 -0.0750(4) 0.15270(19) 0.7252(4) 0.0226(9) Uani d 1 . .
N N1 0.2658(3) 0.42114(16) 0.4663(4) 0.0278(8) Uani d 1 . .
N N2 0.1600(3) 0.49065(16) 0.2466(3) 0.0277(8) Uani d 1 . .
O O1 -0.1361(2) 0.45146(12) 0.5360(3) 0.0241(6) Uani d 1 . .
O O2 0.0436(3) 0.42059(12) 0.5242(3) 0.0243(6) Uani d 1 . .
O O3 -0.1738(3) 0.12863(14) 0.7263(3) 0.0381(8) Uani d 1 . .
O O4 0.0307(2) 0.12674(12) 0.7712(3) 0.0270(7) Uani d 1 . .
O O5 0.0214(3) 0.18077(13) 0.5319(3) 0.0283(7) Uani d 1 . .
O O6 0.6032(4) 0.1765(2) 0.6833(5) 0.0745(13) Uani d 1 . .
H H6 0.6616 0.1509 0.7113 0.112 Uiso calc 1 . .
O O8 -0.0965(2) 0.49257(13) 0.2708(3) 0.0280(7) Uani d 1 . .
H H8A -0.1457 0.4625 0.2444 0.042 Uiso d 1 . .
H H8B -0.1113 0.5083 0.3321 0.042 Uiso d 1 . .
O O7A 0.5374(11) 0.1436(6) 0.4753(13) 0.087(4) Uani d 0.5 . .
O O7B 0.5349(11) 0.1113(6) 0.5060(13) 0.088(4) Uani d 0.5 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ni1 O4 . 4_565 90.29(11) y
O2 Ni1 N2 . . 169.75(13) y
O4 Ni1 N2 4_565 . 91.42(12) y
O2 Ni1 N1 . . 89.71(13) y
O4 Ni1 N1 4_565 . 89.01(12) y
N2 Ni1 N1 . . 80.22(14) y
O2 Ni1 O8 . . 93.38(11) y
O4 Ni1 O8 4_565 . 88.53(11) y
N2 Ni1 O8 . . 96.76(13) y
N1 Ni1 O8 . . 176.05(13) y
O2 Ni1 O1 . 3_566 94.58(11) y
O4 Ni1 O1 4_565 3_566 174.43(11) y
N2 Ni1 O1 . 3_566 84.27(12) y
N1 Ni1 O1 . 3_566 93.72(12) y
O8 Ni1 O1 . 3_566 88.48(10) y
O1 C1 O2 . . 125.8(3) ?
O1 C1 C2 . . 118.6(3) ?
O2 C1 C2 . . 115.4(3) ?
C4 C2 C3 . . 119.2(4) ?
C4 C2 C1 . . 121.7(4) ?
C3 C2 C1 . . 119.0(4) ?
C5 C3 C2 . . 119.7(4) ?
C5 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
C7 C4 C2 . . 121.2(4) ?
C7 C4 H4 . . 119.4 ?
C2 C4 H4 . . 119.4 ?
C3 C5 O5 . . 120.0(4) ?
C3 C5 C6 . . 121.1(4) ?
O5 C5 C6 . . 118.7(3) ?
C5 C6 C7 . . 118.9(4) ?
C5 C6 C27 . . 120.6(4) ?
C7 C6 C27 . . 120.4(4) ?
C4 C7 C6 . . 119.7(4) ?
C4 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
C10 C8 C9 . . 121.5(5) ?
C10 C8 O5 . . 123.0(4) ?
C9 C8 O5 . . 115.4(5) ?
C12 C9 C8 . . 119.6(6) ?
C12 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
C8 C10 C11 . . 117.7(5) ?
C8 C10 H10 . . 121.1 ?
C11 C10 H10 . . 121.1 ?
C13 C11 C10 . . 119.9(5) ?
C13 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C13 C12 C9 . . 120.1(6) ?
C13 C12 H12 . . 119.9 ?
