#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512802.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_1512802
loop_
_publ_author_name
'Tarlok S. Lobana'
'Poonam Kumari'
'Geeta Hundal'
'Ray J. Butcher'
'A. Castineiras'
'Takashiro Akitsu'
_publ_section_title
;
 Metal derivatives of N1-substituted thiosemicarbazones: Synthesis,
 structures and spectroscopy of nickel(II) and cobalt(III) complexes
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              605
_journal_page_last               615
_journal_paper_doi               10.1016/j.ica.2012.09.021
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C28 H24 N6 Ni S2'
_chemical_formula_sum            'C28 H24 N6 Ni S2'
_chemical_formula_weight         567.36
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.357(2)
_cell_angle_beta                 75.071(2)
_cell_angle_gamma                84.480(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4471(5)
_cell_length_b                   10.7504(6)
_cell_length_c                   12.6360(6)
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.384
_cell_measurement_theta_min      2.44
_cell_volume                     1230.63(11)
_computing_cell_refinement       'APEX2 Software (Bruker, 2005)'
_computing_data_collection       'APEX2 Software (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25885
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.9250
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.7832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                4030
_reflns_number_total             5042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-605-615-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               1512802
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
Ni1 Ni 0.75890(3) -0.00339(2) 0.49084(2) 0.01191(9) Uani 1 1 d .
S1 S 0.58418(6) 0.08905(5) 0.61179(5) 0.01883(14) Uani 1 1 d .
S2 S 0.94510(6) -0.09135(5) 0.37538(5) 0.01871(14) Uani 1 1 d .
N12 N 0.70483(19) -0.15570(16) 0.57949(14) 0.0129(4) Uani 1 1 d .
N13 N 0.57018(19) -0.15928(16) 0.65879(14) 0.0133(4) Uani 1 1 d .
N14 N 0.37964(19) -0.03048(17) 0.75609(14) 0.0156(4) Uani 1 1 d .
H14A H 0.3387 0.0473 0.7616 0.019 Uiso 1 1 d R
N22 N 0.80827(18) 0.14932(16) 0.40166(14) 0.0118(4) Uani 1 1 d .
N23 N 0.94553(19) 0.15791(16) 0.32774(14) 0.0133(4) Uani 1 1 d .
N24 N 1.14619(19) 0.03811(16) 0.23413(14) 0.0151(4) Uani 1 1 d .
H24A H 1.2023 -0.0304 0.2468 0.018 Uiso 1 1 d R
C11 C 0.6824(2) -0.3943(2) 0.75027(17) 0.0138(5) Uani 1 1 d .
H11 H 0.6499 -0.3218 0.7898 0.017 Uiso 1 1 d R
C12 C 0.6616(2) -0.5125(2) 0.80350(18) 0.0167(5) Uani 1 1 d .
H12 H 0.6165 -0.5206 0.8800 0.020 Uiso 1 1 d R
C13 C 0.7060(2) -0.6192(2) 0.74649(18) 0.0179(5) Uani 1 1 d .
H13 H 0.6877 -0.6996 0.7833 0.021 Uiso 1 1 d R
C14 C 0.7773(2) -0.6081(2) 0.63527(18) 0.0171(5) Uani 1 1 d .
H14 H 0.8092 -0.6808 0.5960 0.020 Uiso 1 1 d R
C15 C 0.8014(2) -0.4898(2) 0.58223(18) 0.0149(5) Uani 1 1 d .
H15 H 0.8529 -0.4821 0.5069 0.018 Uiso 1 1 d R
C16 C 0.7514(2) -0.38201(19) 0.63787(17) 0.0123(4) Uani 1 1 d .
C17 C 0.7828(2) -0.2621(2) 0.57288(17) 0.0139(5) Uani 1 1 d .
H17 H 0.8732 -0.2626 0.5182 0.017 Uiso 1 1 d R
C18 C 0.5086(2) -0.0477(2) 0.67811(17) 0.0139(5) Uani 1 1 d .
C19 C 0.3078(2) -0.1149(2) 0.84148(17) 0.0134(5) Uani 1 1 d .
C21 C 0.8875(2) 0.4241(2) 0.30517(17) 0.0151(5) Uani 1 1 d .
H21 H 0.9731 0.3680 0.2918 0.018 Uiso 1 1 d R
C22 C 0.8981(3) 0.5503(2) 0.27312(17) 0.0171(5) Uani 1 1 d .
H22 H 0.9917 0.5803 0.2392 0.020 Uiso 1 1 d R
C23 C 0.7750(3) 0.6336(2) 0.28932(18) 0.0201(5) Uani 1 1 d .
