#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317497.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_4317497
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            'C102 H98 N2 O10 Zn2'
_chemical_formula_weight         1642.56
_chemical_name_common            '[Zn2(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                108.470(4)
_cell_angle_beta                 94.371(4)
_cell_angle_gamma                108.870(4)
_cell_formula_units_Z            1
_cell_length_a                   10.556(2)
_cell_length_b                   14.765(3)
_cell_length_c                   15.480(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2122.1(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 0.890
_diffrn_measured_fraction_theta_max 0.890
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13402
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.800243
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                5399
_reflns_number_total             9346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107431_8.cif
_cod_data_source_block           6
_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               4317497
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
Zn1 Zn 0.14115(3) 0.46641(3) 0.42969(3) 0.02702(11) Uani 1 1 d . . .
N1N N 0.2591(2) 0.39532(19) 0.47229(17) 0.0293(6) Uani 1 1 d . . .
O1A O 0.21526(19) 0.46484(16) 0.31624(14) 0.0319(5) Uani 1 1 d . . .
O1B O 0.20926(19) 0.59748(15) 0.53068(14) 0.0332(5) Uani 1 1 d . . .
O2B O 0.04165(18) 0.63489(15) 0.59670(14) 0.0319(5) Uani 1 1 d . . .
O2A O 0.0465(2) 0.51976(16) 0.30065(16) 0.0392(5) Uani 1 1 d . . .
C1N C 0.2515(4) 0.3041(3) 0.4142(2) 0.0438(9) Uani 1 1 d . . .
H1NA H 0.1805 0.2689 0.3625 0.053 Uiso 1 1 calc R . .
C1A C -0.0217(5) -0.0048(3) 0.1696(3) 0.0694(12) Uani 1 1 d . . .
H1AA H 0.0287 -0.0439 0.1375 0.104 Uiso 1 1 calc R . .
H1AB H -0.1178 -0.0430 0.1466 0.104 Uiso 1 1 calc R . .
H1AC H -0.0005 0.0087 0.2350 0.104 Uiso 1 1 calc R . .
C1B C 0.4552(4) 0.4708(3) 0.8382(3) 0.0614(11) Uani 1 1 d . . .
H1BA H 0.5513 0.4838 0.8490 0.092 Uiso 1 1 calc R . .
H1BB H 0.4070 0.4026 0.7939 0.092 Uiso 1 1 calc R . .
H1BC H 0.4235 0.4774 0.8955 0.092 Uiso 1 1 calc R . .
C2N C 0.3449(4) 0.2598(3) 0.4279(3) 0.0542(10) Uani 1 1 d . . .
H2NA H 0.3369 0.1959 0.3864 0.065 Uiso 1 1 calc R . .
C2A C 0.0166(4) 0.0956(3) 0.1538(2) 0.0462(9) Uani 1 1 d . . .
C2B C 0.4300(3) 0.5472(3) 0.8007(2) 0.0429(9) Uani 1 1 d . . .
C3N C 0.4501(4) 0.3126(3) 0.5044(3) 0.0496(10) Uani 1 1 d . . .
H3NA H 0.5155 0.2855 0.5146 0.060 Uiso 1 1 calc R . .
C3B C 0.5369(3) 0.6222(3) 0.7882(2) 0.0471(9) Uani 1 1 d . . .
H3BA H 0.6250 0.6232 0.8005 0.056 Uiso 1 1 calc R . .
C3A C 0.1111(3) 0.1209(3) 0.1002(3) 0.0480(9) Uani 1 1 d . . .
H3AA H 0.1526 0.0750 0.0736 0.058 Uiso 1 1 calc R . .
C4N C 0.4575(3) 0.4054(3) 0.5653(3) 0.0439(9) Uani 1 1 d . . .
H4NA H 0.5270 0.4415 0.6179 0.053 Uiso 1 1 calc R . .
C4B C 0.5173(3) 0.6957(3) 0.7582(2) 0.0422(9) Uani 1 1 d . . .
H4BA H 0.5923 0.7456 0.7514 0.051 Uiso 1 1 calc R . .