C9 C12 H12 . . 119.9 ?
C12 C13 C11 . . 121.1(5) ?
C12 C13 C14 . . 117.9(6) ?
C11 C13 C14 . . 120.9(6) ?
O7A C14 O6 . . 124.1(9) ?
O7A C14 O7B . . 35.3(7) ?
O6 C14 O7B . . 125.6(8) ?
O7A C14 C13 . . 119.7(9) ?
O6 C14 C13 . . 113.0(6) ?
O7B C14 C13 . . 117.5(8) ?
N1 C15 C16 . . 123.1(5) ?
N1 C15 H15 . . 118.5 ?
C16 C15 H15 . . 118.5 ?
C17 C16 C15 . . 118.3(6) ?
C17 C16 H16 . . 120.9 ?
C15 C16 H16 . . 120.9 ?
C16 C17 C18 . . 120.8(5) ?
C16 C17 H17 . . 119.6 ?
C18 C17 H17 . . 119.6 ?
C19 C18 C17 . . 116.6(5) ?
C19 C18 C20 . . 118.0(6) ?
C17 C18 C20 . . 125.4(6) ?
N1 C19 C18 . . 123.1(5) ?
N1 C19 C22 . . 116.6(4) ?
C18 C19 C22 . . 120.3(5) ?
C21 C20 C18 . . 121.9(6) ?
C21 C20 H20 . . 119.0 ?
C18 C20 H20 . . 119.0 ?
C20 C21 C23 . . 121.5(6) ?
C20 C21 H21 . . 119.2 ?
C23 C21 H21 . . 119.2 ?
N2 C22 C23 . . 122.7(5) ?
N2 C22 C19 . . 117.2(4) ?
C23 C22 C19 . . 120.0(5) ?
C24 C23 C22 . . 117.4(5) ?
C24 C23 C21 . . 124.3(6) ?
C22 C23 C21 . . 118.2(6) ?
C25 C24 C23 . . 119.3(5) ?
C25 C24 H24 . . 120.4 ?
C23 C24 H24 . . 120.4 ?
C24 C25 C26 . . 120.0(6) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
N2 C26 C25 . . 122.7(5) ?
N2 C26 H26 . . 118.7 ?
C25 C26 H26 . . 118.7 ?
O4 C27 O3 . . 125.2(4) ?
O4 C27 C6 . . 116.4(3) ?
O3 C27 C6 . . 118.4(3) ?
C15 N1 C19 . . 118.1(4) ?
C15 N1 Ni1 . . 128.9(3) ?
C19 N1 Ni1 . . 113.0(3) ?
C26 N2 C22 . . 117.9(4) ?
C26 N2 Ni1 . . 129.0(3) ?
C22 N2 Ni1 . . 113.0(3) ?
C1 O1 Ni1 . 3_566 122.4(2) ?
C1 O2 Ni1 . . 135.1(3) ?
C27 O4 Ni1 . 4_566 129.1(3) ?
C8 O5 C5 . . 119.0(3) ?
C14 O6 H6 . . 109.5 ?
Ni1 O8 H8A . . 109.6 ?
Ni1 O8 H8B . . 100.8 ?
H8A O8 H8B . . 104.4 ?
O7B O7A C14 . . 74.0(16) ?
O7A O7B C14 . . 70.8(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O2 . 2.039(3) y
Ni1 O4 4_565 2.054(3) y
Ni1 N2 . 2.055(3) y
Ni1 N1 . 2.072(3) y
Ni1 O8 . 2.091(3) y
Ni1 O1 3_566 2.107(3) y
C1 O1 . 1.252(5) ?
C1 O2 . 1.263(4) ?
C1 C2 . 1.503(5) ?
C2 C4 . 1.383(6) ?
C2 C3 . 1.389(5) ?
C3 C5 . 1.375(5) ?
C3 H3 . 0.9300 ?
C4 C7 . 1.376(5) ?
C4 H4 . 0.9300 ?
C5 O5 . 1.380(4) ?
