#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/35/4123570.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_4123570
loop_
_publ_author_name
'Park, Yu Jin'
'Ryu, Ji Yeon'
'Begum, Halima'
'Lee, Min Hyung'
'Stang, Peter J.'
'Lee, Junseong'
_publ_section_title
;
 Selective Formation of Heterometallic Ru-Ag Supramolecules via
 Stoichiometric Control of Multiple Different Tectons.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5863
_journal_page_last               5866
_journal_paper_doi               10.1021/jacs.5b01253
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C27.75 H32 Cl3 N4 O1.75 Ru2'
_chemical_formula_weight         758.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.746(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6592(9)
_cell_length_b                   17.1136(12)
_cell_length_c                   27.604(2)
_cell_measurement_reflns_used    4469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.23
_cell_volume                     5910.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15583
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.8572
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0394
_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)+(0.0237P)²+29.5959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                4032
_reflns_number_total             5145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01253_si_002.cif
_cod_data_source_block           yj07-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123569--4123570.cif.
;
_cod_original_cell_volume        5910.7(8)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4123570
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'
'-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
Ru1 Ru 0.69229(3) 0.17470(2) 0.407825(13) 0.01950(11) Uani 1 1 d . . .
Ru2 Ru 0.76019(3) -0.04029(2) 0.453598(13) 0.01999(11) Uani 1 1 d . . .
Cl1 Cl 0.54533(10) 0.18316(7) 0.45359(4) 0.0257(3) Uani 1 1 d . . .
Cl2 Cl 0.88072(10) -0.02073(7) 0.39510(4) 0.0281(3) Uani 1 1 d . . .
Cl3 Cl 0.78489(10) 0.09666(7) 0.47407(4) 0.0247(3) Uani 1 1 d . . .
N1 N 0.5775(3) -0.0533(2) 0.37017(13) 0.0200(9) Uani 1 1 d . A .
N2 N 0.6420(3) -0.0031(2) 0.39713(13) 0.0176(8) Uani 1 1 d . . .
N3 N 0.6205(3) 0.0693(2) 0.38103(13) 0.0207(9) Uani 1 1 d . . .
N4 N 0.5399(3) 0.0671(2) 0.34378(13) 0.0210(9) Uani 1 1 d . A .
C1 C 0.6382(4) 0.2761(3) 0.36232(17) 0.0229(11) Uani 1 1 d . . .
C2 C 0.6841(4) 0.2208(3) 0.33449(16) 0.0218(11) Uani 1 1 d . . .
H2 H 0.6373 0.1939 0.3071 0.026 Uiso 1 1 calc R . .
C3 C 0.7892(4) 0.1923(3) 0.34921(18) 0.0253(11) Uani 1 1 d . . .
H3 H 0.8141 0.1457 0.3322 0.030 Uiso 1 1 calc R . .
C4 C 0.8498(4) 0.2182(3) 0.39358(19) 0.0302(13) Uani 1 1 d . . .
C5 C 0.8025(4) 0.2729(3) 0.42267(19) 0.0309(13) Uani 1 1 d . . .
H5 H 0.8374 0.2826 0.4571 0.037 Uiso 1 1 calc R . .
C6 C 0.6997(4) 0.3013(3) 0.40760(17) 0.0249(11) Uani 1 1 d . . .
H6 H 0.6633 0.3311 0.4315 0.030 Uiso 1 1 calc R . .
C7 C 0.5295(4) 0.3121(3) 0.34652(18) 0.0271(12) Uani 1 1 d . . .
H7 H 0.5006 0.3284 0.3767 0.032 Uiso 1 1 calc R . .
C8 C 0.4499(4) 0.2562(3) 0.31831(19) 0.0316(13) Uani 1 1 d . . .
H8A H 0.4743 0.2418 0.2875 0.047 Uiso 1 1 calc R . .
