#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015823.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_7015823
loop_
_publ_author_name
'Arrowsmith, Rory L.'
'Waghorn, Philip A.'
'Jones, Michael W.'
'Bauman, Andreas'
'Brayshaw, Simon K.'
'Hu, Zhiyuan'
'Kociok-Köhn, Gabriele'
'Mindt, Thomas L.'
'Tyrrell, Rex M.'
'Botchway, Stanley W.'
'Dilworth, Jonathan R.'
'Pascu, Sofia I.'
_publ_section_title
;
 Fluorescent gallium and indium bis(thiosemicarbazonates) and their
 radiolabelled analogues: Synthesis, structures and cellular confocal
 fluorescence imaging investigations.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6238
_journal_page_last               6252
_journal_paper_doi               10.1039/c1dt10126a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C23 H24 Cl1 In1 N6 O1 S2'
_chemical_formula_sum            'C23 H24 Cl In N6 O S2'
_chemical_formula_weight         614.89
_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                 116.7250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.4924(5)
_cell_length_b                   7.61040(10)
_cell_length_c                   23.5627(4)
_cell_measurement_reflns_used    27196
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     5204.16(14)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
DENZO-SCALEPACK Z. Otwinowski and W. Minor, "
Processing of X-ray Diffraction Data Collected in Oscillation Mode ",
Methods in Enzymology, Volume 276: Macromolecular Crystallography,
part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
WinGX publication routines, Farrugia,
L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
SHELXL97 -Program for Crystal Structure Analysis (Release 97-2).
Sheldrick, G.M., Institüt für Anorganische Chemie der Universität,
Tammanstrasse 4, D-3400 Göttingen, Germany, 1998
;
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '215 1.6 degree images with ω 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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34588
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+5.5176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                4673
_reflns_number_total             5944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10126a.txt
_cod_data_source_block           Compound_6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23 H24 Cl1 In1 N6 O1 S2'
_cod_database_code               7015823
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
In In 0.834454(6) 0.22764(3) 0.202690(9) 0.02606(8) Uani 1 1 d . . .
Cl Cl 0.86479(3) -0.04217(10) 0.26049(4) 0.03819(18) Uani 1 1 d . . .
S1 S 0.90333(3) 0.41300(10) 0.22860(3) 0.03267(17) Uani 1 1 d . . .
S2 S 0.77424(2) 0.32492(10) 0.23239(3) 0.03103(17) Uani 1 1 d . . .
N1 N 0.95430(9) 0.4007(4) 0.16843(13) 0.0398(6) Uani 1 1 d D . .
H1 H 0.9702(11) 0.484(4) 0.1964(15) 0.052(11) Uiso 1 1 d D . .
N2 N 0.89073(9) 0.2289(3) 0.11981(12) 0.0330(6) Uani 1 1 d . . .
N3 N 0.85027(8) 0.1814(3) 0.11992(11) 0.0276(5) Uani 1 1 d . . .
N4 N 0.76844(8) 0.1352(3) 0.11959(11) 0.0261(5) Uani 1 1 d . . .
N5 N 0.72705(8) 0.1323(3) 0.12043(11) 0.0286(5) Uani 1 1 d . . .
N6 N 0.68765(9) 0.2281(4) 0.17327(13) 0.0332(6) Uani 1 1 d D . .
H6 H 0.6865(13) 0.285(5) 0.2050(14) 0.052(11) Uiso 1 1 d D . .
C1 C 0.91501(10) 0.3371(4) 0.16665(14) 0.0318(6) Uani 1 1 d . . .
C2 C 0.96923(12) 0.3625(5) 0.12005(17) 0.0470(9) Uani 1 1 d . . .
H2A H 0.9588 0.2426 0.1035 0.056 Uiso 1 1 calc R . .
H2B H 1.0033 0.3628 0.1403 0.056 Uiso 1 1 calc R . .
C3 C 0.95201(16) 0.4873(7) 0.0654(2) 0.0698(13) Uani 1 1 d . . .
H3 H 0.9580 0.4574 0.0307 0.084 Uiso 1 1 calc R . .
C4 C 0.9297(2) 0.6325(9) 0.0604(3) 0.0996(19) Uani 1 1 d . . .
