#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:46:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179305 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/02/4320266.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_4320266
loop_
_publ_author_name
'Maria Calleja'
'Karin Johnson'
'Warwick J. Belcher'
'Jonathan W. Steed'
_publ_section_title
;
 Oxonium Ions from Aqua Regia: Isolation by Hydrogen Bonding to Crown
 Ethers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4978
_journal_page_last               4985
_journal_paper_doi               10.1021/ic010468i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C40 H51 Au Cl12 O17'
_chemical_formula_weight         1426.17
_chemical_name_common            compound_8
_chemical_name_systematic
; 
  ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 91.536(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.490(2)
_cell_length_b                   12.3900(10)
_cell_length_c                   21.171(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5372.8(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'XSeed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '2o phi+omega frames'
_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  0.1207
_diffrn_reflns_av_sigmaI/netI    0.1537
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14884
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.401
_exptl_absorpt_correction_T_max  0.4285
_exptl_absorpt_correction_T_min  0.1717
_exptl_absorpt_correction_type   Scalepack
_exptl_absorpt_process_details   'Otwinowski & Minor, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.452(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8864
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.160
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+74.6191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                5333
_reflns_number_total             8864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010468i_8.cif
_cod_data_source_block           ccdib18
_cod_original_cell_volume        5372.6(9)
_cod_database_code               4320266
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'
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
Au1 Au 0.40860(13) 0.74971(12) 0.39581(13) 0.03317(15) Uani 1 1 d . . .
Cl1 Cl 0.4095(4) 0.9310(6) 0.4083(4) 0.044(2) Uani 1 1 d . . .
Cl2 Cl 0.4367(4) 0.7677(7) 0.2925(4) 0.047(3) Uani 1 1 d . . .
Cl3 Cl 0.4030(5) 0.5647(6) 0.3837(4) 0.050(2) Uani 1 1 d . . .
Cl4 Cl 0.3836(5) 0.7294(6) 0.4991(4) 0.042(2) Uani 1 1 d . . .
Cl1A Cl 0.0836(5) 0.7420(6) 0.9441(5) 0.058(3) Uani 1 1 d . . .
O1A O 0.0916(12) 1.0017(19) 0.7508(11) 0.077(7) Uani 1 1 d U . .
C1A C 0.0225(13) 1.006(2) 0.7409(11) 0.059(8) Uani 1 1 d U . .
H1A1 H 0.0022 1.0360 0.7789 0.071 Uiso 1 1 calc R . .
H1A2 H 0.0054 0.9320 0.7342 0.071 Uiso 1 1 calc R . .
Cl2A Cl 0.2378(6) 0.7568(8) 0.9495(6) 0.091(4) Uani 1 1 d . . .
O2A O 0.0293(11) 1.0189(18) 0.6350(10) 0.058(6) Uani 1 1 d U . .
C2A C 0.0056(10) 1.0704(18) 0.6881(10) 0.033(5) Uani 1 1 d U . .
H2A1 H -0.0424 1.0785 0.6842 0.039 Uiso 1 1 calc R . .
H2A2 H 0.0253 1.1431 0.6927 0.039 Uiso 1 1 calc R . .
Cl3A Cl 0.0788(3) 0.7553(5) 0.3397(4) 0.040(2) Uani 1 1 d . . .
O3A O 0.0953(6) 1.0153(11) 0.5250(7) 0.023(3) Uani 1 1 d U . .
C3A C 0.0055(10) 1.0815(17) 0.5941(9) 0.033(5) Uani 1 1 d U . .
H3A1 H 0.0257 1.1541 0.5961 0.040 Uiso 1 1 calc R . .
H3A2 H -0.0425 1.0879 0.5968 0.040 Uiso 1 1 calc R . .
Cl4A Cl 0.2350(4) 0.7421(7) 0.3492(4) 0.051(3) Uani 1 1 d . . .
O4A O 0.2201(6) 1.0054(11) 0.5307(7) 0.025(3) Uani 1 1 d U . .
C4A C 0.0252(9) 1.0200(17) 0.5375(9) 0.025(5) Uani 1 1 d U . .
H4A1 H 0.0090 0.9451 0.5417 0.031 Uiso 1 1 calc R . .
H4A2 H 0.0026 1.0520 0.5000 0.031 Uiso 1 1 calc R . .
