#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/05/2230586.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_2230586
loop_
_publ_author_name
'Ma, Jian-Hua'
'Wu, Wen-Shi'
'Zhang, Xiao-Qing'
'Tang, Sheng-Jiao'
'Lin, Xin-Yong'
_publ_section_title
;
 Bis[μ-N'-(2-oxidobenzylidene)thiophene-2-carbohydrazidato]bis[dimethanolnickel(II)]
;
_journal_coeditor_code           BV2181
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m910
_journal_paper_doi               10.1107/S160053681102143X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni2 (C12 H8 N2 O2 S)2 (C H4 O)4]'
_chemical_formula_moiety         'C28 H32 N4 Ni2 O8 S2'
_chemical_formula_sum            'C28 H32 N4 Ni2 O8 S2'
_chemical_formula_weight         734.12
_chemical_name_systematic
;
Bis[μ-N'-(2-oxidobenzylidene)thiophene-2-
carbohydrazidato]bis[dimethanolnickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.6720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7958(14)
_cell_length_b                   7.8880(8)
_cell_length_c                   14.4219(16)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.05
_cell_volume                     1518.2(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0370
_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)+(0.0375P)²+0.8784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                3137
_reflns_number_total             3484
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv2181.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230586
_cod_database_fobs_code          2230586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.39217(2) 0.56046(3) 0.449805(19) 0.02409(10) Uani d . 1 1 . .
S S1A 0.03964(10) 0.9026(2) 0.32607(15) 0.0563(5) Uani d PD 0.881(3) 1 A 1
C C1A 0.1016(3) 0.7392(5) 0.3958(3) 0.0273(7) Uani d PD 0.881(3) 1 A 1
C C2A 0.0491(6) 0.6804(10) 0.4605(6) 0.0408(11) Uani d PD 0.881(3) 1 A 1
H H2AA 0.0709 0.5952 0.5056 0.049 Uiso calc PR 0.881(3) 1 A 1
C C3A -0.0430(3) 0.7708(5) 0.4469(4) 0.0436(9) Uani d PD 0.881(3) 1 A 1
H H3AA -0.0897 0.7471 0.4816 0.052 Uiso calc PR 0.881(3) 1 A 1
C C4A -0.0570(3) 0.8928(6) 0.3797(3) 0.0495(10) Uani d PD 0.881(3) 1 A 1
H H4AA -0.1127 0.9635 0.3643 0.059 Uiso calc PR 0.881(3) 1 A 1
S S1B 0.0546(13) 0.687(2) 0.4652(14) 0.0563(5) Uani d PD 0.119(3) 1 A 2
C C1B 0.104(3) 0.767(5) 0.379(3) 0.0273(7) Uani d PD 0.119(3) 1 A 2
C C2B 0.053(3) 0.914(6) 0.338(4) 0.0408(11) Uani d PD 0.119(3) 1 A 2
H H2BA 0.0773 1.0035 0.3088 0.049 Uiso calc PR 0.119(3) 1 A 2
C C3B -0.046(2) 0.896(5) 0.352(2) 0.0436(9) Uani d PD 0.119(3) 1 A 2
H H3BA -0.1026 0.9367 0.3086 0.052 Uiso calc PR 0.119(3) 1 A 2
C C4B -0.049(3) 0.814(6) 0.433(3) 0.0495(10) Uani d PD 0.119(3) 1 A 2
H H4BA -0.0992 0.8237 0.4652 0.059 Uiso calc PR 0.119(3) 1 A 2
O O1 0.24595(12) 0.5752(2) 0.45082(12) 0.0313(4) Uani d . 1 1 A .
O O2 0.53297(11) 0.57985(18) 0.43430(11) 0.0263(3) Uani d . 1 1 . .
O O3 0.42607(13) 0.7737(2) 0.54454(13) 0.0401(4) Uani d . 1 1 . .
H H16 0.4807 0.7471 0.5794 0.060 Uiso d R 1 1 . .
O O4 0.36612(12) 0.3220(2) 0.36958(12) 0.0322(4) Uani d . 1 1 . .
H H15 0.3433 0.3266 0.3113 0.048 Uiso d R 1 1 . .
N N1 0.24055(14) 0.7622(2) 0.32434(14) 0.0288(4) Uani d . 1 1 A .
N N2 0.34061(13) 0.7130(2) 0.33827(13) 0.0259(4) Uani d . 1 1 . .
C C5 0.20199(16) 0.6862(3) 0.38915(16) 0.0262(4) Uani d . 1 1 . .
C C6 0.39124(17) 0.7867(3) 0.28636(16) 0.0285(5) Uani d . 1 1 . .