H4A H 0.9228 0.6685 0.0938 0.120 Uiso 1 1 calc R . .
H4B H 0.9202 0.7029 0.0234 0.120 Uiso 1 1 calc R . .
C5 C 0.81869(10) 0.1015(4) 0.07155(13) 0.0277(6) Uani 1 1 d . . .
C6 C 0.81528(10) 0.0345(4) 0.01166(13) 0.0294(6) Uani 1 1 d . . .
C7 C 0.84586(11) 0.0141(4) -0.01345(15) 0.0365(7) Uani 1 1 d . . .
H7 H 0.8769 0.0525 0.0091 0.044 Uiso 1 1 calc R . .
C8 C 0.82957(12) -0.0659(4) -0.07398(15) 0.0403(8) Uani 1 1 d . . .
H8 H 0.8505 -0.0822 -0.0916 0.048 Uiso 1 1 calc R . .
C9 C 0.78458(13) -0.1213(4) -0.10837(15) 0.0403(8) Uani 1 1 d . . .
H9 H 0.7752 -0.1744 -0.1488 0.048 Uiso 1 1 calc R . .
C10 C 0.75234(11) -0.0994(4) -0.08368(14) 0.0337(7) Uani 1 1 d . . .
C11 C 0.76936(10) -0.0231(4) -0.02335(13) 0.0304(6) Uani 1 1 d . . .
C12 C 0.70519(12) -0.1475(4) -0.11222(15) 0.0380(7) Uani 1 1 d . . .
H12 H 0.6919 -0.1992 -0.1533 0.046 Uiso 1 1 calc R . .
C13 C 0.67834(11) -0.1209(4) -0.08172(15) 0.0395(8) Uani 1 1 d . . .
H13 H 0.6468 -0.1540 -0.1026 0.047 Uiso 1 1 calc R . .
C14 C 0.69597(10) -0.0456(4) -0.01992(14) 0.0329(7) Uani 1 1 d . . .
H14 H 0.6769 -0.0294 0.0006 0.040 Uiso 1 1 calc R . .
C15 C 0.74171(10) 0.0029(4) 0.00897(13) 0.0291(6) Uani 1 1 d . . .
C16 C 0.77271(9) 0.0791(4) 0.07045(13) 0.0259(6) Uani 1 1 d . . .
C17 C 0.72797(10) 0.2175(4) 0.17001(14) 0.0277(6) Uani 1 1 d . . .
C18 C 0.64397(10) 0.1661(5) 0.12300(15) 0.0374(7) Uani 1 1 d . . .
H18A H 0.6435 0.1890 0.0814 0.045 Uiso 1 1 calc R . .
H18B H 0.6185 0.2340 0.1246 0.045 Uiso 1 1 calc R . .
C19 C 0.63572(12) -0.0234(5) 0.12773(16) 0.0438(8) Uani 1 1 d . . .
H19 H 0.6587 -0.1036 0.1297 0.053 Uiso 1 1 calc R . .
C20 C 0.59886(14) -0.0886(6) 0.12939(18) 0.0565(10) Uiso 1 1 d . . .
H20A H 0.5751 -0.0124 0.1275 0.068 Uiso 1 1 calc R . .
H20B H 0.5959 -0.2120 0.1325 0.068 Uiso 1 1 calc R . .
O1 O 1.0000 0.6948(4) 0.2500 0.0424(8) Uani 1 2 d S . .
C21 C 0.97337(14) 0.8057(5) 0.2713(2) 0.0573(11) Uani 1 1 d . . .
H21A H 0.9768 0.7662 0.3132 0.069 Uiso 1 1 calc R . .
H21B H 0.9403 0.8025 0.2405 0.069 Uiso 1 1 calc R . .
C22 C 0.99224(16) 0.9864(6) 0.2758(2) 0.0640(11) Uani 1 1 d . . .
H22A H 1.0184 1.0076 0.3181 0.077 Uiso 1 1 calc R . .
H22B H 0.9682 1.0765 0.2676 0.077 Uiso 1 1 calc R . .
