#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:23:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179576 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504106.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_4504106
loop_
_publ_author_name
'Wang, Xiao-Feng'
'Lv, Yang'
'Okamura, Taka-aki'
'Kawaguchi, Hiroyuki'
'Wu, Gang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Structure Variation of Mercury(II) Halide Complexes with Different
 Imidazole-Containing Ligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1125
_journal_paper_doi               10.1021/cg060814c
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C21 H24 Br4 Hg2 N6 '
_chemical_formula_sum            'C21 H24 Br4 Hg2 N6'
_chemical_formula_weight         1081.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sat Jan 13 20:21:19 2007'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.407(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.585(5)
_cell_length_b                   11.901(3)
_cell_length_c                   19.438(5)
_cell_measurement_reflns_used    11913
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2675.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20810
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    17.459
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.238
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0481
_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)+(0.0373P)²+8.9908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                4583
_reflns_number_total             6114
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg060814csi20070307_054928.cif
_cod_data_source_block           6
_cod_original_cell_volume        2675.4(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4504106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Hg1 Hg 0.50653(3) 0.26200(3) 0.240811(16) 0.03554(12) Uani 1 1 d .
Hg2 Hg 0.17484(3) 0.49397(3) 0.134963(16) 0.03275(11) Uani 1 1 d .
Br1 Br 0.53331(9) 0.46466(8) 0.30081(5) 0.0382(2) Uani 1 1 d .
Br2 Br 0.27175(9) 0.66859(9) 0.20304(6) 0.0490(3) Uani 1 1 d .
Br3 Br 0.25590(8) 0.29902(8) 0.17117(5) 0.0361(2) Uani 1 1 d .
Br4 Br 0.15778(11) 0.54939(8) 0.01049(4) 0.0476(3) Uani 1 1 d .
N11 N 0.6568(6) 0.2080(5) 0.0470(3) 0.0203(14) Uani 1 1 d .
N12 N 0.5614(6) 0.2540(5) 0.1373(3) 0.0218(14) Uani 1 1 d .
N31 N 0.3054(6) 0.2038(5) 0.4145(3) 0.0263(15) Uani 1 1 d .
N32 N 0.4132(6) 0.1996(5) 0.3265(3) 0.0258(15) Uani 1 1 d .
N51 N -0.0752(6) 0.4950(6) 0.2908(3) 0.0258(16) Uani 1 1 d .
N52 N 0.0114(7) 0.4951(6) 0.1930(3) 0.0327(18) Uani 1 1 d .
C1 C 0.8060(7) 0.0594(6) 0.0325(3) 0.0184(16) Uani 1 1 d .
C2 C 0.7607(7) -0.0492(7) 0.0222(4) 0.0218(17) Uani 1 1 d .
C3 C 0.8213(7) -0.1421(6) 0.0483(4) 0.0221(17) Uani 1 1 d .
C4 C 0.9275(7) -0.1289(7) 0.0860(4) 0.0230(17) Uani 1 1 d .
C5 C 0.9731(7) -0.0204(7) 0.0952(4) 0.0248(18) Uani 1 1 d .
C6 C 0.9118(7) 0.0743(6) 0.0708(4) 0.0200(16) Uani 1 1 d .
C11 C 0.7431(7) 0.1599(7) 0.0022(4) 0.0257(18) Uani 1 1 d .
H1 H 0.8004 0.2187 -0.0074 0.031 Uiso 1 1 calc R
H2 H 0.7034 0.1380 -0.0423 0.031 Uiso 1 1 calc R
C12 C 0.6436(7) 0.1900(7) 0.1143(4) 0.0254(18) Uani 1 1 d .
H3 H 0.6879 0.1378 0.1418 0.030 Uiso 1 1 calc R
C13 C 0.5197(7) 0.3161(6) 0.0821(4) 0.0256(18) Uani 1 1 d .
H4 H 0.4581 0.3687 0.0827 0.031 Uiso 1 1 calc R
C14 C 0.5795(7) 0.2912(7) 0.0269(4) 0.0247(17) Uani 1 1 d .
H5 H 0.5702 0.3246 -0.0175 0.030 Uiso 1 1 calc R
C21 C 0.6440(8) -0.0627(8) -0.0162(4) 0.036(2) Uani 1 1 d .
H6 H 0.6549 -0.0906 -0.0628 0.044 Uiso 1 1 calc R
H7 H 0.6045 0.0101 -0.0190 0.044 Uiso 1 1 calc R
H8 H 0.5972 -0.1164 0.0083 0.044 Uiso 1 1 calc R
C31 C 0.2237(8) 0.2421(7) 0.4653(4) 0.0293(19) Uani 1 1 d .
