#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/16/7011685.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_7011685
loop_
_publ_author_name
'Overgaard, Jacob'
'Rentschler, Eva'
'Timco, Grigore A.'
'Gerbeleu, Nicolae V.'
'Arion, Vladimir'
'Bousseksou, Azzedine'
'Tuchagues, Jean Pierre'
'Larsen, Finn K.'
_publ_section_title
;
 Multi-temperature X-ray diffraction, Mössbauer spectroscopy and
 magnetic susceptibility studies of a solvated mixed-valence trinuclear
 iron formate, [Fe3O(HCO2)6(NC5H4CH3)3]·1.3(NC5H4CH3)
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2981
_journal_paper_doi               10.1039/b202851d
_journal_year                    2002
_chemical_formula_sum            'C29.64 H27 Fe3 N3.94 O13'
_chemical_formula_weight         813.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(12)
_cell_angle_beta                 96.221(9)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   24.495(5)
_cell_length_b                   27.532(6)
_cell_length_c                   12.685(3)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.098
_cell_measurement_theta_min      2.260
_cell_volume                     8504(3)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT+ V5.01 (Bruker, 1998)'
_computing_molecular_graphics    'XP (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       ω-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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42046
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS, Sheldrick 1996)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             3315
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         9983
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1410P)²+18.6138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2984
_reflns_number_gt                5596
_reflns_number_total             9983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202851d.txt
_cod_data_source_block           p87_295
_cod_original_cell_volume        8505(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7011685
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36123(3) 0.22950(3) 0.36080(6) 0.0463(3) Uani 1 1 d . . .
Fe2 Fe 0.23653(3) 0.22743(3) 0.23980(6) 0.0390(2) Uani 1 1 d . . .
Fe3 Fe 0.29916(4) 0.12320(3) 0.30549(7) 0.0510(3) Uani 1 1 d . . .
O1 O 0.29813(14) 0.19518(13) 0.3027(3) 0.0420(8) Uani 1 1 d . . .
O2 O 0.2201(2) 0.11658(16) 0.3518(4) 0.0690(13) Uani 1 1 d . . .
O3 O 0.17822(17) 0.18666(14) 0.3029(3) 0.0512(10) Uani 1 1 d . . .
O4 O 0.2695(2) 0.11770(17) 0.1427(4) 0.0721(14) Uani 1 1 d . . .
O5 O 0.22644(18) 0.18723(15) 0.1047(3) 0.0543(10) Uani 1 1 d . . .
O6 O 0.41843(18) 0.1883(2) 0.2955(4) 0.0676(13) Uani 1 1 d . . .
O7 O 0.3785(2) 0.11631(19) 0.2612(5) 0.0765(14) Uani 1 1 d . . .
O8 O 0.37323(17) 0.19040(17) 0.4987(3) 0.0573(11) Uani 1 1 d . . .
O9 O 0.3286(2) 0.12040(16) 0.4682(4) 0.0672(12) Uani 1 1 d . . .
O10 O 0.31825(17) 0.28298(15) 0.4320(3) 0.0536(10) Uani 1 1 d . . .
O11 O 0.23201(16) 0.27706(15) 0.3583(3) 0.0500(9) Uani 1 1 d . . .
O12 O 0.36546(18) 0.27539(18) 0.2320(4) 0.0639(12) Uani 1 1 d . . .
O13 O 0.27846(17) 0.27723(15) 0.1591(3) 0.0521(10) Uani 1 1 d . . .
C1 C 0.1807(3) 0.1453(2) 0.3413(5) 0.0575(16) Uani 1 1 d . . .
H1A H 0.1485 0.1342 0.3658 0.086 Uiso 1 1 calc R . .
C2 C 0.2433(3) 0.1462(2) 0.0841(5) 0.0598(17) Uani 1 1 d . . .
H2A H 0.2348 0.1358 0.0144 0.090 Uiso 1 1 calc R . .
