#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:04:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180221 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/07/7110765.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7110765
loop_
_publ_author_name
'Steinfeld, Gunther'
'Kersting, Berthold'
_publ_section_title
;
 Characterisation of a triply thiolate-bridged Ni--Fe amine--thiolate
 complex: insights into the electronic structure of the active site of
 [NiFe] hydrogenase
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              205
_journal_paper_doi               10.1039/a908201h
_journal_year                    2000
_chemical_compound_source
;

 Crystals were grown by recrystallization from CH3CN

;
_chemical_formula_sum            'C178 H224 B3 Cl Fe2 N24 Ni2 O S6'
_chemical_formula_weight         3205.17
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.849(3)
_cell_length_b                   19.849(3)
_cell_length_c                   79.082(16)
_cell_measurement_temperature    180(2)
_cell_volume                     26983(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'BRUKER AXS'
_diffrn_measurement_method       multirun
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1943
_diffrn_reflns_av_sigmaI/netI    0.1523
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_number            54984
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             10224
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.917
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         7429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_obs          0.0686
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2165
_refine_ls_wR_factor_obs         0.1675
_reflns_number_observed          3045
_reflns_number_total             7430
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908201hsup1.cif
_cod_data_source_block           nife
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        26982.7(79)
_cod_original_sg_symbol_H-M      'R3(bar)c, No. 167'
_cod_database_code               7110765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe Fe 0.6667 0.3333 0.033320(12) 0.0282(3) Uani 1 d S .
Ni Ni 0.6667 0.3333 -0.004995(12) 0.0286(2) Uani 1 d S .
Cl Cl 0.6667 0.3333 0.0833 0.0498(8) Uani 1 d S .
S1 S 0.65287(7) 0.23612(7) 0.015534(14) 0.0326(3) Uani 1 d . .
N1 N 0.7447(2) 0.3183(2) -0.01987(4) 0.0305(8) Uani 1 d . .
H1 H 0.7938(2) 0.3576(2) -0.01659(4) 0.037 Uiso 1 calc R .
N2 N 0.7423(2) 0.3196(2) 0.04858(4) 0.0350(9) Uani 1 d . .
H2A H 0.7914(2) 0.3607(2) 0.04661(4) 0.042 Uiso 1 calc R .
H2B H 0.7300(2) 0.3235(2) 0.05962(4) 0.042 Uiso 1 calc R .
C101 C 0.7453(3) 0.2427(3) 0.01527(6) 0.0310(9) Uani 1 d . .
C102 C 0.7814(3) 0.2440(3) 0.03043(6) 0.0345(11) Uani 1 d . .
C103 C 0.8523(3) 0.2462(3) 0.03013(6) 0.0373(11) Uani 1 d . .
H103 H 0.8765(3) 0.2472(3) 0.04056(6) 0.045 Uiso 1 calc R .
C104 C 0.8892(3) 0.2471(3) 0.01515(6) 0.0385(11) Uani 1 d . .
C105 C 0.8522(3) 0.2474(3) 0.00026(6) 0.0362(11) Uani 1 d . .
H105 H 0.8768(3) 0.2498(3) -0.01020(6) 0.043 Uiso 1 calc R .
C106 C 0.7810(3) 0.2443(2) 0.00000(6) 0.0333(11) Uani 1 d . .
C107 C 0.7448(3) 0.2433(3) -0.01674(5) 0.0327(10) Uani 1 d . .
H10A H 0.6906(3) 0.1994(3) -0.01698(5) 0.039 Uiso 1 calc R .
H10B H 0.7740(3) 0.2351(3) -0.02590(5) 0.039 Uiso 1 calc R .
C108 C 0.7457(3) 0.2463(3) 0.04699(5) 0.0387(11) Uani 1 d . .
H10C H 0.6925(3) 0.2009(3) 0.04779(5) 0.046 Uiso 1 calc R .
H10D H 0.7769(3) 0.2431(3) 0.05640(5) 0.046 Uiso 1 calc R .
C109 C 0.9668(3) 0.2486(3) 0.01467(7) 0.0484(13) Uani 1 d . .
C110 C 1.0298(3) 0.3265(4) 0.00707(9) 0.083(2) Uani 1 d . .
H11A H 1.0309(3) 0.3697(4) 0.01333(9) 0.124 Uiso 1 calc R .
