#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317494.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_4317494
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            'C100.5 H82 Cl Co2 N2 O11.5'
_chemical_formula_weight         1654.99
_chemical_name_common            '[Co2(m-OH)2(m-O2CArTol)2(O2CArTol)2(C5H5N)2]'
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.2680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.6721(17)
_cell_length_b                   13.8244(13)
_cell_length_c                   18.1499(17)
_cell_measurement_temperature    293(2)
_cell_volume                     4256.6(7)
_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 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37897
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.841684
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                6040
_reflns_number_total             10081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107431_5.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C100.50 H82 Cl Co2 N2 O11.50'
_cod_database_code               4317494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.47268(2) 0.04634(2) 1.932935(19) 0.02372(11) Uani 1 1 d . . .
N1 N 0.39824(13) 0.01661(15) 1.83511(12) 0.0297(5) Uani 1 1 d . . .
O1 O 0.54968(10) 0.06920(13) 2.02520(10) 0.0253(4) Uani 1 1 d . . .
O1B O 0.48608(10) 0.16713(12) 1.88724(9) 0.0282(4) Uani 1 1 d . . .
O1A O 0.39506(10) 0.09657(12) 1.98097(10) 0.0279(4) Uani 1 1 d . . .
O2A O 0.44303(11) 0.01578(13) 2.09492(10) 0.0299(4) Uani 1 1 d . . .
O2B O 0.54294(12) 0.25707(13) 1.99125(10) 0.0378(5) Uani 1 1 d . . .
C1N C 0.32146(18) 0.0053(2) 1.82693(18) 0.0463(8) Uani 1 1 d . . .
H1NA H 0.3032 0.0074 1.8702 0.056 Uiso 1 1 calc R . .
C1A C 0.1695(3) -0.2397(4) 1.8265(3) 0.120(2) Uani 1 1 d . . .
H1AA H 0.1226 -0.2239 1.7867 0.181 Uiso 1 1 calc R . .
H1AB H 0.1606 -0.2970 1.8527 0.181 Uiso 1 1 calc R . .
H1AC H 0.2121 -0.2507 1.8044 0.181 Uiso 1 1 calc R . .
C1B C 0.2347(3) 0.4389(3) 2.0498(3) 0.0844(14) Uani 1 1 d . . .
H1BA H 0.2358 0.5030 2.0704 0.127 Uiso 1 1 calc R . .
H1BB H 0.2446 0.3926 2.0909 0.127 Uiso 1 1 calc R . .
H1BC H 0.1838 0.4268 2.0147 0.127 Uiso 1 1 calc R . .
C2B C 0.2973(2) 0.4298(3) 2.00820(18) 0.0508(9) Uani 1 1 d . . .
C2A C 0.1903(3) -0.1567(4) 1.8829(3) 0.0772(13) Uani 1 1 d . . .
C2N C 0.2684(2) -0.0095(3) 1.7561(2) 0.0594(10) Uani 1 1 d . . .
H2NA H 0.2151 -0.0168 1.7521 0.071 Uiso 1 1 calc R . .
C3B C 0.3442(2) 0.5068(3) 2.00227(18) 0.0514(9) Uani 1 1 d . . .
H3BA H 0.3388 0.5647 2.0264 0.062 Uiso 1 1 calc R . .
C3N C 0.2937(2) -0.0136(2) 1.69223(19) 0.0557(10) Uani 1 1 d . . .
H3NA H 0.2581 -0.0222 1.6441 0.067 Uiso 1 1 calc R . .
C3A C 0.1461(2) -0.0738(4) 1.8720(3) 0.0827(15) Uani 1 1 d . . .
H3AA H 0.1019 -0.0693 1.8299 0.099 Uiso 1 1 calc R . .
C4B C 0.39885(18) 0.5009(2) 1.96178(17) 0.0424(8) Uani 1 1 d . . .
H4BA H 0.4300 0.5544 1.9593 0.051 Uiso 1 1 calc R . .
C4A C 0.1659(2) 0.0035(3) 1.9224(2) 0.0703(12) Uani 1 1 d . . .
H4AA H 0.1349 0.0590 1.9131 0.084 Uiso 1 1 calc R . .