H8B H 0.3799 0.2816 0.3112 0.047 Uiso 1 1 calc R . .
H8C H 0.4441 0.2092 0.3380 0.047 Uiso 1 1 calc R . .
C9 C 0.5461(4) 0.3858(3) 0.31727(19) 0.0340(13) Uani 1 1 d . . .
H9A H 0.5951 0.4212 0.3376 0.051 Uiso 1 1 calc R . .
H9B H 0.4772 0.4120 0.3076 0.051 Uiso 1 1 calc R . .
H9C H 0.5765 0.3715 0.2879 0.051 Uiso 1 1 calc R . .
C10 C 0.9590(4) 0.1868(4) 0.4102(2) 0.0434(15) Uani 1 1 d . . .
H10A H 0.9604 0.1309 0.4026 0.065 Uiso 1 1 calc R . .
H10B H 0.9779 0.1945 0.4456 0.065 Uiso 1 1 calc R . .
H10C H 1.0105 0.2144 0.3932 0.065 Uiso 1 1 calc R . .
C11 C 0.7484(4) -0.0630(3) 0.53119(16) 0.0246(11) Uani 1 1 d . . .
C12 C 0.8504(4) -0.0851(3) 0.52126(17) 0.0280(12) Uani 1 1 d . . .
H12 H 0.9144 -0.0554 0.5372 0.034 Uiso 1 1 calc R . .
C13 C 0.8614(4) -0.1360(3) 0.48268(17) 0.0282(12) Uani 1 1 d . . .
H13 H 0.9332 -0.1420 0.4722 0.034 Uiso 1 1 calc R . .
C14 C 0.7691(4) -0.1677(3) 0.45229(18) 0.0278(12) Uani 1 1 d . . .
C15 C 0.6685(4) -0.1448(3) 0.46261(18) 0.0260(11) Uani 1 1 d . . .
H15 H 0.6044 -0.1561 0.4377 0.031 Uiso 1 1 calc R . .
C16 C 0.6564(4) -0.0940(3) 0.50165(17) 0.0255(12) Uani 1 1 d . . .
H16 H 0.5848 -0.0706 0.5035 0.031 Uiso 1 1 calc R . .
C17 C 0.7372(4) -0.0090(3) 0.57312(17) 0.0270(12) Uani 1 1 d . . .
H17 H 0.7953 0.0309 0.5751 0.032 Uiso 1 1 calc R . .
C20 C 0.7788(5) -0.2201(3) 0.40948(19) 0.0372(14) Uani 1 1 d . . .
H20A H 0.7776 -0.2749 0.4198 0.056 Uiso 1 1 calc R . .
H20B H 0.8463 -0.2093 0.3974 0.056 Uiso 1 1 calc R . .
H20C H 0.7190 -0.2104 0.3832 0.056 Uiso 1 1 calc R . .
C21 C 0.4316(4) -0.0380(3) 0.29974(16) 0.0229(11) Uani 1 1 d . A .
C22 C 0.4139(4) -0.1184(3) 0.29440(18) 0.0281(12) Uani 1 1 d . . .
C23 C 0.3383(4) -0.1465(3) 0.25722(19) 0.0342(13) Uani 1 1 d . A .
H23 H 0.3263 -0.2012 0.2537 0.041 Uiso 1 1 calc R . .
C24 C 0.2799(4) -0.0947(3) 0.22489(18) 0.0327(13) Uani 1 1 d . . .
H24 H 0.2286 -0.1142 0.1990 0.039 Uiso 1 1 calc R A .
C25 C 0.2953(4) -0.0163(3) 0.23002(18) 0.0291(12) Uani 1 1 d . A .
H25 H 0.2541 0.0184 0.2079 0.035 Uiso 1 1 calc R . .
C26 C 0.3711(4) 0.0137(3) 0.26749(17) 0.0260(12) Uani 1 1 d . . .