O5A O 0.2884(8) 1.0265(14) 0.6458(8) 0.034(4) Uani 1 1 d U . .
C5A C 0.1245(12) 0.949(2) 0.4920(12) 0.037(7) Uani 1 1 d U . .
O6A O 0.2185(11) 1.0119(19) 0.7580(11) 0.081(8) Uani 1 1 d U . .
C6A C 0.0911(14) 0.898(2) 0.4462(12) 0.051(7) Uani 1 1 d U . .
H6A H 0.0449 0.9043 0.4439 0.061 Uiso 1 1 calc R . .
C7A C 0.1213(12) 0.838(2) 0.4038(12) 0.048(7) Uani 1 1 d U . .
C8A C 0.1904(12) 0.813(2) 0.3937(11) 0.045(7) Uani 1 1 d U . .
C9A C 0.2273(8) 0.8791(14) 0.4424(9) 0.015(4) Uani 1 1 d U . .
H9A H 0.2737 0.8814 0.4430 0.018 Uiso 1 1 calc R . .
C10A C 0.1917(12) 0.938(2) 0.4872(11) 0.024(6) Uani 1 1 d U . .
C11A C 0.2908(8) 1.0011(15) 0.5325(9) 0.023(4) Uani 1 1 d U . .
H11A H 0.3085 1.0281 0.4924 0.028 Uiso 1 1 calc R . .
H11B H 0.3062 0.9262 0.5394 0.028 Uiso 1 1 calc R . .
C12A C 0.3114(12) 1.071(2) 0.5856(10) 0.044(6) Uani 1 1 d U . .
H12A H 0.2934 1.1442 0.5791 0.053 Uiso 1 1 calc R . .
H12B H 0.3596 1.0763 0.5873 0.053 Uiso 1 1 calc R . .
C13A C 0.3093(11) 1.072(2) 0.7156(10) 0.045(6) Uani 1 1 d U . .
H13A H 0.3573 1.0816 0.7175 0.054 Uiso 1 1 calc R . .
H13B H 0.2897 1.1449 0.7205 0.054 Uiso 1 1 calc R . .
C14A C 0.2902(11) 1.004(2) 0.7703(11) 0.049(7) Uani 1 1 d U . .
H14A H 0.3038 1.0364 0.8115 0.058 Uiso 1 1 calc R . .
H14B H 0.3067 0.9295 0.7674 0.058 Uiso 1 1 calc R . .
C15A C 0.1934(11) 0.949(2) 0.8120(11) 0.030(6) Uani 1 1 d U . .
C16A C 0.2277(11) 0.8847(17) 0.8573(10) 0.029(5) Uani 1 1 d U . .
H16A H 0.2741 0.8850 0.8596 0.035 Uiso 1 1 calc R . .
C17A C 0.1908(10) 0.8194(16) 0.8996(9) 0.026(5) Uani 1 1 d U . .
C18A C 0.1244(10) 0.8299(18) 0.8864(10) 0.031(5) Uani 1 1 d U . .
C19A C 0.0940(17) 0.884(3) 0.8390(16) 0.081(11) Uani 1 1 d U . .
H19A H 0.0483 0.8743 0.8330 0.098 Uiso 1 1 calc R . .
C20A C 0.1232(18) 0.948(3) 0.8019(18) 0.065(11) Uani 1 1 d U . .
Cl1B Cl -0.1515(5) 0.2362(6) 0.6616(4) 0.042(2) Uani 1 1 d . . .
O1B O 0.0295(8) 0.5006(15) 0.6170(9) 0.031(5) Uani 1 1 d U . .
C1B C 0.0147(13) 0.500(2) 0.5510(12) 0.029(7) Uani 1 1 d U . .
H1B1 H -0.0318 0.5193 0.5443 0.035 Uiso 1 1 calc R . .
H1B2 H 0.0203 0.4251 0.5351 0.035 Uiso 1 1 calc R . .
Cl2B Cl -0.1092(4) 0.2623(6) 0.8067(5) 0.042(3) Uani 1 1 d . . .
O2B O 0.1212(8) 0.5204(15) 0.5144(8) 0.029(4) Uani 1 1 d U . .
C2B C 0.0563(13) 0.576(2) 0.5117(14) 0.044(7) Uani 1 1 d U . .
H2B1 H 0.0390 0.5814 0.4677 0.052 Uiso 1 1 calc R . .
