#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:49:23 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/02/4350243.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_4350243
loop_
_publ_author_name
'Cheng, Tan-Yun'
'Szalda, David J.'
'Zhang, Jie'
'Bullock, R. Morris'
_publ_section_title
;
 Synthesis and structure of CpMo(CO)(dppe)H and its oxidation by Ph3C+.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4712
_journal_page_last               4720
_journal_paper_doi               10.1021/ic060111k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
; 
'(C32 H30 O1 P2  Mo1), (C7 H8)' 
;
_chemical_formula_sum            'C39 H38 Mo O P2'
_chemical_formula_weight         680.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.65(2)
_cell_angle_beta                 105.50(2)
_cell_angle_gamma                96.43(2)
_cell_formula_units_Z            2
_cell_length_a                   10.830(3)
_cell_length_b                   11.307(3)
_cell_length_c                   14.309(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1658.3(8)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'XCAD4VAX (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2650
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7590
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.93111
_exptl_absorpt_correction_T_min  0.91010
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Sheldrick, G. M., 1994, SHELXL Version 5, Siemens Analytical Instruments,
 Inc., Madison WI

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .17
_refine_diff_density_max         0.618
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.2393
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0690P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                3322
_reflns_number_total             7590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060111ksi20060119_101922.cif
_cod_data_source_block           tanyun
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'GAUSSIAN' was
changed to 'gaussian' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4350243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mo Mo 0.16146(6) 0.16404(5) 0.23708(4) 0.03967(19) Uani 1 1 d .
H1 H 0.140(6) 0.071(5) 0.154(4) 0.063(18) Uiso 1 1 d .
C1 C 0.3298(7) 0.1166(6) 0.2573(5) 0.0508(17) Uani 1 1 d .
O1 O 0.4326(5) 0.0881(5) 0.2684(4) 0.0795(16) Uani 1 1 d .
P1 P 0.03642(16) -0.02299(13) 0.24034(11) 0.0379(4) Uani 1 1 d .
C11 C -0.1379(6) -0.0440(5) 0.1785(4) 0.0423(15) Uani 1 1 d .
C12 C -0.1774(7) -0.0486(6) 0.0791(5) 0.0558(18) Uani 1 1 d .
H12 H -0.1153 -0.0386 0.0455 0.060(4) Uiso 1 1 calc R
C13 C -0.3060(8) -0.0676(7) 0.0273(6) 0.075(2) Uani 1 1 d .
H13 H -0.3303 -0.0713 -0.0406 0.060(4) Uiso 1 1 calc R
C14 C -0.3976(7) -0.0807(7) 0.0756(6) 0.074(2) Uani 1 1 d .
H14 H -0.4850 -0.0937 0.0410 0.060(4) Uiso 1 1 calc R
C15 C -0.3615(8) -0.0750(8) 0.1735(7) 0.081(3) Uani 1 1 d .
H15 H -0.4244 -0.0823 0.2067 0.060(4) Uiso 1 1 calc R
C16 C -0.2334(7) -0.0584(7) 0.2251(5) 0.069(2) Uani 1 1 d .
H16 H -0.2103 -0.0567 0.2927 0.060(4) Uiso 1 1 calc R
C21 C 0.0765(6) -0.1651(5) 0.1886(4) 0.0388(14) Uani 1 1 d .
C22 C -0.0027(7) -0.2731(5) 0.1834(5) 0.0600(19) Uani 1 1 d .
H22 H -0.0755 -0.2722 0.2061 0.060(4) Uiso 1 1 calc R
C23 C 0.0253(10) -0.3815(6) 0.1451(6) 0.076(2) Uani 1 1 d .
H23 H -0.0290 -0.4527 0.1416 0.060(4) Uiso 1 1 calc R
C24 C 0.1326(9) -0.3844(6) 0.1125(6) 0.076(3) Uani 1 1 d .
H24 H 0.1521 -0.4573 0.0874 0.060(4) Uiso 1 1 calc R
C25 C 0.2111(8) -0.2791(7) 0.1170(5) 0.069(2) Uani 1 1 d .
H25 H 0.2842 -0.2808 0.0947 0.060(4) Uiso 1 1 calc R
C26 C 0.1834(7) -0.1711(5) 0.1540(4) 0.0501(17) Uani 1 1 d .
