#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/57/4085795.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_4085795
loop_
_publ_author_name
'Esteruelas, Miguel A.'
'Oliván, Montserrat'
'Vélez, Andrea'
_publ_section_title
;
 POP--Rhodium-Promoted C--H and B--H Bond Activation and C--B Bond
 Formation
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1911
_journal_paper_doi               10.1021/acs.organomet.5b00176
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C45 H56 F O P2 Rh'
_chemical_formula_weight         796.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 114.323(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8790(17)
_cell_length_b                   14.547(2)
_cell_length_c                   12.9966(18)
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2046.5(5)
_computing_cell_refinement       'APEX2 v2008.4-0, Bruker AXS'
_computing_data_collection       'APEX2 v2008.4-0, Bruker AXS'
_computing_data_reduction
;
  SAINT-Bruker integration program embedded in APEX2 v2008.4-0, Bruker AXS
;
_computing_molecular_graphics    'XP, SHELXTL v. 6.1 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.1 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22891
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7388
_exptl_absorpt_process_details
;
Absorption correction performed with SADABS program. This is based on the
method of Blessing: Blessing, R. H., Acta Crystallogr., Sect. A 1995, 51, 33.

SADABS: Area-Detector Absorption Correction. Bruker-AXS 
within SAINT+ package, v. 6.1 (2000).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.248
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²+4.0056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                4595
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00176_si_002.cif
_cod_data_source_block           5-enrique227p21m
_cod_depositor_comments
'Adding full bibliography for 4085793--4085797.cif.'
_cod_original_cell_volume        2046.6(5)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4085795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.86739(3) 0.7500 0.70835(2) 0.01567(10) Uani 1 2 d S . .
P1 P 0.83527(6) 0.59729(5) 0.68671(6) 0.01692(15) Uani 1 1 d . . .
O1 O 0.7633(3) 0.7500 0.5244(2) 0.0177(5) Uani 1 2 d S . .
F1B F 0.7868(7) 0.7500 0.9179(7) 0.040(3) Uani 0.351(9) 2 d SP A 1
F1A F 1.1565(4) 0.7500 0.8642(4) 0.0387(14) Uani 0.649(9) 2 d SP A 2
C1 C 0.9617(4) 0.7500 0.8756(3) 0.0198(8) Uani 1 2 d S A .
C2 C 0.9082(4) 0.7500 0.9524(4) 0.0244(8) Uani 1 2 d S . .
H6A H 0.8206 0.7500 0.9234 0.029 Uiso 0.649(9) 2 calc SPR A 2
C3 C 0.9741(5) 0.7500 1.0693(4) 0.0308(10) Uani 1 2 d S A .
H3 H 0.9318 0.7500 1.1174 0.037 Uiso 1 2 calc SR . .
C4 C 1.1014(5) 0.7500 1.1141(4) 0.0341(11) Uani 1 2 d S . .
H4 H 1.1479 0.7500 1.1936 0.041 Uiso 1 2 calc SR A .
C5 C 1.1609(4) 0.7500 1.0421(4) 0.0328(10) Uani 1 2 d S A .
H5 H 1.2486 0.7500 1.0715 0.039 Uiso 1 2 calc SR . .
C6 C 1.0909(4) 0.7500 0.9269(4) 0.0267(9) Uani 1 2 d S . .
H6B H 1.1336 0.7500 0.8790 0.032 Uiso 0.351(9) 2 calc SPR A 1
C7 C 0.7341(2) 0.66632(18) 0.4655(2) 0.0161(5) Uani 1 1 d . . .
C8 C 0.7660(2) 0.58665(19) 0.5321(2) 0.0181(5) Uani 1 1 d . . .
C9 C 0.7439(3) 0.50198(19) 0.4762(2) 0.0214(6) Uani 1 1 d . . .
H9 H 0.7664 0.4468 0.5189 0.026 Uiso 1 1 calc R . .
C10 C 0.6895(3) 0.4974(2) 0.3593(2) 0.0220(6) Uani 1 1 d . . .
H10 H 0.6748 0.4394 0.3224 0.026 Uiso 1 1 calc R . .
C11 C 0.6565(2) 0.5776(2) 0.2966(2) 0.0200(5) Uani 1 1 d . . .
H11 H 0.6176 0.5738 0.2165 0.024 Uiso 1 1 calc R . .
C12 C 0.6791(2) 0.66394(18) 0.3480(2) 0.0161(5) Uani 1 1 d . . .
C13 C 0.6440(3) 0.7500 0.2750(3) 0.0174(7) Uani 1 2 d S . .
C14 C 0.5032(4) 0.7500 0.2036(3) 0.0235(8) Uani 1 2 d S . .
H14A H 0.4800 0.6951 0.1556 0.035 Uiso 0.50 1 calc PR . .
H14B H 0.4799 0.8052 0.1562 0.035 Uiso 0.50 1 calc PR . .
H14C H 0.4602 0.7497 0.2538 0.035 Uiso 1 2 calc SR . .
C15 C 0.7123(4) 0.7500 0.1965(3) 0.0249(8) Uani 1 2 d S . .
