#------------------------------------------------------------------------------
#$Date: 2017-03-05 21:59:09 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/10/7011080.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_7011080
loop_
_publ_author_name
'Colin L. Weeks'
'Peter Turner'
'Ronald R. Fenton'
'Peter A. Lay'
_publ_section_title
;
 Nickel(II) complexes with amide ligands: oxidative dehydrogenation of
 the amines in a tetradentate diamide--diamine ligand
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              931
_journal_page_last               940
_journal_paper_doi               10.1039/b107378h
_journal_year                    2002
_chemical_formula_sum            'C12 H18 N4 Ni O3'
_chemical_formula_weight         325.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1998-07-26
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                105.53(1)
_cell_angle_beta                 104.40(1)
_cell_angle_gamma                112.37(1)
_cell_formula_units_Z            2
_cell_length_a                   9.748(1)
_cell_length_b                   9.923(1)
_cell_length_c                   8.383(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      58.7
_cell_measurement_theta_min      47.1
_cell_volume                     664.20(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.11794
_diffrn_orient_matrix_UB_12      0.03398
_diffrn_orient_matrix_UB_13      0.04909
_diffrn_orient_matrix_UB_21      0.02552
_diffrn_orient_matrix_UB_22      0.11345
_diffrn_orient_matrix_UB_23      0.02828
_diffrn_orient_matrix_UB_31      -0.00096
_diffrn_orient_matrix_UB_32      0.01322
_diffrn_orient_matrix_UB_33      0.12217
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.10124
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2396
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         5.34
_diffrn_standards_decay_%        2.71
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             340.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       0.0000032(6)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.325
_refine_ls_goodness_of_fit_obs   3.325
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_obs          0.0507
_refine_ls_shift/esd_max         0.0280
_refine_ls_shift/esd_mean        0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0599
_refine_ls_wR_factor_obs         0.0599
_reflns_number_observed          1911
_reflns_number_total             2250
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b107378h.txt
_cod_data_source_block           rrf2
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        664.2(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H18 N4 Ni1 O3 '
_cod_database_code               7011080
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ni(1) 0.15546(7) 0.14946(7) 0.25811(8) 0.0373(2) 1.000 . Uani d ?
O(1) -0.1728(4) -0.2759(3) 0.1634(4) 0.0574(9) 1.000 . Uani d ?
O(2) 0.5298(4) 0.2486(4) 0.1261(4) 0.0598(9) 1.000 . Uani d ?
O(3) 0.8344(5) 0.4410(5) 0.1350(7) 0.079(1) 1.000 . Uani d ?
N(1) -0.0177(4) 0.1377(3) 0.3280(4) 0.0388(8) 1.000 . Uani d ?
N(2) 0.0634(4) -0.0652(3) 0.2025(4) 0.0404(8) 1.000 . Uani d ?
N(3) 0.3043(4) 0.1200(4) 0.1785(4) 0.0442(9) 1.000 . Uani d ?
N(4) 0.2729(4) 0.3629(3) 0.2865(4) 0.0400(8) 1.000 . Uani d ?
C(1) -0.0709(5) 0.2512(5) 0.4063(5) 0.046(1) 1.000 . Uani d ?
C(2) -0.2321(5) 0.1494(5) 0.4103(6) 0.055(1) 1.000 . Uani d ?
C(3) -0.2622(5) -0.0228(5) 0.3343(6) 0.048(1) 1.000 . Uani d ?
C(4) -0.1195(4) -0.0049(4) 0.2936(5) 0.041(1) 1.000 . Uani d ?
C(5) -0.0789(5) -0.1322(4) 0.2121(5) 0.0402(10) 1.000 . Uani d ?
C(6) 0.1289(5) -0.1551(4) 0.1082(5) 0.043(1) 1.000 . Uani d ?
C(7) 0.2980(5) -0.0360(5) 0.1429(6) 0.049(1) 1.000 . Uani d ?
C(8) 0.4169(5) 0.2413(5) 0.1704(5) 0.043(1) 1.000 . Uani d ?
C(9) 0.3894(5) 0.3843(4) 0.2333(5) 0.0417(10) 1.000 . Uani d ?
C(10) 0.4786(5) 0.5456(5) 0.2396(6) 0.050(1) 1.000 . Uani d ?
C(11) 0.3991(5) 0.6349(5) 0.3253(6) 0.051(1) 1.000 . Uani d ?
C(12) 0.2586(5) 0.5085(5) 0.3409(6) 0.048(1) 1.000 . Uani d ?
H(1a) 0.0055 0.3247 0.5247 0.056 1.000 . Uiso c ?
H(1b) -0.0840 0.3077 0.3335 0.056 1.000 . Uiso c ?
H(2a) -0.3157 0.1603 0.3377 0.066 1.000 . Uiso c ?
