#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:44:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180194 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/90/7109046.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_7109046
loop_
_publ_author_name
'Philip C. Andrews'
'Victoria L. Blair'
'Richard L. Ferrero'
'Peter C. Junk'
'Ish Kumar'
_publ_section_title
;
 Making Bispirin: synthesis, structure and activity against Helicobacter
 pylori of bismuth(III) acetylsalicylate
;
_journal_name_full               Chem.Commun.
_journal_page_first              2870
_journal_paper_doi               10.1039/c3cc40645h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C36 H28 Bi K O16'
_chemical_formula_sum            'C36 H28 Bi K O16'
_chemical_formula_weight         964.66
_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                106.16(3)
_cell_angle_beta                 104.71(3)
_cell_angle_gamma                103.86(3)
_cell_formula_units_Z            2
_cell_length_a                   11.243(2)
_cell_length_b                   11.341(2)
_cell_length_c                   16.047(3)
_cell_measurement_reflns_used    28417
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      1.41
_cell_volume                     1791.7(9)
_computing_cell_refinement       'XDS (Kabasch, 1993)'
_computing_data_collection       'Blue Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabasch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'ADSC Quantum 210r CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'MX1 beamline, Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.112
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.8216
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0231(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²+3.5081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                8395
_reflns_number_total             8732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40645h.txt
_cod_data_source_block           vbmerge
_cod_original_cell_volume        1791.8(9)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7109046
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
Bi1 Bi 0.653889(9) 0.567624(10) 0.631182(7) 0.01637(5) Uani 1 1 d .
K1 K 0.52325(7) 0.84966(7) 0.57587(5) 0.02504(13) Uani 1 1 d .
O1 O 0.5709(2) 0.3245(2) 0.60705(17) 0.0287(5) Uani 1 1 d .
O2 O 0.7614(2) 0.4610(2) 0.70982(16) 0.0233(4) Uani 1 1 d .
O3 O 0.4459(3) 0.1818(2) 0.69463(17) 0.0294(5) Uani 1 1 d .
O4 O 0.4117(3) 0.0420(2) 0.55327(17) 0.0309(5) Uani 1 1 d .
O5 O 0.5650(2) 0.7499(2) 0.71170(16) 0.0250(4) Uani 1 1 d .
O6 O 0.6125(2) 0.6050(2) 0.77084(15) 0.0234(4) Uani 1 1 d .
O7 O 0.6308(2) 0.6628(2) 0.95136(16) 0.0259(5) Uani 1 1 d .
O8 O 0.4754(3) 0.4637(3) 0.88894(19) 0.0355(6) Uani 1 1 d .
O9 O 0.7765(2) 0.4982(3) 0.53566(17) 0.0306(5) Uani 1 1 d .
O10 O 0.6101(2) 0.5249(3) 0.44389(16) 0.0307(5) Uani 1 1 d .
O11 O 0.9123(2) 0.3653(2) 0.44805(16) 0.0241(4) Uani 1 1 d .
O12 O 0.7163(2) 0.2143(3) 0.40960(19) 0.0332(5) Uani 1 1 d .
O13 O 0.8456(2) 0.7256(2) 0.71801(15) 0.0218(4) Uani 1 1 d .
O14 O 0.7586(2) 0.8088(2) 0.61760(16) 0.0250(5) Uani 1 1 d .
O15 O 1.0516(2) 0.8843(2) 0.86856(16) 0.0255(5) Uani 1 1 d .
O16 O 0.8794(3) 0.9231(3) 0.90438(18) 0.0326(5) Uani 1 1 d .
C1 C 0.6693(3) 0.3507(3) 0.6762(2) 0.0239(6) Uani 1 1 d .
C2 C 0.6794(3) 0.2558(3) 0.7241(2) 0.0253(6) Uani 1 1 d .
C3 C 0.8023(4) 0.2523(4) 0.7689(2) 0.0315(7) Uani 1 1 d .
H3 H 0.8786 0.3103 0.7686 0.038 Uiso 1 1 calc R
C4 C 0.8137(4) 0.1646(4) 0.8138(3) 0.0353(8) Uani 1 1 d .
