#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014433.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_7014433
loop_
_publ_author_name
'Mügge, Carolin'
'Rothenburger, Claudia'
'Beyer, Antje'
'Görls, Helmar'
'Gabbiani, Chiara'
'Casini, Angela'
'Michelucci, Elena'
'Landini, Ida'
'Nobili, Stefania'
'Mini, Enrico'
'Messori, Luigi'
'Weigand, Wolfgang'
_publ_section_title
;
 Structure, solution chemistry, antiproliferative actions and protein
 binding properties of non-conventional platinum(ii) compounds with
 sulfur and phosphorus donors.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2006
_journal_page_last               2016
_journal_paper_doi               10.1039/c0dt00845a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C31 H34 O P2 Pt S2'
_chemical_formula_sum            'C31 H34 O P2 Pt S2'
_chemical_formula_weight         743.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.966(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6013(6)
_cell_length_b                   18.2591(7)
_cell_length_c                   10.9863(4)
_cell_measurement_reflns_used    20310
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.61
_cell_volume                     3023.5(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20310
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    4.908
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0386
_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)+(0.0496P)²+2.6203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                5116
_reflns_number_total             6808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00845A.TXT
_cod_data_source_block           FO3119
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014433
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt Pt 0.736416(13) 0.058080(10) 0.341124(17) 0.03015(8) Uani 1 1 d . A .
P1 P 0.75646(8) 0.17701(7) 0.39556(12) 0.0285(3) Uani 1 1 d . . .
P2 P 0.73430(9) 0.03960(7) 0.54364(13) 0.0304(3) Uani 1 1 d . . .
S1 S 0.74980(11) 0.07751(10) 0.13671(14) 0.0495(4) Uani 1 1 d . A .
S2 S 0.69772(18) -0.06171(9) 0.28399(19) 0.0748(6) Uani 1 1 d . . .
O1 O 0.7723(6) -0.1411(5) -0.0179(7) 0.126(3) Uani 1 1 d . . .
C1 C 0.7033(7) -0.0032(4) 0.0527(7) 0.092(3) Uani 1 1 d . . .
H1A H 0.6382 -0.0049 0.0408 0.110 Uiso 0.490(17) 1 calc PR A 1
H1B H 0.7164 -0.0055 -0.0307 0.110 Uiso 0.490(17) 1 calc PR A 1
H1C H 0.6464 0.0112 -0.0063 0.110 Uiso 0.510(17) 1 calc PR A 2
H1D H 0.7434 -0.0183 0.0006 0.110 Uiso 0.510(17) 1 calc PR A 2
C2 C 0.7463(9) -0.0621(7) 0.1326(12) 0.044(3) Uiso 0.490(17) 1 d P A 1
H2A H 0.8123 -0.0561 0.1566 0.052 Uiso 0.490(17) 1 calc PR A 1
C3 C 0.7178(8) -0.1384(7) 0.0678(11) 0.045(4) Uiso 0.490(17) 1 d P A 1
H3A H 0.7313 -0.1791 0.1294 0.054 Uiso 0.490(17) 1 calc PR A 1
H3B H 0.6540 -0.1394 0.0233 0.054 Uiso 0.490(17) 1 calc PR A 1
C2A C 0.6846(18) -0.0734(13) 0.125(2) 0.116(8) Uiso 0.510(17) 1 d P A 2
H2AB H 0.6359 -0.1067 0.0801 0.140 Uiso 0.510(17) 1 calc PR A 2
C3A C 0.7856(17) -0.0942(14) 0.121(2) 0.120(8) Uiso 0.510(17) 1 d P A 2
H3AA H 0.8147 -0.1254 0.1940 0.144 Uiso 0.510(17) 1 calc PR A 2
H3AB H 0.8216 -0.0495 0.1222 0.144 Uiso 0.510(17) 1 calc PR A 2
C4 C 0.7594(8) -0.2153(9) -0.0636(13) 0.145(5) Uani 1 1 d . A .
H4B H 0.7741 -0.2498 0.0084 0.174 Uiso 1 1 calc R . .