H26 H 0.2376 -0.1005 0.1558 0.060(4) Uiso 1 1 calc R
C10 C 0.0423(6) -0.0528(5) 0.3661(4) 0.0472(16) Uani 1 1 d .
H101 H -0.0259 -0.0187 0.3872 0.060(4) Uiso 1 1 calc R
H102 H 0.0293 -0.1390 0.3670 0.060(4) Uiso 1 1 calc R
C20 C 0.1728(6) 0.0034(5) 0.4344(4) 0.0441(15) Uani 1 1 d .
H201 H 0.2386 -0.0439 0.4237 0.060(4) Uiso 1 1 calc R
H202 H 0.1713 0.0047 0.5020 0.060(4) Uiso 1 1 calc R
P2 P 0.21163(15) 0.15743(13) 0.41121(11) 0.0383(4) Uani 1 1 d .
C31 C 0.1194(6) 0.2436(5) 0.4782(4) 0.0383(14) Uani 1 1 d .
C32 C 0.1748(7) 0.3179(6) 0.5669(5) 0.0522(17) Uani 1 1 d .
H32 H 0.2630 0.3231 0.5974 0.060(4) Uiso 1 1 calc R
C33 C 0.0999(8) 0.3850(6) 0.6110(5) 0.066(2) Uani 1 1 d .
H33 H 0.1390 0.4369 0.6694 0.060(4) Uiso 1 1 calc R
C34 C -0.0305(9) 0.3753(6) 0.5694(6) 0.066(2) Uani 1 1 d .
H34 H -0.0803 0.4190 0.6001 0.060(4) Uiso 1 1 calc R
C35 C -0.0865(7) 0.3022(6) 0.4837(5) 0.0610(19) Uani 1 1 d .
H35 H -0.1754 0.2956 0.4551 0.060(4) Uiso 1 1 calc R
C36 C -0.0134(7) 0.2374(6) 0.4382(5) 0.0524(17) Uani 1 1 d .
H36 H -0.0540 0.1877 0.3789 0.060(4) Uiso 1 1 calc R
C41 C 0.3780(6) 0.2040(5) 0.4895(4) 0.0446(15) Uani 1 1 d .
C42 C 0.4335(7) 0.1450(7) 0.5660(5) 0.0604(19) Uani 1 1 d .
H42 H 0.3869 0.0777 0.5791 0.060(4) Uiso 1 1 calc R
C43 C 0.5577(8) 0.1866(8) 0.6224(6) 0.075(2) Uani 1 1 d .
H43 H 0.5943 0.1456 0.6732 0.060(4) Uiso 1 1 calc R
C44 C 0.6293(7) 0.2838(8) 0.6079(6) 0.072(2) Uani 1 1 d .
H44 H 0.7131 0.3103 0.6480 0.060(4) Uiso 1 1 calc R
C45 C 0.5762(7) 0.3419(7) 0.5335(6) 0.066(2) Uani 1 1 d .
H45 H 0.6246 0.4091 0.5221 0.060(4) Uiso 1 1 calc R
C46 C 0.4508(7) 0.3038(6) 0.4735(5) 0.0590(18) Uani 1 1 d .
H46 H 0.4160 0.3454 0.4226 0.060(4) Uiso 1 1 calc R
C2 C 0.094(2) 0.2620(14) 0.0988(10) 0.044(4) Uiso 0.50 1 d P
C3 C 0.2165(16) 0.3294(15) 0.1644(16) 0.045(4) Uiso 0.50 1 d P
C4 C 0.182(2) 0.3731(13) 0.2548(13) 0.051(4) Uiso 0.50 1 d P
C5 C 0.055(2) 0.3344(14) 0.2444(13) 0.036(3) Uiso 0.50 1 d P
C6 C -0.0027(15) 0.2657(13) 0.1508(16) 0.045(3) Uiso 0.50 1 d P
C2' C 0.037(2) 0.2546(14) 0.1148(15) 0.055(4) Uiso 0.50 1 d P
C3' C 0.166(2) 0.2962(16) 0.1266(14) 0.044(3) Uiso 0.50 1 d P
C4' C 0.2253(15) 0.3656(14) 0.2250(16) 0.049(4) Uiso 0.50 1 d P
C5' C 0.121(3) 0.3634(15) 0.2704(12) 0.053(4) Uiso 0.50 1 d P
C6' C 0.001(2) 0.2949(19) 0.202(2) 0.062(4) Uiso 0.50 1 d P
C51' C 0.664(3) 0.588(2) 0.051(2) 0.168(16) Uani 0.50 1 d P
C51 C 0.6454(13) 0.524(2) 0.1143(13) 0.162(7) Uani 1 1 d .
