#------------------------------------------------------------------------------
#$Date: 2021-10-29 00:01:26 +0200 (Fri 29 de Oct de 2021) $
#$Revision: 270098 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/91/7129152.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_7129152
loop_
_publ_author_name
'Elvers, Benedict Josua'
'Krewald, Vera'
'Schulzke, Carola'
'Fischer, Christian'
_publ_section_title
;
 Reduction induced S-nucleophilicity in mono-dithiolene molybdenum
 complexes - in situ generation of sulfonium ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05335C
_journal_year                    2021
_chemical_formula_moiety         'C33 H30 Mo O2 P2 S3'
_chemical_formula_sum            'C33 H30 Mo O2 P2 S3'
_chemical_formula_weight         712.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-05 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.235(3)
_cell_length_b                   11.186(2)
_cell_length_c                   20.632(4)
_cell_measurement_reflns_used    35877
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.0
_cell_measurement_theta_min      6.1
_cell_volume                     3109.6(12)
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_collection       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35036
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         3.070
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.8790
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0076(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0756P)²+4.8397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5092
_reflns_number_total             8574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05335c2.cif
_cod_data_source_block           BE-98-1Z2
_cod_original_cell_volume        3109.4(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129152
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.960
_exptl_absorpt_special_details
;
programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.20148(3) 0.27439(4) 0.22454(2) 0.02883(13) Uani 1 1 d . . . . .
S1 S 0.16340(10) 0.23583(11) 0.32581(7) 0.0345(3) Uani 1 1 d . . . . .
S2 S 0.26470(10) 0.07550(11) 0.24476(7) 0.0346(3) Uani 1 1 d . . . . .
S3 S 0.27306(15) -0.05472(14) 0.46957(8) 0.0509(5) Uani 0.935(4) 1 d D U P A 1
S3' S 0.3373(18) -0.095(2) 0.4469(12) 0.051(6) Uani 0.065(4) 1 d D U P A 2
P1 P 0.21085(9) 0.49232(11) 0.24890(7) 0.0299(3) Uani 1 1 d . . . . .
P2 P 0.36227(9) 0.33384(11) 0.21224(6) 0.0288(3) Uani 1 1 d . . . . .
O1 O -0.0167(3) 0.3660(4) 0.1649(3) 0.0682(14) Uani 1 1 d . . . . .
O2 O 0.1530(3) 0.2163(4) 0.0696(2) 0.0613(12) Uani 1 1 d . . . . .
C1 C 0.0636(4) 0.3342(5) 0.1876(3) 0.0427(13) Uani 1 1 d . . . . .
C2 C 0.1750(4) 0.2413(5) 0.1261(2) 0.0370(11) Uani 1 1 d . . . . .
C3 C 0.2111(4) 0.0963(4) 0.3577(3) 0.0342(10) Uani 1 1 d . . . . .
C4 C 0.1919(4) 0.0625(5) 0.4224(3) 0.0395(11) Uani 1 1 d D U . . .
H4A H 0.122198 0.035588 0.411036 0.047 Uiso 1 1 calc R U . A 1
H4B H 0.200397 0.134036 0.451925 0.047 Uiso 1 1 calc R U . A 1
C5 C 0.2664(4) -0.1533(5) 0.3990(3) 0.0388(12) Uani 0.935(4) 1 d D U P A 1
H5A H 0.306469 -0.225863 0.416385 0.047 Uiso 0.935(4) 1 calc R U P A 1
H5B H 0.196710 -0.178399 0.376564 0.047 Uiso 0.935(4) 1 calc R U P A 1
C5' C 0.215(4) -0.061(4) 0.451(5) 0.046(9) Uani 0.065(4) 1 d D U P A 2
H5'1 H 0.165969 -0.119040 0.423283 0.055 Uiso 0.065(4) 1 calc R U P A 2
H5'2 H 0.215248 -0.064165 0.498755 0.055 Uiso 0.065(4) 1 calc R U P A 2
C6 C 0.3044(4) -0.0915(5) 0.3478(3) 0.0395(11) Uani 1 1 d D U . . .
H6A H 0.293748 -0.144690 0.307747 0.047 Uiso 1 1 calc R U . A 1
H6B H 0.376868 -0.079609 0.368683 0.047 Uiso 1 1 calc R U . A 1
C7 C 0.2570(4) 0.0278(4) 0.3231(3) 0.0357(11) Uani 1 1 d . . . . .
C8 C 0.3705(3) 0.4979(4) 0.2053(3) 0.0316(10) Uani 1 1 d . . . . .
H8A H 0.439498 0.522556 0.211133 0.038 Uiso 1 1 calc R U . . .
H8B H 0.326900 0.526012 0.160116 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3367(4) 0.5490(4) 0.2622(3) 0.0353(11) Uani 1 1 d . . . . .