H4A H 0.6964 -0.2228 -0.1091 0.174 Uiso 1 1 calc R . .
C5 C 0.8121(8) -0.2292(5) -0.1425(9) 0.114(4) Uani 1 1 d . . .
H5A H 0.8035 -0.2799 -0.1722 0.171 Uiso 1 1 calc R A .
H5B H 0.8744 -0.2217 -0.0973 0.171 Uiso 1 1 calc R . .
H5C H 0.7963 -0.1958 -0.2148 0.171 Uiso 1 1 calc R . .
C6 C 0.7135(3) 0.1284(3) 0.6081(5) 0.0327(11) Uani 1 1 d . . .
H6A H 0.6502 0.1420 0.5764 0.039 Uiso 1 1 calc R . .
H6B H 0.7281 0.1261 0.7012 0.039 Uiso 1 1 calc R . .
C7 C 0.7720(4) 0.1847(3) 0.5661(5) 0.0353(12) Uani 1 1 d . . .
H7A H 0.8350 0.1760 0.6101 0.042 Uiso 1 1 calc R . .
H7B H 0.7558 0.2346 0.5875 0.042 Uiso 1 1 calc R . .
C8 C 0.8508(3) 0.2268(3) 0.3684(5) 0.0309(11) Uani 1 1 d . . .
C9 C 0.9123(4) 0.1903(3) 0.3184(6) 0.0507(16) Uani 1 1 d . . .
H9A H 0.9042 0.1399 0.2973 0.061 Uiso 1 1 calc R . .
C10 C 0.9849(4) 0.2271(4) 0.2994(8) 0.070(2) Uani 1 1 d . . .
H10A H 1.0265 0.2018 0.2652 0.084 Uiso 1 1 calc R . .
C11 C 0.9974(4) 0.3000(4) 0.3297(7) 0.0628(19) Uani 1 1 d . . .
H11A H 1.0475 0.3249 0.3158 0.075 Uiso 1 1 calc R . .
C12 C 0.9374(4) 0.3375(3) 0.3803(6) 0.0475(14) Uani 1 1 d . . .
H12A H 0.9465 0.3878 0.4018 0.057 Uiso 1 1 calc R . .
C13 C 0.8638(4) 0.3008(3) 0.3994(5) 0.0382(12) Uani 1 1 d . . .
H13A H 0.8223 0.3262 0.4337 0.046 Uiso 1 1 calc R . .
C14 C 0.6585(3) 0.2326(3) 0.3256(5) 0.0297(11) Uani 1 1 d . . .
C15 C 0.6057(3) 0.2143(3) 0.2073(5) 0.0328(11) Uani 1 1 d . . .
H15A H 0.6211 0.1735 0.1637 0.039 Uiso 1 1 calc R . .
C16 C 0.5312(3) 0.2547(3) 0.1526(5) 0.0406(13) Uani 1 1 d . . .
H16A H 0.4963 0.2419 0.0710 0.049 Uiso 1 1 calc R . .
C17 C 0.5066(4) 0.3135(3) 0.2145(6) 0.0448(14) Uani 1 1 d . . .
H17A H 0.4545 0.3406 0.1768 0.054 Uiso 1 1 calc R . .
C18 C 0.5583(4) 0.3326(3) 0.3316(6) 0.0466(14) Uani 1 1 d . . .
H18A H 0.5418 0.3730 0.3752 0.056 Uiso 1 1 calc R . .
C19 C 0.6345(4) 0.2931(3) 0.3862(5) 0.0387(12) Uani 1 1 d . . .
H19A H 0.6707 0.3075 0.4660 0.046 Uiso 1 1 calc R . .
C20 C 0.6578(4) -0.0250(3) 0.5844(5) 0.0387(12) Uani 1 1 d . . .
C21 C 0.5872(4) -0.0027(4) 0.6295(6) 0.0538(16) Uani 1 1 d . . .
H21A H 0.5765 0.0479 0.6391 0.065 Uiso 1 1 calc R . .
C22 C 0.5312(5) -0.0560(5) 0.6611(7) 0.071(2) Uani 1 1 d . . .