H9 H 0.2631 0.2400 0.5118 0.035 Uiso 1 1 calc R
H10 H 0.1577 0.1893 0.4649 0.035 Uiso 1 1 calc R
C32 C 0.3411(8) 0.2599(7) 0.3593(4) 0.033(2) Uani 1 1 d .
H11 H 0.3168 0.3335 0.3463 0.040 Uiso 1 1 calc R
C33 C 0.4271(8) 0.0999(7) 0.3605(4) 0.0293(19) Uani 1 1 d .
H12 H 0.4750 0.0395 0.3476 0.035 Uiso 1 1 calc R
C34 C 0.3607(8) 0.1016(6) 0.4162(4) 0.0278(19) Uani 1 1 d .
H13 H 0.3540 0.0438 0.4494 0.033 Uiso 1 1 calc R
C41 C 0.9884(9) -0.2281(8) 0.1185(5) 0.041(2) Uani 1 1 d .
H14 H 0.9313 -0.2822 0.1335 0.050 Uiso 1 1 calc R
H15 H 1.0375 -0.2032 0.1584 0.050 Uiso 1 1 calc R
H16 H 1.0365 -0.2639 0.0849 0.050 Uiso 1 1 calc R
C51 C -0.0893(8) 0.4950(8) 0.3648(4) 0.034(2) Uani 1 1 d .
H17 H -0.1422 0.4335 0.3765 0.041 Uiso 1 1 calc R
H18 H -0.1244 0.5670 0.3782 0.041 Uiso 1 1 calc R
C52 C 0.0261(8) 0.5002(8) 0.2596(4) 0.041(3) Uani 1 1 d .
H19 H 0.0995 0.5069 0.2837 0.049 Uiso 1 1 calc R
C53 C -0.1056(8) 0.4872(7) 0.1791(4) 0.031(2) Uani 1 1 d .
H20 H -0.1431 0.4833 0.1344 0.038 Uiso 1 1 calc R
C54 C -0.1588(8) 0.4860(7) 0.2383(4) 0.031(2) Uani 1 1 d .
H21 H -0.2397 0.4799 0.2431 0.038 Uiso 1 1 calc R
C61 C 0.9577(8) 0.1918(7) 0.0878(4) 0.036(2) Uani 1 1 d .
H22 H 0.9917 0.1932 0.1351 0.043 Uiso 1 1 calc R
H23 H 0.8940 0.2460 0.0832 0.043 Uiso 1 1 calc R
H24 H 1.0168 0.2118 0.0559 0.043 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
N12 Hg1 N32 153.2(2) . .
N12 Hg1 Br1 114.41(17) . .
N32 Hg1 Br1 91.37(17) . .
N12 Hg1 Br2 91.73(18) . 2_645
N32 Hg1 Br2 92.86(18) . 2_645
Br1 Hg1 Br2 95.86(4) . 2_645
N52 Hg2 Br4 117.41(18) . .
N52 Hg2 Br3 99.83(18) . .
Br4 Hg2 Br3 120.40(3) . .
N52 Hg2 Br2 95.04(19) . .
Br4 Hg2 Br2 106.26(4) . .
Br3 Hg2 Br2 115.32(4) . .
Hg2 Br2 Hg1 143.80(4) . 2_655
C12 N11 C14 106.3(6) . .
C12 N11 C11 129.2(6) . .
C14 N11 C11 124.2(6) . .
C12 N12 C13 105.9(6) . .
C12 N12 Hg1 127.2(5) . .
C13 N12 Hg1 126.9(5) . .
C32 N31 C34 107.0(7) . .
C32 N31 C31 128.1(7) . .
C34 N31 C31 124.9(7) . .
C32 N32 C33 107.7(7) . .
C32 N32 Hg1 123.6(5) . .
C33 N32 Hg1 128.3(5) . .
C52 N51 C54 105.3(7) . .
C52 N51 C51 126.4(7) . .
C54 N51 C51 128.3(7) . .
C52 N52 C53 105.7(7) . .
C52 N52 Hg2 115.8(6) . .
C53 N52 Hg2 138.5(6) . .
C2 C1 C6 119.8(7) . .
C2 C1 C11 120.6(7) . .
C6 C1 C11 119.6(7) . .
C3 C2 C1 120.2(7) . .
C3 C2 C21 120.8(7) . .
C1 C2 C21 118.9(7) . .
C2 C3 C4 120.7(7) . .
C2 C3 C31 120.4(7) . 2_645
C4 C3 C31 118.9(7) . 2_645
C3 C4 C5 118.8(7) . .
C3 C4 C41 120.6(8) . .
C5 C4 C41 120.5(8) . .
C6 C5 C4 121.2(8) . .
C6 C5 C51 119.4(7) . 2_645
C4 C5 C51 119.3(8) . 2_645
C5 C6 C1 119.1(7) . .
C5 C6 C61 120.1(7) . .
C1 C6 C61 120.7(7) . .