H11B H 1.0177(3) 0.3294(4) -0.00483(9) 0.124 Uiso 1 calc R .
H11C H 1.0807(3) 0.3300(4) 0.00790(9) 0.124 Uiso 1 calc R .
C111 C 0.9591(4) 0.1825(5) 0.00353(11) 0.105(3) Uani 1 d . .
H11D H 1.0094(4) 0.1977(5) -0.00175(11) 0.158 Uiso 1 calc R .
H11E H 0.9202(4) 0.1715(5) -0.00528(11) 0.158 Uiso 1 calc R .
H11F H 0.9428(4) 0.1359(5) 0.01044(11) 0.158 Uiso 1 calc R .
C112 C 0.9951(4) 0.2412(6) 0.03202(9) 0.109(3) Uani 1 d . .
H11G H 0.9541(4) 0.1950(6) 0.03773(9) 0.164 Uiso 1 calc R .
H11H H 1.0078(4) 0.2876(6) 0.03873(9) 0.164 Uiso 1 calc R .
H11I H 1.0416(4) 0.2363(6) 0.03081(9) 0.164 Uiso 1 calc R .
C113 C 0.7393(3) 0.3311(3) -0.03838(5) 0.0417(12) Uani 1 d . .
H11J H 0.7413(3) 0.2891(3) -0.04472(5) 0.050 Uiso 1 calc R .
H11K H 0.7857(3) 0.3809(3) -0.04165(5) 0.050 Uiso 1 calc R .
C114 C 0.6667 0.3333 -0.04393(8) 0.030(2) Uani 1 d S .
C115 C 0.6667 0.3333 -0.06350(10) 0.045(2) Uani 1 d S .
H11L H 0.6233 0.3392 -0.06763(10) 0.068 Uiso 0.33 calc PR .
H11M H 0.6608 0.2841 -0.06763(10) 0.068 Uiso 0.33 calc PR .
H11N H 0.7159 0.3767 -0.06763(10) 0.068 Uiso 0.33 calc PR .
B1 B 0.1847(4) 0.3333 0.0833 0.043(2) Uani 1 d S .
C201 C 0.1679(3) 0.4049(3) 0.07887(6) 0.0464(13) Uani 1 d . .
C202 C 0.1677(3) 0.4557(3) 0.09076(8) 0.060(2) Uani 1 d . .
H202 H 0.1842(3) 0.4535(3) 0.10191(8) 0.072 Uiso 1 calc R .
C203 C 0.1445(4) 0.5099(4) 0.08730(9) 0.074(2) Uani 1 d . .
H203 H 0.1459(4) 0.5440(4) 0.09592(9) 0.088 Uiso 1 calc R .
C204 C 0.1197(4) 0.5137(4) 0.07133(10) 0.071(2) Uani 1 d . .
H204 H 0.1031(4) 0.5500(4) 0.06887(10) 0.086 Uiso 1 calc R .
C205 C 0.1189(3) 0.4655(4) 0.05902(8) 0.063(2) Uani 1 d . .
H205 H 0.1019(3) 0.4683(4) 0.04794(8) 0.076 Uiso 1 calc R .
C206 C 0.1429(3) 0.4119(3) 0.06259(7) 0.0511(14) Uani 1 d . .
H206 H 0.1424(3) 0.3791(3) 0.05378(7) 0.061 Uiso 1 calc R .
C301 C 0.2252(3) 0.3140(3) 0.06769(6) 0.0473(13) Uani 1 d . .
C302 C 0.2806(3) 0.3730(4) 0.05720(7) 0.0566(15) Uani 1 d . .
H302 H 0.2907(3) 0.4247(4) 0.05877(7) 0.068 Uiso 1 calc R .
C303 C 0.3211(4) 0.3592(4) 0.04470(8) 0.071(2) Uani 1 d . .
H303 H 0.3570(4) 0.4006(4) 0.03772(8) 0.085 Uiso 1 calc R .
C304 C 0.3090(5) 0.2856(5) 0.04247(8) 0.089(3) Uani 1 d . .
H304 H 0.3374(5) 0.2760(5) 0.03406(8) 0.106 Uiso 1 calc R .
C305 C 0.2556(5) 0.2249(5) 0.05243(9) 0.086(2) Uani 1 d . .
H305 H 0.2469(5) 0.1737(5) 0.05087(9) 0.104 Uiso 1 calc R .