H9A H 0.336487 0.637422 0.260490 0.042 Uiso 1 1 calc R U . . .
H9B H 0.381995 0.523194 0.307399 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4718(3) 0.3043(4) 0.2867(2) 0.0291(9) Uani 1 1 d . . . . .
C11 C 0.4653(4) 0.2503(4) 0.3458(3) 0.0331(10) Uani 1 1 d . . . . .
H11 H 0.402614 0.226967 0.348660 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5510(4) 0.2308(5) 0.4007(3) 0.0369(11) Uani 1 1 d . . . . .
H12 H 0.546700 0.192467 0.440722 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6421(4) 0.2664(4) 0.3978(3) 0.0367(11) Uani 1 1 d . . . . .
H13 H 0.700275 0.252100 0.435617 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6491(4) 0.3229(4) 0.3401(3) 0.0354(11) Uani 1 1 d . . . . .
H14 H 0.711652 0.349097 0.338305 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5641(4) 0.3410(4) 0.2847(3) 0.0329(10) Uani 1 1 d . . . . .
H15 H 0.568935 0.379104 0.244784 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3997(4) 0.2725(4) 0.1425(2) 0.0321(10) Uani 1 1 d . . . . .
C17 C 0.4200(4) 0.1498(4) 0.1426(3) 0.0353(11) Uani 1 1 d . . . . .
H17 H 0.416907 0.101442 0.179717 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4442(4) 0.0988(5) 0.0894(3) 0.0400(12) Uani 1 1 d . . . . .
H19 H 0.458372 0.015732 0.090072 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4481(4) 0.1685(6) 0.0352(3) 0.0471(13) Uani 1 1 d . . . . .
H20 H 0.465026 0.133151 -0.001391 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4274(5) 0.2891(6) 0.0338(3) 0.0526(15) Uani 1 1 d . . . . .
H21 H 0.429300 0.336511 -0.003980 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4037(4) 0.3410(5) 0.0878(3) 0.0436(13) Uani 1 1 d . . . . .
H22 H 0.390223 0.424276 0.086998 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1402(4) 0.5985(5) 0.1830(3) 0.0361(11) Uani 1 1 d . . . . .
C24 C 0.1135(4) 0.5693(5) 0.1152(3) 0.0464(13) Uani 1 1 d . . . . .
H24 H 0.126186 0.491225 0.101947 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0675(5) 0.6540(6) 0.0655(3) 0.0568(16) Uani 1 1 d . . . . .
H25 H 0.049872 0.633483 0.018387 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0477(5) 0.7665(6) 0.0840(4) 0.0549(16) Uani 1 1 d . . . . .
H26 H 0.014792 0.822939 0.049806 0.066 Uiso 1 1 calc R U . . .
C27 C 0.0753(4) 0.7975(5) 0.1520(4) 0.0536(16) Uani 1 1 d . . . . .
H27 H 0.062512 0.875933 0.164696 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1220(4) 0.7143(5) 0.2023(3) 0.0407(12) Uani 1 1 d . . . . .
H28 H 0.141440 0.735790 0.249345 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1814(4) 0.5308(4) 0.3260(3) 0.0331(10) Uani 1 1 d . . . . .
C30 C 0.0856(4) 0.5588(4) 0.3232(3) 0.0365(11) Uani 1 1 d . . . . .
H30 H 0.035469 0.567433 0.279958 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0619(4) 0.5745(5) 0.3827(3) 0.0461(13) Uani 1 1 d . . . . .
H31 H -0.004070 0.594763 0.379969 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1332(5) 0.5610(5) 0.4459(3) 0.0495(14) Uani 1 1 d . . . . .
H32 H 0.116920 0.571901 0.486653 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2291(5) 0.5314(6) 0.4490(3) 0.0525(15) Uani 1 1 d . . . . .
H33 H 0.278836 0.520839 0.492181 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2529(4) 0.5170(5) 0.3896(3) 0.0432(13) Uani 1 1 d . . . . .
H34 H 0.319082 0.497393 0.392398 0.052 Uiso 1 1 calc R U . . .
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'
Mo Mo -1.6832 0.6857 '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
C2 Mo1 C1 80.3(2) . . ?
C2 Mo1 S1 148.49(16) . . ?
C1 Mo1 S1 85.42(18) . . ?
C2 Mo1 S2 86.61(16) . . ?
C1 Mo1 S2 130.84(16) . . ?
S1 Mo1 S2 81.73(4) . . ?
C2 Mo1 P2 79.68(16) . . ?
C1 Mo1 P2 134.85(16) . . ?
S1 Mo1 P2 128.61(5) . . ?
S2 Mo1 P2 87.67(4) . . ?