C3 C 0.4160(3) 0.1452(3) 0.2638(5) 0.0654(19) Uani 1 1 d . . .
H3A H 0.4478 0.1336 0.2385 0.098 Uiso 1 1 calc R . .
C4 C 0.3562(3) 0.1499(3) 0.5240(5) 0.0610(16) Uani 1 1 d . . .
H4A H 0.3655 0.1407 0.5942 0.091 Uiso 1 1 calc R . .
C5 C 0.2688(2) 0.2927(2) 0.4228(4) 0.0485(13) Uani 1 1 d . . .
H5A H 0.2579 0.3149 0.4715 0.073 Uiso 1 1 calc R . .
C6 C 0.3273(3) 0.2886(2) 0.1659(5) 0.0516(14) Uani 1 1 d . . .
H6A H 0.3369 0.3100 0.1143 0.077 Uiso 1 1 calc R . .
N1 N 0.4328(2) 0.2719(2) 0.4344(4) 0.0588(14) Uani 1 1 d . . .
C11 C 0.4351(3) 0.2897(3) 0.5330(5) 0.0588(16) Uani 1 1 d . . .
H11A H 0.4047 0.2855 0.5700 0.088 Uiso 1 1 calc R . .
C12 C 0.4785(3) 0.3129(3) 0.5807(6) 0.075(2) Uani 1 1 d . . .
H12A H 0.4774 0.3246 0.6492 0.112 Uiso 1 1 calc R . .
C13 C 0.5258(3) 0.3201(3) 0.5300(7) 0.072(2) Uani 1 1 d . . .
C14 C 0.5230(3) 0.3015(4) 0.4278(7) 0.087(2) Uani 1 1 d . . .
H14A H 0.5529 0.3051 0.3890 0.131 Uiso 1 1 calc R . .
C15 C 0.4773(3) 0.2779(3) 0.3831(6) 0.081(2) Uani 1 1 d . . .
H15A H 0.4770 0.2656 0.3148 0.121 Uiso 1 1 calc R . .
C16 C 0.5753(4) 0.3448(4) 0.5815(9) 0.111(3) Uani 1 1 d . . .
H16A H 0.5684 0.3559 0.6505 0.167 Uiso 1 1 calc R . .
H16B H 0.5840 0.3720 0.5391 0.167 Uiso 1 1 calc R . .
H16C H 0.6055 0.3225 0.5882 0.167 Uiso 1 1 calc R . .
N2 N 0.16366(19) 0.26714(16) 0.1655(4) 0.0442(10) Uani 1 1 d . . .
C21 C 0.1225(3) 0.2789(2) 0.2211(5) 0.0539(15) Uani 1 1 d . . .
H21A H 0.1258 0.2717 0.2931 0.081 Uiso 1 1 calc R . .
C22 C 0.0760(3) 0.3011(3) 0.1767(6) 0.0678(18) Uani 1 1 d . . .
H22A H 0.0481 0.3082 0.2185 0.102 Uiso 1 1 calc R . .
C23 C 0.0695(3) 0.3134(3) 0.0691(6) 0.075(2) Uani 1 1 d . . .
C24 C 0.1130(3) 0.3014(3) 0.0115(6) 0.073(2) Uani 1 1 d . . .
H24A H 0.1110 0.3086 -0.0604 0.109 Uiso 1 1 calc R . .
C25 C 0.1589(3) 0.2789(2) 0.0615(5) 0.0506(14) Uani 1 1 d . . .
H25A H 0.1878 0.2715 0.0223 0.076 Uiso 1 1 calc R . .
C26 C 0.0198(4) 0.3378(4) 0.0196(10) 0.121(4) Uani 1 1 d . . .
H26A H -0.0050 0.3433 0.0720 0.182 Uiso 1 1 calc R . .
H26B H 0.0023 0.3177 -0.0360 0.182 Uiso 1 1 calc R . .
H26C H 0.0296 0.3684 -0.0095 0.182 Uiso 1 1 calc R . .
