#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:46:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179305 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/02/4320267.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_4320267
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            'C28 H45 Au Cl4 N2 O17'
_chemical_formula_weight         1020.43
_chemical_name_common            compound_9
_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                 90.487(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4366(9)
_cell_length_b                   13.6666(15)
_cell_length_c                   24.949(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3899.4(7)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.2653
_diffrn_reflns_av_sigmaI/netI    0.2224
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.119
_exptl_absorpt_correction_T_max  0.5770
_exptl_absorpt_correction_T_min  0.4258
_exptl_absorpt_correction_type   Scalepack
_exptl_absorpt_process_details   'Otwinowski & Minor, 1996'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.826
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+29.3539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                3978
_reflns_number_total             6752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010468i_9.cif
_cod_data_source_block           au30m
_cod_original_cell_volume        3899.3(7)
_cod_database_code               4320267
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
Au1 Au 0.72074(4) 0.86504(4) 0.16906(3) 0.0612(3) Uani 1 1 d . . .
Cl1 Cl 0.8437(8) 0.7994(9) 0.2291(3) 0.259(7) Uani 1 1 d . . .
O1 O 1.1755(9) 0.1303(7) 0.0665(4) 0.072(3) Uani 1 1 d U A 1
N1 N 0.7265(15) 0.1145(12) -0.0260(9) 0.039(5) Uiso 0.557(17) 1 d P A 1
C1 C 0.9171(18) 0.1056(17) 0.1735(11) 0.113(8) Uani 1 1 d U A 1
H1A H 0.8723 0.1674 0.1710 0.136 Uiso 1 1 calc R A 1
H1B H 0.8629 0.0505 0.1664 0.136 Uiso 1 1 calc R A 1
Cl2 Cl 0.6646(4) 0.9812(4) 0.2280(3) 0.134(3) Uani 1 1 d . . .
O2 O 1.4084(8) 0.2071(7) 0.0854(5) 0.073(3) Uani 1 1 d U . .
N2 N 1.0443(14) 0.6439(11) -0.0889(7) 0.049(4) Uiso 0.70 1 d P B 1
C2 C 0.967(2) 0.0961(17) 0.2248(12) 0.122(9) Uani 1 1 d U A 1
H2A H 1.0193 0.0382 0.2254 0.146 Uiso 1 1 calc R A 1
H2B H 0.9043 0.0848 0.2512 0.146 Uiso 1 1 calc R A 1
Cl3 Cl 0.6000(5) 0.9285(5) 0.1069(2) 0.127(2) Uani 1 1 d . . .
O3 O 1.5882(8) 0.3484(7) 0.1087(5) 0.066(3) Uani 1 1 d U . .
C3 C 1.072(2) 0.1832(19) 0.2923(10) 0.114(8) Uani 1 1 d U A 1
H3A H 1.1340 0.1338 0.2973 0.137 Uiso 1 1 calc R A 1
H3B H 1.0062 0.1659 0.3163 0.137 Uiso 1 1 calc R A 1
Cl4 Cl 0.7803(3) 0.7514(3) 0.10989(17) 0.0708(11) Uani 1 1 d . . .
O4 O 1.5243(7) 0.5376(6) 0.0853(4) 0.050(2) Uani 1 1 d U C .
C4 C 1.1176(16) 0.281(2) 0.3074(8) 0.112(8) Uani 1 1 d U . .
H4A H 1.0537 0.3300 0.3048 0.135 Uiso 1 1 calc R A 1
H4B H 1.1451 0.2797 0.3451 0.135 Uiso 1 1 calc R A 1
O5 O 1.3166(7) 0.6349(6) 0.0646(3) 0.050(2) Uani 1 1 d U . .
C5 C 1.263(2) 0.3956(18) 0.2908(9) 0.111(7) Uani 1 1 d U . .
H5A H 1.3345 0.4027 0.2694 0.134 Uiso 1 1 calc R A .
H9X H 1.2872 0.3880 0.3287 0.134 Uiso 1 1 calc R . .
O6 O 1.1450(7) 0.6062(6) 0.1307(4) 0.053(2) Uani 1 1 d U A .
C6 C 1.1953(18) 0.4888(16) 0.2862(8) 0.095(6) Uani 1 1 d U A .