C2 Mo1 P1 111.82(16) . . ?
C1 Mo1 P1 74.22(16) . . ?
S1 Mo1 P1 90.74(4) . . ?
S2 Mo1 P1 152.53(5) . . ?
P2 Mo1 P1 76.46(4) . . ?
C3 S1 Mo1 108.95(18) . . ?
C7 S2 Mo1 108.39(17) . . ?
C5 S3 C4 98.6(3) . . ?
C5' S3' C6 98(3) . . ?
C29 P1 C9 106.1(2) . . ?
C29 P1 C23 105.5(2) . . ?
C9 P1 C23 99.3(2) . . ?
C29 P1 Mo1 113.33(15) . . ?
C9 P1 Mo1 110.80(16) . . ?
C23 P1 Mo1 120.19(18) . . ?
C16 P2 C10 102.0(2) . . ?
C16 P2 C8 105.8(2) . . ?
C10 P2 C8 100.7(2) . . ?
C16 P2 Mo1 119.71(17) . . ?
C10 P2 Mo1 115.55(15) . . ?
C8 P2 Mo1 111.00(15) . . ?
O1 C1 Mo1 178.0(6) . . ?
O2 C2 Mo1 174.0(5) . . ?
C7 C3 C4 125.9(5) . . ?
C7 C3 S1 120.3(4) . . ?
C4 C3 S1 113.7(4) . . ?
C3 C4 C5' 120(3) . . ?
C3 C4 S3 113.3(4) . . ?
C3 C4 H4A 108.9 . . ?
S3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
S3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 S3 110.4(4) . . ?
C6 C5 H5A 109.6 . . ?
S3 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
S3 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C4 C5' S3' 106.0(19) . . ?
C4 C5' H5'1 110.5 . . ?
S3' C5' H5'1 110.5 . . ?
C4 C5' H5'2 110.5 . . ?
S3' C5' H5'2 110.5 . . ?
H5'1 C5' H5'2 108.7 . . ?
C5 C6 C7 114.9(5) . . ?
C7 C6 S3' 107.8(8) . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C3 C7 C6 124.3(5) . . ?
C3 C7 S2 120.2(4) . . ?
C6 C7 S2 115.5(4) . . ?
C9 C8 P2 105.7(3) . . ?
C9 C8 H8A 110.6 . . ?
P2 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
P2 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C8 C9 P1 107.0(3) . . ?
C8 C9 H9A 110.3 . . ?
P1 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
P1 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C15 C10 C11 119.0(4) . . ?
C15 C10 P2 118.7(4) . . ?
C11 C10 P2 122.3(4) . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C10 121.0(5) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C22 C16 C17 118.8(5) . . ?
C22 C16 P2 122.5(4) . . ?
C17 C16 P2 118.7(4) . . ?
C19 C17 C16 120.6(5) . . ?
C19 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C19 C20 119.9(5) . . ?
C17 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C16 C22 C21 120.5(5) . . ?
C16 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C28 119.7(5) . . ?
C24 C23 P1 120.5(4) . . ?
C28 C23 P1 119.5(4) . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.2(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.5(6) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
C30 C29 C34 118.6(5) . . ?
C30 C29 P1 121.3(4) . . ?
C34 C29 P1 119.6(4) . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 120.7(5) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
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
Mo1 C2 1.978(4) . ?
Mo1 C1 1.979(5) . ?
Mo1 S1 2.3614(14) . ?
Mo1 S2 2.3856(14) . ?
Mo1 P2 2.4739(14) . ?
Mo1 P1 2.4839(14) . ?
S1 C3 1.744(5) . ?
S2 C7 1.740(5) . ?
S3 C5 1.804(6) . ?
S3 C4 1.810(6) . ?
S3' C5' 1.80(2) . ?
S3' C6 1.94(2) . ?
P1 C29 1.822(5) . ?
P1 C9 1.836(5) . ?
P1 C23 1.841(5) . ?
P2 C16 1.821(5) . ?
P2 C10 1.832(5) . ?
P2 C8 1.848(5) . ?
O1 C1 1.144(6) . ?
O2 C2 1.140(6) . ?
C3 C7 1.350(7) . ?
C3 C4 1.494(7) . ?
C4 C5' 1.50(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.502(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C6 C7 1.508(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.515(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.388(6) . ?
C10 C11 1.391(7) . ?
C11 C12 1.387(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C22 1.381(7) . ?
C16 C17 1.403(7) . ?
C17 C19 1.376(7) . ?
C17 H17 0.9500 . ?
C19 C20 1.378(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.365(8) . ?
C23 C28 1.403(7) . ?
C24 C25 1.394(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.381(7) . ?
C29 C34 1.387(7) . ?
C30 C31 1.387(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