H4 H 0.8975 0.1624 0.8434 0.042 Uiso 1 1 calc R
C5 C 0.7033(4) 0.0805(4) 0.8154(3) 0.0375(8) Uani 1 1 d .
H5 H 0.7112 0.0193 0.8447 0.045 Uiso 1 1 calc R
C6 C 0.5811(4) 0.0855(3) 0.7743(2) 0.0336(8) Uani 1 1 d .
H6 H 0.5056 0.0304 0.7776 0.040 Uiso 1 1 calc R
C7 C 0.5698(4) 0.1717(3) 0.7282(2) 0.0276(7) Uani 1 1 d .
C8 C 0.3759(4) 0.1148(3) 0.6037(2) 0.0274(7) Uani 1 1 d .
C9 C 0.2525(4) 0.1444(4) 0.5762(3) 0.0367(8) Uani 1 1 d .
H9A H 0.2576 0.1941 0.5353 0.055 Uiso 1 1 calc R
H9B H 0.2402 0.1958 0.6315 0.055 Uiso 1 1 calc R
H9C H 0.1788 0.0628 0.5437 0.055 Uiso 1 1 calc R
C10 C 0.5665(3) 0.6979(3) 0.7717(2) 0.0202(5) Uani 1 1 d .
C11 C 0.5100(3) 0.7441(3) 0.8444(2) 0.0220(6) Uani 1 1 d .
C12 C 0.4217(3) 0.8093(3) 0.8269(2) 0.0246(6) Uani 1 1 d .
H12 H 0.4012 0.8250 0.7706 0.030 Uiso 1 1 calc R
C13 C 0.3632(3) 0.8519(3) 0.8905(3) 0.0305(7) Uani 1 1 d .
H13 H 0.3016 0.8946 0.8772 0.037 Uiso 1 1 calc R
C14 C 0.3950(4) 0.8317(4) 0.9738(3) 0.0336(8) Uani 1 1 d .
H14 H 0.3562 0.8621 1.0178 0.040 Uiso 1 1 calc R
C15 C 0.4827(3) 0.7678(4) 0.9926(2) 0.0304(7) Uani 1 1 d .
H15 H 0.5049 0.7547 1.0498 0.036 Uiso 1 1 calc R
C16 C 0.5385(3) 0.7227(3) 0.9277(2) 0.0234(6) Uani 1 1 d .
C17 C 0.5881(3) 0.5299(3) 0.9240(2) 0.0283(7) Uani 1 1 d .
C18 C 0.7019(4) 0.4826(4) 0.9443(3) 0.0387(8) Uani 1 1 d .
H18A H 0.6707 0.3910 0.9380 0.058 Uiso 1 1 calc R
H18B H 0.7617 0.5349 1.0075 0.058 Uiso 1 1 calc R
H18C H 0.7477 0.4909 0.9007 0.058 Uiso 1 1 calc R
C19 C 0.7133(3) 0.4986(3) 0.4580(2) 0.0214(6) Uani 1 1 d .
C20 C 0.7699(3) 0.4747(3) 0.3814(2) 0.0205(6) Uani 1 1 d .
C21 C 0.7295(3) 0.5188(3) 0.3099(2) 0.0228(6) Uani 1 1 d .
H21 H 0.6638 0.5583 0.3086 0.027 Uiso 1 1 calc R
C22 C 0.7837(3) 0.5062(3) 0.2403(2) 0.0268(6) Uani 1 1 d .
H22 H 0.7557 0.5379 0.1925 0.032 Uiso 1 1 calc R
C23 C 0.8785(3) 0.4474(4) 0.2408(2) 0.0294(7) Uani 1 1 d .
H23 H 0.9166 0.4400 0.1939 0.035 Uiso 1 1 calc R
C24 C 0.9179(3) 0.3989(3) 0.3103(2) 0.0264(6) Uani 1 1 d .
H24 H 0.9816 0.3570 0.3103 0.032 Uiso 1 1 calc R
C25 C 0.8639(3) 0.4123(3) 0.3791(2) 0.0220(6) Uani 1 1 d .
C26 C 0.8276(3) 0.2716(3) 0.4610(2) 0.0267(6) Uani 1 1 d .
C27 C 0.8911(4) 0.2494(4) 0.5465(3) 0.0375(8) Uani 1 1 d .