H6A H 1.1235 0.4844 0.3080 0.114 Uiso 1 1 calc R . .
H6B H 1.2432 0.5435 0.3003 0.114 Uiso 1 1 calc R . .
O7 O 1.1649(9) 0.5070(7) 0.2322(4) 0.068(3) Uani 1 1 d U . .
C7 C 1.1002(13) 0.5937(12) 0.2245(6) 0.068(5) Uani 1 1 d U A .
H7A H 1.1516 0.6512 0.2299 0.082 Uiso 1 1 calc R . .
H7B H 1.0363 0.5971 0.2509 0.082 Uiso 1 1 calc R . .
O8 O 1.2083(10) 0.3102(10) 0.2751(5) 0.092(4) Uani 1 1 d U A .
C8 C 1.0495(12) 0.5958(12) 0.1685(7) 0.071(5) Uani 1 1 d U . .
H8A H 1.0061 0.5344 0.1613 0.085 Uiso 1 1 calc R A .
H8B H 0.9946 0.6513 0.1647 0.085 Uiso 1 1 calc R . .
O9 O 1.0334(11) 0.1811(10) 0.2407(6) 0.095(4) Uani 1 1 d U A 1
C9 C 1.1125(12) 0.6140(8) 0.0779(7) 0.056(4) Uani 1 1 d U . .
O10 O 1.0122(9) 0.1055(8) 0.1336(6) 0.086(4) Uani 1 1 d U A 1
C10 C 1.2066(12) 0.6290(9) 0.0422(7) 0.055(4) Uani 1 1 d U A .
O11 O 1.2142(9) 0.2216(8) 0.1691(5) 0.086(3) Uani 1 1 d U . .
C11 C 1.4099(11) 0.6403(11) 0.0288(5) 0.054(4) Uani 1 1 d U . .
H11A H 1.4073 0.7033 0.0092 0.065 Uiso 1 1 calc R . .
H11B H 1.4043 0.5865 0.0023 0.065 Uiso 1 1 calc R . .
O12 O 1.2772(10) 0.3917(10) 0.1654(5) 0.091(4) Uani 1 1 d U . .
C12 C 1.5237(12) 0.6322(10) 0.0606(6) 0.056(3) Uani 1 1 d U . .
H12A H 1.5915 0.6392 0.0365 0.067 Uiso 1 1 calc R . .
H12B H 1.5281 0.6841 0.0882 0.067 Uiso 1 1 calc R . .
O13 O 1.3454(9) 0.4068(8) 0.0696(4) 0.075(3) Uani 1 1 d U . .
C13 C 1.6308(12) 0.5141(10) 0.1116(6) 0.053(4) Uani 1 1 d U . .
H13A H 1.6540 0.5685 0.1356 0.063 Uiso 1 1 calc R C .
H13B H 1.6931 0.5052 0.0847 0.063 Uiso 1 1 calc R . .
O15A O 0.665(2) 0.1067(19) 0.0016(12) 0.122(10) Uiso 0.557(17) 1 d P A 1
C14 C 1.6171(14) 0.4232(12) 0.1432(6) 0.066(4) Uani 1 1 d U C .
H14A H 1.6910 0.4077 0.1623 0.079 Uiso 1 1 calc R . .
H14B H 1.5548 0.4317 0.1701 0.079 Uiso 1 1 calc R . .
O14 O 0.7376(16) 0.1189(12) -0.0708(8) 0.144(6) Uiso 1 1 d . . .
C15 C 1.556(2) 0.2615(15) 0.1462(10) 0.065(6) Uiso 0.70 1 d P C 1
H15A H 1.6237 0.2414 0.1685 0.078 Uiso 0.70 1 calc PR C 1
H15B H 1.4904 0.2793 0.1700 0.078 Uiso 0.70 1 calc PR C 1
O17 O 0.9382(15) 0.6466(13) -0.0992(7) 0.093(5) Uiso 0.70 1 d P B 1
C16 C 1.5215(19) 0.1836(16) 0.1093(10) 0.063(6) Uiso 0.70 1 d P C 1
H16A H 1.5807 0.1767 0.0808 0.075 Uiso 0.70 1 calc PR C 1
H16B H 1.5165 0.1207 0.1288 0.075 Uiso 0.70 1 calc PR C 1
C17 C 1.3794(15) 0.1248(12) 0.0529(8) 0.084(5) Uani 1 1 d U A .