C4N C 0.3730(2) -0.0047(2) 1.70031(18) 0.0532(9) Uani 1 1 d . . .
H4NA H 0.3925 -0.0093 1.6579 0.064 Uiso 1 1 calc R . .
C5N C 0.42338(19) 0.0112(2) 1.77280(16) 0.0431(8) Uani 1 1 d . . .
H5NA H 0.4770 0.0185 1.7781 0.052 Uiso 1 1 calc R . .
C5B C 0.40862(16) 0.4148(2) 1.92375(16) 0.0333(7) Uani 1 1 d . . .
C5A C 0.23107(18) -0.0002(3) 1.9866(2) 0.0503(9) Uani 1 1 d . . .
C6A C 0.27568(19) -0.0853(2) 1.9980(2) 0.0490(8) Uani 1 1 d . . .
H6AA H 0.3193 -0.0910 2.0407 0.059 Uiso 1 1 calc R . .
C6B C 0.36204(16) 0.3364(2) 1.93082(16) 0.0353(7) Uani 1 1 d . . .
H6BA H 0.3674 0.2783 1.9070 0.042 Uiso 1 1 calc R . .
C7B C 0.30802(18) 0.3434(2) 1.97255(17) 0.0447(8) Uani 1 1 d . . .
H7BA H 0.2782 0.2895 1.9771 0.054 Uiso 1 1 calc R . .
C7A C 0.2555(2) -0.1611(3) 1.9464(2) 0.0653(11) Uani 1 1 d . . .
H7AA H 0.2866 -0.2164 1.9546 0.078 Uiso 1 1 calc R . .
C8B C 0.46431(16) 0.41297(19) 1.87566(15) 0.0329(7) Uani 1 1 d . . .
C8A C 0.25075(19) 0.0804(3) 2.0423(2) 0.0518(9) Uani 1 1 d . . .
C9B C 0.46988(18) 0.4957(2) 1.83383(18) 0.0434(8) Uani 1 1 d . . .
H9BA H 0.4385 0.5489 1.8364 0.052 Uiso 1 1 calc R . .
C9A C 0.1911(2) 0.1254(3) 2.0664(3) 0.0728(12) Uani 1 1 d . . .
H9AA H 0.1390 0.1087 2.0429 0.087 Uiso 1 1 calc R . .
C10B C 0.5204(2) 0.5006(2) 1.7889(2) 0.0549(9) Uani 1 1 d . . .
H10A H 0.5250 0.5576 1.7632 0.066 Uiso 1 1 calc R . .
C10A C 0.2072(3) 0.1935(3) 2.1235(3) 0.0841(15) Uani 1 1 d . . .
H10B H 0.1662 0.2226 2.1383 0.101 Uiso 1 1 calc R . .
C11B C 0.5641(2) 0.4215(2) 1.7820(2) 0.0542(9) Uani 1 1 d . . .
H11A H 0.5977 0.4247 1.7508 0.065 Uiso 1 1 calc R . .
C11A C 0.2840(3) 0.2186(3) 2.1589(3) 0.0718(12) Uani 1 1 d . . .
H11B H 0.2946 0.2636 2.1986 0.086 Uiso 1 1 calc R . .
C12B C 0.55901(18) 0.3359(2) 1.82098(19) 0.0438(8) Uani 1 1 d . . .
C12A C 0.3468(2) 0.1781(2) 2.1367(2) 0.0495(9) Uani 1 1 d . . .
C13B C 0.51063(16) 0.33221(19) 1.86984(15) 0.0304(6) Uani 1 1 d . . .
C13A C 0.32853(18) 0.1107(2) 2.07623(18) 0.0418(7) Uani 1 1 d . . .
C14B C 0.51446(15) 0.24535(19) 1.92181(15) 0.0279(6) Uani 1 1 d . . .
C14A C 0.39441(16) 0.07014(18) 2.04801(16) 0.0299(6) Uani 1 1 d . . .
C15A C 0.4279(2) 0.2068(2) 2.17667(18) 0.0464(8) Uani 1 1 d . . .
C15B C 0.6082(2) 0.2529(3) 1.8096(2) 0.0610(11) Uani 1 1 d . . .
