#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317490.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_4317490
loop_
_publ_author_name
'Dongwhan Lee'
'Pei-Lin Hung'
'Bernhard Spingler'
'Stephen J. Lippard'
_publ_section_title
;
 Sterically Hindered Carboxylate Ligands Support Water-Bridged Dimetallic
 Centers That Model Features of Metallohydrolase Active Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              521
_journal_page_last               531
_journal_paper_doi               10.1021/ic0107431
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C96 H78 Cl4 Co2 N2 O8'
_chemical_formula_weight         1647.26
_chemical_name_common            '[Co2(m-O2CArTol)2(O2CArTol)2(C5H5N)2]'
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.868(2)
_cell_angle_beta                 103.561(2)
_cell_angle_gamma                95.425(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6629(14)
_cell_length_b                   14.5496(19)
_cell_length_c                   14.7554(19)
_cell_measurement_temperature    293(2)
_cell_volume                     2054.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18501
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.821579
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue_purple
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9276
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.341
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0829P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                6493
_reflns_number_total             9276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107431_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317490
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13105(3) 0.92400(2) -0.04447(2) 0.03031(11) Uani 1 1 d . . .
N1 N 0.2579(2) 0.97682(15) -0.10824(15) 0.0360(5) Uani 1 1 d . . .
O1A O 0.19838(17) 0.80176(12) -0.05752(13) 0.0392(4) Uani 1 1 d . . .
O2A O 0.02667(18) 0.77342(14) -0.00651(14) 0.0466(5) Uani 1 1 d . . .
O1B O 0.19085(16) 1.01891(12) 0.09229(12) 0.0368(4) Uani 1 1 d . . .
O2B O 0.03345(15) 1.09405(12) 0.14400(12) 0.0352(4) Uani 1 1 d . . .
C1A C -0.0461(5) 0.6731(3) -0.5116(2) 0.0865(13) Uani 1 1 d . . .
H1A1 H 0.0143 0.7273 -0.5100 0.130 Uiso 1 1 calc R . .
H1A2 H -0.1311 0.6908 -0.5149 0.130 Uiso 1 1 calc R . .
H1A3 H -0.0524 0.6150 -0.5696 0.130 Uiso 1 1 calc R . .
C2A C 0.0022(4) 0.6515(2) -0.4178(2) 0.0581(8) Uani 1 1 d . . .
C3A C 0.1149(3) 0.6145(2) -0.3998(2) 0.0590(8) Uani 1 1 d . . .
H3AA H 0.1636 0.6040 -0.4458 0.071 Uiso 1 1 calc R . .
C4A C 0.1579(3) 0.5925(2) -0.3154(2) 0.0494(7) Uani 1 1 d . . .
H4AA H 0.2350 0.5675 -0.3057 0.059 Uiso 1 1 calc R . .
C5A C 0.0889(2) 0.60667(17) -0.24486(18) 0.0372(6) Uani 1 1 d . . .
C6A C -0.0237(3) 0.6446(2) -0.2629(2) 0.0501(7) Uani 1 1 d . . .
H6AA H -0.0722 0.6557 -0.2167 0.060 Uiso 1 1 calc R . .
C7A C -0.0667(3) 0.6665(2) -0.3476(2) 0.0601(8) Uani 1 1 d . . .
H7AA H -0.1436 0.6917 -0.3574 0.072 Uiso 1 1 calc R . .
C8A C 0.1317(2) 0.57812(17) -0.15705(19) 0.0358(5) Uani 1 1 d . . .
C9A C 0.1573(3) 0.48272(19) -0.1739(2) 0.0502(7) Uani 1 1 d . . .
H9AA H 0.1519 0.4407 -0.2388 0.060 Uiso 1 1 calc R . .
C10A C 0.1900(3) 0.4497(2) -0.0971(2) 0.0582(8) Uani 1 1 d . . .
H10A H 0.2061 0.3854 -0.1100 0.070 Uiso 1 1 calc R . .
