#------------------------------------------------------------------------------
#$Date: 2014-03-11 15:16:11 +0000 (Tue, 11 Mar 2014) $
#$Revision: 104808 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238976.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_2238976
loop_
_publ_author_name
'\,Celik, Fatih'
'Dilek, Nefise'
'\,Caylak Deliba\,s, Nagihan'
'Necefo\(glu, Hacali'
'H\"okelek, Tuncer'
_publ_section_title
;
catena-Poly[[diaquabis(4-formylbenzoato-\kO^1^)nickel(II)]-\m-pyrazine-\k^2^N:N']
;
_journal_coeditor_code SU2690
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m65
_journal_page_last m66
_journal_paper_doi 10.1107/S160053681400155X
_journal_volume 70
_journal_year 2014
_chemical_formula_iupac '[Ni (C8 H5 O3)2 (C4 H4 N2) (H2 O)2]'
_chemical_formula_moiety 'C20 H18 N2 Ni O8'
_chemical_formula_sum 'C20 H18 N2 Ni O8'
_chemical_formula_weight 473.07
_chemical_name_systematic
catena-Poly[[diaquabis(4-formylbenzoato-\kO^1^)nickel(II)]-\m-pyrazine-\k^2^N:N']
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/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 94.160(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 22.1032(5)
_cell_length_b 6.9925(2)
_cell_length_c 12.3366(3)
_cell_measurement_reflns_used 5837
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 28.32
_cell_measurement_theta_min 3.06
_cell_volume 1901.68(8)
_computing_cell_refinement 'SAINT (Bruker, 2012)'
_computing_data_collection 'APEX2 (Bruker, 2012)'
_computing_data_reduction 'SAINT (Bruker, 2012)'
_computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker SMART BREEZE CCD'
_diffrn_measurement_method '\f and \w 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 0.0700
_diffrn_reflns_av_sigmaI/netI 0.0463
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 9913
_diffrn_reflns_theta_full 26.36
_diffrn_reflns_theta_max 25.25
_diffrn_reflns_theta_min 1.85
_exptl_absorpt_coefficient_mu 1.075
_exptl_absorpt_correction_T_max 0.860
_exptl_absorpt_correction_T_min 0.743
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2012)'
_exptl_crystal_colour blue
_exptl_crystal_density_diffrn 1.652
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 976
_exptl_crystal_size_max 0.48
_exptl_crystal_size_mid 0.23
_exptl_crystal_size_min 0.14
_refine_diff_density_max 2.488
_refine_diff_density_min -1.054
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.161
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 150
_refine_ls_number_reflns 1717
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.161
_refine_ls_R_factor_all 0.0844
_refine_ls_R_factor_gt 0.0787