C306 C 0.2151(4) 0.2399(4) 0.06463(7) 0.063(2) Uani 1 d . .
H306 H 0.1783(4) 0.1977(4) 0.07132(7) 0.075 Uiso 1 calc R .
N3 N 1.0887(3) 0.5505(3) 0.01639(6) 0.0624(13) Uiso 1 d . .
C1 C 1.0284(3) 0.5110(3) 0.02117(6) 0.0470(12) Uiso 1 d . .
C2 C 0.9505(4) 0.4594(4) 0.02727(8) 0.083(2) Uiso 1 d . .
H2C H 0.9150(4) 0.4755(4) 0.02259(8) 0.124 Uiso 1 calc R .
H2D H 0.9499(4) 0.4618(4) 0.03964(8) 0.124 Uiso 1 calc R .
H2E H 0.9338(4) 0.4061(4) 0.02370(8) 0.124 Uiso 1 calc R .
N4 N 0.5413(7) 0.4347(6) 0.06797(13) 0.067(3) Uiso 0.50 d P 1
C3 C 0.4863(7) 0.3937(7) 0.07512(14) 0.053(3) Uiso 0.50 d P 1
C4 C 0.4133(6) 0.3333 0.0833 0.089(3) Uiso 1 d S 1
N5 N 0.5944(7) 0.4910(7) 0.06849(14) 0.074(3) Uiso 0.50 d P 1
C5 C 0.6234(7) 0.5471(7) 0.07634(15) 0.059(3) Uiso 0.50 d P 1
C6 C 0.6667 0.6209(6) 0.0833 0.095(3) Uiso 1 d S 1
O1 O 0.6667 0.3333 -0.1141(4) 0.239(16) Uiso 0.50 d SP 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'
B B 0.0013 0.0007 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
N2 Fe N2 88.77(14) . 3_665
N2 Fe N2 88.77(14) . 2_655
N2 Fe N2 88.77(14) 3_665 2_655
N2 Fe S1 92.11(11) . .
N2 Fe S1 92.85(11) 3_665 .
N2 Fe S1 178.17(11) 2_655 .
N2 Fe S1 92.85(11) . 2_655
N2 Fe S1 178.17(11) 3_665 2_655
N2 Fe S1 92.11(11) 2_655 2_655
S1 Fe S1 86.25(5) . 2_655
N2 Fe S1 178.17(11) . 3_665
N2 Fe S1 92.11(11) 3_665 3_665
N2 Fe S1 92.85(11) 2_655 3_665
S1 Fe S1 86.25(5) . 3_665
S1 Fe S1 86.25(5) 2_655 3_665
N1 Ni N1 91.23(13) . 3_665
N1 Ni N1 91.23(13) . 2_655
N1 Ni N1 91.23(13) 3_665 2_655
N1 Ni S1 93.44(10) . .
N1 Ni S1 94.63(10) 3_665 .
N1 Ni S1 172.42(10) 2_655 .
N1 Ni S1 94.63(10) . 2_655
N1 Ni S1 172.42(10) 3_665 2_655
N1 Ni S1 93.44(10) 2_655 2_655
S1 Ni S1 80.24(5) . 2_655
N1 Ni S1 172.42(10) . 3_665
N1 Ni S1 93.44(10) 3_665 3_665
N1 Ni S1 94.63(10) 2_655 3_665
S1 Ni S1 80.24(5) . 3_665
S1 Ni S1 80.24(5) 2_655 3_665
C101 S1 Fe 105.15(15) . .
C101 S1 Ni 103.4(2) . .
Fe S1 Ni 79.79(5) . .
C113 N1 C107 111.3(3) . .
C113 N1 Ni 113.9(3) . .
C107 N1 Ni 114.6(3) . .
C108 N2 Fe 118.2(3) . .
C102 C101 C106 119.6(4) . .
C102 C101 S1 119.8(3) . .
C106 C101 S1 120.6(3) . .
C103 C102 C101 119.5(4) . .
C103 C102 C108 120.1(4) . .
C101 C102 C108 120.4(4) . .
C102 C103 C104 122.5(4) . .
C103 C104 C105 116.4(4) . .
C103 C104 C109 122.9(4) . .
C105 C104 C109 120.7(4) . .
C106 C105 C104 122.9(4) . .
C105 C106 C101 119.1(4) . .
C105 C106 C107 119.1(4) . .
C101 C106 C107 121.8(4) . .