H2B2 H 0.0589 0.6486 0.5307 0.052 Uiso 1 1 calc R . .
Cl3B Cl 0.4284(5) 0.2642(7) 0.4828(5) 0.049(3) Uani 1 1 d . . .
O3B O 0.2547(10) 0.5380(17) 0.5548(10) 0.046(6) Uani 1 1 d U . .
C3B C 0.1681(8) 0.6016(13) 0.4939(8) 0.015(4) Uani 1 1 d U . .
H3B1 H 0.1716 0.6619 0.5245 0.018 Uiso 1 1 calc R . .
H3B2 H 0.1556 0.6308 0.4517 0.018 Uiso 1 1 calc R . .
Cl4B Cl 0.4662(4) 0.2354(6) 0.6293(5) 0.043(3) Uani 1 1 d . . .
O4B O 0.2833(9) 0.5085(16) 0.6759(10) 0.037(5) Uani 1 1 d U . .
C4B C 0.2300(17) 0.540(3) 0.4918(18) 0.076(12) Uani 1 1 d U . .
H4B1 H 0.2218 0.4652 0.4763 0.091 Uiso 1 1 calc R . .
H4B2 H 0.2612 0.5751 0.4636 0.091 Uiso 1 1 calc R . .
O5B O 0.1934(11) 0.5276(18) 0.7734(10) 0.050(6) Uani 1 1 d U . .
C5B C 0.3092(10) 0.4543(18) 0.5732(11) 0.028(6) Uani 1 1 d U . .
O6B O 0.0597(9) 0.5318(15) 0.7328(9) 0.037(5) Uani 1 1 d U . .
C6B C 0.3431(14) 0.414(3) 0.5202(15) 0.063(9) Uani 1 1 d U . .
H6B H 0.3365 0.4346 0.4772 0.076 Uiso 1 1 calc R . .
C7B C 0.3880(10) 0.3397(17) 0.5444(10) 0.016(5) Uani 1 1 d U . .
C8B C 0.4068(13) 0.326(2) 0.6023(13) 0.030(6) Uani 1 1 d U . .
C9B C 0.3739(11) 0.3740(18) 0.6529(11) 0.022(5) Uani 1 1 d U . .
H9B H 0.3855 0.3569 0.6955 0.027 Uiso 1 1 calc R . .
C10B C 0.3198(12) 0.454(2) 0.6374(12) 0.027(7) Uani 1 1 d U . .
C11B C 0.3015(15) 0.491(3) 0.7440(14) 0.044(9) Uani 1 1 d U . .
H11C H 0.2951 0.4145 0.7562 0.053 Uiso 1 1 calc R . .
H11D H 0.3475 0.5114 0.7531 0.053 Uiso 1 1 calc R . .
C12B C 0.2566(13) 0.562(2) 0.7768(13) 0.039(7) Uani 1 1 d U . .
H12C H 0.2708 0.5667 0.8218 0.047 Uiso 1 1 calc R . .
H12D H 0.2592 0.6350 0.7583 0.047 Uiso 1 1 calc R . .
C13B C 0.1464(14) 0.584(2) 0.8097(14) 0.068(9) Uani 1 1 d U . .
H13C H 0.1584 0.5771 0.8551 0.081 Uiso 1 1 calc R . .
H13D H 0.1470 0.6611 0.7984 0.081 Uiso 1 1 calc R . .
C14B C 0.0821(10) 0.542(2) 0.7991(11) 0.025(6) Uani 1 1 d U . .
H14C H 0.0512 0.5899 0.8210 0.030 Uiso 1 1 calc R . .
H14D H 0.0798 0.4702 0.8192 0.030 Uiso 1 1 calc R . .
C15B C 0.0131(10) 0.4719(17) 0.7244(11) 0.024(5) Uani 1 1 d U . .
C16B C -0.0225(9) 0.4100(15) 0.7643(9) 0.013(4) Uani 1 1 d U . .
H16B H -0.0111 0.4188 0.8077 0.016 Uiso 1 1 calc R . .
C17B C -0.0735(16) 0.335(3) 0.7520(16) 0.056(9) Uani 1 1 d U . .
C18B C -0.0873(13) 0.321(2) 0.6829(14) 0.035(7) Uani 1 1 d U . .
C19B C -0.0521(14) 0.385(2) 0.6408(15) 0.046(8) Uani 1 1 d U . .