H17A H 1.3740 0.0652 0.0753 0.101 Uiso 1 1 calc R D 1
H17B H 1.4406 0.1143 0.0256 0.101 Uiso 1 1 calc R D 1
C18 C 1.2672(17) 0.1445(12) 0.0268(8) 0.087(5) Uani 1 1 d U A 1
H18A H 1.2653 0.2125 0.0131 0.105 Uiso 1 1 calc R A 1
H18B H 1.2553 0.0994 -0.0038 0.105 Uiso 1 1 calc R A 1
C19 C 1.078(3) 0.124(2) 0.0362(14) 0.051(8) Uiso 0.557(17) 1 d P A 1
O16A O 0.863(2) 0.6287(16) -0.0608(12) 0.138(19) Uiso 0.30 1 d P A 2
C24A C 0.863(2) 0.0991(16) 0.0830(12) 0.063(10) Uiso 0.443(17) 1 d PR A 2
H24A H 0.8188 0.0898 0.1148 0.076 Uiso 0.443(17) 1 calc PR A 2
C23A C 0.804(2) 0.1030(16) 0.0219(12) 0.074(11) Uiso 0.443(17) 1 d PR A 2
H23A H 0.7256 0.0963 0.0098 0.089 Uiso 0.443(17) 1 calc PR A 2
C20 C 0.9801(16) 0.1109(13) 0.0821(9) 0.081(5) Uiso 1 1 d . . .
C21 C 0.8648(19) 0.1068(15) 0.0484(12) 0.044(6) Uiso 0.557(17) 1 d P A 1
H21 H 0.7948 0.0941 0.0674 0.053 Uiso 0.557(17) 1 calc PR A 1
C22 C 0.852(3) 0.122(3) -0.0148(18) 0.079(12) Uiso 0.557(17) 1 d P A 1
C25 C 1.0000(13) 0.6099(8) 0.0578(8) 0.065(5) Uani 1 1 d U A .
H25 H 0.9374 0.6003 0.0821 0.078 Uiso 1 1 calc R . .
C26 C 0.9748(14) 0.6191(8) 0.0047(8) 0.062(4) Uani 1 1 d U . .
C27 C 1.0698(14) 0.6345(10) -0.0314(7) 0.067(4) Uani 1 1 d U B .
C28 C 1.1828(12) 0.6401(9) -0.0127(7) 0.056(4) Uani 1 1 d U . .
H28 H 1.2450 0.6515 -0.0369 0.067 Uiso 1 1 calc R A .
O15 O 0.9259(16) 0.1344(14) -0.0999(8) 0.051(6) Uiso 0.443(17) 1 d P A 2
N2A N 0.8675(17) 0.6157(14) -0.0203(9) 0.003(5) Uiso 0.30 1 d P A 2
C15A C 1.607(4) 0.246(3) 0.119(2) 0.048(11) Uiso 0.30 1 d P C 2
H15C H 1.6690 0.2362 0.1465 0.057 Uiso 0.30 1 calc PR C 2
H15D H 1.6298 0.2111 0.0858 0.057 Uiso 0.30 1 calc PR C 2
C16A C 1.484(4) 0.211(3) 0.140(2) 0.050(11) Uiso 0.30 1 d P C 2
H16C H 1.4512 0.2576 0.1655 0.060 Uiso 0.30 1 calc PR C 2
H16D H 1.4898 0.1452 0.1565 0.060 Uiso 0.30 1 calc PR C 2
C21A C 1.009(3) 0.127(2) -0.0008(16) 0.050(8) Uiso 0.443(17) 1 d P A 2
H21A H 1.0562 0.1338 -0.0318 0.060 Uiso 0.443(17) 1 calc PR A 2
C22A C 0.886(3) 0.116(2) -0.0004(14) 0.030(8) Uiso 0.443(17) 1 d P A 2
C24 C 1.057(3) 0.132(2) -0.0148(12) 0.058(7) Uiso 0.557(17) 1 d P A 1
H1X H 1.1211 0.1395 -0.0386 0.070 Uiso 0.557(17) 1 calc PR A 1
C19A C 1.051(3) 0.125(3) 0.0534(17) 0.048(10) Uiso 0.443(17) 1 d P A 2
C23 C 0.951(2) 0.1293(18) -0.0342(13) 0.061(7) Uiso 0.557(17) 1 d P A 1
H5X H 0.9493 0.1347 -0.0721 0.073 Uiso 0.557(17) 1 calc PR A 1
O17A O 0.804(4) 0.610(3) 0.005(2) 0.120(16) Uiso 0.30 1 d P A 2
O16 O 1.1098(12) 0.6497(10) -0.1122(6) 0.066(4) Uiso 0.70 1 d P B 1
N1A N 0.855(3) 0.124(2) -0.0642(14) 0.069(9) Uiso 0.443(17) 1 d P 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'
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'
N N 0.0061 0.0033 '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 Cl3 178.3(2) . . ?