_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/[\s^2^(Fo^2^)+(0.1238P)^2^+9.9995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2049
_refine_ls_wR_factor_ref 0.2085
_reflns_number_gt 1554
_reflns_number_total 1717
_reflns_threshold_expression I>2\s(I)
_iucr_refine_instructions_details
;
TITL I C 2/C R 0.08
CELL 0.71073 22.1032 6.9925 12.3366 90.000 94.160 90.000
ZERR 4.00 0.0005 0.0002 0.0003 0.000 0.003 0.000
LATT 7
SYMM - X, Y, 1/2 - Z
SFAC C H N NI O
UNIT 80 72 8 4 32
MERG 2
OMIT 0.00 50.50
DFIX 0.82 .02 O4 H41 O4 H42
EQIV $1 -X+1/2, Y+1/2, -Z+1/2
HTAB O4 O3_$1
HTAB O4 O1
EQIV $2 -X+1/2, -Y+1/2, -Z
HTAB C9 O3_$2
HTAB C10 O2
HTAB O4 O3_$1
HTAB O4 O1
HTAB C9 O3_$2
HTAB C10 O2
FMAP 2
PLAN 20
ACTA
BOND $H
CONF
LIST 4
L.S. 10
TEMP 23.00
WGHT 0.123800 9.999499
FVAR 0.25534
NI1 4 0.000000 0.447900 0.250000 10.50000 0.03210 0.00926 =
0.02529 0.00000 0.00222 0.00000
O1 5 0.136717 0.324637 0.333842 11.00000 0.04607 0.04891 =
0.03570 0.01152 0.00588 0.00826
O2 5 0.083970 0.451051 0.190026 11.00000 0.03202 0.01884 =
0.03824 0.00087 0.00649 0.00200
O3 5 0.399851 0.372364 0.046000 11.00000 0.04481 0.08521 =
0.05523 -0.00580 0.01032 0.00114
O4 5 0.037234 0.433234 0.411936 11.00000 0.04739 0.03142 =
0.02413 -0.00345 -0.00117 0.00625
N1 3 0.000000 0.146409 0.250000 10.50000 0.03554 0.01114 =
0.02552 0.00000 0.00477 0.00000
N2 3 0.000000 0.749981 0.250000 10.50000 0.03440 0.00575 =
0.03777 0.00000 0.00321 0.00000
C1 1 0.132081 0.390712 0.239368 11.00000 0.03878 0.01230 =
0.03195 -0.00046 0.00196 -0.00156
C2 1 0.188953 0.398316 0.178658 11.00000 0.03985 0.01292 =
0.03211 -0.00436 0.00153 -0.00249
C3 1 0.188911 0.490769 0.078739 11.00000 0.03581 0.02247 =
0.03066 -0.00158 -0.00433 0.00022
AFIX 43
H3 2 0.153243 0.543249 0.046978 11.00000 -1.20000
AFIX 0
C4 1 0.241989 0.504155 0.027105 11.00000 0.04676 0.02264 =
0.02594 0.00017 0.00253 -0.00565
AFIX 43
H4 2 0.241723 0.564478 -0.040113 11.00000 -1.20000
AFIX 0
C5 1 0.295528 0.429405 0.073631 11.00000 0.04045 0.02559 =
0.03622 -0.00689 0.00446 -0.00503
C6 1 0.295771 0.334173 0.173264 11.00000 0.03624 0.02684 =
0.03833 -0.00173 0.00097 0.00543
AFIX 43
H6 2 0.331434 0.281274 0.204782 11.00000 -1.20000
AFIX 0
C7 1 0.242444 0.319623 0.224273 11.00000 0.03902 0.02136 =
0.02703 0.00153 0.00319 0.00501
AFIX 43
H7 2 0.242389 0.255888 0.290432 11.00000 -1.20000
AFIX 0
C8 1 0.352048 0.447141 0.017771 11.00000 0.04959 0.04446 =
0.04269 -0.00175 0.00774 -0.00675
AFIX 43
H8 2 0.350749 0.522361 -0.044525 11.00000 -1.20000
AFIX 0
C9 1 0.025224 0.046349 0.172301 11.00000 0.04451 0.01704 =
0.02626 0.00159 0.00886 -0.00192
AFIX 43
H9 2 0.043118 0.110807 0.116958 11.00000 -1.20000