H23 H 0.7843 0.7200 0.2670 0.024 Uiso 1 1 d R
C24 C 0.6379(3) 0.5901(2) 0.33869(18) 0.0191(5) Uani 1 1 d .
H24 H 0.5523 0.6463 0.3486 0.023 Uiso 1 1 d R
C25 C 0.6268(2) 0.4646(2) 0.37307(17) 0.0147(5) Uani 1 1 d .
H25 H 0.5330 0.4356 0.4081 0.018 Uiso 1 1 d R
C26 C 0.7505(2) 0.37902(19) 0.35758(16) 0.0121(4) Uani 1 1 d .
C27 C 0.7233(2) 0.25240(19) 0.40738(17) 0.0134(5) Uani 1 1 d .
H27 H 0.6266 0.2438 0.4520 0.016 Uiso 1 1 d R
C28 C 1.0131(2) 0.0482(2) 0.31011(17) 0.0131(4) Uani 1 1 d .
C29 C 1.2079(2) 0.1243(2) 0.14698(17) 0.0139(5) Uani 1 1 d .
C110 C 0.3335(2) -0.2443(2) 0.83963(18) 0.0155(5) Uani 1 1 d .
H110 H 0.3995 -0.2800 0.7782 0.019 Uiso 1 1 d R
C111 C 0.2612(2) -0.3210(2) 0.92876(18) 0.0184(5) Uani 1 1 d .
H111 H 0.2783 -0.4094 0.9277 0.022 Uiso 1 1 d R
C112 C 0.1650(2) -0.2697(2) 1.01862(18) 0.0213(5) Uani 1 1 d .
H112 H 0.1173 -0.3225 1.0795 0.026 Uiso 1 1 d R
C113 C 0.1388(2) -0.1406(2) 1.01934(18) 0.0207(5) Uani 1 1 d .
H113 H 0.0722 -0.1047 1.0804 0.025 Uiso 1 1 d R
C114 C 0.2099(2) -0.0638(2) 0.93099(18) 0.0174(5) Uani 1 1 d .
H114 H 0.1912 0.0246 0.9316 0.021 Uiso 1 1 d R
C210 C 1.3570(2) 0.1046(2) 0.09668(17) 0.0147(5) Uani 1 1 d .
H210 H 1.4137 0.0367 0.1234 0.018 Uiso 1 1 d R
C211 C 1.4231(2) 0.1832(2) 0.00762(17) 0.0176(5) Uani 1 1 d .
H211 H 1.5253 0.1702 -0.0250 0.021 Uiso 1 1 d R
C212 C 1.3411(2) 0.2809(2) -0.03394(18) 0.0192(5) Uani 1 1 d .
H212 H 1.3861 0.3343 -0.0954 0.023 Uiso 1 1 d R
C213 C 1.1922(2) 0.2992(2) 0.01557(18) 0.0187(5) Uani 1 1 d .
H213 H 1.1355 0.3661 -0.0125 0.022 Uiso 1 1 d R
C214 C 1.1244(2) 0.2221(2) 0.10538(17) 0.0156(5) Uani 1 1 d .
H214 H 1.0223 0.2356 0.1380 0.019 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N22 Ni1 N12 178.62(8) y
N22 Ni1 S1 93.80(5) y
N12 Ni1 S1 85.55(5) y
N22 Ni1 S2 85.47(5) y
N12 Ni1 S2 95.27(5) y
S1 Ni1 S2 175.89(3) y
C18 S1 Ni1 95.88(7) ?
C28 S2 Ni1 95.41(7) ?
C17 N12 N13 113.79(17) ?
C17 N12 Ni1 125.64(15) ?
N13 N12 Ni1 120.57(13) ?
C18 N13 N12 111.95(17) ?
C18 N14 C19 129.89(18) ?
C18 N14 H14A 117.1 ?
C19 N14 H14A 112.5 ?
C27 N22 N23 114.72(17) ?
C27 N22 Ni1 124.52(14) ?
N23 N22 Ni1 120.69(13) ?
C28 N23 N22 111.54(17) ?
C28 N24 C29 129.06(18) ?
C28 N24 H24A 113.4 ?
C29 N24 H24A 117.3 ?
C12 C11 C16 119.8(2) ?
C12 C11 H11 120.1 ?
C16 C11 H11 120.1 ?
C11 C12 C13 120.8(2) ?
C11 C12 H12 119.6 ?
C13 C12 H12 119.6 ?
C12 C13 C14 119.9(2) ?
C12 C13 H13 120.0 ?
C14 C13 H13 120.1 ?
C15 C14 C13 119.4(2) ?
C15 C14 H14 120.3 ?
C13 C14 H14 120.3 ?
C14 C15 C16 121.0(2) ?
C14 C15 H15 119.6 ?
C16 C15 H15 119.5 ?