N3 N 0.2990(2) 0.0437(2) 0.3054(4) 0.0642(15) Uani 1 1 d . . .
C31 C 0.3136(4) 0.0188(3) 0.2241(7) 0.075(2) Uani 1 1 d . . .
H31A H 0.3252 0.0358 0.1672 0.113 Uiso 1 1 calc R . .
C32 C 0.3126(4) -0.0315(3) 0.2197(8) 0.094(3) Uani 1 1 d . . .
H32A H 0.3224 -0.0474 0.1601 0.141 Uiso 1 1 calc R . .
C33 C 0.2970(4) -0.0575(3) 0.3030(7) 0.084(3) Uani 1 1 d . . .
C34 C 0.2851(5) -0.0319(3) 0.3884(8) 0.097(3) Uani 1 1 d . . .
H34A H 0.2770 -0.0484 0.4488 0.145 Uiso 1 1 calc R . .
C35 C 0.2849(4) 0.0178(3) 0.3879(7) 0.078(2) Uani 1 1 d . . .
H35A H 0.2745 0.0342 0.4467 0.117 Uiso 1 1 calc R . .
C36 C 0.2938(6) -0.1127(3) 0.2986(10) 0.142(6) Uani 1 1 d . . .
H36A H 0.2832 -0.1249 0.3644 0.213 Uiso 1 1 calc R . .
H36B H 0.3291 -0.1257 0.2872 0.213 Uiso 1 1 calc R . .
H36C H 0.2671 -0.1224 0.2415 0.213 Uiso 1 1 calc R . .
C41 C 0.1475(10) -0.0679(8) 0.117(2) 0.244(8) Uiso 0.659(15) 1 d PD . .
C43 C 0.1540(8) -0.0216(8) 0.1623(18) 0.244(8) Uiso 0.659(15) 1 d PD . .
N8 N 0.1327(7) -0.0995(9) 0.287(2) 0.244(8) Uiso 0.659(15) 1 d PD . .
C82 C 0.1499(9) -0.0148(10) 0.2685(18) 0.244(8) Uiso 0.659(15) 1 d PD . .
C85 C 0.1370(9) -0.1052(10) 0.183(2) 0.244(8) Uiso 0.659(15) 1 d PD . .
C81 C 0.1391(9) -0.0548(10) 0.329(2) 0.244(8) Uiso 0.659(15) 1 d PD . .
C86 C 0.1658(13) 0.0208(10) 0.092(2) 0.293(10) Uiso 0.659(15) 1 d PD . .
N5 N 0.0000 0.0685(14) 0.2500 0.301(19) Uiso 0.56(3) 2 d SPD . .
C51 C 0.020(2) 0.0442(13) 0.3376(14) 0.301(19) Uiso 0.56(3) 1 d PD . .
C52 C 0.007(2) -0.0043(14) 0.3455(4) 0.301(19) Uiso 0.56(3) 1 d PD . .
C53 C 0.0000 -0.0291(15) 0.2500 0.301(19) Uiso 0.56(3) 2 d SPD . .
C54 C 0.0000 -0.0840(15) 0.2500 0.36(2) Uiso 0.56(3) 2 d SPD . .
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
O1 Fe1 O6 97.57(18) . . ?
O1 Fe1 O8 96.08(16) . . ?
O6 Fe1 O8 90.8(2) . . ?
O1 Fe1 O10 95.31(16) . . ?
O6 Fe1 O10 166.48(19) . . ?
O8 Fe1 O10 91.93(18) . . ?
O1 Fe1 O12 96.06(17) . . ?
O6 Fe1 O12 85.6(2) . . ?
O8 Fe1 O12 167.69(18) . . ?
O10 Fe1 O12 88.95(19) . . ?
O1 Fe1 N1 177.08(18) . . ?
O6 Fe1 N1 85.3(2) . . ?
O8 Fe1 N1 83.34(19) . . ?
