#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014432.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_7014432
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         '2(C29 H30 O P2 Pt S2), C H4 O, 2(H2 O)'
_chemical_formula_sum            'C29.5 H34 O2.5 P2 Pt S2'
_chemical_formula_weight         749.72
_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                 103.898(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0685(3)
_cell_length_b                   28.1277(9)
_cell_length_c                   12.3952(3)
_cell_measurement_reflns_used    18527
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.17
_cell_volume                     3069.16(16)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18527
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    4.839
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.860
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1068P)²+5.0322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                4638
_reflns_number_total             6922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00845A.TXT
_cod_data_source_block           FO3147
_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/n'
_cod_original_formula_sum        'C29.50 H34 O2.50 P2 Pt S2'
_cod_database_code               7014432
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
Pt Pt 0.33769(4) 0.348775(12) 0.16027(3) 0.03158(15) Uani 1 1 d . . .
S1 S 0.3079(4) 0.42889(10) 0.1969(2) 0.0537(7) Uani 1 1 d . . .
S2 S 0.5053(4) 0.33720(11) 0.3347(2) 0.0525(7) Uani 1 1 d . . .
P1 P 0.1617(3) 0.35860(9) -0.0003(2) 0.0330(5) Uani 1 1 d . . .
P2 P 0.3532(3) 0.27301(9) 0.10412(19) 0.0318(5) Uani 1 1 d . . .
O1 O 0.432(2) 0.4565(6) 0.4746(15) 0.100(5) Uiso 0.639(15) 1 d P A 1
H1 H 0.4588 0.4849 0.4709 0.150 Uiso 0.639(15) 1 calc PR A 1
O1A O 0.630(4) 0.4444(11) 0.476(3) 0.100(5) Uiso 0.361(15) 1 d P A 2
H1OA H 0.6453 0.4727 0.4601 0.150 Uiso 0.361(15) 1 calc PR A 2
C1 C 0.4840(17) 0.4477(5) 0.2955(11) 0.076(4) Uani 1 1 d . A .
H1A H 0.5719 0.4364 0.2682 0.091 Uiso 1 1 calc R . .
H1B H 0.4877 0.4828 0.2978 0.091 Uiso 1 1 calc R . .
C2 C 0.4984(16) 0.4293(4) 0.4106(10) 0.063(3) Uani 1 1 d . . .
H2A H 0.6095 0.4297 0.4469 0.076 Uiso 0.639(15) 1 calc PR A 1
H2B H 0.4212 0.4488 0.4365 0.076 Uiso 0.361(15) 1 d PR A 2
C3 C 0.4480(15) 0.3812(4) 0.4229(9) 0.057(3) Uani 1 1 d . A .
H3A H 0.3357 0.3812 0.4074 0.068 Uiso 1 1 calc R . .
H3B H 0.4872 0.3714 0.5012 0.068 Uiso 1 1 calc R . .
C4 C 0.0986(11) 0.2994(3) -0.0516(8) 0.039(2) Uani 1 1 d . . .
H4A H 0.0298 0.2860 -0.0083 0.047 Uiso 1 1 calc R . .
H4B H 0.0431 0.3011 -0.1307 0.047 Uiso 1 1 calc R . .
C5 C 0.2402(12) 0.2682(3) -0.0386(8) 0.037(2) Uani 1 1 d . . .
H5A H 0.3008 0.2788 -0.0908 0.045 Uiso 1 1 calc R . .
H5B H 0.2100 0.2347 -0.0557 0.045 Uiso 1 1 calc R . .
C6 C -0.0083(11) 0.3908(3) 0.0133(8) 0.038(2) Uani 1 1 d . . .
C7 C -0.0918(12) 0.3722(4) 0.0815(9) 0.049(3) Uani 1 1 d . . .
H7A H -0.0615 0.3432 0.1197 0.058 Uiso 1 1 calc R . .
C8 C -0.2227(14) 0.3960(5) 0.0952(10) 0.066(4) Uani 1 1 d . . .
H8A H -0.2854 0.3820 0.1378 0.079 Uiso 1 1 calc R . .
C9 C -0.2582(14) 0.4385(5) 0.0477(11) 0.061(3) Uani 1 1 d . . .
H9A H -0.3425 0.4555 0.0611 0.073 Uiso 1 1 calc R . .
C10 C -0.1755(14) 0.4577(4) -0.0197(12) 0.063(3) Uani 1 1 d . . .
H10A H -0.2026 0.4877 -0.0540 0.076 Uiso 1 1 calc R . .
C11 C -0.0514(13) 0.4330(4) -0.0378(10) 0.050(3) Uani 1 1 d . . .
H11A H 0.0044 0.4459 -0.0868 0.059 Uiso 1 1 calc R . .
C12 C 0.2235(12) 0.3870(3) -0.1122(8) 0.039(2) Uani 1 1 d . . .
C13 C 0.3488(11) 0.4176(4) -0.0901(9) 0.052(3) Uani 1 1 d . . .
H13A H 0.4016 0.4239 -0.0156 0.063 Uiso 1 1 calc R . .