H(2b) -0.2264 0.1798 0.5303 0.066 1.000 . Uiso c ?
H(3a) -0.3585 -0.0874 0.2285 0.058 1.000 . Uiso c ?
H(3b) -0.2684 -0.0676 0.4209 0.058 1.000 . Uiso c ?
H(3Oa) 0.834(6) 0.535(7) 0.126(7) 0.08(2) 1.000 . Uiso d ?
H(3Ob) 0.749(7) 0.397(7) 0.132(8) 0.09(2) 1.000 . Uiso d ?
H(6a) 0.1320 -0.2326 0.1532 0.052 1.000 . Uiso c ?
H(6b) 0.0642 -0.2065 -0.0173 0.052 1.000 . Uiso c ?
H(7a) 0.3220 -0.0673 0.0403 0.059 1.000 . Uiso c ?
H(7b) 0.3739 -0.0304 0.2443 0.059 1.000 . Uiso c ?
H(10a) 0.5903 0.5936 0.3119 0.061 1.000 . Uiso c ?
H(10b) 0.4651 0.5422 0.1221 0.061 1.000 . Uiso c ?
H(11a) 0.4736 0.7162 0.4408 0.062 1.000 . Uiso c ?
H(11b) 0.3608 0.6809 0.2508 0.062 1.000 . Uiso c ?
H(12a) 0.1586 0.4916 0.2634 0.058 1.000 . Uiso c ?
H(12b) 0.2660 0.5406 0.4615 0.058 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 24 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 36 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 8 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni 0 2 -3.003 0.509
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 6 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Ni(1) N(2) 84.5(1) . . . yes
N(1) Ni(1) N(3) 169.1(1) . . . yes
N(1) Ni(1) N(4) 106.5(1) . . . yes
N(2) Ni(1) N(3) 84.7(1) . . . yes
N(2) Ni(1) N(4) 168.5(1) . . . yes
N(3) Ni(1) N(4) 84.3(1) . . . yes
H(3Oa) O(3) H(3Ob) 100(4) . . . no
Ni(1) N(1) C(1) 136.3(3) . . . yes
Ni(1) N(1) C(4) 113.2(3) . . . yes
C(1) N(1) C(4) 110.4(3) . . . yes
Ni(1) N(2) C(5) 116.7(2) . . . yes
Ni(1) N(2) C(6) 117.7(3) . . . yes
C(5) N(2) C(6) 123.6(3) . . . yes
Ni(1) N(3) C(7) 116.7(3) . . . yes
Ni(1) N(3) C(8) 118.8(3) . . . yes
C(7) N(3) C(8) 124.2(3) . . . yes
Ni(1) N(4) C(9) 112.6(2) . . . yes
Ni(1) N(4) C(12) 136.5(3) . . . yes
C(9) N(4) C(12) 110.7(3) . . . yes
N(1) C(1) C(2) 105.5(3) . . . yes
N(1) C(1) H(1a) 110.5 . . . no
N(1) C(1) H(1b) 110.5 . . . no
C(2) C(1) H(1a) 110.5 . . . no
C(2) C(1) H(1b) 110.5 . . . no
H(1a) C(1) H(1b) 109.5 . . . no
C(1) C(2) C(3) 105.6(3) . . . yes
C(1) C(2) H(2a) 110.4 . . . no
C(1) C(2) H(2b) 110.4 . . . no
C(3) C(2) H(2a) 110.4 . . . no
C(3) C(2) H(2b) 110.4 . . . no
H(2a) C(2) H(2b) 109.5 . . . no
C(2) C(3) C(4) 102.8(3) . . . yes
C(2) C(3) H(3a) 111.1 . . . no
C(2) C(3) H(3b) 111.1 . . . no
C(4) C(3) H(3a) 111.1 . . . no
C(4) C(3) H(3b) 111.1 . . . no
H(3a) C(3) H(3b) 109.5 . . . no
N(1) C(4) C(3) 115.7(4) . . . yes
N(1) C(4) C(5) 115.5(4) . . . yes
C(3) C(4) C(5) 128.8(3) . . . yes
O(1) C(5) N(2) 129.0(4) . . . yes
O(1) C(5) C(4) 121.4(4) . . . yes
N(2) C(5) C(4) 109.6(3) . . . yes
N(2) C(6) C(7) 106.8(3) . . . yes
N(2) C(6) H(6a) 110.2 . . . no
N(2) C(6) H(6b) 110.2 . . . no
C(7) C(6) H(6a) 110.1 . . . no
C(7) C(6) H(6b) 110.1 . . . no
H(6a) C(6) H(6b) 109.5 . . . no