H22A H 0.4822 -0.0416 0.6920 0.085 Uiso 1 1 calc R . .
C23 C 0.5481(5) -0.1293(5) 0.6467(7) 0.069(2) Uani 1 1 d . . .
H23A H 0.5100 -0.1651 0.6675 0.083 Uiso 1 1 calc R . .
C24 C 0.6175(5) -0.1513(4) 0.6038(6) 0.0605(18) Uani 1 1 d . . .
H24A H 0.6284 -0.2020 0.5957 0.073 Uiso 1 1 calc R . .
C25 C 0.6727(4) -0.0997(3) 0.5715(6) 0.0510(15) Uani 1 1 d . . .
H25A H 0.7212 -0.1151 0.5403 0.061 Uiso 1 1 calc R . .
C26 C 0.8405(3) 0.0111(3) 0.6460(5) 0.0344(11) Uani 1 1 d . . .
C27 C 0.8463(4) -0.0212(3) 0.7619(5) 0.0426(13) Uani 1 1 d . . .
H27A H 0.7936 -0.0298 0.7877 0.051 Uiso 1 1 calc R . .
C28 C 0.9268(4) -0.0411(3) 0.8406(6) 0.0476(15) Uani 1 1 d . . .
H28A H 0.9292 -0.0642 0.9189 0.057 Uiso 1 1 calc R . .
C29 C 1.0039(4) -0.0273(3) 0.8054(6) 0.0517(16) Uani 1 1 d . . .
H29A H 1.0595 -0.0409 0.8596 0.062 Uiso 1 1 calc R . .
C30 C 1.0006(4) 0.0063(3) 0.6915(6) 0.0491(15) Uani 1 1 d . . .
H30A H 1.0539 0.0163 0.6680 0.059 Uiso 1 1 calc R . .
C31 C 0.9190(4) 0.0253(3) 0.6114(5) 0.0421(13) Uani 1 1 d . . .
H31A H 0.9167 0.0480 0.5328 0.051 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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 '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
P1 Pt P2 85.35(5) . . ?
P1 Pt S2 172.99(7) . . ?
P2 Pt S2 93.26(6) . . ?
P1 Pt S1 93.91(5) . . ?
P2 Pt S1 175.85(5) . . ?
S2 Pt S1 87.97(7) . . ?
C8 P1 C14 106.1(2) . . ?
C8 P1 C7 103.3(2) . . ?
C14 P1 C7 105.2(2) . . ?
C8 P1 Pt 120.05(16) . . ?
C14 P1 Pt 112.29(17) . . ?
C7 P1 Pt 108.56(16) . . ?
C20 P2 C26 102.3(2) . . ?
C20 P2 C6 106.6(3) . . ?
C26 P2 C6 103.8(2) . . ?
C20 P2 Pt 121.19(19) . . ?
C26 P2 Pt 114.12(17) . . ?
C6 P2 Pt 107.32(16) . . ?
C1 S1 Pt 104.2(2) . . ?
C2A S2 C2 29.0(9) . . ?
C2A S2 Pt 110.4(8) . . ?
C2 S2 Pt 95.8(4) . . ?
C3 O1 C4 102.0(9) . . ?
C3 O1 C3A 49.4(9) . . ?
C4 O1 C3A 138.8(12) . . ?
C2 C1 C2A 37.1(9) . . ?
C2 C1 S1 103.7(7) . . ?
C2A C1 S1 120.8(10) . . ?
C2 C1 H1A 111.0 . . ?
C2A C1 H1A 74.0 . . ?
S1 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
C2A C1 H1B 123.0 . . ?
S1 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 H1C 142.7 . . ?
C2A C1 H1C 107.1 . . ?
S1 C1 H1C 107.1 . . ?
H1A C1 H1C 37.4 . . ?
H1B C1 H1C 76.6 . . ?
C2 C1 H1D 83.1 . . ?
C2A C1 H1D 107.1 . . ?
S1 C1 H1D 107.1 . . ?
H1A C1 H1D 134.0 . . ?
H1B C1 H1D 30.8 . . ?