C106 C107 N1 111.6(3) . .
N2 C108 C102 110.7(4) . .
C112 C109 C111 108.9(6) . .
C112 C109 C104 113.2(5) . .
C111 C109 C104 109.4(4) . .
C112 C109 C110 107.2(5) . .
C111 C109 C110 108.7(6) . .
C104 C109 C110 109.4(5) . .
N1 C113 C114 115.7(4) . .
C113 C114 C113 112.1(3) . 3_665
C113 C114 C113 112.1(3) . 2_655
C113 C114 C113 112.1(3) 3_665 2_655
C113 C114 C115 106.7(3) . .
C113 C114 C115 106.7(3) 3_665 .
C113 C114 C115 106.7(3) 2_655 .
C301 B1 C301 104.3(6) . 17_554
C301 B1 C201 113.5(3) . 17_554
C301 B1 C201 112.2(2) 17_554 17_554
C301 B1 C201 112.2(2) . .
C301 B1 C201 113.5(3) 17_554 .
C201 B1 C201 101.6(6) 17_554 .
C202 C201 C206 114.8(5) . .
C202 C201 B1 124.0(4) . .
C206 C201 B1 120.8(4) . .
C201 C202 C203 123.6(6) . .
C204 C203 C202 119.3(6) . .
C205 C204 C203 119.9(6) . .
C204 C205 C206 120.2(6) . .
C205 C206 C201 122.1(6) . .
C306 C301 C302 114.4(5) . .
C306 C301 B1 123.4(4) . .
C302 C301 B1 121.8(5) . .
C303 C302 C301 123.1(6) . .
C304 C303 C302 119.6(6) . .
C303 C304 C305 120.3(6) . .
C306 C305 C304 119.1(7) . .
C305 C306 C301 123.6(6) . .
N3 C1 C2 179.5(7) . .
N5 N4 C3 144.0(14) . .
N4 C3 C4 174.1(12) . .
C3 C4 C3 110.4(11) . 17_554
N4 N5 C5 140.9(14) . .
N5 C5 C6 169.9(13) . .
N5 C5 C5 132.2(9) . 18_654
C6 C5 C5 48.1(6) . 18_654
C5 C6 C5 83.7(12) . 18_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N2 2.047(4) .
Fe N2 2.047(4) 3_665
Fe N2 2.047(4) 2_655
Fe S1 2.2909(13) .
Fe S1 2.2909(13) 2_655
Fe S1 2.2909(13) 3_665
Ni N1 2.083(4) .
Ni N1 2.083(4) 3_665
Ni N1 2.083(4) 2_655
Ni S1 2.4302(13) .
Ni S1 2.4302(13) 2_655
Ni S1 2.4302(13) 3_665
S1 C101 1.772(4) .
N1 C113 1.499(5) .
N1 C107 1.509(5) .
N2 C108 1.496(6) .
C101 C102 1.391(6) .
C101 C106 1.394(6) .
C102 C103 1.385(6) .
C102 C108 1.501(6) .
C103 C104 1.389(6) .
C104 C105 1.390(6) .
C104 C109 1.526(7) .
C105 C106 1.383(6) .
C106 C107 1.502(6) .
C109 C112 1.516(8) .
C109 C111 1.522(8) .
C109 C110 1.544(8) .
C113 C114 1.529(5) .
C114 C113 1.529(5) 3_665
C114 C113 1.529(5) 2_655
C114 C115 1.548(10) .
B1 C301 1.622(7) .
B1 C301 1.622(7) 17_554
B1 C201 1.652(7) 17_554
B1 C201 1.652(7) .
C201 C202 1.380(7) .
C201 C206 1.412(7) .
C202 C203 1.393(8) .
C203 C204 1.371(9) .
C204 C205 1.360(9) .
C205 C206 1.393(7) .
C301 C306 1.403(7) .
C301 C302 1.407(7) .
C302 C303 1.385(8) .
C303 C304 1.369(10) .
C304 C305 1.385(10) .
C305 C306 1.380(8) .
N3 C1 1.119(6) .
C1 C2 1.445(8) .
N4 N5 1.088(13) .
N4 C3 1.134(13) .
C3 C4 1.490(13) .
C4 C3 1.490(13) 17_554
N5 C5 1.146(14) .
C5 C6 1.390(14) .
C5 C5 1.85(2) 18_654
C6 C5 1.390(14) 18_654