C4A C 0.1457(3) 0.2111(3) 0.0851(2) 0.0432(9) Uani 1 1 d . . .
H4AA H 0.2093 0.2245 0.0481 0.052 Uiso 1 1 calc R . .
C5N C 0.3602(3) 0.4446(3) 0.5477(2) 0.0365(8) Uani 1 1 d . . .
H5NA H 0.3649 0.5074 0.5894 0.044 Uiso 1 1 calc R . .
C5A C 0.0880(3) 0.2841(2) 0.1238(2) 0.0335(7) Uani 1 1 d . . .
C5B C 0.3851(3) 0.6967(2) 0.7374(2) 0.0333(7) Uani 1 1 d . . .
C6B C 0.2779(3) 0.6184(2) 0.7469(2) 0.0329(7) Uani 1 1 d . . .
H6BA H 0.1890 0.6148 0.7314 0.039 Uiso 1 1 calc R . .
C6A C -0.0078(3) 0.2582(3) 0.1772(2) 0.0372(8) Uani 1 1 d . . .
H6AA H -0.0501 0.3037 0.2034 0.045 Uiso 1 1 calc R . .
C7B C 0.2984(3) 0.5463(3) 0.7785(2) 0.0371(8) Uani 1 1 d . . .
H7BA H 0.2238 0.4961 0.7852 0.045 Uiso 1 1 calc R . .
C7A C -0.0417(3) 0.1673(3) 0.1923(2) 0.0440(9) Uani 1 1 d . . .
H7AA H -0.1053 0.1534 0.2293 0.053 Uiso 1 1 calc R . .
C8B C 0.3667(3) 0.7804(2) 0.7103(2) 0.0338(8) Uani 1 1 d . . .
C8A C 0.1245(3) 0.3796(3) 0.1028(2) 0.0330(7) Uani 1 1 d . . .
C9B C 0.4540(3) 0.8812(3) 0.7603(2) 0.0444(9) Uani 1 1 d . . .
H9BA H 0.5247 0.8940 0.8076 0.053 Uiso 1 1 calc R . .
C9A C 0.1326(3) 0.3731(3) 0.0119(2) 0.0478(9) Uani 1 1 d . . .
H9AA H 0.1156 0.3093 -0.0335 0.057 Uiso 1 1 calc R . .
C10B C 0.4379(4) 0.9622(3) 0.7414(3) 0.0522(10) Uani 1 1 d . . .
H10A H 0.4973 1.0290 0.7757 0.063 Uiso 1 1 calc R . .
C10A C 0.1651(4) 0.4584(3) -0.0123(3) 0.0561(11) Uani 1 1 d . . .
H10B H 0.1671 0.4517 -0.0740 0.067 Uiso 1 1 calc R . .
C11B C 0.3338(4) 0.9444(3) 0.6716(2) 0.0443(9) Uani 1 1 d . . .
H11A H 0.3245 0.9995 0.6585 0.053 Uiso 1 1 calc R . .
C11A C 0.1948(4) 0.5536(3) 0.0544(3) 0.0512(10) Uani 1 1 d . . .
H11B H 0.2196 0.6112 0.0377 0.061 Uiso 1 1 calc R . .
C12B C 0.2423(3) 0.8454(2) 0.6205(2) 0.0353(8) Uani 1 1 d . . .
C12A C 0.1881(3) 0.5649(3) 0.1459(2) 0.0373(8) Uani 1 1 d . . .
C13B C 0.2604(3) 0.7636(2) 0.6406(2) 0.0281(7) Uani 1 1 d . . .
C13A C 0.1516(3) 0.4780(2) 0.1706(2) 0.0285(7) Uani 1 1 d . . .
C14A C 0.1359(3) 0.4897(2) 0.2690(2) 0.0282(7) Uani 1 1 d . . .
C14B C 0.1629(3) 0.6561(2) 0.5850(2) 0.0282(7) Uani 1 1 d . . .
C15B C 0.1265(3) 0.8300(2) 0.5486(2) 0.0348(8) Uani 1 1 d . . .