H H6A 0.3575 0.8637 0.2406 0.034 Uiso calc R 1 1 . .
C C7 0.49684(16) 0.7591(3) 0.29352(16) 0.0260(4) Uani d . 1 1 . .
C C8 0.56252(16) 0.6577(3) 0.36440(15) 0.0244(4) Uani d . 1 1 . .
C C9 0.66258(17) 0.6423(3) 0.35929(17) 0.0317(5) Uani d . 1 1 . .
H H9A 0.7066 0.5765 0.4047 0.038 Uiso calc R 1 1 . .
C C10 0.69723(19) 0.7222(3) 0.28877(19) 0.0374(6) Uani d . 1 1 . .
H H10A 0.7638 0.7088 0.2873 0.045 Uiso calc R 1 1 . .
C C11 0.63412(19) 0.8220(3) 0.22015(18) 0.0375(6) Uani d . 1 1 . .
H H11A 0.6578 0.8766 0.1731 0.045 Uiso calc R 1 1 . .
C C12 0.53578(18) 0.8385(3) 0.22323(18) 0.0330(5) Uani d . 1 1 . .
H H12A 0.4932 0.9049 0.1770 0.040 Uiso calc R 1 1 . .
C C13 0.3631(3) 0.8355(4) 0.6013(3) 0.0574(8) Uani d . 1 1 . .
H H13A 0.3956 0.9281 0.6402 0.086 Uiso calc R 1 1 . .
H H13B 0.3503 0.7462 0.6419 0.086 Uiso calc R 1 1 . .
H H13C 0.3009 0.8738 0.5602 0.086 Uiso calc R 1 1 . .
C C14 0.3199(2) 0.1845(3) 0.4077(2) 0.0448(6) Uani d . 1 1 . .
H H14A 0.2951 0.1025 0.3582 0.067 Uiso calc R 1 1 . .
H H14B 0.2654 0.2271 0.4311 0.067 Uiso calc R 1 1 . .
H H14C 0.3685 0.1319 0.4593 0.067 Uiso calc R 1 1 . .
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'
S S 0.1246 0.1234 '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
N2 Ni1 O2 . . 91.24(7) y
N2 Ni1 O1 . . 79.53(7) y
O2 Ni1 O1 . . 170.42(6) y
N2 Ni1 O2 . 3_666 170.91(7) y
O2 Ni1 O2 . 3_666 80.27(7) y
O1 Ni1 O2 . 3_666 108.78(6) y
N2 Ni1 O3 . . 90.93(8) y
O2 Ni1 O3 . . 87.16(7) y
O1 Ni1 O3 . . 90.41(7) y
O2 Ni1 O3 3_666 . 85.43(7) y
N2 Ni1 O4 . . 96.61(7) y
O2 Ni1 O4 . . 92.32(6) y
O1 Ni1 O4 . . 91.30(6) y
O2 Ni1 O4 3_666 . 87.05(6) y
O3 Ni1 O4 . . 172.44(7) y
C4A S1A C1A . . 91.74(17) ?
C2A C1A C5 . . 127.2(4) ?
C2A C1A S1A . . 112.0(4) ?
C5 C1A S1A . . 120.6(2) ?
C1A C2A C3A . . 109.6(6) ?
C1A C2A H2AA . . 125.2 ?
C3A C2A H2AA . . 125.2 ?
C4A C3A C2A . . 114.6(5) ?
C4A C3A H3AA . . 122.7 ?
C2A C3A H3AA . . 122.7 ?
C3A C4A S1A . . 112.0(3) ?
C3A C4A H4AA . . 124.0 ?
S1A C4A H4AA . . 124.0 ?
C1B S1B C4B . . 92.8(12) ?
C2B C1B C5 . . 139(2) ?
C2B C1B S1B . . 111.3(17) ?
C5 C1B S1B . . 107.6(17) ?
C1B C2B C3B . . 105(2) ?
C1B C2B H2BA . . 127.7 ?
C3B C2B H2BA . . 127.7 ?
C4B C3B C2B . . 114(2) ?
C4B C3B H3BA . . 122.8 ?
C2B C3B H3BA . . 122.8 ?
C3B C4B S1B . . 107.8(18) ?
C3B C4B H4BA . . 126.1 ?
S1B C4B H4BA . . 126.1 ?
C5 O1 Ni1 . . 109.30(14) ?
C8 O2 Ni1 . . 127.45(13) ?
C8 O2 Ni1 . 3_666 132.76(14) ?
Ni1 O2 Ni1 . 3_666 99.73(7) ?
C13 O3 Ni1 . . 124.72(17) ?
C13 O3 H16 . . 109.6 ?