C16A C 0.4553(3) 0.2048(3) 2.2574(2) 0.0635(11) Uani 1 1 d . . .
H16A H 0.4210 0.1873 2.2857 0.076 Uiso 1 1 calc R . .
C16B C 0.6882(3) 0.2552(5) 1.8428(3) 0.129(3) Uani 1 1 d . . .
H16B H 0.6973 0.2573 1.8980 0.155 Uiso 1 1 calc R . .
H16C H 0.7081 0.3153 1.8278 0.155 Uiso 1 1 calc R . .
C17B C 0.7342(5) 0.1785(7) 1.8261(4) 0.173(4) Uani 1 1 d . . .
H17A H 0.7885 0.1788 1.8484 0.208 Uiso 1 1 calc R . .
C17A C 0.5321(3) 0.2285(3) 2.2948(2) 0.0680(12) Uani 1 1 d . . .
H17B H 0.5482 0.2278 2.3482 0.082 Uiso 1 1 calc R . .
C18B C 0.7012(6) 0.1041(5) 1.7781(4) 0.129(3) Uani 1 1 d . . .
C18A C 0.5853(3) 0.2530(2) 2.2562(2) 0.0604(10) Uani 1 1 d . . .
C19A C 0.5585(2) 0.2565(2) 2.17638(19) 0.0500(9) Uani 1 1 d . . .
H19A H 0.5933 0.2735 2.1485 0.060 Uiso 1 1 calc R . .
C19B C 0.6254(5) 0.1061(4) 1.7487(6) 0.169(4) Uani 1 1 d . . .
H19B H 0.6016 0.0564 1.7158 0.203 Uiso 1 1 calc R . .
C20A C 0.4812(2) 0.2353(2) 2.13786(18) 0.0447(8) Uani 1 1 d . . .
H20A H 0.4646 0.2403 2.0846 0.054 Uiso 1 1 calc R . .
C20B C 0.5787(3) 0.1785(3) 1.7642(4) 0.129(3) Uani 1 1 d . . .
H20B H 0.5245 0.1753 1.7420 0.155 Uiso 1 1 calc R . .
C21A C 0.6703(3) 0.2765(3) 2.2973(2) 0.0861(15) Uani 1 1 d . . .
H21A H 0.6785 0.2706 2.3517 0.129 Uiso 1 1 calc R . .
H21B H 0.6818 0.3414 2.2852 0.129 Uiso 1 1 calc R . .
H21C H 0.7044 0.2323 2.2811 0.129 Uiso 1 1 calc R . .
C21B C 0.7541(5) 0.0241(5) 1.7609(4) 0.214(5) Uani 1 1 d . . .
H21D H 0.7220 -0.0233 1.7277 0.321 Uiso 1 1 calc R . .
H21E H 0.7827 -0.0062 1.8081 0.321 Uiso 1 1 calc R . .
H21F H 0.7905 0.0517 1.7363 0.321 Uiso 1 1 calc R . .
O1S O 0.4667(6) 0.2509(9) 1.4688(6) 0.208(4) Uiso 0.75 1 d P A 1
C1S C 0.4826(13) 0.0963(17) 1.5061(12) 0.331(10) Uiso 0.75 1 d P A 1
C2S C 0.4271(8) 0.1730(11) 1.4925(8) 0.177(5) Uiso 0.75 1 d P A 1
C3S C 0.4540(11) 0.3350(15) 1.4798(10) 0.191(6) Uiso 0.75 1 d P A 1
C4S C 0.4503(5) 0.4131(7) 1.4057(5) 0.107(3) Uiso 0.75 1 d P A 1
Cl1X Cl 0.4607(5) 0.3741(7) 1.4451(6) 0.135(3) Uiso 0.25 1 d P B 2
C1X C 0.406(3) 0.322(3) 1.486(3) 0.200(19) Uiso 0.25 1 d P B 2
Cl2X Cl 0.4710(13) 0.2168(17) 1.5362(14) 0.343(10) Uiso 0.25 1 d P B 2
H1 H 0.524(2) 0.115(3) 2.044(2) 0.085(14) Uiso 1 1 d . . .
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
O1 Co1 O1 87.92(8) 3_659 . ?