Cl1 Au1 Cl4 88.3(2) . . ?
Cl3 Au1 Cl4 90.07(18) . . ?
Cl1 Au1 Cl2 91.5(3) . . ?
Cl3 Au1 Cl2 90.1(2) . . ?
Cl4 Au1 Cl2 178.69(18) . . ?
C19 O1 C18 103.0(19) . . ?
O15A N1 O14 141(3) . . ?
O15A N1 C22 125(3) . . ?
O14 N1 C22 94(2) . . ?
C2 C1 O10 108.5(19) . . ?
C17 O2 C16 105.1(13) . . ?
C17 O2 C16A 129(2) . . ?
C16 O2 C16A 35.6(16) . . ?
O16 N2 O17 130(2) . . ?
O16 N2 C27 116.9(19) . . ?
O17 N2 C27 113.0(16) . . ?
C1 C2 O9 112.7(17) . . ?
C14 O3 C15A 125(2) . . ?
C14 O3 C15 104.4(12) . . ?
C15A O3 C15 35.9(17) . . ?
O9 C3 C4 111.7(18) . . ?
C13 O4 C12 113.9(10) . . ?
O8 C4 C3 112.2(17) . . ?
C10 O5 C11 116.3(11) . . ?
O8 C5 C6 118(2) . . ?
C9 O6 C8 115.6(11) . . ?
O7 C6 C5 110.2(16) . . ?
C7 O7 C6 113.8(13) . . ?
O7 C7 C8 109.8(11) . . ?
C5 O8 C4 114.7(17) . . ?
O6 C8 C7 108.6(12) . . ?
C3 O9 C2 116.3(18) . . ?
O6 C9 C25 126.3(14) . . ?
O6 C9 C10 114.5(13) . . ?
C25 C9 C10 119.2(16) . . ?
C20 O10 C1 116.7(16) . . ?
O5 C10 C28 124.0(13) . . ?
O5 C10 C9 116.7(14) . . ?
C28 C10 C9 119.3(14) . . ?
O5 C11 C12 108.4(11) . . ?
O4 C12 C11 106.9(11) . . ?
O4 C13 C14 110.0(11) . . ?
O3 C14 C13 108.5(12) . . ?
N1 O14 N1A 90(2) . . ?
N1 O14 C22 49.9(16) . . ?
N1A O14 C22 40.1(17) . . ?
C16 C15 O3 104.0(18) . . ?
O2 C16 C15 109.3(18) . . ?
O2 C17 C18 107.9(12) . . ?
O1 C18 C17 107.9(15) . . ?
C24 C19 O1 134(3) . . ?
C24 C19 C20 126(3) . . ?
O1 C19 C20 101(2) . . ?
C20 C24A C23A 111.9(16) . . ?
C22A C23A C24A 97(2) . . ?
C19A C20 O10 116(3) . . ?
C19A C20 C24A 140(3) . . ?
O10 C20 C24A 104(2) . . ?
C19A C20 C21 106(3) . . ?
O10 C20 C21 137.9(19) . . ?
C24A C20 C21 33.9(14) . . ?
C19A C20 C19 5(3) . . ?
O10 C20 C19 120.1(18) . . ?
C24A C20 C19 136(2) . . ?