C27 C 0.5155(4) -0.0083(3) 0.33792(16) 0.0205(11) Uani 1 1 d . . .
O1 O 0.3813(4) 0.0912(3) 0.26971(16) 0.0261(14) Uani 0.742(7) 1 d P A 1
H1 H 0.4367 0.1029 0.2891 0.039 Uiso 0.742(7) 1 calc PR A 1
O1A O 0.4674(11) -0.1685(7) 0.3219(5) 0.030(4) Uani 0.258(7) 1 d P A 2
H1A H 0.4974 -0.1465 0.3476 0.045 Uiso 0.258(7) 1 calc PR A 2
O2 O 0.0638(15) 0.1043(14) 0.2596(7) 0.137(6) Uani 0.50 1 d P . 3
C31 C 0.1611(9) 0.1497(6) 0.2636(4) 0.035(3) Uani 0.50 1 d P B 3
O3 O 0.0000 0.1495(19) 0.2500 0.177(16) Uani 0.50 2 d SP . 4
C31A C 0.025(4) 0.092(3) 0.208(3) 0.20(4) Uani 0.25 1 d P C 4
C18 C 0.6313(4) 0.0337(3) 0.56812(19) 0.0350(13) Uani 1 1 d . . .
H18A H 0.6204 0.0631 0.5373 0.053 Uiso 1 1 calc R . .
H18B H 0.6318 0.0699 0.5957 0.053 Uiso 1 1 calc R . .
H18C H 0.5733 -0.0042 0.5682 0.053 Uiso 1 1 calc R . .
C19 C 0.7553(5) -0.0575(3) 0.62081(18) 0.0394(14) Uani 1 1 d . . .
H19A H 0.6970 -0.0952 0.6205 0.059 Uiso 1 1 calc R . .
H19B H 0.7569 -0.0225 0.6490 0.059 Uiso 1 1 calc R . .
H19C H 0.8234 -0.0854 0.6232 0.059 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'
Ru Ru -1.2594 0.8363 '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
N3 Ru1 C2 91.57(16) . .
N3 Ru1 C6 150.76(17) . .
C2 Ru1 C6 68.17(18) . .
N3 Ru1 C5 162.95(18) . .
C2 Ru1 C5 80.37(18) . .
C6 Ru1 C5 37.32(18) . .
N3 Ru1 C1 113.41(16) . .
C2 Ru1 C1 37.51(17) . .
C6 Ru1 C1 38.43(17) . .
C5 Ru1 C1 68.46(18) . .
N3 Ru1 C3 96.79(17) . .
C2 Ru1 C3 37.99(17) . .
C6 Ru1 C3 80.31(19) . .
C5 Ru1 C3 67.66(19) . .
C1 Ru1 C3 68.26(18) . .
N3 Ru1 C4 125.25(18) . .
C2 Ru1 C4 68.15(18) . .
C6 Ru1 C4 67.9(2) . .
C5 Ru1 C4 37.73(19) . .
C1 Ru1 C4 81.01(18) . .
C3 Ru1 C4 37.37(18) . .
N3 Ru1 Cl1 84.79(11) . .
C2 Ru1 Cl1 122.61(13) . .
C6 Ru1 Cl1 88.78(14) . .
C5 Ru1 Cl1 112.22(15) . .
C1 Ru1 Cl1 93.10(13) . .
C3 Ru1 Cl1 160.39(13) . .
C4 Ru1 Cl1 149.33(15) . .
N3 Ru1 Cl3 85.76(10) . .
C2 Ru1 Cl3 149.19(13) . .
C6 Ru1 Cl3 122.52(13) . .
C5 Ru1 Cl3 93.48(13) . .
C1 Ru1 Cl3 160.82(13) . .
C3 Ru1 Cl3 111.84(13) . .
C4 Ru1 Cl3 88.50(13) . .
Cl1 Ru1 Cl3 87.76(4) . .
N2 Ru2 C13 145.72(17) . .