O10 Fe1 N1 81.86(19) . . ?
O12 Fe1 N1 84.63(19) . . ?
O1 Fe2 O5 96.94(16) . . ?
O1 Fe2 O11 96.32(16) . . ?
O5 Fe2 O11 166.69(17) . . ?
O1 Fe2 O3 97.98(16) . . ?
O5 Fe2 O3 90.27(18) . . ?
O11 Fe2 O3 89.05(17) . . ?
O1 Fe2 O13 96.11(16) . . ?
O5 Fe2 O13 88.01(18) . . ?
O11 Fe2 O13 89.42(17) . . ?
O3 Fe2 O13 165.90(16) . . ?
O1 Fe2 N2 179.02(17) . . ?
O5 Fe2 N2 83.75(17) . . ?
O11 Fe2 N2 82.98(16) . . ?
O3 Fe2 N2 82.70(17) . . ?
O13 Fe2 N2 83.21(17) . . ?
O1 Fe3 O7 95.53(18) . . ?
O1 Fe3 O2 94.69(16) . . ?
O7 Fe3 O2 169.8(2) . . ?
O1 Fe3 O9 93.23(16) . . ?
O7 Fe3 O9 91.7(2) . . ?
O2 Fe3 O9 87.2(2) . . ?
O1 Fe3 O4 92.96(16) . . ?
O7 Fe3 O4 87.8(2) . . ?
O2 Fe3 O4 92.1(2) . . ?
O9 Fe3 O4 173.81(19) . . ?
O1 Fe3 N3 178.70(19) . . ?
O7 Fe3 N3 84.9(2) . . ?
O2 Fe3 N3 84.9(2) . . ?
O9 Fe3 N3 87.97(19) . . ?
O4 Fe3 N3 85.84(19) . . ?
Fe2 O1 Fe1 121.4(2) . . ?
Fe2 O1 Fe3 119.64(19) . . ?
Fe1 O1 Fe3 118.95(18) . . ?
C1 O2 Fe3 130.2(4) . . ?
C1 O3 Fe2 130.8(4) . . ?
C2 O4 Fe3 130.8(4) . . ?
C2 O5 Fe2 131.4(4) . . ?
C3 O6 Fe1 130.2(5) . . ?
C3 O7 Fe3 131.1(5) . . ?
C4 O8 Fe1 132.0(4) . . ?
C4 O9 Fe3 130.3(4) . . ?
C5 O10 Fe1 130.7(4) . . ?
C5 O11 Fe2 129.0(4) . . ?
C6 O12 Fe1 127.7(4) . . ?
C6 O13 Fe2 132.1(4) . . ?
O3 C1 O2 129.2(6) . . ?
O4 C2 O5 128.6(6) . . ?
O7 C3 O6 129.8(6) . . ?
O9 C4 O8 128.5(6) . . ?
O11 C5 O10 129.1(6) . . ?
O13 C6 O12 129.0(6) . . ?
C11 N1 C15 117.1(6) . . ?
C11 N1 Fe1 122.3(4) . . ?
C15 N1 Fe1 120.4(5) . . ?
C12 C11 N1 123.4(6) . . ?
C11 C12 C13 121.3(7) . . ?
C14 C13 C12 114.7(7) . . ?
C14 C13 C16 122.5(8) . . ?
C12 C13 C16 122.8(8) . . ?
C15 C14 C13 121.2(7) . . ?
N1 C15 C14 122.2(7) . . ?
C21 N2 C25 118.0(5) . . ?
C21 N2 Fe2 121.1(4) . . ?
C25 N2 Fe2 120.9(4) . . ?
N2 C21 C22 122.6(6) . . ?
C21 C22 C23 120.9(6) . . ?
C24 C23 C22 116.2(6) . . ?
C24 C23 C26 121.9(8) . . ?
C22 C23 C26 121.8(8) . . ?
C25 C24 C23 119.8(7) . . ?