C52 C 0.6778(12) 0.4100(17) 0.1165(9) 0.126(4) Uani 1 1 d .
C53' C 0.662(3) 0.242(2) 0.181(3) 0.174(17) Uani 0.50 1 d P
C53 C 0.6387(14) 0.3406(19) 0.1847(15) 0.160(6) Uani 1 1 d .
C54 C 0.5775(16) 0.388(3) 0.2484(14) 0.186(10) Uani 1 1 d .
C55 C 0.560(2) 0.501(3) 0.245(2) 0.222(15) Uani 1 1 d .
C56 C 0.580(2) 0.585(2) 0.180(2) 0.200(11) Uani 1 1 d .
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'
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_publ_flag
C1 Mo C3' 101.2(5) ?
C1 Mo C2' 132.3(8) ?
C3' Mo C2' 34.8(6) ?
C1 Mo C4 109.2(6) ?
C1 Mo C3 93.0(4) ?
C4 Mo C3 37.2(6) ?
C1 Mo C4' 96.3(5) ?
C3' Mo C4' 36.8(5) ?
C2' Mo C4' 60.2(5) ?
C1 Mo C5 142.6(6) ?
C4 Mo C5 33.7(6) ?
C3 Mo C5 59.7(5) ?
C1 Mo C5' 125.2(7) ?
C3' Mo C5' 59.1(5) ?
C2' Mo C5' 59.0(6) ?
C4' Mo C5' 35.8(6) ?
P2 Mo C1 81.3(2) y
C1 Mo C2 115.0(6) ?
P1 Mo P2 78.4(1) y
C4 Mo C2 59.4(5) ?
C3 Mo C2 36.5(5) ?
C5 Mo C2 58.6(5) ?
C1 Mo C6 150.0(6) ?
C3' Mo C6 49.2(5) ?
C2' Mo C6 18.6(5) ?
C4 Mo C6 57.6(5) ?
C3 Mo C6 59.9(5) ?
C5 Mo C6 34.7(5) ?
C5' Mo C6 49.6(6) ?
C2 Mo C6 35.4(5) ?
C1 Mo P1 100.23(19) y
C3' Mo P1 137.0(7) ?
C2' Mo P1 107.1(5) ?
C4 Mo P1 148.3(7) ?
C3 Mo P1 154.2(6) ?
C4' Mo P1 163.4(4) ?
C5 Mo P1 115.3(5) ?
C5' Mo P1 129.9(7) ?
C2 Mo P1 117.9(6) ?
C6 Mo P1 100.8(3) ?
C1 Mo C6' 156.7(5) ?
C3' Mo C6' 59.1(5) ?
C2' Mo C6' 35.5(6) ?
C4' Mo C6' 60.5(6) ?
P2 Mo H1 131(2) y
C6 Mo C6' 18.2(5) ?
P1 Mo C6' 102.9(5) ?
C1 Mo H1 78(2) y
C3' Mo H1 85(2) ?
C2' Mo H1 80(2) ?
C4 Mo H1 134(2) ?
C3 Mo H1 99(2) ?
C4' Mo H1 120(2) ?
C5 Mo H1 127(2) ?
C5' Mo H1 139(2) ?
C2 Mo H1 76(2) ?
C6 Mo H1 92(2) ?
P1 Mo H1 63(2) y
C6' Mo H1 110(2) ?
O1 C1 Mo 179.0(6) ?
C11 P1 C21 99.7(3) ?
C11 P1 C10 103.0(3) ?
C21 P1 C10 100.6(3) ?
C11 P1 Mo 117.46(19) ?
C21 P1 Mo 119.9(2) ?
C10 P1 Mo 113.5(2) ?
C12 C11 C16 116.9(6) ?
C12 C11 P1 118.4(5) ?
C16 C11 P1 124.6(5) ?
C11 C12 C13 121.9(6) ?
C11 C12 H12 119.0 ?
C13 C12 H12 119.0 ?