N11 C11 C1 114.0(6) . .
N11 C11 H1 108.8 . .
C1 C11 H1 108.8 . .
N11 C11 H2 108.8 . .
C1 C11 H2 108.8 . .
H1 C11 H2 107.7 . .
N12 C12 N11 111.5(7) . .
N12 C12 H3 124.3 . .
N11 C12 H3 124.3 . .
C14 C13 N12 109.4(7) . .
C14 C13 H4 125.3 . .
N12 C13 H4 125.3 . .
C13 C14 N11 106.8(7) . .
C13 C14 H5 126.6 . .
N11 C14 H5 126.6 . .
C2 C21 H6 109.5 . .
C2 C21 H7 109.5 . .
H6 C21 H7 109.5 . .
C2 C21 H8 109.5 . .
H6 C21 H8 109.5 . .
H7 C21 H8 109.5 . .
N31 C31 C3 113.4(6) . 2_655
N31 C31 H9 108.9 . .
C3 C31 H9 108.9 2_655 .
N31 C31 H10 108.9 . .
C3 C31 H10 108.9 2_655 .
H9 C31 H10 107.7 . .
N32 C32 N31 110.8(7) . .
N32 C32 H11 124.6 . .
N31 C32 H11 124.6 . .
N32 C33 C34 108.4(7) . .
N32 C33 H12 125.8 . .
C34 C33 H12 125.8 . .
C33 C34 N31 106.2(7) . .
C33 C34 H13 126.9 . .
N31 C34 H13 126.9 . .
C4 C41 H14 109.5 . .
C4 C41 H15 109.5 . .
H14 C41 H15 109.5 . .
C4 C41 H16 109.5 . .
H14 C41 H16 109.5 . .
H15 C41 H16 109.5 . .
N51 C51 C5 110.8(7) . 2_655
N51 C51 H17 109.5 . .
C5 C51 H17 109.5 2_655 .
N51 C51 H18 109.5 . .
C5 C51 H18 109.5 2_655 .
H17 C51 H18 108.1 . .
N52 C52 N51 112.3(8) . .
N52 C52 H19 123.9 . .
N51 C52 H19 123.9 . .
C54 C53 N52 109.4(7) . .
C54 C53 H20 125.3 . .
N52 C53 H20 125.3 . .
C53 C54 N51 107.3(8) . .
C53 C54 H21 126.3 . .
N51 C54 H21 126.3 . .
C6 C61 H22 109.5 . .
C6 C61 H23 109.5 . .
H22 C61 H23 109.5 . .
C6 C61 H24 109.5 . .
H22 C61 H24 109.5 . .
H23 C61 H24 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N12 2.147(6) .
Hg1 N32 2.170(6) .
Hg1 Br1 2.6891(11) .
Hg1 Br2 2.9482(14) 2_645
Hg2 N52 2.261(8) .
Hg2 Br4 2.5042(11) .
Hg2 Br3 2.5849(11) .
Hg2 Br2 2.6748(11) .
Br2 Hg1 2.9482(14) 2_655
N11 C12 1.343(9) .
N11 C14 1.376(10) .
N11 C11 1.479(10) .
N12 C12 1.318(10) .
N12 C13 1.367(10) .
N31 C32 1.348(10) .
N31 C34 1.374(10) .
N31 C31 1.479(10) .
N32 C32 1.297(10) .
N32 C33 1.364(10) .
N51 C52 1.354(11) .
N51 C54 1.368(10) .
N51 C51 1.457(9) .
N52 C52 1.296(10) .
N52 C53 1.370(12) .
C1 C2 1.404(11) .
C1 C6 1.408(10) .
C1 C11 1.503(10) .
C2 C3 1.390(11) .
C2 C21 1.513(11) .
C3 C4 1.402(11) .
C3 C31 1.491(10) 2_645
C4 C5 1.403(11) .
C4 C41 1.496(11) .
C5 C6 1.399(11) .
C5 C51 1.526(12) 2_645
C6 C61 1.526(11) .
C11 H1 0.9900 .
C11 H2 0.9900 .
C12 H3 0.9500 .
C13 C14 1.345(11) .
C13 H4 0.9500 .
C14 H5 0.9500 .
C21 H6 0.9800 .
C21 H7 0.9800 .
C21 H8 0.9800 .
C31 C3 1.491(10) 2_655
C31 H9 0.9900 .
C31 H10 0.9900 .
C32 H11 0.9500 .
C33 C34 1.365(12) .
C33 H12 0.9500 .
C34 H13 0.9500 .
C41 H14 0.9800 .
C41 H15 0.9800 .
C41 H16 0.9800 .
C51 C5 1.526(12) 2_655
C51 H17 0.9900 .
C51 H18 0.9900 .
C52 H19 0.9500 .
C53 C54 1.339(12) .
C53 H20 0.9500 .