C11A C 0.1994(3) 0.5107(2) -0.0012(2) 0.0513(7) Uani 1 1 d . . .
H11A H 0.2198 0.4867 0.0503 0.062 Uiso 1 1 calc R . .
C12A C 0.1790(2) 0.60772(18) 0.0209(2) 0.0380(6) Uani 1 1 d . . .
C13A C 0.1427(2) 0.64108(16) -0.05841(19) 0.0331(5) Uani 1 1 d . . .
C14A C 0.1177(2) 0.74507(17) -0.03799(17) 0.0331(5) Uani 1 1 d . . .
C15A C 0.2020(3) 0.6724(2) 0.1276(2) 0.0418(6) Uani 1 1 d . . .
C16A C 0.1456(3) 0.6376(3) 0.1882(2) 0.0592(8) Uani 1 1 d . . .
H16A H 0.0913 0.5751 0.1607 0.071 Uiso 1 1 calc R . .
C17A C 0.1689(4) 0.6939(3) 0.2875(3) 0.0705(10) Uani 1 1 d . . .
H17A H 0.1298 0.6688 0.3265 0.085 Uiso 1 1 calc R . .
C18A C 0.2482(3) 0.7864(3) 0.3318(2) 0.0625(9) Uani 1 1 d . . .
C19A C 0.3080(3) 0.8208(2) 0.2721(2) 0.0558(8) Uani 1 1 d . . .
H19A H 0.3647 0.8823 0.3003 0.067 Uiso 1 1 calc R . .
C20A C 0.2833(3) 0.7642(2) 0.1714(2) 0.0462(6) Uani 1 1 d . . .
H20A H 0.3228 0.7887 0.1321 0.055 Uiso 1 1 calc R . .
C21A C 0.2693(5) 0.8517(4) 0.4410(3) 0.0950(14) Uani 1 1 d . . .
H21A H 0.1951 0.8834 0.4474 0.143 Uiso 1 1 calc R . .
H21B H 0.3473 0.9016 0.4634 0.143 Uiso 1 1 calc R . .
H21C H 0.2789 0.8116 0.4812 0.143 Uiso 1 1 calc R . .
C1B C -0.2514(4) 0.8052(2) 0.2778(3) 0.0702(10) Uani 1 1 d . . .
H1B1 H -0.2231 0.7566 0.3046 0.105 Uiso 1 1 calc R . .
H1B2 H -0.2972 0.7725 0.2076 0.105 Uiso 1 1 calc R . .
H1B3 H -0.3090 0.8391 0.3129 0.105 Uiso 1 1 calc R . .
C2B C -0.1336(3) 0.8791(2) 0.2909(2) 0.0474(7) Uani 1 1 d . . .
C3B C -0.0943(3) 0.9678(2) 0.3721(2) 0.0489(7) Uani 1 1 d . . .
H3BA H -0.1423 0.9824 0.4187 0.059 Uiso 1 1 calc R . .
C4B C 0.0146(3) 1.03567(19) 0.38623(19) 0.0443(6) Uani 1 1 d . . .
H4BA H 0.0395 1.0946 0.4425 0.053 Uiso 1 1 calc R . .
C5B C 0.0876(3) 1.01757(18) 0.31820(18) 0.0381(6) Uani 1 1 d . . .
C6B C 0.0470(3) 0.92804(18) 0.23532(19) 0.0426(6) Uani 1 1 d . . .
H6BA H 0.0938 0.9136 0.1880 0.051 Uiso 1 1 calc R . .
C7B C -0.0608(3) 0.86107(19) 0.2227(2) 0.0480(7) Uani 1 1 d . . .
H7BA H -0.0858 0.8018 0.1668 0.058 Uiso 1 1 calc R . .
C8B C 0.2075(3) 1.09105(19) 0.33713(19) 0.0404(6) Uani 1 1 d . . .