N2 Ru2 C15 90.11(17) . .
C13 Ru2 C15 68.21(19) . .
N2 Ru2 C12 166.17(17) . .
C13 Ru2 C12 37.68(18) . .
C15 Ru2 C12 80.26(19) . .
N2 Ru2 C14 108.96(17) . .
C13 Ru2 C14 38.65(19) . .
C15 Ru2 C14 37.60(18) . .
C12 Ru2 C14 68.93(19) . .
N2 Ru2 C11 129.21(16) . .
C13 Ru2 C11 68.22(18) . .
C15 Ru2 C11 68.07(18) . .
C12 Ru2 C11 37.61(18) . .
C14 Ru2 C11 81.46(18) . .
N2 Ru2 C16 98.71(16) . .
C13 Ru2 C16 80.45(19) . .
C15 Ru2 C16 37.65(18) . .
C12 Ru2 C16 67.63(19) . .
C14 Ru2 C16 68.32(18) . .
C11 Ru2 C16 37.56(18) . .
N2 Ru2 Cl2 84.96(10) . .
C13 Ru2 Cl2 87.36(14) . .
C15 Ru2 Cl2 126.63(13) . .
C12 Ru2 Cl2 108.75(14) . .
C14 Ru2 Cl2 95.05(13) . .
C11 Ru2 Cl2 145.06(13) . .
C16 Ru2 Cl2 163.30(13) . .
N2 Ru2 Cl3 86.08(11) . .
C13 Ru2 Cl3 126.85(15) . .
C15 Ru2 Cl3 145.60(14) . .
C12 Ru2 Cl3 96.22(14) . .
C14 Ru2 Cl3 164.92(14) . .
C11 Ru2 Cl3 88.23(13) . .
C16 Ru2 Cl3 109.34(13) . .
Cl2 Ru2 Cl3 87.10(4) . .
Ru1 Cl3 Ru2 109.13(5) . .
N2 N1 C27 104.4(4) . .
N3 N2 N1 109.7(3) . .
N3 N2 Ru2 128.3(3) . .
N1 N2 Ru2 122.0(3) . .
N2 N3 N4 109.0(4) . .
N2 N3 Ru1 128.8(3) . .
N4 N3 Ru1 122.3(3) . .
C27 N4 N3 104.9(4) . .
C2 C1 C6 117.7(4) . .
C2 C1 C7 123.6(4) . .
C6 C1 C7 118.6(4) . .
C2 C1 Ru1 70.1(3) . .
C6 C1 Ru1 69.9(3) . .
C7 C1 Ru1 132.9(3) . .
C1 C2 C3 121.7(4) . .
C1 C2 Ru1 72.4(3) . .
C3 C2 Ru1 72.3(3) . .
C4 C3 C2 120.1(5) . .
C4 C3 Ru1 72.2(3) . .
C2 C3 Ru1 69.7(3) . .
C3 C4 C5 118.4(5) . .
C3 C4 C10 120.6(5) . .
C5 C4 C10 120.9(5) . .
C3 C4 Ru1 70.4(3) . .
C5 C4 Ru1 69.8(3) . .
C10 C4 Ru1 129.9(4) . .
C6 C5 C4 121.0(5) . .
C6 C5 Ru1 70.7(3) . .
C4 C5 Ru1 72.5(3) . .
C5 C6 C1 121.0(5) . .
C5 C6 Ru1 72.0(3) . .
C1 C6 Ru1 71.6(3) . .
C1 C7 C8 113.4(4) . .
C1 C7 C9 107.2(4) . .
C8 C7 C9 112.5(4) . .
C12 C11 C16 118.9(4) . .
C12 C11 C17 120.6(5) . .
C16 C11 C17 120.5(4) . .
C12 C11 Ru2 70.1(3) . .
C16 C11 Ru2 71.2(3) . .
C17 C11 Ru2 131.9(3) . .