C14 C 0.3946(13) 0.4382(4) -0.1760(10) 0.055(3) Uani 1 1 d . . .
H14A H 0.4826 0.4578 -0.1592 0.066 Uiso 1 1 calc R . .
C15 C 0.3227(18) 0.4325(5) -0.2817(11) 0.070(4) Uani 1 1 d . . .
H15A H 0.3551 0.4493 -0.3384 0.085 Uiso 1 1 calc R . .
C16 C 0.205(2) 0.4030(6) -0.3077(11) 0.103(6) Uani 1 1 d . . .
H16A H 0.1578 0.3971 -0.3836 0.124 Uiso 1 1 calc R . .
C17 C 0.1491(19) 0.3801(5) -0.2222(9) 0.090(6) Uani 1 1 d . . .
H17A H 0.0616 0.3605 -0.2409 0.108 Uiso 1 1 calc R . .
C18 C 0.5361(11) 0.2504(4) 0.0959(9) 0.042(2) Uani 1 1 d . . .
C19 C 0.5494(14) 0.2148(4) 0.0177(11) 0.058(3) Uani 1 1 d . . .
H19A H 0.4612 0.2027 -0.0324 0.070 Uiso 1 1 calc R . .
C20 C 0.6930(16) 0.1978(5) 0.0148(12) 0.073(4) Uani 1 1 d . . .
H20A H 0.7022 0.1750 -0.0397 0.087 Uiso 1 1 calc R . .
C21 C 0.8273(14) 0.2142(5) 0.0932(12) 0.067(4) Uani 1 1 d . . .
H21A H 0.9236 0.2006 0.0946 0.080 Uiso 1 1 calc R . .
C22 C 0.8140(12) 0.2501(5) 0.1664(10) 0.060(3) Uani 1 1 d . . .
H22A H 0.9026 0.2628 0.2150 0.072 Uiso 1 1 calc R . .
C23 C 0.6704(11) 0.2680(4) 0.1693(8) 0.046(3) Uani 1 1 d . . .
H23A H 0.6628 0.2921 0.2212 0.055 Uiso 1 1 calc R . .
C24 C 0.2777(10) 0.2267(3) 0.1787(8) 0.033(2) Uani 1 1 d . . .
C25 C 0.2623(13) 0.1800(4) 0.1422(9) 0.049(3) Uani 1 1 d . . .
H25A H 0.2867 0.1720 0.0741 0.058 Uiso 1 1 calc R . .
C26 C 0.2130(14) 0.1451(4) 0.2013(10) 0.056(3) Uani 1 1 d . . .
H26A H 0.2050 0.1133 0.1748 0.067 Uiso 1 1 calc R . .
C27 C 0.1751(13) 0.1558(5) 0.2986(12) 0.063(4) Uani 1 1 d . . .
H27A H 0.1453 0.1312 0.3415 0.076 Uiso 1 1 calc R . .
C28 C 0.1803(12) 0.2048(5) 0.3366(9) 0.054(3) Uani 1 1 d . . .
H28A H 0.1484 0.2132 0.4017 0.064 Uiso 1 1 calc R . .
C29 C 0.2324(10) 0.2384(4) 0.2755(8) 0.042(2) Uani 1 1 d . . .
H29A H 0.2382 0.2706 0.2995 0.050 Uiso 1 1 calc R . .
O1W O -0.0634(13) 0.4002(4) 0.3901(9) 0.021(2) Uiso 0.50 1 d P B 1
O1WA O -0.0147(18) 0.4187(6) 0.3834(12) 0.050(4) Uiso 0.50 1 d P C 2
O1M O 0.1193(15) 0.5034(4) 0.3908(11) 0.039(3) Uiso 0.50 1 d P . .
H1M H 0.1521 0.5250 0.3560 0.059 Uiso 0.50 1 calc PR . .
C1M C -0.054(3) 0.4911(9) 0.328(2) 0.060(6) Uiso 0.50 1 d P . .
H1M1 H -0.1218 0.4997 0.3763 0.089 Uiso 0.50 1 calc PR . .
H1M2 H -0.0636 0.4570 0.3120 0.089 Uiso 0.50 1 calc PR . .
H1M3 H -0.0832 0.5091 0.2588 0.089 Uiso 0.50 1 calc PR . .
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 85.80(9) . . ?
P1 Pt S1 87.86(10) . . ?
P2 Pt S1 173.38(9) . . ?
P1 Pt S2 175.38(10) . . ?
P2 Pt S2 94.51(9) . . ?
S1 Pt S2 91.97(10) . . ?
C1 S1 Pt 106.5(5) . . ?
C3 S2 Pt 104.2(4) . . ?
C12 P1 C4 105.4(5) . . ?
C12 P1 C6 106.0(5) . . ?
C4 P1 C6 106.5(4) . . ?
C12 P1 Pt 116.7(3) . . ?
C4 P1 Pt 107.0(3) . . ?
C6 P1 Pt 114.4(3) . . ?
C18 P2 C24 103.8(4) . . ?
C18 P2 C5 103.2(5) . . ?
C24 P2 C5 104.3(4) . . ?
C18 P2 Pt 118.5(4) . . ?