Ni1 O3 H16 . . 102.0 ?
C14 O4 Ni1 . . 118.42(15) ?
C14 O4 H15 . . 109.5 ?
Ni1 O4 H15 . . 118.2 ?
C5 N1 N2 . . 109.27(17) ?
C6 N2 N1 . . 116.97(18) ?
C6 N2 Ni1 . . 127.48(15) ?
N1 N2 Ni1 . . 114.92(14) ?
O1 C5 N1 . . 126.2(2) ?
O1 C5 C1B . . 128.6(10) ?
N1 C5 C1B . . 105.0(9) ?
O1 C5 C1A . . 115.8(2) ?
N1 C5 C1A . . 117.9(2) ?
N2 C6 C7 . . 125.1(2) ?
N2 C6 H6A . . 117.4 ?
C7 C6 H6A . . 117.4 ?
C12 C7 C8 . . 118.4(2) ?
C12 C7 C6 . . 116.2(2) ?
C8 C7 C6 . . 125.4(2) ?
O2 C8 C9 . . 119.57(19) ?
O2 C8 C7 . . 122.76(19) ?
C9 C8 C7 . . 117.7(2) ?
C10 C9 C8 . . 121.8(2) ?
C10 C9 H9A . . 119.1 ?
C8 C9 H9A . . 119.1 ?
C9 C10 C11 . . 120.9(2) ?
C9 C10 H10A . . 119.6 ?
C11 C10 H10A . . 119.6 ?
C12 C11 C10 . . 118.5(2) ?
C12 C11 H11A . . 120.7 ?
C10 C11 H11A . . 120.7 ?
C11 C12 C7 . . 122.7(2) ?
C11 C12 H12A . . 118.6 ?
C7 C12 H12A . . 118.6 ?
O3 C13 H13A . . 109.5 ?
O3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O4 C14 H14A . . 109.5 ?
O4 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O4 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
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 N2 . 1.9906(18) y
Ni1 O2 . 2.0165(16) y
Ni1 O1 . 2.0244(16) y
Ni1 O2 3_666 2.0521(15) y
Ni1 O3 . 2.1425(17) y
Ni1 O4 . 2.1897(16) y
S1A C4A . 1.704(4) ?
S1A C1A . 1.722(3) ?
C1A C2A . 1.397(8) ?
C1A C5 . 1.474(4) ?
C2A C3A . 1.427(8) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.345(5) ?
C3A H3AA . 0.9300 ?
C4A H4AA . 0.9300 ?
S1B C1B . 1.680(18) ?
S1B C4B . 1.710(18) ?
C1B C2B . 1.41(2) ?
C1B C5 . 1.47(3) ?
C2B C3B . 1.43(2) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.344(19) ?
C3B H3BA . 0.9300 ?
C4B H4BA . 0.9300 ?
O1 C5 . 1.285(3) ?
O2 C8 . 1.330(3) ?
O2 Ni1 3_666 2.0521(15) ?
O3 C13 . 1.422(3) ?
O3 H16 . 0.8200 ?
O4 C14 . 1.436(3) ?
O4 H15 . 0.8206 ?
N1 C5 . 1.330(3) ?
N1 N2 . 1.399(3) ?
N2 C6 . 1.285(3) ?
C6 C7 . 1.451(3) ?
C6 H6A . 0.9300 ?
C7 C12 . 1.409(3) ?
C7 C8 . 1.427(3) ?
C8 C9 . 1.406(3) ?
C9 C10 . 1.381(3) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.386(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.375(4) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
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
O3 H16 O4 3_666 0.82 2.13 2.920(2) 163.0
O4 H15 N1 2_545 0.82 2.07 2.850(2) 159.4
O4 H15 S1A 2_545 0.82 2.92 3.452(3) 124.7
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
C4A S1A C1A C2A . . . . -1.0(5) ?
C4A S1A C1A C5 . . . . -176.0(4) ?
C5 C1A C2A C3A . . . . 176.7(5) ?
S1A C1A C2A C3A . . . . 2.0(7) ?
C1A C2A C3A C4A . . . . -2.3(7) ?
C2A C3A C4A S1A . . . . 1.6(6) ?
C1A S1A C4A C3A . . . . -0.4(4) ?
C4B S1B C1B C2B . . . . 12(5) ?
C4B S1B C1B C5 . . . . 178(3) ?
C5 C1B C2B C3B . . . . 175(5) ?
S1B C1B C2B C3B . . . . -26(5) ?
C1B C2B C3B C4B . . . . 33(6) ?
C2B C3B C4B S1B . . . . -25(5) ?
C1B S1B C4B C3B . . . . 7(4) ?