H15A H 0.8013 0.7432 0.2417 0.037 Uiso 0.50 1 calc PR . .
H15B H 0.6965 0.8081 0.1546 0.037 Uiso 0.50 1 calc PR . .
H15C H 0.6826 0.6987 0.1431 0.037 Uiso 0.50 1 calc PR . .
C16 C 0.7133(3) 0.5541(2) 0.7296(3) 0.0256(6) Uani 1 1 d . . .
H16 H 0.7454 0.5628 0.8131 0.031 Uiso 1 1 calc R . .
C17 C 0.6773(3) 0.4527(2) 0.7065(3) 0.0344(7) Uani 1 1 d . . .
H17A H 0.6153 0.4376 0.7354 0.052 Uiso 1 1 calc R . .
H17B H 0.7506 0.4142 0.7443 0.052 Uiso 1 1 calc R . .
H17C H 0.6430 0.4413 0.6250 0.052 Uiso 1 1 calc R . .
C18 C 0.5994(3) 0.6147(3) 0.6770(4) 0.0512(12) Uani 1 1 d . . .
H18A H 0.5605 0.6045 0.5953 0.077 Uiso 1 1 calc R . .
H18B H 0.6236 0.6794 0.6923 0.077 Uiso 1 1 calc R . .
H18C H 0.5407 0.5994 0.7098 0.077 Uiso 1 1 calc R . .
C19 C 0.9532(3) 0.5054(2) 0.7342(3) 0.0241(6) Uani 1 1 d . . .
H19 H 0.9127 0.4457 0.7012 0.029 Uiso 1 1 calc R . .
C20 C 1.0548(3) 0.5244(3) 0.6942(3) 0.0371(8) Uani 1 1 d . . .
H20A H 1.0961 0.5824 0.7269 0.056 Uiso 1 1 calc R . .
H20B H 1.0185 0.5290 0.6116 0.056 Uiso 1 1 calc R . .
H20C H 1.1151 0.4742 0.7182 0.056 Uiso 1 1 calc R . .
C21 C 1.0064(3) 0.4985(2) 0.8630(3) 0.0343(7) Uani 1 1 d . . .
H21A H 1.0711 0.4513 0.8889 0.051 Uiso 1 1 calc R . .
H21B H 0.9405 0.4817 0.8864 0.051 Uiso 1 1 calc R . .
H21C H 1.0416 0.5579 0.8963 0.051 Uiso 1 1 calc R . .
C22 C 0.2986(4) 0.7500 0.5737(5) 0.0344(11) Uani 1 2 d S . .
H22 H 0.3863 0.7500 0.6075 0.041 Uiso 1 2 calc SR . .
C23 C 0.2337(5) 0.7500 0.6409(4) 0.0318(10) Uani 1 2 d S . .
H23 H 0.2771 0.7500 0.7208 0.038 Uiso 1 2 calc SR . .
C24 C 0.1059(5) 0.7500 0.5926(4) 0.0320(10) Uani 1 2 d S . .
H24 H 0.0612 0.7500 0.6386 0.038 Uiso 1 2 calc SR . .
C25 C 0.0444(5) 0.7500 0.4766(4) 0.0385(11) Uani 1 2 d S . .
H25 H -0.0434 0.7500 0.4428 0.046 Uiso 1 2 calc SR . .
C26 C 0.1082(5) 0.7500 0.4087(4) 0.0371(11) Uani 1 2 d S . .
H26 H 0.0647 0.7500 0.3288 0.045 Uiso 1 2 calc SR . .
C27 C 0.2358(5) 0.7500 0.4575(5) 0.0342(11) Uani 1 2 d S . .
H27 H 0.2803 0.7500 0.4113 0.041 Uiso 1 2 calc SR . .
C28 C 0.6069(6) 0.4319(4) 0.0389(6) 0.053(2) Uiso 0.50 1 d PG B -1
H28 H 0.6795 0.3957 0.0592 0.064 Uiso 0.50 1 calc PR B -1
C29 C 0.5090(7) 0.4001(3) 0.0613(6) 0.073(3) Uiso 0.50 1 d PG B -1
H29 H 0.5146 0.3423 0.0970 0.088 Uiso 0.50 1 calc PR B -1
C30 C 0.4028(6) 0.4531(4) 0.0317(6) 0.053(2) Uiso 0.50 1 d PG B -1
H30 H 0.3359 0.4314 0.0470 0.064 Uiso 0.50 1 calc PR B -1
C31 C 0.3946(5) 0.5378(4) -0.0205(5) 0.0405(17) Uiso 0.50 1 d PG B -1
H31 H 0.3220 0.5740 -0.0408 0.049 Uiso 0.50 1 calc PR B -1
C32 C 0.4926(6) 0.5695(3) -0.0429(5) 0.058(2) Uiso 0.50 1 d PG B -1
H32 H 0.4869 0.6274 -0.0786 0.070 Uiso 0.50 1 calc PR B -1
C33 C 0.5987(5) 0.5166(4) -0.0133(5) 0.0423(18) Uiso 0.50 1 d PG B -1
H33 H 0.6657 0.5383 -0.0286 0.051 Uiso 0.50 1 calc PR B -1
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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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
C1 Rh1 O1 179.90(14) . .