C21 C20 C19 102.0(19) . . ?
C20 C21 C22 127(2) . . ?
C23 C22 N1 146(4) . . ?
C23 C22 C21 109(3) . . ?
N1 C22 C21 105(3) . . ?
C23 C22 O14 110(3) . . ?
N1 C22 O14 36.1(13) . . ?
C21 C22 O14 141(3) . . ?
C26 C25 C9 122.7(17) . . ?
C25 C26 N2A 128.3(18) . . ?
C25 C26 C27 118.1(15) . . ?
N2A C26 C27 113.7(17) . . ?
C28 C27 C26 120.8(16) . . ?
C28 C27 N2 120.4(15) . . ?
C26 C27 N2 118.8(15) . . ?
C27 C28 C10 120.0(15) . . ?
O17A N2A O16A 128(4) . . ?
O17A N2A C26 113(4) . . ?
O16A N2A C26 118(2) . . ?
O3 C15A C16A 103(3) . . ?
C15A C16A O2 102(3) . . ?
C22A C21A C19A 108(3) . . ?
C23A C22A C21A 150(4) . . ?
C23A C22A N1A 109(3) . . ?
C21A C22A N1A 101(3) . . ?
C19 C24 C23 122(3) . . ?
C20 C19A C21A 112(3) . . ?
C22 C23 C24 135(4) . . ?
O15 N1A O14 126(3) . . ?
O15 N1A C22A 125(3) . . ?
O14 N1A C22A 109(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
Au1 Cl1 2.234(8) . ?
Au1 Cl3 2.241(6) . ?
Au1 Cl4 2.252(4) . ?
Au1 Cl2 2.261(4) . ?
O1 C19 1.34(3) . ?
O1 C18 1.46(2) . ?
N1 O15A 0.99(3) . ?
N1 O14 1.13(2) . ?
N1 C22 1.46(4) . ?
C1 C2 1.41(3) . ?
C1 O10 1.48(2) . ?
O2 C17 1.423(19) . ?
O2 C16 1.46(2) . ?
O2 C16A 1.60(5) . ?
N2 O16 0.956(17) . ?
N2 O17 1.24(2) . ?
N2 C27 1.47(2) . ?
C2 O9 1.44(3) . ?
O3 C14 1.374(18) . ?
O3 C15A 1.44(4) . ?
O3 C15 1.56(2) . ?
C3 O9 1.36(2) . ?
C3 C4 1.49(3) . ?
O4 C13 1.415(15) . ?
O4 C12 1.433(15) . ?
C4 O8 1.376(19) . ?
O5 C10 1.376(16) . ?
O5 C11 1.399(14) . ?
C5 O8 1.38(2) . ?
C5 C6 1.49(3) . ?
O6 C9 1.368(18) . ?
O6 C8 1.457(15) . ?
C6 O7 1.41(2) . ?
O7 C7 1.410(18) . ?
C7 C8 1.51(2) . ?
C9 C25 1.38(2) . ?
C9 C10 1.42(2) . ?
O10 C20 1.33(2) . ?
C10 C28 1.40(2) . ?
C11 C12 1.523(18) . ?
C13 C14 1.481(18) . ?
O14 N1A 1.35(3) . ?
O14 C22 1.91(5) . ?
C15 C16 1.46(3) . ?
C17 C18 1.46(2) . ?
C19 C24 1.30(4) . ?
C19 C20 1.62(4) . ?
O16A N2A 1.03(3) . ?
C24A C20 1.35(3) . ?
C24A C23A 1.6599 . ?
C23A C22A 1.11(4) . ?
C20 C19A 1.10(4) . ?
C20 C21 1.56(3) . ?
C21 C22 1.59(5) . ?
C22 C23 1.24(4) . ?
C25 C26 1.36(2) . ?
C26 N2A 1.37(3) . ?
C26 C27 1.43(2) . ?
C27 C28 1.37(2) . ?
O15 N1A 1.22(3) . ?
N2A O17A 0.97(5) . ?
C15A C16A 1.58(6) . ?
C21A C22A 1.41(5) . ?
C21A C19A 1.43(5) . ?
C22A N1A 1.63(5) . ?
C24 C23 1.30(4) . ?