C15A C 0.2259(3) 0.6703(3) 0.2154(2) 0.0387(8) Uani 1 1 d . . .
C16B C 0.0516(4) 0.8937(3) 0.5680(3) 0.0477(9) Uani 1 1 d . . .
H16A H 0.0738 0.9455 0.6260 0.057 Uiso 1 1 calc R . .
C16A C 0.1659(4) 0.7365(3) 0.1998(3) 0.0535(10) Uani 1 1 d . . .
H16B H 0.1001 0.7136 0.1464 0.064 Uiso 1 1 calc R . .
C17B C -0.0543(4) 0.8813(3) 0.5028(3) 0.0578(11) Uani 1 1 d . . .
H17A H -0.1024 0.9252 0.5176 0.069 Uiso 1 1 calc R . .
C17A C 0.2025(4) 0.8354(3) 0.2622(3) 0.0572(11) Uani 1 1 d . . .
H17B H 0.1596 0.8773 0.2501 0.069 Uiso 1 1 calc R . .
C18A C 0.3006(4) 0.8743(3) 0.3419(3) 0.0491(10) Uani 1 1 d . . .
C18B C -0.0912(4) 0.8055(3) 0.4159(3) 0.0539(10) Uani 1 1 d . . .
C19B C -0.0183(3) 0.7412(3) 0.3964(3) 0.0473(9) Uani 1 1 d . . .
H19A H -0.0418 0.6889 0.3386 0.057 Uiso 1 1 calc R . .
C19A C 0.3626(3) 0.8087(3) 0.3564(3) 0.0456(9) Uani 1 1 d . . .
H19B H 0.4302 0.8324 0.4090 0.055 Uiso 1 1 calc R . .
C20B C 0.0885(3) 0.7534(2) 0.4615(2) 0.0365(8) Uani 1 1 d . . .
H20A H 0.1361 0.7092 0.4466 0.044 Uiso 1 1 calc R . .
C20A C 0.3262(3) 0.7097(3) 0.2946(2) 0.0405(8) Uani 1 1 d . . .
H20B H 0.3700 0.6682 0.3064 0.049 Uiso 1 1 calc R . .
C21B C -0.2073(4) 0.7930(4) 0.3436(3) 0.0828(15) Uani 1 1 d . . .
H21A H -0.2460 0.8439 0.3691 0.124 Uiso 1 1 calc R . .
H21B H -0.2762 0.7257 0.3262 0.124 Uiso 1 1 calc R . .
H21C H -0.1731 0.8015 0.2898 0.124 Uiso 1 1 calc R . .
C21A C 0.3345(4) 0.9801(3) 0.4117(3) 0.0694(13) Uani 1 1 d . . .
H21D H 0.2810 1.0130 0.3900 0.104 Uiso 1 1 calc R . .
H21E H 0.4298 1.0193 0.4199 0.104 Uiso 1 1 calc R . .
H21F H 0.3143 0.9756 0.4700 0.104 Uiso 1 1 calc R . .
O1S O 0.4166(3) 0.8228(2) 0.05808(19) 0.0649(8) Uani 1 1 d . . .
C3S C 0.3483(6) 0.8475(4) -0.0046(3) 0.0927(17) Uani 1 1 d . . .
H3SA H 0.2986 0.7858 -0.0583 0.111 Uiso 1 1 calc R . .
H3SB H 0.4142 0.8949 -0.0254 0.111 Uiso 1 1 calc R . .
C2S C 0.5167(6) 0.7858(4) 0.0300(4) 0.0965(18) Uani 1 1 d . . .
H2SA H 0.5865 0.8374 0.0158 0.116 Uiso 1 1 calc R . .
H2SB H 0.4771 0.7255 -0.0264 0.116 Uiso 1 1 calc R . .
C4S C 0.2523(5) 0.8941(4) 0.0342(3) 0.0861(15) Uani 1 1 d . . .
H4SA H 0.2078 0.9102 -0.0122 0.129 Uiso 1 1 calc R . .
H4SB H 0.3009 0.9559 0.0868 0.129 Uiso 1 1 calc R . .
H4SC H 0.1851 0.8468 0.0533 0.129 Uiso 1 1 calc R . .