C15 C16 C11 119.06(19) ?
C15 C16 C17 116.01(19) ?
C11 C16 C17 124.86(19) ?
N12 C17 C16 129.31(19) ?
N12 C17 H17 115.3 ?
C16 C17 H17 115.4 ?
N13 C18 N14 121.14(19) ?
N13 C18 S1 123.60(16) ?
N14 C18 S1 115.24(16) ?
C114 C19 C110 119.8(2) ?
C114 C19 N14 117.23(19) ?
C110 C19 N14 122.94(19) ?
C22 C21 C26 120.0(2) ?
C22 C21 H21 120.0 ?
C26 C21 H21 120.0 ?
C23 C22 C21 121.2(2) ?
C23 C22 H22 119.4 ?
C21 C22 H22 119.4 ?
C22 C23 C24 119.6(2) ?
C22 C23 H23 120.2 ?
C24 C23 H23 120.3 ?
C25 C24 C23 119.5(2) ?
C25 C24 H24 120.2 ?
C23 C24 H24 120.2 ?
C24 C25 C26 121.6(2) ?
C24 C25 H25 119.3 ?
C26 C25 H25 119.1 ?
C21 C26 C25 118.00(19) ?
C21 C26 C27 126.6(2) ?
C25 C26 C27 115.20(19) ?
N22 C27 C26 131.4(2) ?
N22 C27 H27 114.3 ?
C26 C27 H27 114.3 ?
N23 C28 N24 119.56(19) ?
N23 C28 S2 124.23(16) ?
N24 C28 S2 116.21(16) ?
C210 C29 C214 119.5(2) ?
C210 C29 N24 117.58(19) ?
C214 C29 N24 122.81(19) ?
C19 C110 C111 119.3(2) ?
C19 C110 H110 120.3 ?
C111 C110 H110 120.4 ?
C112 C111 C110 120.8(2) ?
C112 C111 H111 119.7 ?
C110 C111 H111 119.5 ?
C111 C112 C113 119.6(2) ?
C111 C112 H112 120.3 ?
C113 C112 H112 120.2 ?
C114 C113 C112 120.0(2) ?
C114 C113 H113 119.9 ?
C112 C113 H113 120.1 ?
C113 C114 C19 120.5(2) ?
C113 C114 H114 119.8 ?
C19 C114 H114 119.7 ?
C211 C210 C29 120.4(2) ?
C211 C210 H210 119.8 ?
C29 C210 H210 119.8 ?
C212 C211 C210 120.5(2) ?
C212 C211 H211 119.8 ?
C210 C211 H211 119.8 ?
C211 C212 C213 118.9(2) ?
C211 C212 H212 120.5 ?
C213 C212 H212 120.5 ?
C212 C213 C214 121.4(2) ?
C212 C213 H213 119.3 ?
C214 C213 H213 119.3 ?
C213 C214 C29 119.3(2) ?
C213 C214 H214 120.3 ?
C29 C214 H214 120.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N22 1.9223(17) y
Ni1 N12 1.9241(17) y
Ni1 S1 2.1751(6) y
Ni1 S2 2.1785(6) y
S1 C18 1.739(2) ?
S2 C28 1.736(2) ?
N12 C17 1.297(3) ?
N12 N13 1.403(2) ?
N13 C18 1.299(3) ?
N14 C18 1.365(3) ?
N14 C19 1.413(3) ?
N14 H14A 0.8882 ?
N22 C27 1.301(3) ?
N22 N23 1.394(2) ?
N23 C28 1.297(3) ?
N24 C28 1.374(3) ?
N24 C29 1.408(3) ?
N24 H24A 0.8914 ?
C11 C12 1.384(3) ?
C11 C16 1.401(3) ?
C11 H11 0.9500 ?
C12 C13 1.387(3) ?
C12 H12 0.9500 ?
C13 C14 1.392(3) ?
C13 H13 0.9500 ?
C14 C15 1.389(3) ?
C14 H14 0.9500 ?
C15 C16 1.394(3) ?
C15 H15 0.9500 ?
C16 C17 1.471(3) ?
C17 H17 0.9500 ?
C19 C114 1.387(3) ?
C19 C110 1.390(3) ?
C21 C22 1.383(3) ?
C21 C26 1.401(3) ?
C21 H21 0.9500 ?
C22 C23 1.381(3) ?
C22 H22 0.9500 ?
C23 C24 1.389(3) ?
C23 H23 0.9500 ?
C24 C25 1.382(3) ?
C24 H24 0.9500 ?
C25 C26 1.401(3) ?
C25 H25 0.9500 ?
C26 C27 1.460(3) ?
C27 H27 0.9500 ?
C29 C210 1.393(3) ?