C9B C 0.2931(3) 1.1335(2) 0.4334(2) 0.0556(8) Uani 1 1 d . . .
H9BA H 0.2759 1.1140 0.4838 0.067 Uiso 1 1 calc R . .
C10B C 0.4029(3) 1.2039(3) 0.4560(2) 0.0651(9) Uani 1 1 d . . .
H10B H 0.4594 1.2314 0.5210 0.078 Uiso 1 1 calc R . .
C11B C 0.4291(3) 1.2336(2) 0.3823(2) 0.0551(7) Uani 1 1 d . . .
H11B H 0.5026 1.2822 0.3982 0.066 Uiso 1 1 calc R . .
C12B C 0.3474(2) 1.19208(19) 0.28399(19) 0.0403(6) Uani 1 1 d . . .
C13B C 0.2367(2) 1.12056(17) 0.26232(18) 0.0341(5) Uani 1 1 d . . .
C14B C 0.1458(2) 1.07432(16) 0.15747(17) 0.0308(5) Uani 1 1 d . . .
C15B C 0.3779(2) 1.22912(17) 0.20800(19) 0.0389(6) Uani 1 1 d . . .
C16B C 0.5074(2) 1.2477(2) 0.2054(2) 0.0455(6) Uani 1 1 d . . .
H16B H 0.5737 1.2346 0.2502 0.055 Uiso 1 1 calc R . .
C17B C 0.5393(2) 1.28505(19) 0.1382(2) 0.0451(6) Uani 1 1 d . . .
H17B H 0.6264 1.2952 0.1374 0.054 Uiso 1 1 calc R . .
C18B C 0.4447(3) 1.30778(19) 0.0718(2) 0.0435(6) Uani 1 1 d . . .
C19B C 0.3151(2) 1.28859(18) 0.0733(2) 0.0412(6) Uani 1 1 d . . .
H19B H 0.2491 1.3017 0.0283 0.049 Uiso 1 1 calc R . .
C20B C 0.2825(2) 1.25046(17) 0.1403(2) 0.0379(6) Uani 1 1 d . . .
H20B H 0.1951 1.2389 0.1400 0.045 Uiso 1 1 calc R . .
C21B C 0.4815(3) 1.3508(2) 0.0001(3) 0.0585(8) Uani 1 1 d . . .
H21D H 0.4501 1.3019 -0.0671 0.088 Uiso 1 1 calc R . .
H21E H 0.5753 1.3698 0.0180 0.088 Uiso 1 1 calc R . .
H21F H 0.4424 1.4083 0.0035 0.088 Uiso 1 1 calc R . .
C1N C 0.3662(2) 1.04612(19) -0.0543(2) 0.0435(6) Uani 1 1 d . . .
H1NA H 0.3741 1.0829 0.0127 0.052 Uiso 1 1 calc R . .
C2N C 0.4660(3) 1.0657(2) -0.0928(3) 0.0558(8) Uani 1 1 d . . .
H2NA H 0.5403 1.1140 -0.0527 0.067 Uiso 1 1 calc R . .
C3N C 0.4537(3) 1.0127(2) -0.1914(3) 0.0645(9) Uani 1 1 d . . .
H3NA H 0.5212 1.0225 -0.2192 0.077 Uiso 1 1 calc R . .
C4N C 0.3411(3) 0.9450(3) -0.2488(3) 0.0623(8) Uani 1 1 d . . .
H4NA H 0.3289 0.9108 -0.3171 0.075 Uiso 1 1 calc R . .
C5N C 0.2463(3) 0.9280(2) -0.2049(2) 0.0486(7) Uani 1 1 d . . .
H5NA H 0.1708 0.8805 -0.2442 0.058 Uiso 1 1 calc R . .
C1S C 0.4181(8) 0.5260(5) 0.2880(5) 0.176(3) Uani 1 1 d D . .