H19B H -0.0628 0.3820 0.5969 0.055 Uiso 1 1 calc R . .
C20B C -0.0067(13) 0.446(2) 0.6600(13) 0.035(7) Uani 1 1 d U . .
O1 O 0.1501(11) 0.6385(9) 0.6410(12) 0.073(4) Uani 1 1 d U . .
O2 O 0.1283(8) 0.8420(16) 0.6387(10) 0.137(8) Uani 1 1 d U . .
O3 O 0.1565(10) 1.0142(5) 0.6476(11) 0.0193(16) Uani 1 1 d U . .
O4 O 0.1588(8) 1.1918(13) 0.6908(8) 0.084(5) Uani 1 1 d U . .
O5 O 0.1582(7) 1.3068(11) 0.6105(6) 0.064(4) Uani 1 1 d U . .
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'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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
Cl1 Au1 Cl4 89.9(3) . . ?
Cl1 Au1 Cl2 90.8(3) . . ?
Cl4 Au1 Cl2 178.3(4) . . ?
Cl1 Au1 Cl3 177.6(5) . . ?
Cl4 Au1 Cl3 89.1(3) . . ?
Cl2 Au1 Cl3 90.2(3) . . ?
C20A O1A C1A 124(3) . . ?
O1A C1A C2A 111(2) . . ?
C3A O2A C2A 97.9(19) . . ?
O2A C2A C1A 107(2) . . ?
O2A C2A C3A 38.4(11) . . ?
C1A C2A C3A 145(2) . . ?
C5A O3A C4A 128.1(18) . . ?
O2A C3A C4A 97.5(18) . . ?
O2A C3A C2A 43.7(13) . . ?
C4A C3A C2A 141.0(16) . . ?
C10A O4A C11A 113.8(16) . . ?
O3A C4A C3A 116.9(16) . . ?
C12A O5A C13A 124.8(17) . . ?
O3A C5A C6A 119(2) . . ?
O3A C5A C10A 127(2) . . ?
C6A C5A C10A 113(3) . . ?
C15A O6A C14A 101.0(19) . . ?
C7A C6A C5A 121(3) . . ?
C6A C7A C8A 133(2) . . ?
C6A C7A Cl3A 125(2) . . ?
C8A C7A Cl3A 101.9(17) . . ?
C7A C8A C9A 105(2) . . ?
C7A C8A Cl4A 141(2) . . ?
C9A C8A Cl4A 114.7(18) . . ?
C10A C9A C8A 118.8(19) . . ?
O4A C10A C5A 107(2) . . ?
O4A C10A C9A 123(2) . . ?
C5A C10A C9A 129(2) . . ?
O4A C11A C12A 105.3(16) . . ?
C11A C12A O5A 110.5(19) . . ?
C14A C13A O5A 116.0(19) . . ?
C13A C14A O6A 96.1(18) . . ?
C16A C15A C20A 125(3) . . ?
C16A C15A O6A 130(2) . . ?
C20A C15A O6A 105(2) . . ?
C15A C16A C17A 119(2) . . ?
C18A C17A C16A 110.5(18) . . ?
C18A C17A Cl2A 138.0(19) . . ?
C16A C17A Cl2A 111.4(16) . . ?
C19A C18A C17A 129(3) . . ?
C19A C18A Cl1A 125(2) . . ?
C17A C18A Cl1A 105.6(16) . . ?
C20A C19A C18A 124(4) . . ?
C19A C20A O1A 124(4) . . ?
C19A C20A C15A 113(3) . . ?
O1A C20A C15A 123(3) . . ?
C20B O1B C1B 123(2) . . ?
O1B C1B C2B 115(2) . . ?
C3B O2B C2B 105.2(16) . . ?
O2B C2B C1B 102(2) . . ?
C4B O3B C5B 119(2) . . ?
O2B C3B C4B 102.7(19) . . ?
C10B O4B C11B 113(2) . . ?
O3B C4B C3B 105(3) . . ?
C12B O5B C13B 118(2) . . ?
C10B C5B C6B 135(2) . . ?
C10B C5B O3B 110(2) . . ?
C6B C5B O3B 113(2) . . ?
C15B O6B C14B 115(2) . . ?
C7B C6B C5B 106(2) . . ?
C8B C7B C6B 128(2) . . ?