C1S C 0.5794(5) 0.7592(4) 0.0997(4) 0.0956(17) Uani 1 1 d . . .
H1SA H 0.6486 0.7343 0.0772 0.143 Uiso 1 1 calc R . .
H1SB H 0.5112 0.7067 0.1129 0.143 Uiso 1 1 calc R . .
H1SC H 0.6200 0.8189 0.1554 0.143 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
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'
Zn Zn 0.2839 1.4301 '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 Zn1 O2B 124.61(9) . 2_566 ?
O1B Zn1 O1A 115.22(9) . . ?
O2B Zn1 O1A 112.50(9) 2_566 . ?
O1B Zn1 N1N 100.28(9) . . ?
O2B Zn1 N1N 102.19(9) 2_566 . ?
O1A Zn1 N1N 94.74(9) . . ?
C1N N1N C5N 118.2(3) . . ?
C1N N1N Zn1 118.4(2) . . ?
C5N N1N Zn1 122.3(2) . . ?
C14A O1A Zn1 104.90(18) . . ?
C14B O1B Zn1 138.51(19) . . ?
C14B O2B Zn1 148.7(2) . 2_566 ?
N1N C1N C2N 122.6(3) . . ?
C3N C2N C1N 118.3(4) . . ?
C3A C2A C7A 116.5(3) . . ?
C3A C2A C1A 121.8(3) . . ?
C7A C2A C1A 121.7(3) . . ?
C3B C2B C7B 117.2(3) . . ?
C3B C2B C1B 120.9(3) . . ?
C7B C2B C1B 121.9(3) . . ?
C4N C3N C2N 119.5(3) . . ?
C2B C3B C4B 122.1(3) . . ?
C4A C3A C2A 122.1(3) . . ?
C3N C4N C5N 119.0(3) . . ?
C3B C4B C5B 121.1(3) . . ?
C3A C4A C5A 121.9(3) . . ?
N1N C5N C4N 122.3(3) . . ?
C6A C5A C4A 115.9(3) . . ?
C6A C5A C8A 123.8(3) . . ?
C4A C5A C8A 120.2(3) . . ?
C6B C5B C4B 116.3(3) . . ?
C6B C5B C8B 123.4(3) . . ?
C4B C5B C8B 120.3(3) . . ?
C7B C6B C5B 122.3(3) . . ?
C7A C6A C5A 121.8(3) . . ?
C6B C7B C2B 121.0(3) . . ?
C6A C7A C2A 121.7(3) . . ?
C9B C8B C13B 118.0(3) . . ?
C9B C8B C5B 118.7(3) . . ?
C13B C8B C5B 123.1(3) . . ?
C9A C8A C13A 117.8(3) . . ?
C9A C8A C5A 118.6(3) . . ?
C13A C8A C5A 123.5(3) . . ?
C10B C9B C8B 121.4(3) . . ?
C10A C9A C8A 121.6(4) . . ?
C9B C10B C11B 120.0(3) . . ?
C11A C10A C9A 120.0(4) . . ?
C10B C11B C12B 121.0(3) . . ?
C10A C11A C12A 121.0(3) . . ?
C11B C12B C13B 118.2(3) . . ?
C11B C12B C15B 119.3(3) . . ?
C13B C12B C15B 122.4(3) . . ?
C11A C12A C13A 119.2(3) . . ?
C11A C12A C15A 118.4(3) . . ?
C13A C12A C15A 122.3(3) . . ?
C8B C13B C12B 121.4(3) . . ?
C8B C13B C14B 120.0(3) . . ?
C12B C13B C14B 118.6(3) . . ?
C12A C13A C8A 120.3(3) . . ?
C12A C13A C14A 119.1(3) . . ?
C8A C13A C14A 120.6(3) . . ?
O2A C14A O1A 122.5(3) . . ?
O2A C14A C13A 120.0(3) . . ?
O1A C14A C13A 117.5(2) . . ?
O1B C14B O2B 126.6(3) . . ?
O1B C14B C13B 117.3(3) . . ?