O1 Co1 O2A 89.58(8) 3_659 3_659 ?
O1 Co1 O2A 83.50(8) . 3_659 ?
O1 Co1 O1B 175.05(8) 3_659 . ?
O1 Co1 O1B 95.38(7) . . ?
O2A Co1 O1B 94.45(8) 3_659 . ?
O1 Co1 N1 91.42(8) 3_659 . ?
O1 Co1 N1 175.85(9) . . ?
O2A Co1 N1 92.40(9) 3_659 . ?
O1B Co1 N1 85.54(8) . . ?
O1 Co1 O1A 82.32(8) 3_659 . ?
O1 Co1 O1A 88.04(8) . . ?
O2A Co1 O1A 168.49(7) 3_659 . ?
O1B Co1 O1A 94.09(8) . . ?
N1 Co1 O1A 95.94(9) . . ?
C5N N1 C1N 118.2(3) . . ?
C5N N1 Co1 119.3(2) . . ?
C1N N1 Co1 122.5(2) . . ?
Co1 O1 Co1 92.08(7) 3_659 . ?
Co1 O1 O2B 158.70(11) 3_659 . ?
Co1 O1 O2B 89.05(7) . . ?
C14B O1B Co1 127.26(16) . . ?
C14A O1A Co1 121.42(16) . . ?
C14A O2A Co1 121.34(17) . 3_659 ?
C14B O2B O1 95.03(16) . . ?
N1 C1N C2N 121.8(3) . . ?
C3B C2B C7B 117.6(3) . . ?
C3B C2B C1B 121.2(3) . . ?
C7B C2B C1B 121.1(4) . . ?
C3A C2A C7A 117.7(4) . . ?
C3A C2A C1A 121.1(4) . . ?
C7A C2A C1A 121.2(5) . . ?
C3N C2N C1N 120.2(3) . . ?
C4B C3B C2B 121.9(3) . . ?
C2N C3N C4N 118.4(3) . . ?
C2A C3A C4A 121.5(4) . . ?
C3B C4B C5B 121.0(3) . . ?
C3A C4A C5A 121.3(4) . . ?
C3N C4N C5N 118.8(3) . . ?
N1 C5N C4N 122.6(3) . . ?
C6B C5B C4B 117.1(3) . . ?
C6B C5B C8B 123.2(3) . . ?
C4B C5B C8B 119.6(3) . . ?
C4A C5A C6A 117.1(4) . . ?
C4A C5A C8A 121.7(4) . . ?
C6A C5A C8A 121.2(3) . . ?
C7A C6A C5A 120.6(3) . . ?
C7B C6B C5B 121.1(3) . . ?
C6B C7B C2B 121.3(3) . . ?
C6A C7A C2A 121.8(4) . . ?
C9B C8B C13B 118.7(3) . . ?
C9B C8B C5B 117.8(3) . . ?
C13B C8B C5B 123.6(3) . . ?
C9A C8A C13A 117.6(4) . . ?
C9A C8A C5A 119.7(4) . . ?
C13A C8A C5A 122.6(3) . . ?
C10B C9B C8B 121.5(3) . . ?
C10A C9A C8A 121.9(4) . . ?
C11B C10B C9B 119.7(3) . . ?
C9A C10A C11A 119.7(4) . . ?
C10B C11B C12B 121.0(3) . . ?
C10A C11A C12A 121.6(4) . . ?
C11B C12B C13B 119.5(3) . . ?
C11B C12B C15B 117.4(3) . . ?
C13B C12B C15B 123.1(3) . . ?
C11A C12A C13A 117.6(4) . . ?
C11A C12A C15A 119.5(3) . . ?
C13A C12A C15A 122.9(3) . . ?
C12B C13B C8B 119.5(3) . . ?
C12B C13B C14B 119.7(2) . . ?
C8B C13B C14B 120.5(3) . . ?
C8A C13A C12A 121.5(3) . . ?
C8A C13A C14A 119.7(3) . . ?
C12A C13A C14A 118.8(3) . . ?
O2B C14B O1B 127.2(2) . . ?
O2B C14B C13B 117.9(2) . . ?
O1B C14B C13B 114.9(2) . . ?
O2A C14A O1A 128.6(2) . . ?