AFIX 0
C10 1 0.025007 0.849424 0.173296 11.00000 0.04078 0.01647 =
0.02823 -0.00353 0.00980 0.00048
AFIX 43
H10 2 0.042980 0.783984 0.118398 11.00000 -1.20000
AFIX 0
H41 2 0.039861 0.545497 0.430437 11.00000 0.06027
H42 2 0.072127 0.395510 0.407023 11.00000 0.06601
HKLF 4
REM I C 2/C R 0.08
REM R1 = 0.0787 for 1554 Fo > 4sig(Fo) and 0.0844 for all 1717 data
REM 150 parameters refined using 2 restraints
END
WGHT 0.1238 9.9995
REM Highest difference peak 2.277, deepest hole -1.031, 1-sigma level 0.213
Q1 1 0.0404 0.4462 0.2721 11.00000 0.05 2.28
Q2 1 0.0285 0.4458 0.1911 11.00000 0.05 1.98
Q3 1 0.0870 0.4403 0.2505 11.00000 0.05 0.87
Q4 1 -0.0038 0.4309 0.3986 11.00000 0.05 0.82
Q5 1 0.1638 0.3975 0.2173 11.00000 0.05 0.69
Q6 1 0.0914 0.4552 0.1111 11.00000 0.05 0.65
Q7 1 0.3175 0.4311 0.0463 11.00000 0.05 0.60
Q8 1 0.1432 0.4480 0.1343 11.00000 0.05 0.56
Q9 1 0.1750 0.3479 0.2800 11.00000 0.05 0.55
Q10 1 0.2739 0.3345 0.2195 11.00000 0.05 0.54
Q11 1 0.2721 0.5156 0.0569 11.00000 0.05 0.53
Q12 1 0.2049 0.4170 0.1235 11.00000 0.05 0.53
Q13 1 0.0671 0.4191 0.3590 11.00000 0.05 0.52
Q14 1 0.2108 0.4851 0.0224 11.00000 0.05 0.51
Q15 1 0.1326 0.4046 0.3115 11.00000 0.05 0.51
Q16 1 0.2623 0.4294 0.0437 11.00000 0.05 0.51
Q17 1 0.2072 0.3475 0.1972 11.00000 0.05 0.51
Q18 1 0.1771 0.3269 0.3604 11.00000 0.05 0.50
Q19 1 0.2180 0.3973 0.2112 11.00000 0.05 0.50
Q20 1 0.2184 0.4700 0.0969 11.00000 0.05 0.48
;
_[local]_cod_data_source_file su2690sup1.cf
_[local]_cod_data_source_block I
_[local]_cod_cif_authors_sg_H-M 'C 2/c'
_cod_database_code 2238976
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni1 0.0321(6) 0.0093(5) 0.0253(6) 0.0000 0.0022(4) 0.0000
O1 0.046(2) 0.049(3) 0.036(2) 0.008(2) 0.0059(18) 0.012(2)
O2 0.032(2) 0.0188(19) 0.038(2) 0.0020(14) 0.0065(16) 0.0009(16)
O3 0.045(3) 0.085(4) 0.055(3) 0.001(3) 0.010(2) -0.006(3)
O4 0.047(2) 0.031(2) 0.024(2) 0.0063(19) -0.0012(17) -0.0034(17)
N1 0.036(3) 0.011(3) 0.026(3) 0.0000 0.005(2) 0.0000
N2 0.034(3) 0.006(3) 0.038(4) 0.0000 0.003(3) 0.0000
C1 0.039(3) 0.012(2) 0.032(3) -0.002(2) 0.002(2) 0.000(2)
C2 0.040(3) 0.013(2) 0.032(3) -0.002(2) 0.002(2) -0.004(2)
C3 0.036(3) 0.022(3) 0.031(3) 0.000(2) -0.004(2) -0.002(2)
C4 0.047(3) 0.023(3) 0.026(3) -0.006(2) 0.003(2) 0.000(2)
C5 0.040(3) 0.026(3) 0.036(3) -0.005(2) 0.004(2) -0.007(2)
C6 0.036(3) 0.027(3) 0.038(3) 0.005(2) 0.001(2) -0.002(2)
C7 0.039(3) 0.021(3) 0.027(3) 0.005(2) 0.003(2) 0.002(2)
C8 0.050(4) 0.044(4) 0.043(4) -0.007(3) 0.008(3) -0.002(3)
C9 0.045(3) 0.017(3) 0.026(3) -0.002(2) 0.009(2) 0.002(2)