C54 H21 0.9500 .
C61 H22 0.9800 .
C61 H23 0.9800 .
C61 H24 0.9800 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N52 Hg2 Br2 Hg1 144.54(19) . 2_655
Br4 Hg2 Br2 Hg1 -94.99(8) . 2_655
Br3 Hg2 Br2 Hg1 41.16(9) . 2_655
N32 Hg1 N12 C12 -78.3(9) . .
Br1 Hg1 N12 C12 118.7(6) . .
Br2 Hg1 N12 C12 21.5(7) 2_645 .
N32 Hg1 N12 C13 103.2(7) . .
Br1 Hg1 N12 C13 -59.7(7) . .
Br2 Hg1 N12 C13 -157.0(6) 2_645 .
N12 Hg1 N32 C32 -127.1(8) . .
Br1 Hg1 N32 C32 37.4(7) . .
Br2 Hg1 N32 C32 133.3(7) 2_645 .
N12 Hg1 N32 C33 61.1(10) . .
Br1 Hg1 N32 C33 -134.3(7) . .
Br2 Hg1 N32 C33 -38.4(7) 2_645 .
Br4 Hg2 N52 C52 -159.7(6) . .
Br3 Hg2 N52 C52 68.3(7) . .
Br2 Hg2 N52 C52 -48.5(7) . .
Br4 Hg2 N52 C53 23.7(9) . .
Br3 Hg2 N52 C53 -108.2(9) . .
Br2 Hg2 N52 C53 135.0(9) . .
C6 C1 C2 C3 -1.7(10) . .
C11 C1 C2 C3 177.7(7) . .
C6 C1 C2 C21 177.1(7) . .
C11 C1 C2 C21 -3.5(10) . .
C1 C2 C3 C4 0.9(11) . .
C21 C2 C3 C4 -177.8(7) . .
C1 C2 C3 C31 -177.1(7) . 2_645
C21 C2 C3 C31 4.2(11) . 2_645
C2 C3 C4 C5 -1.7(11) . .
C31 C3 C4 C5 176.3(7) 2_645 .
C2 C3 C4 C41 175.4(7) . .
C31 C3 C4 C41 -6.6(11) 2_645 .
C3 C4 C5 C6 3.3(11) . .
C41 C4 C5 C6 -173.8(7) . .
C3 C4 C5 C51 -179.2(7) . 2_645
C41 C4 C5 C51 3.7(11) . 2_645
C4 C5 C6 C1 -4.1(11) . .
C51 C5 C6 C1 178.4(7) 2_645 .
C4 C5 C6 C61 173.9(7) . .
C51 C5 C6 C61 -3.6(11) 2_645 .
C2 C1 C6 C5 3.2(10) . .
C11 C1 C6 C5 -176.2(7) . .
C2 C1 C6 C61 -174.8(7) . .
C11 C1 C6 C61 5.8(10) . .
C12 N11 C11 C1 14.9(12) . .
C14 N11 C11 C1 -171.9(7) . .
C2 C1 C11 N11 88.0(8) . .
C6 C1 C11 N11 -92.6(8) . .
C13 N12 C12 N11 0.0(9) . .
Hg1 N12 C12 N11 -178.7(5) . .
C14 N11 C12 N12 1.7(9) . .
C11 N11 C12 N12 175.8(7) . .
C12 N12 C13 C14 -1.7(9) . .
Hg1 N12 C13 C14 177.0(5) . .
N12 C13 C14 N11 2.7(9) . .
C12 N11 C14 C13 -2.6(9) . .
C11 N11 C14 C13 -177.2(7) . .
C32 N31 C31 C3 -0.5(13) . 2_655
C34 N31 C31 C3 178.7(7) . 2_655
C33 N32 C32 N31 -0.2(11) . .
Hg1 N32 C32 N31 -173.4(5) . .
C34 N31 C32 N32 0.7(10) . .
C31 N31 C32 N32 180.0(8) . .
C32 N32 C33 C34 -0.3(10) . .
Hg1 N32 C33 C34 172.5(6) . .
N32 C33 C34 N31 0.7(9) . .
C32 N31 C34 C33 -0.8(9) . .
C31 N31 C34 C33 179.8(8) . .
C52 N51 C51 C5 -10.7(13) . 2_655
C54 N51 C51 C5 166.9(8) . 2_655
C53 N52 C52 N51 0.7(11) . .
Hg2 N52 C52 N51 -177.0(6) . .
C54 N51 C52 N52 -0.1(11) . .
C51 N51 C52 N52 178.0(8) . .
C52 N52 C53 C54 -1.0(10) . .
Hg2 N52 C53 C54 175.8(7) . .
N52 C53 C54 N51 1.0(10) . .
C52 N51 C54 C53 -0.6(10) . .
C51 N51 C54 C53 -178.6(8) . .