O2A C14A C13A 115.7(2) . . ?
O1A C14A C13A 115.7(2) . . ?
C20A C15A C16A 116.8(3) . . ?
C20A C15A C12A 122.4(3) . . ?
C16A C15A C12A 120.8(3) . . ?
C20B C15B C16B 117.8(4) . . ?
C20B C15B C12B 122.7(4) . . ?
C16B C15B C12B 119.4(4) . . ?
C17A C16A C15A 120.9(4) . . ?
C15B C16B C17B 118.0(7) . . ?
C18B C17B C16B 121.9(7) . . ?
C18A C17A C16A 122.1(4) . . ?
C19B C18B C17B 117.0(6) . . ?
C19B C18B C21B 123.3(9) . . ?
C17B C18B C21B 119.6(9) . . ?
C17A C18A C19A 117.4(4) . . ?
C17A C18A C21A 122.1(4) . . ?
C19A C18A C21A 120.5(4) . . ?
C20A C19A C18A 121.3(4) . . ?
C18B C19B C20B 122.8(8) . . ?
C19A C20A C15A 121.4(3) . . ?
C15B C20B C19B 122.4(6) . . ?
C3S O1S C2S 123.4(15) . . ?
O1S C2S C1S 104.2(14) . . ?
O1S C3S C4S 116.3(15) . . ?
Cl1X C1X Cl2X 102(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 O1 1.8582(18) 3_659 ?
Co1 O1 1.8653(17) . ?
Co1 O2A 1.9064(18) 3_659 ?
Co1 O1B 1.9085(17) . ?
Co1 N1 1.935(2) . ?
Co1 O1A 1.9477(18) . ?
N1 C5N 1.328(4) . ?
N1 C1N 1.332(4) . ?
O1 Co1 1.8582(17) 3_659 ?
O1B C14B 1.280(3) . ?
O1A C14A 1.274(3) . ?
O2A C14A 1.272(3) . ?
O2A Co1 1.9064(18) 3_659 ?
O2B C14B 1.230(3) . ?
C1N C2N 1.378(4) . ?
C1A C2A 1.512(6) . ?
C1B C2B 1.510(5) . ?
C2B C3B 1.373(5) . ?
C2B C7B 1.397(4) . ?
C2A C3A 1.369(6) . ?
C2A C7A 1.384(5) . ?
C2N C3N 1.354(5) . ?
C3B C4B 1.370(5) . ?
C3N C4N 1.373(5) . ?
C3A C4A 1.387(6) . ?
C4B C5B 1.410(4) . ?
C4A C5A 1.392(5) . ?
C4N C5N 1.384(4) . ?
C5B C6B 1.389(4) . ?
C5B C8B 1.487(4) . ?
C5A C6A 1.399(5) . ?
C5A C8A 1.479(5) . ?
C6A C7A 1.383(5) . ?
C6B C7B 1.378(4) . ?
C8B C9B 1.392(4) . ?
C8B C13B 1.406(4) . ?
C8A C9A 1.394(5) . ?
C8A C13A 1.403(5) . ?
C9B C10B 1.370(5) . ?
C9A C10A 1.370(6) . ?
C10B C11B 1.365(5) . ?
C10A C11A 1.375(6) . ?
C11B C12B 1.395(4) . ?
C11A C12A 1.398(5) . ?
C12B C13B 1.394(4) . ?
C12B C15B 1.488(5) . ?
C12A C13A 1.406(5) . ?
C12A C15A 1.469(5) . ?
C13B C14B 1.517(4) . ?
C13A C14A 1.505(4) . ?
C15A C20A 1.382(4) . ?
C15A C16A 1.408(5) . ?
C15B C20B 1.329(6) . ?
C15B C16B 1.374(7) . ?
C16A C17A 1.376(6) . ?
C16B C17B 1.420(8) . ?
C17B C18B 1.368(11) . ?
C17A C18A 1.364(5) . ?
C18B C19B 1.295(11) . ?
C18B C21B 1.536(7) . ?
C18A C19A 1.392(5) . ?
C18A C21A 1.513(6) . ?
C19A C20A 1.380(5) . ?
C19B C20B 1.376(7) . ?