C29 C214 1.396(3) ?
C110 C111 1.394(3) ?
C110 H110 0.9500 ?
C111 C112 1.383(3) ?
C111 H111 0.9500 ?
C112 C113 1.387(3) ?
C112 H112 0.9500 ?
C113 C114 1.385(3) ?
C113 H113 0.9500 ?
C114 H114 0.9500 ?
C210 C211 1.387(3) ?
C210 H210 0.9500 ?
C211 C212 1.386(3) ?
C211 H211 0.9500 ?
C212 C213 1.388(3) ?
C212 H212 0.9500 ?
C213 C214 1.389(3) ?
C213 H213 0.9500 ?
C214 H214 0.9500 ?
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
N24 H24A S1 0.89 3.01 3.6755(19) 133.2 2_756
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
N22 Ni1 S1 C18 167.58(9)
N12 Ni1 S1 C18 -11.21(9)
S2 Ni1 S1 C18 -112.8(4)
N22 Ni1 S2 C28 10.96(9)
N12 Ni1 S2 C28 -170.21(9)
S1 Ni1 S2 C28 -69.0(4)
N22 Ni1 N12 C17 133(3)
S1 Ni1 N12 C17 -165.19(18)
S2 Ni1 N12 C17 10.76(18)
N22 Ni1 N12 N13 -46(3)
S1 Ni1 N12 N13 15.72(14)
S2 Ni1 N12 N13 -168.33(14)
C17 N12 N13 C18 167.56(19)
Ni1 N12 N13 C18 -13.2(2)
N12 Ni1 N22 C27 44(3)
S1 Ni1 N22 C27 -17.62(17)
S2 Ni1 N22 C27 166.44(17)
N12 Ni1 N22 N23 -139(3)
S1 Ni1 N22 N23 159.26(14)
S2 Ni1 N22 N23 -16.68(14)
C27 N22 N23 C28 -167.60(19)
Ni1 N22 N23 C28 15.2(2)
C16 C11 C12 C13 -1.1(3)
C11 C12 C13 C14 2.4(3)
C12 C13 C14 C15 -0.9(3)
C13 C14 C15 C16 -2.0(3)
C14 C15 C16 C11 3.2(3)
C14 C15 C16 C17 -179.7(2)
C12 C11 C16 C15 -1.6(3)
C12 C11 C16 C17 -178.5(2)
N13 N12 C17 C16 -1.8(3)
Ni1 N12 C17 C16 179.03(17)
C15 C16 C17 N12 145.8(2)
C11 C16 C17 N12 -37.3(4)
N12 N13 C18 N14 -177.20(18)
N12 N13 C18 S1 0.7(3)
C19 N14 C18 N13 14.8(3)
C19 N14 C18 S1 -163.26(18)
Ni1 S1 C18 N13 9.2(2)
Ni1 S1 C18 N14 -172.81(15)
C18 N14 C19 C114 157.3(2)
C18 N14 C19 C110 -21.6(4)
C26 C21 C22 C23 -1.6(3)
C21 C22 C23 C24 0.0(3)
C22 C23 C24 C25 1.4(3)
C23 C24 C25 C26 -1.2(3)
C22 C21 C26 C25 1.7(3)
C22 C21 C26 C27 -172.4(2)
C24 C25 C26 C21 -0.4(3)
C24 C25 C26 C27 174.4(2)
N23 N22 C27 C26 -6.4(3)
Ni1 N22 C27 C26 170.66(17)
C21 C26 C27 N22 -12.2(4)
C25 C26 C27 N22 173.5(2)
N22 N23 C28 N24 175.98(17)
N22 N23 C28 S2 -2.9(3)
C29 N24 C28 N23 -20.0(3)
C29 N24 C28 S2 159.02(18)
Ni1 S2 C28 N23 -7.73(19)
Ni1 S2 C28 N24 173.35(15)
C28 N24 C29 C210 166.1(2)
C28 N24 C29 C214 -18.2(3)
C114 C19 C110 C111 -0.7(3)
N14 C19 C110 C111 178.1(2)
C19 C110 C111 C112 -0.1(3)
C110 C111 C112 C113 0.8(3)
C111 C112 C113 C114 -0.7(3)
C112 C113 C114 C19 -0.2(3)
C110 C19 C114 C113 0.9(3)
N14 C19 C114 C113 -178.0(2)
C214 C29 C210 C211 1.5(3)
N24 C29 C210 C211 177.45(19)
C29 C210 C211 C212 -1.3(3)
C210 C211 C212 C213 0.5(3)
C211 C212 C213 C214 0.0(3)
C212 C213 C214 C29 0.2(3)
C210 C29 C214 C213 -1.0(3)
N24 C29 C214 C213 -176.7(2)