C10 0.041(3) 0.016(3) 0.028(3) 0.000(2) 0.010(2) -0.004(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni1 0.00000 0.44790(12) 0.25000 0.0222(3) Uani d S 1.000
O O1 0.13672(19) 0.3246(7) 0.3338(3) 0.0435(14) Uani d . 1.000
O O2 0.08397(17) 0.4511(5) 0.1900(3) 0.0294(11) Uani d . 1.000
O O3 0.3999(2) 0.3724(9) 0.0460(4) 0.0614(19) Uani d . 1.000
O O4 0.0372(2) 0.4332(6) 0.4119(3) 0.0342(12) Uani d D 1.000
N N1 0.00000 0.1464(8) 0.25000 0.0242(17) Uani d S 1.000
N N2 0.00000 0.7500(8) 0.25000 0.0260(19) Uani d S 1.000
C C1 0.1321(2) 0.3907(7) 0.2394(5) 0.0277(16) Uani d . 1.000
C C2 0.1890(2) 0.3983(7) 0.1787(5) 0.0284(16) Uani d . 1.000
C C3 0.1889(3) 0.4908(8) 0.0787(5) 0.0300(17) Uani d . 1.000
C C4 0.2420(3) 0.5042(9) 0.0271(5) 0.0320(17) Uani d . 1.000
C C5 0.2955(3) 0.4294(8) 0.0736(5) 0.0339(17) Uani d . 1.000
C C6 0.2958(3) 0.3342(8) 0.1733(5) 0.0338(17) Uani d . 1.000
C C7 0.2424(2) 0.3196(8) 0.2243(5) 0.0290(17) Uani d . 1.000
C C8 0.3520(3) 0.4471(10) 0.0178(6) 0.045(2) Uani d . 1.000
C C9 0.0252(3) 0.0463(7) 0.1723(5) 0.0290(17) Uani d . 1.000
C C10 0.0250(2) 0.8494(7) 0.1733(4) 0.0280(17) Uani d . 1.000
H H3 0.15320 0.54320 0.04700 0.0360 Uiso c R 1.000
H H4 0.24170 0.56450 -0.04010 0.0380 Uiso c R 1.000
H H6 0.33140 0.28130 0.20480 0.0410 Uiso c R 1.000
H H7 0.24240 0.25590 0.29040 0.0350 Uiso c R 1.000
H H8 0.35070 0.52240 -0.04450 0.0540 Uiso c R 1.000
H H9 0.04310 0.11080 0.11700 0.0350 Uiso c R 1.000
H H10 0.04300 0.78400 0.11840 0.0340 Uiso c R 1.000
H H41 0.040(4) 0.545(5) 0.430(7) 0.06(3) Uiso d D 1.000
H H42 0.0721(18) 0.396(13) 0.407(7) 0.07(3) Uiso d D 1.000
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 . . 92.38(16) no
O2 Ni1 N1 . . 90.63(10) no
O2 Ni1 N2 . . 89.37(10) no
O2 Ni1 O2 . 2_555 178.75(15) no
O2 Ni1 O4 . 2_555 87.68(16) no
O4 Ni1 N1 . . 87.20(12) no
O4 Ni1 N2 . . 92.80(12) no
O2 Ni1 O4 2_555 . 87.68(16) no
O4 Ni1 O4 . 2_555 174.41(17) no
N1 Ni1 N2 . . 180.000(10) no
O2 Ni1 N1 2_555 . 90.63(10) no
O4 Ni1 N1 2_555 . 87.20(12) no
O2 Ni1 N2 2_555 . 89.37(10) no
O4 Ni1 N2 2_555 . 92.80(12) no
O2 Ni1 O4 2_555 2_555 92.38(16) no
Ni1 O2 C1 . . 125.3(4) no
Ni1 O4 H41 . . 103(6) no
Ni1 O4 H42 . . 105(6) no
H41 O4 H42 . . 106(9) no
C9 N1 C9 . 2_555 117.0(5) no
Ni1 N1 C9 . . 121.5(3) no
Ni1 N1 C9 . 2_555 121.5(3) no
Ni1 N2 C10 . . 121.6(3) no
Ni1 N2 C10 . 2_555 121.6(3) no
C10 N2 C10 . 2_555 116.8(5) no
O1 C1 O2 . . 125.7(5) no
O2 C1 C2 . . 116.9(5) no
O1 C1 C2 . . 117.4(4) no
C3 C2 C7 . . 119.4(5) no
C1 C2 C7 . . 120.0(5) no
C1 C2 C3 . . 120.5(5) no
C2 C3 C4 . . 119.6(6) no
C3 C4 C5 . . 121.0(6) no
C4 C5 C6 . . 119.7(6) no
C4 C5 C8 . . 120.2(6) no
C6 C5 C8 . . 120.0(6) no