C14 C13 C12 119.6(7) ?
C14 C13 H13 120.2 ?
C12 C13 H13 120.2 ?
C15 C14 C13 119.7(7) ?
C15 C14 H14 120.1 ?
C13 C14 H14 120.1 ?
C14 C15 C16 120.8(8) ?
C14 C15 H15 119.6 ?
C16 C15 H15 119.6 ?
C15 C16 C11 121.1(7) ?
C15 C16 H16 119.5 ?
C11 C16 H16 119.5 ?
C26 C21 C22 117.3(6) ?
C26 C21 P1 122.9(5) ?
C22 C21 P1 119.8(5) ?
C23 C22 C21 121.0(7) ?
C23 C22 H22 119.5 ?
C21 C22 H22 119.5 ?
C24 C23 C22 120.2(8) ?
C24 C23 H23 119.9 ?
C22 C23 H23 119.9 ?
C23 C24 C25 119.4(7) ?
C23 C24 H24 120.3 ?
C25 C24 H24 120.3 ?
C24 C25 C26 120.8(8) ?
C24 C25 H25 119.6 ?
C26 C25 H25 119.6 ?
C25 C26 C21 121.3(7) ?
C25 C26 H26 119.4 ?
C21 C26 H26 119.4 ?
C20 C10 P1 108.6(4) ?
C20 C10 H101 110.0 ?
P1 C10 H101 110.0 ?
C20 C10 H102 110.0 ?
P1 C10 H102 110.0 ?
H101 C10 H102 108.4 ?
C10 C20 P2 109.3(4) ?
C10 C20 H201 109.8 ?
P2 C20 H201 109.8 ?
C10 C20 H202 109.8 ?
P2 C20 H202 109.8 ?
H201 C20 H202 108.3 ?
C41 P2 C20 103.0(3) ?
C41 P2 C31 102.0(3) ?
C20 P2 C31 103.0(3) ?
C41 P2 Mo 120.0(2) ?
C20 P2 Mo 110.72(19) ?
C31 P2 Mo 116.15(19) ?
C32 C31 C36 116.7(6) ?
C32 C31 P2 123.8(5) ?
C36 C31 P2 119.5(4) ?
C31 C32 C33 120.6(7) ?
C31 C32 H32 119.7 ?
C33 C32 H32 119.7 ?
C34 C33 C32 120.7(7) ?
C34 C33 H33 119.7 ?
C32 C33 H33 119.7 ?
C35 C34 C33 119.6(7) ?
C35 C34 H34 120.2 ?
C33 C34 H34 120.2 ?
C34 C35 C36 120.4(7) ?
C34 C35 H35 119.8 ?
C36 C35 H35 119.8 ?
C35 C36 C31 122.0(6) ?
C35 C36 H36 119.0 ?
C31 C36 H36 119.0 ?
C46 C41 C42 118.2(6) ?
C46 C41 P2 119.0(5) ?
C42 C41 P2 122.8(5) ?
C43 C42 C41 119.3(7) ?
C43 C42 H42 120.3 ?
C41 C42 H42 120.3 ?
C44 C43 C42 123.1(7) ?
C44 C43 H43 118.5 ?
C42 C43 H43 118.5 ?
C43 C44 C45 118.1(7) ?
C43 C44 H44 120.9 ?
C45 C44 H44 120.9 ?
C44 C45 C46 121.5(7) ?
C44 C45 H45 119.3 ?
C46 C45 H45 119.3 ?
C41 C46 C45 119.8(6) ?
C41 C46 H46 120.1 ?
C45 C46 H46 120.1 ?
C6 C2 C3 107.8(11) ?
C6 C2 Mo 72.5(7) ?
C3 C2 Mo 70.7(7) ?
C2 C3 C4 103.7(12) ?
C2 C3 Mo 72.8(7) ?
C4 C3 Mo 71.0(7) ?
C5 C4 C3 110.3(13) ?
C5 C4 Mo 74.5(8) ?
C3 C4 Mo 71.8(7) ?
C4 C5 C6 109.7(13) ?
C4 C5 Mo 71.8(8) ?
C6 C5 Mo 73.0(7) ?
C5 C6 C2 108.5(12) ?
C5 C6 Mo 72.3(7) ?
C2 C6 Mo 72.1(7) ?
C3' C2' C6' 110.2(14) ?