C24 P2 Pt 117.4(3) . . ?
C5 P2 Pt 107.9(3) . . ?
C2 O1 H1 109.5 . . ?
C2 O1 H2B 38.9 . . ?
H1 O1 H2B 110.5 . . ?
C2 O1A H1OA 109.5 . . ?
C2 C1 S1 113.5(9) . . ?
C2 C1 H1A 108.9 . . ?
S1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
S1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O1A C2 O1 85.6(16) . . ?
O1A C2 C3 119.4(18) . . ?
O1 C2 C3 105.8(13) . . ?
O1A C2 C1 109.1(17) . . ?
O1 C2 C1 114.8(14) . . ?
C3 C2 C1 117.8(10) . . ?
O1A C2 H2A 21.4 . . ?
O1 C2 H2A 105.8 . . ?
C3 C2 H2A 105.8 . . ?
C1 C2 H2A 105.8 . . ?
O1A C2 H2B 103.0 . . ?
O1 C2 H2B 18.6 . . ?
C3 C2 H2B 102.4 . . ?
C1 C2 H2B 102.1 . . ?
H2A C2 H2B 123.8 . . ?
C2 C3 S2 115.6(9) . . ?
C2 C3 H3A 108.4 . . ?
S2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
S2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 P1 107.6(6) . . ?
C5 C4 H4A 110.2 . . ?
P1 C4 H4A 110.2 . . ?
C5 C4 H4B 110.2 . . ?
P1 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C4 C5 P2 108.7(6) . . ?
C4 C5 H5A 109.9 . . ?
P2 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
P2 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C11 C6 C7 118.8(10) . . ?
C11 C6 P1 123.0(8) . . ?
C7 C6 P1 118.1(8) . . ?
C6 C7 C8 120.1(11) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 119.5(12) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 121.0(12) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C9 C10 C11 119.3(11) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C6 C11 C10 121.1(11) . . ?
C6 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C17 C12 C13 117.4(10) . . ?
C17 C12 P1 122.0(9) . . ?
C13 C12 P1 120.6(7) . . ?
C14 C13 C12 119.7(10) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 C13 123.4(11) . . ?
C15 C14 H14A 118.3 . . ?
C13 C14 H14A 118.3 . . ?
C14 C15 C16 119.5(12) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C15 C16 C17 120.5(13) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C12 C17 C16 119.5(12) . . ?
C12 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C19 C18 C23 118.8(9) . . ?
C19 C18 P2 121.3(8) . . ?
C23 C18 P2 119.9(8) . . ?
C20 C19 C18 119.6(12) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 121.0(11) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 119.0(11) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 120.4(12) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C18 121.1(11) . . ?
C22 C23 H23A 119.5 . . ?
C18 C23 H23A 119.5 . . ?
C25 C24 C29 118.4(9) . . ?
C25 C24 P2 122.2(7) . . ?
C29 C24 P2 119.3(8) . . ?
C26 C25 C24 121.9(10) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C25 C26 C27 120.1(11) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C28 120.0(11) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 117.8(11) . . ?
C29 C28 H28A 121.1 . . ?
C27 C28 H28A 121.1 . . ?
C28 C29 C24 121.7(10) . . ?
C28 C29 H29A 119.2 . . ?
C24 C29 H29A 119.2 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
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 2.249(2) . ?
Pt P2 2.257(2) . ?
Pt S1 2.327(3) . ?
Pt S2 2.348(3) . ?
S1 C1 1.840(13) . ?
S2 C3 1.807(12) . ?
P1 C12 1.802(10) . ?
P1 C4 1.824(10) . ?
P1 C6 1.830(10) . ?
P2 C18 1.802(10) . ?
P2 C24 1.823(9) . ?
P2 C5 1.824(10) . ?
O1 C2 1.34(2) . ?
O1 H1 0.8400 . ?
O1 H2B 0.5082 . ?
O1A C2 1.34(3) . ?
O1A H1OA 0.8400 . ?
C1 C2 1.493(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.449(16) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.532(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.359(14) . ?
C6 C7 1.367(14) . ?
C7 C8 1.408(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.337(17) . ?
C8 H8A 0.9500 . ?
C9 C10 1.361(18) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(16) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.381(16) . ?
C12 C13 1.399(14) . ?
C13 C14 1.362(14) . ?
C13 H13A 0.9500 . ?
C14 C15 1.327(17) . ?
C14 H14A 0.9500 . ?
C15 C16 1.33(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.434(18) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.418(15) . ?
C18 C23 1.423(14) . ?
C19 C20 1.396(16) . ?
C19 H19A 0.9500 . ?
C20 C21 1.440(19) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(19) . ?
C21 H21A 0.9500 . ?
C22 C23 1.404(14) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(14) . ?
C24 C29 1.399(13) . ?
C25 C26 1.363(15) . ?
C25 H25A 0.9500 . ?
C26 C27 1.364(19) . ?
C26 H26A 0.9500 . ?
C27 C28 1.454(17) . ?
C27 H27A 0.9500 . ?
C28 C29 1.365(15) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
O1M C1M 1.62(3) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