C5 C6 . 1.390(5) ?
C6 C7 . 1.390(5) ?
C6 C27 . 1.505(5) ?
C7 H7 . 0.9300 ?
C8 C10 . 1.368(7) ?
C8 C9 . 1.374(7) ?
C8 O5 . 1.376(5) ?
C9 C12 . 1.366(8) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.410(7) ?
C10 H10 . 0.9300 ?
C11 C13 . 1.361(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.353(8) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.546(8) ?
C14 O7A . 1.244(13) ?
C14 O6 . 1.260(8) ?
C14 O7B . 1.266(13) ?
C15 N1 . 1.316(6) ?
C15 C16 . 1.394(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.361(9) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.395(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.391(6) ?
C18 C20 . 1.439(8) ?
C19 N1 . 1.355(6) ?
C19 C22 . 1.430(7) ?
C20 C21 . 1.325(9) ?
C20 H20 . 0.9300 ?
C21 C23 . 1.430(9) ?
C21 H21 . 0.9300 ?
C22 N2 . 1.360(6) ?
C22 C23 . 1.401(6) ?
C23 C24 . 1.392(8) ?
C24 C25 . 1.359(9) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.387(7) ?
C25 H25 . 0.9300 ?
C26 N2 . 1.319(6) ?
C26 H26 . 0.9300 ?
C27 O4 . 1.249(5) ?
C27 O3 . 1.259(5) ?
O1 Ni1 3_566 2.107(3) ?
O4 Ni1 4_566 2.054(3) ?
O6 H6 . 0.8200 ?
O8 H8A . 0.8200 ?
O8 H8B . 0.8282 ?
O7A O7B . 0.760(15) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C15 H15 O2 . 0.93 2.54 3.063(6) 116.1
O6 H6 O3 1_655 0.82 1.91 2.638(5) 147.2
O8 H8A O3 4_565 0.82 1.92 2.661(4) 149.0
O8 H8B O1 . 0.83 2.65 3.247(4) 129.8
O8 H8B O2 3_566 0.83 2.08 2.762(4) 139.7
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C4 . . . . -25.3(6) ?
O2 C1 C2 C4 . . . . 150.4(4) ?
O1 C1 C2 C3 . . . . 158.7(4) ?
O2 C1 C2 C3 . . . . -25.5(5) ?
C4 C2 C3 C5 . . . . -0.2(6) ?
C1 C2 C3 C5 . . . . 175.8(4) ?
C3 C2 C4 C7 . . . . 2.3(6) ?
C1 C2 C4 C7 . . . . -173.6(4) ?
C2 C3 C5 O5 . . . . 170.4(4) ?
C2 C3 C5 C6 . . . . -3.4(6) ?
C3 C5 C6 C7 . . . . 5.0(6) ?
O5 C5 C6 C7 . . . . -168.9(4) ?
C3 C5 C6 C27 . . . . -171.6(4) ?
O5 C5 C6 C27 . . . . 14.6(5) ?
C2 C4 C7 C6 . . . . -0.7(6) ?
C5 C6 C7 C4 . . . . -2.9(6) ?
C27 C6 C7 C4 . . . . 173.6(4) ?
C10 C8 C9 C12 . . . . 0.3(9) ?
O5 C8 C9 C12 . . . . -176.6(5) ?
C9 C8 C10 C11 . . . . -0.5(7) ?
O5 C8 C10 C11 . . . . 176.2(4) ?
C8 C10 C11 C13 . . . . 0.4(8) ?
C8 C9 C12 C13 . . . . 0.0(10) ?
C9 C12 C13 C11 . . . . -0.1(11) ?
C9 C12 C13 C14 . . . . 176.1(6) ?
C10 C11 C13 C12 . . . . -0.1(9) ?
C10 C11 C13 C14 . . . . -176.2(5) ?
C12 C13 C14 O7A . . . . 19.1(12) ?
C11 C13 C14 O7A . . . . -164.6(9) ?