C5 C6 C7 . . 119.1(6) no
C2 C7 C6 . . 121.2(6) no
O3 C8 C5 . . 125.7(7) no
N1 C9 C10 . 1_545 120.9(5) no
N2 C10 C9 . 1_565 122.2(5) no
C2 C3 H3 . . 120.00 no
C4 C3 H3 . . 120.00 no
C3 C4 H4 . . 119.00 no
C5 C4 H4 . . 120.00 no
C5 C6 H6 . . 120.00 no
C7 C6 H6 . . 120.00 no
C2 C7 H7 . . 120.00 no
C6 C7 H7 . . 119.00 no
O3 C8 H8 . . 117.00 no
C5 C8 H8 . . 117.00 no
N1 C9 H9 . . 120.00 no
C10 C9 H9 1_545 . 120.00 no
N2 C10 H10 . . 119.00 no
C9 C10 H10 1_565 . 119.00 no
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 . 2.048(4) no
Ni1 O4 . 2.107(4) no
Ni1 N1 . 2.108(6) no
Ni1 N2 . 2.112(6) no
Ni1 O2 2_555 2.048(4) no
Ni1 O4 2_555 2.107(4) no
O1 C1 . 1.250(7) no
O2 C1 . 1.260(6) no
O3 C8 . 1.209(8) no
O4 H42 . 0.82(5) no
O4 H41 . 0.81(4) no
N1 C9 2_555 1.340(7) no
N1 C9 . 1.340(7) no
N2 C10 . 1.327(6) no
N2 C10 2_555 1.327(6) no
C1 C2 . 1.511(7) no
C2 C3 . 1.393(8) no
C2 C7 . 1.384(7) no
C3 C4 . 1.378(9) no
C4 C5 . 1.379(9) no
C5 C6 . 1.398(9) no
C5 C8 . 1.474(9) no
C6 C7 . 1.381(8) no
C9 C10 1_545 1.377(7) no
C3 H3 . 0.9300 no
C4 H4 . 0.9300 no
C6 H6 . 0.9300 no
C7 H7 . 0.9300 no
C8 H8 . 0.9300 no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
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
_geom_hbond_publ_flag
O4 H42 O1 . 0.82(5) 1.81(6) 2.579(6) 155(8) yes
O4 H41 O3 6_555 0.82(2) 2.65(5) 3.395(8) 152(8) yes
C9 H9 O3 7_555 0.93 2.45 3.311(8) 154 yes
C7 H7 Cg1 6_545 0.93 2.62 3.395(6) 141 yes
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_4
_geom_torsion
_geom_torsion_publ_flag
O4 Ni1 O2 C1 . . 22.0(4) no
N1 Ni1 O2 C1 . . -65.3(4) no
N2 Ni1 O2 C1 . . 114.7(4) no
O4 Ni1 O2 C1 2_555 . -152.5(4) no
O2 Ni1 N1 C9 . . -35.6(3) no
O2 Ni1 N1 C9 . 2_555 144.4(3) no
O4 Ni1 N1 C9 . . -128.0(3) no
O4 Ni1 N1 C9 . 2_555 52.0(3) no
O2 Ni1 N1 C9 2_555 . 144.4(3) no
O4 Ni1 N1 C9 2_555 . 52.0(3) no
O2 Ni1 N2 C10 . . 35.5(3) no
O2 Ni1 N2 C10 . 2_555 -144.5(3) no
O4 Ni1 N2 C10 . . 127.9(3) no
O4 Ni1 N2 C10 . 2_555 -52.1(3) no
O2 Ni1 N2 C10 2_555 . -144.5(3) no
O4 Ni1 N2 C10 2_555 . -52.1(3) no
Ni1 O2 C1 O1 . . -2.3(8) no
Ni1 O2 C1 C2 . . 177.5(3) no
Ni1 N1 C9 C10 . 1_545 179.9(4) no
Ni1 N2 C10 C9 . 1_565 179.9(4) no
O1 C1 C2 C3 . . -172.2(5) no
O1 C1 C2 C7 . . 5.2(8) no
O2 C1 C2 C3 . . 8.0(7) no
O2 C1 C2 C7 . . -174.5(5) no
C1 C2 C3 C4 . . 176.9(5) no
C7 C2 C3 C4 . . -0.6(8) no
C1 C2 C7 C6 . . -176.3(5) no
C3 C2 C7 C6 . . 1.2(8) no
C2 C3 C4 C5 . . -0.8(9) no
C3 C4 C5 C6 . . 1.6(9) no
C3 C4 C5 C8 . . -179.3(6) no
C4 C5 C6 C7 . . -1.0(9) no
C8 C5 C6 C7 . . 179.9(6) no
C4 C5 C8 O3 . . -172.9(7) no
C6 C5 C8 O3 . . 6.3(10) no
C5 C6 C7 C2 . . -0.4(9) no
_cod_database_fobs_code 2238976