N(3) C(7) C(6) 107.7(3) . . . yes
N(3) C(7) H(7a) 109.9 . . . no
N(3) C(7) H(7b) 109.9 . . . no
C(6) C(7) H(7a) 109.9 . . . no
C(6) C(7) H(7b) 109.9 . . . no
H(7a) C(7) H(7b) 109.5 . . . no
O(2) C(8) N(3) 129.3(4) . . . yes
O(2) C(8) C(9) 122.7(4) . . . yes
N(3) C(8) C(9) 107.9(3) . . . yes
N(4) C(9) C(8) 116.3(3) . . . yes
N(4) C(9) C(10) 115.3(3) . . . yes
C(8) C(9) C(10) 128.4(4) . . . yes
C(9) C(10) C(11) 102.6(3) . . . yes
C(9) C(10) H(10a) 111.2 . . . no
C(9) C(10) H(10b) 111.2 . . . no
C(11) C(10) H(10a) 111.2 . . . no
C(11) C(10) H(10b) 111.2 . . . no
H(10a) C(10) H(10b) 109.5 . . . no
C(10) C(11) C(12) 105.2(3) . . . yes
C(10) C(11) H(11a) 110.5 . . . no
C(10) C(11) H(11b) 110.5 . . . no
C(12) C(11) H(11a) 110.5 . . . no
C(12) C(11) H(11b) 110.5 . . . no
H(11a) C(11) H(11b) 109.5 . . . no
N(4) C(12) C(11) 105.9(3) . . . yes
N(4) C(12) H(12a) 110.4 . . . no
N(4) C(12) H(12b) 110.4 . . . no
C(11) C(12) H(12a) 110.4 . . . no
C(11) C(12) H(12b) 110.4 . . . no
H(12a) C(12) H(12b) 109.5 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni(1) N(1) 1.893(3) . . yes
Ni(1) N(2) 1.834(3) . . yes
Ni(1) N(3) 1.827(3) . . yes
Ni(1) N(4) 1.898(3) . . yes
O(1) C(5) 1.243(4) . . yes
O(2) C(8) 1.230(5) . . yes
O(3) H(3Oa) 0.95(6) . . no
O(3) H(3Ob) 0.77(5) . . no
N(1) C(1) 1.478(4) . . yes
N(1) C(4) 1.281(5) . . yes
N(2) C(5) 1.325(5) . . yes
N(2) C(6) 1.461(4) . . yes
N(3) C(7) 1.470(5) . . yes
N(3) C(8) 1.316(5) . . yes
N(4) C(9) 1.285(5) . . yes
N(4) C(12) 1.466(4) . . yes
C(1) C(2) 1.526(6) . . yes
C(1) H(1a) 0.95 . . no
C(1) H(1b) 0.95 . . no
C(2) C(3) 1.534(6) . . yes
C(2) H(2a) 0.95 . . no
C(2) H(2b) 0.95 . . no
C(3) C(4) 1.470(5) . . yes
C(3) H(3a) 0.95 . . no
C(3) H(3b) 0.95 . . no
C(4) C(5) 1.508(5) . . yes
C(6) C(7) 1.515(6) . . yes
C(6) H(6a) 0.95 . . no
C(6) H(6b) 0.95 . . no
C(7) H(7a) 0.95 . . no
C(7) H(7b) 0.95 . . no
C(8) C(9) 1.524(5) . . yes
C(9) C(10) 1.481(6) . . yes
C(10) C(11) 1.537(6) . . yes
C(10) H(10a) 0.95 . . no
C(10) H(10b) 0.95 . . no
C(11) C(12) 1.528(6) . . yes
C(11) H(11a) 0.95 . . no
C(11) H(11b) 0.95 . . no
C(12) H(12a) 0.95 . . no
C(12) H(12b) 0.95 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(3) 2.784(4) . 1_445 no
O(1) C(9) 3.089(5) . 2 no
O(1) C(8) 3.381(5) . 2 no
O(1) C(10) 3.397(5) . 2 no
O(1) N(4) 3.422(4) . 2 no
O(1) C(10) 3.493(5) . 1_445 no
O(2) O(3) 2.822(5) . . no
O(2) C(2) 3.504(6) . 1_655 no
O(2) C(3) 3.555(5) . 2 no
O(3) C(6) 3.220(5) . 2_655 no
O(3) C(1) 3.486(6) . 1_655 no
O(3) C(7) 3.576(5) . 2_655 no
N(2) C(3) 3.571(5) . 2_556 no
N(3) C(5) 3.522(5) . 2 no
N(3) C(4) 3.561(5) . 2 no
C(5) C(8) 3.533(5) . 2 no
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
O(3) H(3Oa) O(1) 0.95(6) 1.85(6) 2.784(4) 165(4) 1_665
O(3) H(3Ob) O(2) 0.77 2.06 2.822(5) 170.9 .