H27A H 0.8311 0.1752 0.5514 0.056 Uiso 1 1 calc R
H27B H 0.9127 0.3275 0.6007 0.056 Uiso 1 1 calc R
H27C H 0.9710 0.2310 0.5434 0.056 Uiso 1 1 calc R
C28 C 0.8471(3) 0.8183(3) 0.6864(2) 0.0207(6) Uani 1 1 d .
C29 C 0.9630(3) 0.9423(3) 0.7358(2) 0.0220(6) Uani 1 1 d .
C30 C 0.9777(3) 1.0344(3) 0.6937(2) 0.0270(6) Uani 1 1 d .
H30 H 0.9160 1.0167 0.6351 0.032 Uiso 1 1 calc R
C31 C 1.0810(4) 1.1518(3) 0.7357(3) 0.0308(7) Uani 1 1 d .
H31 H 1.0889 1.2138 0.7062 0.037 Uiso 1 1 calc R
C32 C 1.1728(3) 1.1778(3) 0.8210(3) 0.0322(7) Uani 1 1 d .
H32 H 1.2447 1.2568 0.8494 0.039 Uiso 1 1 calc R
C33 C 1.1588(3) 1.0877(3) 0.8645(2) 0.0290(7) Uani 1 1 d .
H33 H 1.2203 1.1059 0.9232 0.035 Uiso 1 1 calc R
C34 C 1.0553(3) 0.9715(3) 0.8223(2) 0.0236(6) Uani 1 1 d .
C35 C 0.9522(3) 0.8617(3) 0.9032(2) 0.0264(6) Uani 1 1 d .
C36 C 0.9499(4) 0.7491(4) 0.9344(3) 0.0321(7) Uani 1 1 d .
H36A H 0.9040 0.7522 0.9790 0.048 Uiso 1 1 calc R
H36B H 1.0395 0.7536 0.9637 0.048 Uiso 1 1 calc R
H36C H 0.9047 0.6675 0.8811 0.048 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.028 10.608 '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
O13 Bi1 O2 78.56(8) . .
O13 Bi1 O6 84.38(9) . .
O2 Bi1 O6 73.19(8) . .
O13 Bi1 O9 82.97(9) . .
O2 Bi1 O9 78.51(8) . .
O6 Bi1 O9 150.77(8) . .
O13 Bi1 O1 132.03(8) . .
O2 Bi1 O1 53.69(8) . .
O6 Bi1 O1 85.85(9) . .
O9 Bi1 O1 83.27(9) . .
O13 Bi1 O5 81.22(8) . .
O2 Bi1 O5 122.94(8) . .
O6 Bi1 O5 52.05(8) . .
O9 Bi1 O5 149.65(8) . .
O1 Bi1 O5 126.17(8) . .
O13 Bi1 O10 153.10(8) . 2_666
O2 Bi1 O10 119.92(9) . 2_666
O6 Bi1 O10 83.10(8) . 2_666
O9 Bi1 O10 118.14(9) . 2_666
O1 Bi1 O10 70.57(9) . 2_666
O5 Bi1 O10 72.30(8) . 2_666
O13 Bi1 O10 110.03(9) . .
O2 Bi1 O10 123.63(8) . .
O6 Bi1 O10 158.95(8) . .
O9 Bi1 O10 49.54(8) . .
O1 Bi1 O10 94.73(9) . .
O5 Bi1 O10 113.41(8) . .
O10 Bi1 O10 77.31(9) 2_666 .
O12 K1 O5 79.07(8) 2_666 .
O12 K1 O14 144.09(8) 2_666 .
O5 K1 O14 66.70(7) . .