H1C C1 H1D 106.8 . . ?
C1 C2 C3 110.6(10) . . ?
C1 C2 S2 106.7(8) . . ?
C3 C2 S2 104.8(8) . . ?
C1 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
S2 C2 H2A 111.5 . . ?
O1 C3 C2 100.5(10) . . ?
O1 C3 H3A 111.7 . . ?
C2 C3 H3A 111.7 . . ?
O1 C3 H3B 111.7 . . ?
C2 C3 H3B 111.7 . . ?
H3A C3 H3B 109.4 . . ?
C1 C2A C3A 82.4(16) . . ?
C1 C2A S2 115.1(15) . . ?
C3A C2A S2 101.2(16) . . ?
C1 C2A H2AB 117.3 . . ?
C3A C2A H2AB 117.3 . . ?
S2 C2A H2AB 117.3 . . ?
C2A C3A O1 104.2(16) . . ?
C2A C3A H3AA 110.9 . . ?
O1 C3A H3AA 110.9 . . ?
C2A C3A H3AB 110.9 . . ?
O1 C3A H3AB 110.9 . . ?
H3AA C3A H3AB 108.9 . . ?
C5 C4 O1 110.0(10) . . ?
C5 C4 H4B 109.7 . . ?
O1 C4 H4B 109.7 . . ?
C5 C4 H4A 109.7 . . ?
O1 C4 H4A 109.7 . . ?
H4B C4 H4A 108.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 P2 107.5(3) . . ?
C7 C6 H6A 110.2 . . ?
P2 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
P2 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 P1 109.1(3) . . ?
C6 C7 H7A 109.9 . . ?
P1 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
P1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C13 119.3(5) . . ?
C9 C8 P1 119.7(4) . . ?
C13 C8 P1 121.0(4) . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C8 120.1(5) . . ?
C12 C13 H13A 119.9 . . ?
C8 C13 H13A 119.9 . . ?
C15 C14 C19 118.1(5) . . ?
C15 C14 P1 119.3(4) . . ?
C19 C14 P1 122.6(4) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C14 120.9(5) . . ?
C18 C19 H19A 119.6 . . ?
C14 C19 H19A 119.6 . . ?
C21 C20 C25 119.6(5) . . ?
C21 C20 P2 122.2(5) . . ?
C25 C20 P2 118.2(4) . . ?
C20 C21 C22 119.2(7) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C23 C22 C21 119.4(6) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C24 C23 C22 121.5(6) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C25 119.8(7) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C20 120.5(6) . . ?
C24 C25 H25A 119.8 . . ?
C20 C25 H25A 119.8 . . ?
C27 C26 C31 118.3(5) . . ?
C27 C26 P2 121.5(4) . . ?
C31 C26 P2 120.0(4) . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C30 C31 C26 120.3(5) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?
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
Pt P1 2.2527(13) . ?
Pt P2 2.2590(13) . ?
Pt S2 2.3124(16) . ?
Pt S1 2.3356(14) . ?
P1 C8 1.820(5) . ?
P1 C14 1.830(5) . ?
P1 C7 1.832(5) . ?
P2 C20 1.815(5) . ?
P2 C26 1.821(5) . ?
P2 C6 1.832(5) . ?
S1 C1 1.790(8) . ?
S2 C2A 1.71(2) . ?
S2 C2 1.998(12) . ?
O1 C3 1.423(12) . ?
O1 C4 1.442(16) . ?
O1 C3A 1.72(2) . ?
C1 C2 1.439(15) . ?
C1 C2A 1.58(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.576(18) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2A C3A 1.63(4) . ?
C2A H2AB 1.0000 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4 C5 1.364(13) . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.523(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.391(7) . ?
C8 C13 1.396(7) . ?
C9 C10 1.378(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(7) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(7) . ?
C14 C19 1.390(7) . ?
C15 C16 1.377(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(8) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(8) . ?
C20 C25 1.396(9) . ?
C21 C22 1.410(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.349(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(8) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(7) . ?
C26 C31 1.398(7) . ?
C27 C28 1.377(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.377(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.392(8) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