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
Ni(1) N(1) C(1) C(2) . . . . 175.4(3) no
Ni(1) N(1) C(4) C(3) . . . . -176.3(3) no
Ni(1) N(1) C(4) C(5) . . . . 2.1(4) no
Ni(1) N(2) C(5) O(1) . . . . 171.5(3) no
Ni(1) N(2) C(5) C(4) . . . . -7.8(4) no
Ni(1) N(2) C(6) C(7) . . . . 21.4(4) no
Ni(1) N(3) C(7) C(6) . . . . 23.1(4) no
Ni(1) N(3) C(8) O(2) . . . . 177.8(3) no
Ni(1) N(3) C(8) C(9) . . . . -0.4(4) no
Ni(1) N(4) C(9) C(8) . . . . -3.6(4) no
Ni(1) N(4) C(9) C(10) . . . . 175.8(3) no
Ni(1) N(4) C(12) C(11) . . . . -178.3(3) no
O(1) C(5) N(2) C(6) . . . . 8.0(6) no
O(1) C(5) C(4) N(1) . . . . -175.9(4) no
O(1) C(5) C(4) C(3) . . . . 2.3(6) no
O(2) C(8) N(3) C(7) . . . . 3.6(7) no
O(2) C(8) C(9) N(4) . . . . -175.7(4) no
O(2) C(8) C(9) C(10) . . . . 5.1(6) no
N(1) Ni(1) N(2) C(5) . . . . 7.5(3) no
N(1) Ni(1) N(2) C(6) . . . . 172.0(3) no
N(1) Ni(1) N(3) C(7) . . . . -11.9(9) no
N(1) Ni(1) N(3) C(8) . . . . 173.4(6) no
N(1) Ni(1) N(4) C(9) . . . . -176.3(3) no
N(1) Ni(1) N(4) C(12) . . . . -2.1(4) no
N(1) C(1) C(2) C(3) . . . . 1.0(4) no
N(1) C(4) C(3) C(2) . . . . -0.7(5) no
N(1) C(4) C(5) N(2) . . . . 3.5(5) no
N(2) Ni(1) N(1) C(1) . . . . 178.1(4) no
N(2) Ni(1) N(1) C(4) . . . . -5.1(3) no
N(2) Ni(1) N(3) C(7) . . . . -9.6(3) no
N(2) Ni(1) N(3) C(8) . . . . 175.7(3) no
N(2) Ni(1) N(4) C(9) . . . . -13.7(8) no
N(2) Ni(1) N(4) C(12) . . . . 160.5(6) no
N(2) C(5) C(4) C(3) . . . . -178.3(4) no
N(2) C(6) C(7) N(3) . . . . -26.2(4) no
N(3) Ni(1) N(1) C(1) . . . . -179.6(6) no
N(3) Ni(1) N(1) C(4) . . . . -2.8(9) no
N(3) Ni(1) N(2) C(5) . . . . -172.1(3) no
N(3) Ni(1) N(2) C(6) . . . . -7.6(3) no
N(3) Ni(1) N(4) C(9) . . . . 2.6(3) no
N(3) Ni(1) N(4) C(12) . . . . 176.8(4) no
N(3) C(8) C(9) N(4) . . . . 2.7(5) no
N(3) C(8) C(9) C(10) . . . . -176.5(4) no
N(4) Ni(1) N(1) C(1) . . . . -5.3(4) no
N(4) Ni(1) N(1) C(4) . . . . 171.5(3) no
N(4) Ni(1) N(2) C(5) . . . . -155.8(6) no
N(4) Ni(1) N(2) C(6) . . . . 8.7(8) no
N(4) Ni(1) N(3) C(7) . . . . 173.6(3) no
N(4) Ni(1) N(3) C(8) . . . . -1.1(3) no
N(4) C(9) C(10) C(11) . . . . 3.9(5) no
N(4) C(12) C(11) C(10) . . . . 6.2(4) no
C(1) N(1) C(4) C(3) . . . . 1.3(5) no
C(1) N(1) C(4) C(5) . . . . 179.8(3) no
C(1) C(2) C(3) C(4) . . . . -0.3(4) no
C(2) C(1) N(1) C(4) . . . . -1.4(4) no
C(2) C(3) C(4) C(5) . . . . -178.8(3) no
C(4) C(5) N(2) C(6) . . . . -171.3(3) no
C(5) N(2) C(6) C(7) . . . . -175.3(3) no
C(6) C(7) N(3) C(8) . . . . -162.5(4) no
C(7) N(3) C(8) C(9) . . . . -174.7(3) no
C(8) C(9) N(4) C(12) . . . . -179.3(3) no
C(8) C(9) C(10) C(11) . . . . -176.9(4) no
C(9) N(4) C(12) C(11) . . . . -4.1(4) no
C(9) C(10) C(11) C(12) . . . . -5.9(4) no
C(10) C(9) N(4) C(12) . . . . 0.1(5) no