O12 K1 O1 92.03(9) 2_666 2_666
O5 K1 O1 117.59(8) . 2_666
O14 K1 O1 94.30(8) . 2_666
O12 K1 O4 70.80(8) 2_666 1_565
O5 K1 O4 132.05(8) . 1_565
O14 K1 O4 141.80(8) . 1_565
O1 K1 O4 100.24(8) 2_666 1_565
O12 K1 O4 124.73(9) 2_666 2_666
O5 K1 O4 156.13(8) . 2_666
O14 K1 O4 89.61(8) . 2_666
O1 K1 O4 64.77(7) 2_666 2_666
O4 K1 O4 65.85(9) 1_565 2_666
O12 K1 C6 80.43(10) 2_666 1_565
O5 K1 C6 72.39(8) . 1_565
O14 K1 C6 98.49(10) . 1_565
O1 K1 C6 166.33(9) 2_666 1_565
O4 K1 C6 66.58(9) 1_565 1_565
O4 K1 C6 110.32(8) 2_666 1_565
O12 K1 C8 131.85(9) 2_666 2_666
O5 K1 C8 142.21(8) . 2_666
O14 K1 C8 77.44(8) . 2_666
O1 K1 C8 52.08(8) 2_666 2_666
O4 K1 C8 84.06(8) 1_565 2_666
O4 K1 C8 19.27(8) 2_666 2_666
C6 K1 C8 126.41(9) 1_565 2_666
O12 K1 K1 98.35(7) 2_666 2_676
O5 K1 K1 160.76(6) . 2_676
O14 K1 K1 117.54(6) . 2_676
O1 K1 K1 81.41(6) 2_666 2_676
O4 K1 K1 33.05(5) 1_565 2_676
O4 K1 K1 32.79(6) 2_666 2_676
C6 K1 K1 88.37(7) 1_565 2_676
C8 K1 K1 51.27(6) 2_666 2_676
C1 O1 Bi1 85.91(19) . .
C1 O1 K1 134.0(2) . 2_666
Bi1 O1 K1 116.08(9) . 2_666
C1 O2 Bi1 97.71(19) . .
C8 O3 C7 117.2(3) . .
C8 O4 K1 132.1(2) . 1_545
C8 O4 K1 109.5(2) . 2_666
K1 O4 K1 114.15(9) 1_545 2_666
C10 O5 Bi1 85.82(18) . .
C10 O5 K1 171.6(2) . .
Bi1 O5 K1 97.50(8) . .
C10 O6 Bi1 100.05(18) . .
C17 O7 C16 117.7(3) . .
C19 O9 Bi1 102.8(2) . .
C19 O10 Bi1 146.9(2) . 2_666
C19 O10 Bi1 84.89(18) . .
Bi1 O10 Bi1 102.69(9) 2_666 .
C26 O11 C25 118.1(2) . .
C26 O12 K1 137.3(2) . 2_666
C28 O13 Bi1 105.67(18) . .
C28 O14 K1 139.1(2) . .
C35 O15 C34 117.0(3) . .
O1 C1 O2 121.3(3) . .
O1 C1 C2 120.6(3) . .
O2 C1 C2 118.1(3) . .
C7 C2 C3 118.1(3) . .
C7 C2 C1 122.0(3) . .
C3 C2 C1 119.9(3) . .
C4 C3 C2 120.7(4) . .
C5 C4 C3 120.1(4) . .
C4 C5 C6 120.1(3) . .
C5 C6 C7 119.6(4) . .
C5 C6 K1 93.9(2) . 1_545
C7 C6 K1 90.2(2) . 1_545
C6 C7 C2 121.3(4) . .
C6 C7 O3 117.7(3) . .
C2 C7 O3 120.6(3) . .
O4 C8 O3 123.0(3) . .
O4 C8 C9 125.8(3) . .
O3 C8 C9 111.2(3) . .
O4 C8 K1 51.19(17) . 2_666
O3 C8 K1 125.2(2) . 2_666
C9 C8 K1 97.8(2) . 2_666
O5 C10 O6 121.8(3) . .
O5 C10 C11 119.0(3) . .
O6 C10 C11 119.2(3) . .
C12 C11 C16 118.3(3) . .
C12 C11 C10 118.0(3) . .
C16 C11 C10 123.7(3) . .
C13 C12 C11 120.9(3) . .
C12 C13 C14 119.7(3) . .
C15 C14 C13 120.3(3) . .
C14 C15 C16 119.7(3) . .
C15 C16 C11 121.1(3) . .
C15 C16 O7 117.7(3) . .
C11 C16 O7 121.1(3) . .
O8 C17 O7 123.6(3) . .
O8 C17 C18 126.3(4) . .
O7 C17 C18 110.1(3) . .