Cl1S Cl 0.5603(8) 0.5834(6) 0.2835(7) 0.245(5) Uani 0.50 1 d PDU A 1
Cl2S Cl 0.3500(3) 0.5330(4) 0.4043(4) 0.183(2) Uani 0.50 1 d PDU A 1
Cl1T Cl 0.5281(7) 0.5861(5) 0.2538(4) 0.140(2) Uani 0.50 1 d PDU A 2
Cl2T Cl 0.4727(10) 0.5193(3) 0.3942(4) 0.286(4) Uani 0.50 1 d PDU A 2
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'
Co Co 0.3494 0.9721 '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'
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
O1B Co1 O2B 127.65(7) . 2_575 ?
O1B Co1 O1A 111.47(7) . . ?
O2B Co1 O1A 113.86(7) 2_575 . ?
O1B Co1 N1 101.42(8) . . ?
O2B Co1 N1 99.49(8) 2_575 . ?
O1A Co1 N1 94.86(8) . . ?
C5N N1 C1N 117.3(2) . . ?
C5N N1 Co1 118.48(18) . . ?
C1N N1 Co1 123.03(18) . . ?
C14A O1A Co1 107.20(15) . . ?
C14B O1B Co1 139.65(16) . . ?
C14B O2B Co1 144.75(16) . 2_575 ?
C3A C2A C7A 117.3(3) . . ?
C3A C2A C1A 121.5(3) . . ?
C7A C2A C1A 121.2(3) . . ?
C2A C3A C4A 121.8(3) . . ?
C3A C4A C5A 121.3(3) . . ?
C6A C5A C4A 116.7(3) . . ?
C6A C5A C8A 122.1(2) . . ?
C4A C5A C8A 121.2(2) . . ?
C5A C6A C7A 121.9(3) . . ?
C2A C7A C6A 121.0(3) . . ?
C9A C8A C13A 118.6(2) . . ?
C9A C8A C5A 118.2(2) . . ?
C13A C8A C5A 123.2(2) . . ?
C10A C9A C8A 121.3(3) . . ?
C9A C10A C11A 120.1(3) . . ?
C10A C11A C12A 121.4(3) . . ?
C11A C12A C13A 118.5(2) . . ?
C11A C12A C15A 118.4(2) . . ?
C13A C12A C15A 123.1(2) . . ?
C12A C13A C8A 120.2(2) . . ?
C12A C13A C14A 120.2(2) . . ?
C8A C13A C14A 119.6(2) . . ?
O2A C14A O1A 122.3(2) . . ?
O2A C14A C13A 122.7(2) . . ?
O1A C14A C13A 115.0(2) . . ?
C20A C15A C16A 117.9(3) . . ?
C20A C15A C12A 122.7(2) . . ?
C16A C15A C12A 119.3(2) . . ?
C17A C16A C15A 120.6(3) . . ?
C16A C17A C18A 122.1(3) . . ?
C17A C18A C19A 117.6(3) . . ?
C17A C18A C21A 122.5(3) . . ?
C19A C18A C21A 119.8(4) . . ?
C20A C19A C18A 120.2(3) . . ?
C15A C20A C19A 121.5(3) . . ?
C3B C2B C7B 117.4(3) . . ?
C3B C2B C1B 120.7(3) . . ?
C7B C2B C1B 121.8(3) . . ?
C2B C3B C4B 121.5(3) . . ?
C3B C4B C5B 121.1(2) . . ?
C4B C5B C6B 117.4(2) . . ?
C4B C5B C8B 119.8(2) . . ?
C6B C5B C8B 122.7(2) . . ?
C7B C6B C5B 120.8(2) . . ?
C6B C7B C2B 121.7(2) . . ?
C9B C8B C13B 118.2(2) . . ?
C9B C8B C5B 118.8(2) . . ?
C13B C8B C5B 123.0(2) . . ?
C10B C9B C8B 121.4(3) . . ?
C9B C10B C11B 119.8(3) . . ?
C10B C11B C12B 121.1(3) . . ?