C13 C12 C11 121.0(5) . .
C13 C12 Ru2 70.5(3) . .
C11 C12 Ru2 72.3(3) . .
C12 C13 C14 120.9(5) . .
C12 C13 Ru2 71.8(3) . .
C14 C13 Ru2 71.7(3) . .
C15 C14 C13 117.3(5) . .
C15 C14 C20 120.8(5) . .
C13 C14 C20 121.9(5) . .
C15 C14 Ru2 70.5(3) . .
C13 C14 Ru2 69.6(3) . .
C20 C14 Ru2 128.2(3) . .
C14 C15 C16 122.3(5) . .
C14 C15 Ru2 71.9(3) . .
C16 C15 Ru2 72.6(3) . .
C15 C16 C11 119.6(5) . .
C15 C16 Ru2 69.7(3) . .
C11 C16 Ru2 71.2(3) . .
C11 C17 C18 114.3(4) . .
C11 C17 C19 107.9(4) . .
C18 C17 C19 110.6(4) . .
C26 C21 C22 119.5(4) . .
C26 C21 C27 120.3(4) . .
C22 C21 C27 120.1(4) . .
O1A C22 C23 117.1(7) . .
O1A C22 C21 122.6(7) . .
C23 C22 C21 120.2(5) . .
C22 C23 C24 119.8(5) . .
C25 C24 C23 120.6(5) . .
C24 C25 C26 120.8(5) . .
O1 C26 C21 124.1(5) . .
O1 C26 C25 116.8(5) . .
C21 C26 C25 119.1(5) . .
N4 C27 N1 112.1(4) . .
N4 C27 C21 123.5(4) . .
N1 C27 C21 124.4(4) . .
C31 O2 O2 145.0(11) . 2
C31A O3 C31A 104(6) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 2.103(4) .
Ru1 C2 2.161(4) .
Ru1 C6 2.168(5) .
Ru1 C5 2.183(5) .
Ru1 C1 2.190(5) .
Ru1 C3 2.195(5) .
Ru1 C4 2.219(5) .
Ru1 Cl1 2.4068(12) .
Ru1 Cl3 2.4187(12) .
Ru2 N2 2.089(4) .
Ru2 C13 2.157(5) .
Ru2 C15 2.167(5) .
Ru2 C12 2.175(5) .
Ru2 C14 2.185(5) .
Ru2 C11 2.204(4) .
Ru2 C16 2.205(5) .
Ru2 Cl2 2.4077(13) .
Ru2 Cl3 2.4199(13) .
N1 N2 1.332(5) .
N1 C27 1.337(6) .
N2 N3 1.331(5) .
N3 N4 1.335(5) .
N4 C27 1.331(6) .
C1 C2 1.399(6) .
C1 C6 1.435(7) .
C1 C7 1.510(7) .
C2 C3 1.418(6) .
C3 C4 1.414(7) .
C4 C5 1.424(7) .
C4 C10 1.488(7) .
C5 C6 1.392(7) .
C7 C8 1.515(7) .
C7 C9 1.530(7) .
C11 C12 1.412(7) .
C11 C16 1.419(7) .
C11 C17 1.504(6) .
C12 C13 1.399(7) .
C13 C14 1.437(7) .
C14 C15 1.403(7) .
C14 C20 1.503(7) .
C15 C16 1.411(7) .
C17 C18 1.514(7) .
C17 C19 1.543(7) .
C21 C26 1.397(7) .
C21 C22 1.399(7) .
C21 C27 1.469(6) .
C22 O1A 1.270(13) .
C22 C23 1.379(7) .
C23 C24 1.390(7) .
C24 C25 1.360(7) .
C25 C26 1.397(7) .
C26 O1 1.333(6) .
O2 C31 1.45(2) .
O2 O2 1.62(4) 2
O3 C31A 1.58(6) 2
O3 C31A 1.59(6) .