C1 Rh1 P1 97.26(2) . 4_575
O1 Rh1 P1 82.73(2) . 4_575
C1 Rh1 P1 97.26(2) . .
O1 Rh1 P1 82.73(2) . .
P1 Rh1 P1 161.13(4) 4_575 .
C8 P1 C19 103.91(13) . .
C8 P1 C16 104.21(14) . .
C19 P1 C16 103.42(14) . .
C8 P1 Rh1 101.31(9) . .
C19 P1 Rh1 127.27(10) . .
C16 P1 Rh1 114.09(10) . .
C7 O1 C7 120.3(3) 4_575 .
C7 O1 Rh1 119.76(14) 4_575 .
C7 O1 Rh1 119.76(14) . .
C2 C1 C6 113.3(4) . .
C2 C1 Rh1 124.5(3) . .
C6 C1 Rh1 122.2(3) . .
F1B C2 C1 121.0(5) . .
F1B C2 C3 114.5(5) . .
C1 C2 C3 124.5(4) . .
F1B C2 H6A 3.2 . .
C1 C2 H6A 117.7 . .
C3 C2 H6A 117.7 . .
C4 C3 C2 119.1(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 119.4(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 119.0(4) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
F1A C6 C5 114.7(4) . .
F1A C6 C1 120.6(4) . .
C5 C6 C1 124.7(4) . .
F1A C6 H6B 2.9 . .
C5 C6 H6B 117.7 . .
C1 C6 H6B 117.7 . .
C12 C7 C8 122.8(2) . .
C12 C7 O1 121.3(2) . .
C8 C7 O1 115.9(2) . .
C9 C8 C7 117.5(2) . .
C9 C8 P1 123.1(2) . .
C7 C8 P1 119.4(2) . .
C10 C9 C8 121.0(3) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C11 C10 C9 119.7(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 121.6(3) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C7 C12 C11 117.3(2) . .
C7 C12 C13 123.2(2) . .
C11 C12 C13 119.5(2) . .
C12 C13 C12 110.7(3) 4_575 .
C12 C13 C14 109.0(2) 4_575 .
C12 C13 C14 109.0(2) . .
C12 C13 C15 109.2(2) 4_575 .
C12 C13 C15 109.2(2) . .
C14 C13 C15 109.7(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C18 C16 C17 110.3(3) . .
C18 C16 P1 109.1(2) . .
C17 C16 P1 117.1(2) . .
C18 C16 H16 106.6 . .
C17 C16 H16 106.6 . .
P1 C16 H16 106.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C21 111.0(3) . .
C20 C19 P1 110.6(2) . .
C21 C19 P1 109.1(2) . .
C20 C19 H19 108.7 . .
C21 C19 H19 108.7 . .
P1 C19 H19 108.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 120.0(5) . .
C27 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 120.4(5) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 119.0(4) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C24 C25 C26 121.0(5) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C27 119.6(5) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C26 C27 C22 119.9(5) . .
C26 C27 H27 120.1 . .
C22 C27 H27 120.1 . .
C29 C28 C33 120.0 . .
C29 C28 H28 120.0 . .
C33 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C1 1.994(4) .
Rh1 O1 2.193(3) .
Rh1 P1 2.2520(8) 4_575
Rh1 P1 2.2520(8) .
P1 C8 1.837(3) .
P1 C19 1.849(3) .
P1 C16 1.863(3) .
O1 C7 1.403(3) 4_575
O1 C7 1.403(3) .
F1B C2 1.322(9) .
F1A C6 1.338(6) .
C1 C2 1.387(6) .
C1 C6 1.399(6) .
C2 C3 1.392(6) .
C2 H6A 0.9500 .
C3 C4 1.379(7) .
C3 H3 0.9500 .
C4 C5 1.387(7) .
C4 H4 0.9500 .
C5 C6 1.381(6) .
C5 H5 0.9500 .
C6 H6B 0.9500 .
C7 C12 1.392(4) .
C7 C8 1.402(4) .
C8 C9 1.399(4) .
C9 C10 1.386(4) .
C9 H9 0.9500 .
C10 C11 1.384(4) .
C10 H10 0.9500 .
C11 C12 1.396(4) .
C11 H11 0.9500 .
C12 C13 1.521(3) .
C13 C12 1.521(3) 4_575
C13 C14 1.543(5) .
C13 C15 1.544(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.521(5) .
C16 C17 1.531(4) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.523(4) .
C19 C21 1.530(4) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.382(7) .
C22 C23 1.382(7) .
C22 H22 0.9500 .
C23 C24 1.383(7) .
C23 H23 0.9500 .
C24 C25 1.378(7) .
C24 H24 0.9500 .
C25 C26 1.381(7) .
C25 H25 0.9500 .
C26 C27 1.381(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 C33 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 H33 0.9500 .