O2B C14B C13B 116.2(3) . . ?
C20B C15B C16B 117.2(3) . . ?
C20B C15B C12B 122.7(3) . . ?
C16B C15B C12B 120.2(3) . . ?
C20A C15A C16A 116.8(3) . . ?
C20A C15A C12A 122.7(3) . . ?
C16A C15A C12A 120.4(3) . . ?
C17B C16B C15B 121.1(4) . . ?
C17A C16A C15A 121.2(4) . . ?
C16B C17B C18B 121.5(4) . . ?
C18A C17A C16A 122.2(3) . . ?
C17A C18A C19A 116.6(4) . . ?
C17A C18A C21A 121.7(3) . . ?
C19A C18A C21A 121.6(4) . . ?
C17B C18B C19B 117.7(4) . . ?
C17B C18B C21B 121.3(4) . . ?
C19B C18B C21B 120.9(4) . . ?
C20B C19B C18B 121.0(4) . . ?
C20A C19A C18A 121.6(4) . . ?
C19B C20B C15B 121.4(3) . . ?
C19A C20A C15A 121.6(3) . . ?
C3S O1S C2S 116.9(4) . . ?
O1S C3S C4S 112.9(4) . . ?
O1S C2S C1S 112.6(4) . . ?
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
Zn1 O1B 1.928(2) . ?
Zn1 O2B 1.9374(19) 2_566 ?
Zn1 O1A 1.973(2) . ?
Zn1 N1N 2.061(2) . ?
N1N C1N 1.334(4) . ?
N1N C5N 1.341(4) . ?
O1A C14A 1.284(3) . ?
O1B C14B 1.253(3) . ?
O2B C14B 1.257(3) . ?
O2B Zn1 1.9374(19) 2_566 ?
O2A C14A 1.237(3) . ?
C1N C2N 1.386(5) . ?
C1A C2A 1.509(5) . ?
C1B C2B 1.504(5) . ?
C2N C3N 1.378(5) . ?
C2A C3A 1.380(5) . ?
C2A C7A 1.391(5) . ?
C2B C3B 1.378(5) . ?
C2B C7B 1.401(4) . ?
C3N C4N 1.368(5) . ?
C3B C4B 1.372(5) . ?
C3A C4A 1.362(5) . ?
C4N C5N 1.381(4) . ?
C4B C5B 1.415(4) . ?
C4A C5A 1.400(4) . ?
C5A C6A 1.389(4) . ?
C5A C8A 1.484(4) . ?
C5B C6B 1.387(4) . ?
C5B C8B 1.488(4) . ?
C6B C7B 1.372(4) . ?
C6A C7A 1.372(4) . ?
C8B C9B 1.392(4) . ?
C8B C13B 1.397(4) . ?
C8A C9A 1.390(4) . ?
C8A C13A 1.419(4) . ?
C9B C10B 1.375(5) . ?
C9A C10A 1.373(5) . ?
C10B C11B 1.377(5) . ?
C10A C11A 1.374(5) . ?
C11B C12B 1.390(4) . ?
C11A C12A 1.383(5) . ?
C12B C13B 1.404(4) . ?
C12B C15B 1.495(4) . ?
C12A C13A 1.399(4) . ?
C12A C15A 1.486(5) . ?
C13B C14B 1.504(4) . ?
C13A C14A 1.506(4) . ?
C15B C20B 1.384(5) . ?
C15B C16B 1.393(4) . ?
C15A C20A 1.384(4) . ?
C15A C16A 1.393(4) . ?
C16B C17B 1.371(5) . ?
C16A C17A 1.378(5) . ?
C17B C18B 1.378(6) . ?
C17A C18A 1.377(5) . ?
C18A C19A 1.392(5) . ?
C18A C21A 1.499(5) . ?
C18B C19B 1.382(5) . ?
C18B C21B 1.517(5) . ?
C19B C20B 1.378(4) . ?
C19A C20A 1.377(5) . ?
O1S C3S 1.372(5) . ?
O1S C2S 1.377(5) . ?
C3S C4S 1.464(6) . ?
C2S C1S 1.443(6) . ?