C12 C13 C14 O6 . . . . 179.8(6) ?
C11 C13 C14 O6 . . . . -4.0(9) ?
C12 C13 C14 O7B . . . . -21.2(12) ?
C11 C13 C14 O7B . . . . 155.1(9) ?
N1 C15 C16 C17 . . . . 0.2(9) ?
C15 C16 C17 C18 . . . . 0.3(9) ?
C16 C17 C18 C19 . . . . -1.5(8) ?
C16 C17 C18 C20 . . . . 177.8(6) ?
C17 C18 C19 N1 . . . . 2.3(7) ?
C20 C18 C19 N1 . . . . -177.0(4) ?
C17 C18 C19 C22 . . . . -178.1(4) ?
C20 C18 C19 C22 . . . . 2.5(7) ?
C19 C18 C20 C21 . . . . -2.4(9) ?
C17 C18 C20 C21 . . . . 178.4(6) ?
C18 C20 C21 C23 . . . . 1.6(10) ?
N1 C19 C22 N2 . . . . -1.6(6) ?
C18 C19 C22 N2 . . . . 178.9(4) ?
N1 C19 C22 C23 . . . . 177.5(4) ?
C18 C19 C22 C23 . . . . -2.0(6) ?
N2 C22 C23 C24 . . . . 0.4(7) ?
C19 C22 C23 C24 . . . . -178.7(4) ?
N2 C22 C23 C21 . . . . -179.8(4) ?
C19 C22 C23 C21 . . . . 1.1(7) ?
C20 C21 C23 C24 . . . . 178.9(6) ?
C20 C21 C23 C22 . . . . -0.9(9) ?
C22 C23 C24 C25 . . . . 0.6(8) ?
C21 C23 C24 C25 . . . . -179.2(6) ?
C23 C24 C25 C26 . . . . -0.9(9) ?
C24 C25 C26 N2 . . . . 0.2(8) ?
C5 C6 C27 O4 . . . . 44.1(5) ?
C7 C6 C27 O4 . . . . -132.4(4) ?
C5 C6 C27 O3 . . . . -136.8(4) ?
C7 C6 C27 O3 . . . . 46.7(6) ?
C16 C15 N1 C19 . . . . 0.6(7) ?
C16 C15 N1 Ni1 . . . . 178.6(4) ?
C18 C19 N1 C15 . . . . -1.9(6) ?
C22 C19 N1 C15 . . . . 178.5(4) ?
C18 C19 N1 Ni1 . . . . 179.7(3) ?
C22 C19 N1 Ni1 . . . . 0.2(5) ?
C25 C26 N2 C22 . . . . 0.8(7) ?
C25 C26 N2 Ni1 . . . . 176.0(4) ?
C23 C22 N2 C26 . . . . -1.0(6) ?
C19 C22 N2 C26 . . . . 178.0(4) ?
C23 C22 N2 Ni1 . . . . -177.0(3) ?
C19 C22 N2 Ni1 . . . . 2.1(5) ?
O2 C1 O1 Ni1 . . . 3_566 -42.5(5) ?
C2 C1 O1 Ni1 . . . 3_566 132.7(3) ?
O1 C1 O2 Ni1 . . . . -59.0(6) ?
C2 C1 O2 Ni1 . . . . 125.6(3) ?
O3 C27 O4 Ni1 . . . 4_566 -5.5(6) ?
C6 C27 O4 Ni1 . . . 4_566 173.6(3) ?
C10 C8 O5 C5 . . . . 36.6(6) ?
C9 C8 O5 C5 . . . . -146.5(4) ?
C3 C5 O5 C8 . . . . 59.1(5) ?
C6 C5 O5 C8 . . . . -127.0(4) ?
O6 C14 O7A O7B . . . . 105.1(17) ?
C13 C14 O7A O7B . . . . -96.5(17) ?
O6 C14 O7B O7A . . . . -100.5(18) ?
C13 C14 O7B O7A . . . . 103.4(16) ?

_cod_database_fobs_code 2022486