O2 O 0.9751(6) 0.120(2) -0.0261(10) 0.091(5) Uani 0.25 1 d P . 1
C31 C 0.9920(10) -0.012(3) -0.0528(11) 0.053(5) Uiso 0.25 1 d P . 1
H31A H 0.9711 -0.0199 -0.0989 0.064 Uiso 0.25 1 calc PR . 1
H31B H 1.0226 0.0254 -0.0481 0.064 Uiso 0.25 1 calc PR . 1
C32 C 0.9953(10) -0.140(4) -0.0319(13) 0.102(7) Uiso 0.25 1 d P . 1
H32A H 1.0062 -0.2267 -0.0534 0.122 Uiso 0.25 1 calc PR . 1
H32B H 0.9654 -0.1799 -0.0350 0.122 Uiso 0.25 1 calc PR . 1
O2A O 0.9599(5) 0.041(3) -0.0156(12) 0.104(7) Uani 0.25 1 d P . 2
C31A C 0.9799(8) 0.043(4) -0.0613(10) 0.062(6) Uiso 0.25 1 d P A 2
H31C H 0.9585 -0.0157 -0.1012 0.075 Uiso 0.25 1 calc PR A 2
H31D H 0.9837 0.1665 -0.0716 0.075 Uiso 0.25 1 calc PR A 2
C32A C 1.0153(11) -0.027(3) -0.0402(13) 0.082(7) Uiso 0.25 1 d P . 2
H32C H 1.0337 0.0312 -0.0588 0.099 Uiso 0.25 1 calc PR . 2
H32D H 1.0093 -0.1483 -0.0574 0.099 Uiso 0.25 1 calc PR . 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
In In -0.7276 1.3100 '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'
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
N3 In N4 72.56(8) . . ?
N3 In Cl 99.26(6) . . ?
N4 In Cl 102.16(6) . . ?
N3 In S2 144.01(6) . . ?
N4 In S2 77.03(6) . . ?
Cl In S2 105.64(3) . . ?
N3 In S1 76.72(6) . . ?
N4 In S1 141.93(6) . . ?
Cl In S1 104.51(3) . . ?
S2 In S1 120.15(3) . . ?
C1 S1 In 96.67(10) . . ?
C17 S2 In 96.44(10) . . ?
C1 N1 C2 123.3(3) . . ?
C1 N1 H1 120(2) . . ?
C2 N1 H1 116(2) . . ?
C1 N2 N3 112.2(2) . . ?
C5 N3 N2 120.4(2) . . ?
C5 N3 In 115.88(18) . . ?
N2 N3 In 123.66(18) . . ?
C16 N4 N5 120.9(2) . . ?
C16 N4 In 115.63(18) . . ?
N5 N4 In 123.49(17) . . ?
C17 N5 N4 112.1(2) . . ?
C17 N6 C18 123.3(3) . . ?
C17 N6 H6 120(3) . . ?
C18 N6 H6 117(3) . . ?
N2 C1 N1 116.9(3) . . ?
N2 C1 S1 128.9(2) . . ?
N1 C1 S1 114.2(2) . . ?
N1 C2 C3 114.9(3) . . ?
N1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 126.7(5) . . ?
C4 C3 H3 116.6 . . ?
C2 C3 H3 116.6 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
N3 C5 C6 134.7(3) . . ?
N3 C5 C16 117.4(2) . . ?
C6 C5 C16 107.7(2) . . ?
C7 C6 C11 119.5(3) . . ?
C7 C6 C5 134.5(3) . . ?
C11 C6 C5 106.0(3) . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C9 C8 C7 122.7(3) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C12 116.0(3) . . ?
C11 C10 C9 116.0(3) . . ?
C12 C10 C9 128.0(3) . . ?
C10 C11 C6 123.6(3) . . ?
C10 C11 C15 122.9(3) . . ?
C6 C11 C15 113.5(3) . . ?
C13 C12 C10 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C10 C12 H12 119.3 . . ?
C12 C13 C14 122.5(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C14 C15 C11 119.8(3) . . ?
C14 C15 C16 134.9(3) . . ?
C11 C15 C16 105.4(2) . . ?
N4 C16 C15 135.4(3) . . ?
N4 C16 C5 117.0(2) . . ?
C15 C16 C5 107.5(2) . . ?
N5 C17 N6 116.3(3) . . ?