O10 C19 O9 122.6(3) . .
O10 C19 C20 118.6(3) . .
O9 C19 C20 118.6(3) . .
C21 C20 C25 117.8(3) . .
C21 C20 C19 118.6(3) . .
C25 C20 C19 123.6(3) . .
C20 C21 C22 121.2(3) . .
C23 C22 C21 120.0(3) . .
C22 C23 C24 119.9(3) . .
C25 C24 C23 119.6(3) . .
C24 C25 O11 116.0(3) . .
C24 C25 C20 121.5(3) . .
O11 C25 C20 122.5(3) . .
O12 C26 O11 123.8(3) . .
O12 C26 C27 125.5(3) . .
O11 C26 C27 110.6(3) . .
O14 C28 O13 122.7(3) . .
O14 C28 C29 119.8(3) . .
O13 C28 C29 117.4(3) . .
C30 C29 C34 117.9(3) . .
C30 C29 C28 118.1(3) . .
C34 C29 C28 124.0(3) . .
C31 C30 C29 121.4(3) . .
C30 C31 C32 119.7(3) . .
C33 C32 C31 119.7(3) . .
C34 C33 C32 120.1(3) . .
C33 C34 O15 116.5(3) . .
C33 C34 C29 121.2(3) . .
O15 C34 C29 122.3(3) . .
O16 C35 O15 123.2(3) . .
O16 C35 C36 127.6(3) . .
O15 C35 C36 109.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O13 2.243(2) .
Bi1 O2 2.300(2) .
Bi1 O6 2.348(2) .
Bi1 O9 2.407(3) .
Bi1 O1 2.572(3) .
Bi1 O5 2.664(2) .
Bi1 O10 2.711(3) 2_666
Bi1 O10 2.799(3) .
K1 O12 2.704(3) 2_666
K1 O5 2.713(2) .
K1 O14 2.744(3) .
K1 O1 2.798(3) 2_666
K1 O4 2.826(3) 1_565
K1 O4 2.845(3) 2_666
K1 C6 3.330(4) 1_565
K1 C8 3.441(3) 2_666
O1 C1 1.256(4) .
O1 K1 2.798(3) 2_666
O2 C1 1.284(4) .
O3 C8 1.356(4) .
O3 C7 1.405(4) .
O4 C8 1.205(4) .
O4 K1 2.826(3) 1_545
O4 K1 2.845(3) 2_666
O5 C10 1.260(4) .
O6 C10 1.278(4) .
O7 C17 1.369(4) .
O7 C16 1.401(4) .
O8 C17 1.197(4) .
O9 C19 1.271(4) .
O10 C19 1.248(4) .
O10 Bi1 2.711(3) 2_666
O11 C26 1.348(4) .
O11 C25 1.402(4) .
O12 C26 1.206(4) .
O12 K1 2.704(3) 2_666
O13 C28 1.287(4) .
O14 C28 1.242(4) .
O15 C35 1.372(4) .
O15 C34 1.392(4) .
O16 C35 1.194(4) .
C1 C2 1.496(4) .
C2 C7 1.395(5) .
C2 C3 1.402(5) .
C3 C4 1.392(5) .
C4 C5 1.383(6) .
C5 C6 1.387(6) .
C6 C7 1.390(5) .
C6 K1 3.330(4) 1_545
C8 C9 1.492(5) .
C8 K1 3.441(3) 2_666
C10 C11 1.496(4) .
C11 C12 1.392(5) .
C11 C16 1.396(4) .
C12 C13 1.388(5) .
C13 C14 1.390(6) .
C14 C15 1.379(6) .
C15 C16 1.388(5) .
C17 C18 1.498(6) .
C19 C20 1.511(4) .
C20 C21 1.391(4) .
C20 C25 1.407(4) .
C21 C22 1.392(5) .
C22 C23 1.385(5) .
C23 C24 1.396(5) .
C24 C25 1.379(4) .
C26 C27 1.495(5) .
C28 C29 1.510(4) .
C29 C30 1.394(4) .
C29 C34 1.400(4) .
C30 C31 1.392(5) .
C31 C32 1.392(5) .
C32 C33 1.390(5) .
C33 C34 1.384(4) .
C35 C36 1.494(5) .