N2 C25 C24 122.5(6) . . ?
C31 N3 C35 116.7(6) . . ?
C31 N3 Fe3 121.2(5) . . ?
C35 N3 Fe3 122.0(5) . . ?
N3 C31 C32 123.0(7) . . ?
C33 C32 C31 120.0(8) . . ?
C34 C33 C32 116.7(8) . . ?
C34 C33 C36 122.4(8) . . ?
C32 C33 C36 120.9(8) . . ?
C33 C34 C35 121.3(8) . . ?
N3 C35 C34 122.2(7) . . ?
C85 C41 C43 117(2) . . ?
C82 C43 C41 120.6(9) . . ?
C82 C43 C86 120.6(9) . . ?
C41 C43 C86 118.8(8) . . ?
C81 N8 C85 118.6(12) . . ?
C43 C82 C81 119(2) . . ?
N8 C85 C41 124(2) . . ?
N8 C81 C82 122(2) . . ?
C51 N5 C51 120.1(17) 2 . ?
N5 C51 C52 118.9(17) . . ?
C51 C52 C53 115.0(17) . . ?
C52 C53 C52 120.8(17) . 2 ?
C52 C53 C54 119.6(8) . . ?
C52 C53 C54 119.6(8) 2 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.892(4) . ?
Fe1 O6 2.047(5) . ?
Fe1 O8 2.048(4) . ?
Fe1 O10 2.073(4) . ?
Fe1 O12 2.077(5) . ?
Fe1 N1 2.227(5) . ?
Fe2 O1 1.855(4) . ?
Fe2 O5 2.033(4) . ?
Fe2 O11 2.043(4) . ?
Fe2 O3 2.046(4) . ?
Fe2 O13 2.052(4) . ?
Fe2 N2 2.215(5) . ?
Fe3 O1 1.982(4) . ?
Fe3 O7 2.089(5) . ?
Fe3 O2 2.093(5) . ?
Fe3 O9 2.113(5) . ?
Fe3 O4 2.119(5) . ?
Fe3 N3 2.190(6) . ?
O2 C1 1.244(8) . ?
O3 C1 1.237(8) . ?
O4 C2 1.214(8) . ?
O5 C2 1.242(7) . ?
O6 C3 1.251(9) . ?
O7 C3 1.214(9) . ?
O8 C4 1.245(8) . ?
O9 C4 1.229(8) . ?
O10 C5 1.232(7) . ?
O11 C5 1.228(7) . ?
O12 C6 1.240(8) . ?
O13 C6 1.230(7) . ?
N1 C11 1.338(8) . ?
N1 C15 1.338(8) . ?
C11 C12 1.330(9) . ?
C12 C13 1.399(11) . ?
C13 C14 1.389(12) . ?
C13 C16 1.477(11) . ?
C14 C15 1.364(11) . ?
N2 C21 1.331(7) . ?
N2 C25 1.350(7) . ?
C21 C22 1.361(9) . ?
C22 C23 1.399(11) . ?
C23 C24 1.395(11) . ?
C23 C26 1.471(11) . ?
C24 C25 1.377(9) . ?
N3 C31 1.319(9) . ?
N3 C35 1.341(9) . ?
C31 C32 1.384(11) . ?
C32 C33 1.366(11) . ?
C33 C34 1.350(12) . ?
C33 C36 1.523(12) . ?
C34 C35 1.370(11) . ?
C41 C85 1.368(10) . ?
C41 C43 1.401(9) . ?
C43 C82 1.375(9) . ?
C43 C86 1.512(9) . ?
N8 C81 1.346(10) . ?
N8 C85 1.347(10) . ?
C82 C81 1.387(10) . ?
N5 C51 1.340(10) 2 ?
N5 C51 1.340(10) . ?
C51 C52 1.374(10) . ?
C52 C53 1.386(10) . ?
C53 C52 1.386(10) 2 ?
C53 C54 1.511(10) . ?