N2 Ni1 O1 C5 . . . . -7.40(15) ?
O2 Ni1 O1 C5 3_666 . . . 168.79(14) ?
O3 Ni1 O1 C5 . . . . 83.47(15) ?
O4 Ni1 O1 C5 . . . . -103.89(15) ?
N2 Ni1 O2 C8 . . . . -5.77(17) ?
O2 Ni1 O2 C8 3_666 . . . 177.5(2) ?
O3 Ni1 O2 C8 . . . . -96.64(17) ?
O4 Ni1 O2 C8 . . . . 90.90(17) ?
N2 Ni1 O2 Ni1 . . . 3_666 176.73(7) ?
O2 Ni1 O2 Ni1 3_666 . . 3_666 0.0 ?
O3 Ni1 O2 Ni1 . . . 3_666 85.85(7) ?
O4 Ni1 O2 Ni1 . . . 3_666 -86.60(7) ?
N2 Ni1 O3 C13 . . . . 97.2(2) ?
O2 Ni1 O3 C13 . . . . -171.6(2) ?
O1 Ni1 O3 C13 . . . . 17.7(2) ?
O2 Ni1 O3 C13 3_666 . . . -91.1(2) ?
N2 Ni1 O4 C14 . . . . -134.19(17) ?
O2 Ni1 O4 C14 . . . . 134.29(17) ?
O1 Ni1 O4 C14 . . . . -54.58(17) ?
O2 Ni1 O4 C14 3_666 . . . 54.16(17) ?
C5 N1 N2 C6 . . . . -174.3(2) ?
C5 N1 N2 Ni1 . . . . -2.7(2) ?
O2 Ni1 N2 C6 . . . . -1.2(2) ?
O1 Ni1 N2 C6 . . . . 176.2(2) ?
O3 Ni1 N2 C6 . . . . 85.9(2) ?
O4 Ni1 N2 C6 . . . . -93.7(2) ?
O2 Ni1 N2 N1 . . . . -171.80(14) ?
O1 Ni1 N2 N1 . . . . 5.62(14) ?
O3 Ni1 N2 N1 . . . . -84.62(15) ?
O4 Ni1 N2 N1 . . . . 95.73(15) ?
Ni1 O1 C5 N1 . . . . 9.3(3) ?
Ni1 O1 C5 C1B . . . . -165(3) ?
Ni1 O1 C5 C1A . . . . -167.0(3) ?
N2 N1 C5 O1 . . . . -4.8(3) ?
N2 N1 C5 C1B . . . . 171(2) ?
N2 N1 C5 C1A . . . . 171.5(3) ?
C2B C1B C5 O1 . . . . 159(5) ?
S1B C1B C5 O1 . . . . 0(4) ?
C2B C1B C5 N1 . . . . -17(7) ?
S1B C1B C5 N1 . . . . -176(2) ?
C2B C1B C5 C1A . . . . 166(16) ?
S1B C1B C5 C1A . . . . 7(8) ?
C2A C1A C5 O1 . . . . -1.0(7) ?
S1A C1A C5 O1 . . . . 173.2(3) ?
C2A C1A C5 N1 . . . . -177.7(5) ?
S1A C1A C5 N1 . . . . -3.4(5) ?
C2A C1A C5 C1B . . . . -174(11) ?
S1A C1A C5 C1B . . . . 0(10) ?
N1 N2 C6 C7 . . . . 176.82(19) ?
Ni1 N2 C6 C7 . . . . 6.4(3) ?
N2 C6 C7 C12 . . . . 173.4(2) ?
N2 C6 C7 C8 . . . . -5.7(4) ?
Ni1 O2 C8 C9 . . . . -172.88(15) ?
Ni1 O2 C8 C9 3_666 . . . 3.8(3) ?
Ni1 O2 C8 C7 . . . . 7.7(3) ?
Ni1 O2 C8 C7 3_666 . . . -175.67(15) ?
C12 C7 C8 O2 . . . . 179.0(2) ?
C6 C7 C8 O2 . . . . -1.8(3) ?
C12 C7 C8 C9 . . . . -0.4(3) ?
C6 C7 C8 C9 . . . . 178.7(2) ?
O2 C8 C9 C10 . . . . -179.3(2) ?
C7 C8 C9 C10 . . . . 0.2(3) ?
C8 C9 C10 C11 . . . . 0.3(4) ?
C9 C10 C11 C12 . . . . -0.6(4) ?
C10 C11 C12 C7 . . . . 0.4(4) ?
C8 C7 C12 C11 . . . . 0.1(4) ?
C6 C7 C12 C11 . . . . -179.1(2) ?