C11B C12B C13B 118.4(3) . . ?
C11B C12B C15B 118.8(2) . . ?
C13B C12B C15B 122.7(2) . . ?
C12B C13B C8B 121.1(2) . . ?
C12B C13B C14B 120.0(2) . . ?
C8B C13B C14B 118.8(2) . . ?
O2B C14B O1B 126.6(2) . . ?
O2B C14B C13B 117.1(2) . . ?
O1B C14B C13B 116.3(2) . . ?
C20B C15B C16B 117.3(2) . . ?
C20B C15B C12B 122.6(2) . . ?
C16B C15B C12B 120.1(2) . . ?
C17B C16B C15B 121.4(3) . . ?
C16B C17B C18B 121.4(2) . . ?
C17B C18B C19B 117.5(3) . . ?
C17B C18B C21B 120.8(2) . . ?
C19B C18B C21B 121.6(3) . . ?
C20B C19B C18B 121.2(3) . . ?
C19B C20B C15B 121.1(2) . . ?
N1 C1N C2N 123.3(3) . . ?
C3N C2N C1N 118.4(3) . . ?
C2N C3N C4N 119.1(3) . . ?
C3N C4N C5N 119.3(3) . . ?
N1 C5N C4N 122.5(3) . . ?
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
Co1 O1B 1.9292(16) . ?
Co1 O2B 1.9353(16) 2_575 ?
Co1 O1A 1.9466(16) . ?
Co1 N1 2.049(2) . ?
N1 C5N 1.329(3) . ?
N1 C1N 1.336(3) . ?
O1A C14A 1.283(3) . ?
O2A C14A 1.219(3) . ?
O1B C14B 1.252(3) . ?
O2B C14B 1.245(3) . ?
O2B Co1 1.9353(16) 2_575 ?
C1A C2A 1.507(4) . ?
C2A C3A 1.368(5) . ?
C2A C7A 1.377(5) . ?
C3A C4A 1.377(4) . ?
C4A C5A 1.382(4) . ?
C5A C6A 1.375(4) . ?
C5A C8A 1.478(4) . ?
C6A C7A 1.380(4) . ?
C8A C9A 1.390(3) . ?
C8A C13A 1.402(3) . ?
C9A C10A 1.361(4) . ?
C10A C11A 1.365(4) . ?
C11A C12A 1.387(4) . ?
C12A C13A 1.401(3) . ?
C12A C15A 1.481(4) . ?
C13A C14A 1.501(3) . ?
C15A C20A 1.372(4) . ?
C15A C16A 1.386(4) . ?
C16A C17A 1.363(5) . ?
C17A C18A 1.371(5) . ?
C18A C19A 1.392(4) . ?
C18A C21A 1.516(5) . ?
C19A C20A 1.380(4) . ?
C1B C2B 1.504(4) . ?
C2B C3B 1.374(4) . ?
C2B C7B 1.381(4) . ?
C3B C4B 1.377(4) . ?
C4B C5B 1.381(4) . ?
C5B C6B 1.394(3) . ?
C5B C8B 1.492(4) . ?
C6B C7B 1.368(4) . ?
C8B C9B 1.387(4) . ?
C8B C13B 1.399(3) . ?
C9B C10B 1.375(4) . ?
C10B C11B 1.373(4) . ?
C11B C12B 1.393(4) . ?
C12B C13B 1.394(3) . ?
C12B C15B 1.484(4) . ?
C13B C14B 1.500(3) . ?
C15B C20B 1.387(4) . ?
C15B C16B 1.394(4) . ?
C16B C17B 1.372(4) . ?
C17B C18B 1.381(4) . ?
C18B C19B 1.391(3) . ?
C18B C21B 1.504(4) . ?
C19B C20B 1.379(4) . ?
C1N C2N 1.368(4) . ?
C2N C3N 1.364(5) . ?
C3N C4N 1.364(5) . ?
C4N C5N 1.368(4) . ?