N5 C17 S2 129.4(2) . . ?
N6 C17 S2 114.3(2) . . ?
N6 C18 C19 113.4(3) . . ?
N6 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N6 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 124.7(4) . . ?
C20 C19 H19 117.7 . . ?
C18 C19 H19 117.7 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C21 O1 C21 108.8(4) 2_755 . ?
O1 C21 C22 105.7(3) . . ?
O1 C21 H21A 110.6 . . ?
C22 C21 H21A 110.6 . . ?
O1 C21 H21B 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C22 102.6(3) . 2_755 ?
C21 C22 H22A 111.2 . . ?
C22 C22 H22A 111.2 2_755 . ?
C21 C22 H22B 111.2 . . ?
C22 C22 H22B 111.2 2_755 . ?
H22A C22 H22B 109.2 . . ?
C32 O2 C31 107.6(18) 5_755 . ?
C31 O2 C31 88.2(13) . 5_755 ?
C32 C31 O2 115(2) . . ?
O2 C31 O2 91.8(13) . 5_755 ?
C32 C31 H31A 108.6 . . ?
O2 C31 H31A 108.6 . . ?
O2 C31 H31A 149.9 5_755 . ?
C32 C31 H31B 108.6 . . ?
O2 C31 H31B 108.6 . . ?
O2 C31 H31B 85.3 5_755 . ?
H31A C31 H31B 107.6 . . ?
C31 C32 O2 105(3) . 5_755 ?
C31 C32 H32A 110.8 . . ?
O2 C32 H32A 110.8 5_755 . ?
C31 C32 H32B 110.8 . . ?
O2 C32 H32B 110.8 5_755 . ?
H32A C32 H32B 108.9 . . ?
C32A O2A C31A 120(2) 5_755 . ?
C32A C31A O2A 111(2) . . ?
C32A C31A H31C 109.5 . . ?
O2A C31A H31C 109.5 . . ?
C32A C31A H31D 109.5 . . ?
O2A C31A H31D 109.5 . . ?
H31C C31A H31D 108.1 . . ?
C31A C32A O2A 124(2) . 5_755 ?
C31A C32A H32C 106.3 . . ?
O2A C32A H32C 106.3 5_755 . ?
C31A C32A H32D 106.3 . . ?
O2A C32A H32D 106.3 5_755 . ?
H32C C32A H32D 106.4 . . ?
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
In N3 2.257(2) . ?
In N4 2.270(2) . ?
In Cl 2.4157(8) . ?
In S2 2.4693(8) . ?
In S1 2.4784(7) . ?
S1 C1 1.762(3) . ?
S2 C17 1.761(3) . ?
N1 C1 1.348(4) . ?
N1 C2 1.455(4) . ?
N1 H1 0.894(18) . ?
N2 C1 1.317(4) . ?
N2 N3 1.364(3) . ?
N3 C5 1.292(4) . ?
N4 C16 1.299(4) . ?
N4 N5 1.354(3) . ?
N5 C17 1.325(4) . ?
N6 C17 1.349(4) . ?
N6 C18 1.459(4) . ?
N6 H6 0.878(19) . ?
C2 C3 1.491(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.298(8) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C4 H4B 0.9500 . ?
C5 C6 1.457(4) . ?
C5 C16 1.492(4) . ?
C6 C7 1.375(4) . ?
C6 C11 1.411(4) . ?
C7 C8 1.417(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(4) . ?
C10 C12 1.417(5) . ?
C11 C15 1.429(4) . ?
C12 C13 1.372(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.462(4) . ?
C18 C19 1.480(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.313(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
O1 C21 1.451(4) 2_755 ?
O1 C21 1.451(4) . ?
C21 C22 1.490(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C22 1.511(9) 2_755 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O2 C32 1.28(3) 5_755 ?
O2 C31 1.42(3) . ?
O2 C31 1.87(3) 5_755 ?
C31 C32 1.08(3) . ?
C31 O2 1.87(3) 5_755 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O2 1.28(3) 5_755 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O2A C32A 1.20(3) 5_755 ?
O2A C31A 1.49(3) . ?
C31A C32A 1.16(3) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A O2A 1.20(3) 5_755 ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