C8B C7B Cl3B 118.8(19) . . ?
C6B C7B Cl3B 112.7(19) . . ?
C7B C8B C9B 122(2) . . ?
C7B C8B Cl4B 126(2) . . ?
C9B C8B Cl4B 111.6(19) . . ?
C8B C9B C10B 118(2) . . ?
O4B C10B C5B 122(2) . . ?
O4B C10B C9B 129(2) . . ?
C5B C10B C9B 108(2) . . ?
C12B C11B O4B 103(2) . . ?
O5B C12B C11B 113(2) . . ?
C14B C13B O5B 112(2) . . ?
C13B C14B O6B 116(2) . . ?
O6B C15B C16B 133(2) . . ?
O6B C15B C20B 118(2) . . ?
C16B C15B C20B 108(2) . . ?
C15B C16B C17B 131(2) . . ?
C16B C17B C18B 112(3) . . ?
C16B C17B Cl2B 124(2) . . ?
C18B C17B Cl2B 123(2) . . ?
C19B C18B C17B 118(3) . . ?
C19B C18B Cl1B 125(2) . . ?
C17B C18B Cl1B 117(2) . . ?
C20B C19B C18B 121(3) . . ?
C19B C20B O1B 119(3) . . ?
C19B C20B C15B 129(3) . . ?
O1B C20B C15B 112(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
Au1 Cl1 2.262(7) . ?
Au1 Cl4 2.273(10) . ?
Au1 Cl2 2.287(10) . ?
Au1 Cl3 2.309(8) . ?
Cl1A C18A 1.85(3) . ?
O1A C20A 1.42(4) . ?
O1A C1A 1.43(3) . ?
C1A C2A 1.41(3) . ?
Cl2A C17A 1.61(2) . ?
O2A C3A 1.25(3) . ?
O2A C2A 1.39(3) . ?
C2A C3A 2.00(3) . ?
Cl3A C7A 1.89(3) . ?
O3A C5A 1.24(3) . ?
O3A C4A 1.47(2) . ?
C3A C4A 1.48(3) . ?
Cl4A C8A 1.59(3) . ?
O4A C10A 1.36(3) . ?
O4A C11A 1.45(2) . ?
O5A C12A 1.48(3) . ?
O5A C13A 1.63(3) . ?
C5A C6A 1.33(3) . ?
C5A C10A 1.39(4) . ?
O6A C15A 1.49(3) . ?
O6A C14A 1.49(3) . ?
C6A C7A 1.33(3) . ?
C7A C8A 1.47(3) . ?
C8A C9A 1.51(3) . ?
C9A C10A 1.41(3) . ?
C11A C12A 1.47(3) . ?
C13A C14A 1.49(3) . ?
C15A C16A 1.42(3) . ?
C15A C20A 1.45(4) . ?
C16A C17A 1.44(3) . ?
C17A C18A 1.39(3) . ?
C18A C19A 1.34(4) . ?
C19A C20A 1.27(5) . ?
Cl1B C18B 1.73(3) . ?
O1B C20B 1.37(3) . ?
O1B C1B 1.42(3) . ?
C1B C2B 1.53(4) . ?
Cl2B C17B 1.65(3) . ?
O2B C3B 1.47(2) . ?
O2B C2B 1.50(3) . ?
Cl3B C7B 1.82(2) . ?
O3B C4B 1.42(4) . ?
O3B C5B 1.56(3) . ?
C3B C4B 1.49(4) . ?
Cl4B C8B 1.74(3) . ?
O4B C10B 1.31(3) . ?
O4B C11B 1.50(3) . ?
O5B C12B 1.36(3) . ?
O5B C13B 1.43(3) . ?
C5B C10B 1.37(3) . ?
C5B C6B 1.42(4) . ?
O6B C15B 1.22(3) . ?
O6B C14B 1.47(3) . ?
C6B C7B 1.39(4) . ?
C7B C8B 1.29(3) . ?
C8B C9B 1.41(3) . ?
C9B C10B 1.51(3) . ?
C11B C12B 1.46(4) . ?
C13B C14B 1.42(4) . ?
C15B C16B 1.37(3) . ?
C15B C20B 1.45(3) . ?
C16B C17B 1.42(4) . ?
C17B C18B 1.49(4) . ?
C18B C19B 1.41(4) . ?
C19B C20B 1.26(4) . ?