C3' C2' Mo 71.8(8) ?
C6' C2' Mo 75.0(9) ?
C2' C3' C4' 110.3(13) ?
C2' C3' Mo 73.4(8) ?
C4' C3' Mo 73.2(7) ?
C5' C4' C3' 104.3(12) ?
C5' C4' Mo 72.8(8) ?
C3' C4' Mo 70.0(7) ?
C4' C5' C6' 110.1(13) ?
C4' C5' Mo 71.4(8) ?
C6' C5' Mo 73.2(8) ?
C2' C6' C5' 105.0(13) ?
C2' C6' Mo 69.5(8) ?
C5' C6' Mo 70.9(8) ?
C51' C51 C52 123(3) ?
C51' C51 C56 111(3) ?
C52 C51 C56 126(2) ?
C51 C52 C53 117.8(16) ?
C53' C53 C54 123(3) ?
C53' C53 C52 116(3) ?
C54 C53 C52 121(2) ?
C55 C54 C53 116(2) ?
C54 C55 C56 133(3) ?
C55 C56 C51 106(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo C1 1.916(8) y
Mo C3' 2.303(13) ?
Mo C2' 2.323(15) ?
Mo C4 2.328(15) ?
Mo C3 2.338(13) ?
Mo C4' 2.347(14) ?
Mo C5 2.361(12) ?
Mo C5' 2.365(15) ?
Mo C2 2.366(13) ?
Mo C6 2.371(13) ?
Mo P1 2.3923(18) y
Mo P2 2.4161(17) y
Mo H1 1.44(6) y
C1 O1 1.168(8) ?
P1 C11 1.834(6) ?
P1 C21 1.836(6) ?
P1 C10 1.855(6) ?
C11 C12 1.365(8) ?
C11 C16 1.376(9) ?
C12 C13 1.371(9) ?
C12 H12 0.9300 ?
C13 C14 1.357(10) ?
C13 H13 0.9300 ?
C14 C15 1.342(10) ?
C14 H14 0.9300 ?
C15 C16 1.366(10) ?
C15 H15 0.9300 ?
C16 H16 0.9300 ?
C21 C26 1.381(8) ?
C21 C22 1.393(8) ?
C22 C23 1.383(9) ?
C22 H22 0.9300 ?
C23 C24 1.365(11) ?
C23 H23 0.9300 ?
C24 C25 1.368(10) ?
C24 H24 0.9300 ?
C25 C26 1.370(8) ?
C25 H25 0.9300 ?
C26 H26 0.9300 ?
C10 C20 1.508(8) ?
C10 H101 0.9700 ?
C10 H102 0.9700 ?
C20 P2 1.835(6) ?
C20 H201 0.9700 ?
C20 H202 0.9700 ?
P2 C41 1.830(6) ?
P2 C31 1.838(6) ?
C31 C32 1.382(8) ?
C31 C36 1.388(8) ?
C32 C33 1.390(9) ?
C32 H32 0.9300 ?
C33 C34 1.364(10) ?
C33 H33 0.9300 ?
C34 C35 1.346(10) ?
C34 H34 0.9300 ?
C35 C36 1.373(9) ?
C35 H35 0.9300 ?
C36 H36 0.9300 ?
C41 C46 1.380(9) ?
C41 C42 1.384(8) ?
C42 C43 1.368(9) ?
C42 H42 0.9300 ?
C43 C44 1.341(10) ?
C43 H43 0.9300 ?
C44 C45 1.347(10) ?
C44 H44 0.9300 ?
C45 C46 1.388(9) ?
C45 H45 0.9300 ?
C46 H46 0.9300 ?
C2 C6 1.44(2) ?
C2 C3 1.47(2) ?
C3 C4 1.49(2) ?
C4 C5 1.36(2) ?
C5 C6 1.41(2) ?
C2' C3' 1.38(2) ?
C2' C6' 1.44(3) ?
C3' C4' 1.47(2) ?
C4' C5' 1.45(2) ?
C5' C6' 1.47(2) ?
C51' C51 1.27(3) ?
C51 C52 1.37(2) ?
C51 C56 1.47(3) ?
C52 C53 1.44(2) ?
C53' C53 1.17(2) ?
C53 C54 1.36(2) ?
C54 C55 1.32(3) ?
C55 C56 1.44(3) ?
