#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:49:30 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303556 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/50/7135097.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_7135097
loop_
_publ_author_name
'Kopp, Richard O.'
'Rigo, Massimo'
'Groth, Lucie J.'
'Coles, Nathan T.'
'Neale, Samuel E.'
'Frank, Samantha'
'Ernst, Moritz J.'
'Weber, Manuela'
'Müller, Christian'
_publ_section_title
;
 Dynamic activation of alcohols by an electrophilic phosphinine.
;
_journal_issue                   94
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18625
_journal_page_last               18628
_journal_paper_doi               10.1039/d5cc05302a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C18 H21 F6 O P Si'
_chemical_formula_sum            'C18 H21 F6 O P Si'
_chemical_formula_weight         426.41
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-11
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-11 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.695(2)
_cell_angle_beta                 109.345(2)
_cell_angle_gamma                114.430(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0771(6)
_cell_length_b                   10.5675(6)
_cell_length_c                   11.3486(6)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.40
_cell_volume                     1014.09(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         2.167
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1583 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.7983.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.462
_exptl_crystal_size_min          0.282
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0424P)²+0.3561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4581
_reflns_number_total             4826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05302a2.cif
_cod_data_source_block           rok4572_mje
_cod_depositor_comments
'Adding full bibliography for 7135096--7135097.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7135097
_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_max   0.932
_shelx_estimated_absorpt_t_min   0.867
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
P1 P 0.74103(3) 0.88503(3) 0.47463(3) 0.01931(8) Uani 1 1 d . . . . .
H1 H 0.8159(17) 1.0051(15) 0.4465(14) 0.024(3) Uiso 1 1 d . . . . .
Si1 Si 0.60183(4) 0.75706(3) 0.18568(3) 0.02425(9) Uani 1 1 d . . . . .
F2 F 0.36143(10) 0.68544(9) 0.69298(8) 0.03891(19) Uani 1 1 d . . . . .
F1 F 0.40709(11) 0.90049(10) 0.68265(9) 0.0423(2) Uani 1 1 d . . . . .
F3 F 0.58648(10) 0.85626(10) 0.81108(7) 0.03861(19) Uani 1 1 d . . . . .
F5 F 0.89353(10) 1.13708(8) 0.66388(8) 0.0418(2) Uani 1 1 d . . . . .
F4 F 0.71378(11) 1.10204(8) 0.73876(9) 0.0412(2) Uani 1 1 d . . . . .
F6 F 0.87410(10) 1.01206(9) 0.80594(8) 0.0403(2) Uani 1 1 d . . . . .
O1 O 0.88381(9) 0.84377(8) 0.51736(8) 0.02314(17) Uani 1 1 d . . . . .
C1 C 0.57915(13) 0.76058(11) 0.34508(10) 0.0211(2) Uani 1 1 d . . . . .
C2 C 0.44647(13) 0.67365(11) 0.36831(11) 0.0216(2) Uani 1 1 d . . . . .
C3 C 0.42593(13) 0.69262(12) 0.48424(11) 0.0236(2) Uani 1 1 d . . . . .
H3 H 0.333392 0.623456 0.491413 0.028 Uiso 1 1 calc R U . . .
C4 C 0.53093(13) 0.80459(12) 0.58768(11) 0.0217(2) Uani 1 1 d . . . . .
C5 C 0.67785(13) 0.90991(11) 0.59405(10) 0.0216(2) Uani 1 1 d . . . . .
C11 C 0.85779(15) 0.70966(14) 0.55824(14) 0.0318(3) Uani 1 1 d . . . . .
H11A H 0.749995 0.634936 0.504856 0.038 Uiso 1 1 calc R U . . .
H11B H 0.867970 0.720859 0.648384 0.038 Uiso 1 1 calc R U . . .
C12 C 0.97653(19) 0.66779(17) 0.54514(18) 0.0448(4) Uani 1 1 d . . . . .
H12A H 0.964069 0.654582 0.455377 0.067 Uiso 1 1 calc R U . . .
H12B H 0.961079 0.578544 0.573800 0.067 Uiso 1 1 calc R U . . .
H12C H 1.082919 0.742579 0.597596 0.067 Uiso 1 1 calc R U . . .
C21 C 0.75367(16) 0.93628(14) 0.18783(13) 0.0333(3) Uani 1 1 d . . . . .
H21A H 0.767446 0.934793 0.106331 0.050 Uiso 1 1 calc R U . . .
H21B H 0.854357 0.960016 0.257854 0.050 Uiso 1 1 calc R U . . .
H21C H 0.718732 1.007876 0.200426 0.050 Uiso 1 1 calc R U . . .
C22 C 0.67603(18) 0.62706(15) 0.15875(14) 0.0370(3) Uani 1 1 d . . . . .
H22A H 0.593758 0.530010 0.145263 0.056 Uiso 1 1 calc R U . . .
H22B H 0.770170 0.645061 0.233688 0.056 Uiso 1 1 calc R U . . .
H22C H 0.703018 0.638015 0.083193 0.056 Uiso 1 1 calc R U . . .
C23 C 0.41189(16) 0.71929(17) 0.05388(12) 0.0361(3) Uani 1 1 d . . . . .
H23A H 0.370957 0.782297 0.076469 0.054 Uiso 1 1 calc R U . . .
H23B H 0.335053 0.619973 0.040901 0.054 Uiso 1 1 calc R U . . .
H23C H 0.429799 0.735731 -0.025028 0.054 Uiso 1 1 calc R U . . .
C31 C 0.30935(13) 0.55027(12) 0.26745(11) 0.0238(2) Uani 1 1 d . . . . .
C32 C 0.32670(15) 0.43752(13) 0.21834(12) 0.0289(2) Uani 1 1 d . . . . .
H32 H 0.427778 0.439912 0.246736 0.035 Uiso 1 1 calc R U . . .
C33 C 0.19667(18) 0.32101(14) 0.12771(13) 0.0368(3) Uani 1 1 d . . . . .
H33 H 0.209426 0.244458 0.094488 0.044 Uiso 1 1 calc R U . . .
C34 C 0.04911(18) 0.31678(15) 0.08610(13) 0.0420(3) Uani 1 1 d . . . . .
H34 H -0.039210 0.237872 0.023644 0.050 Uiso 1 1 calc R U . . .
C35 C 0.03030(16) 0.42750(15) 0.13551(14) 0.0395(3) Uani 1 1 d . . . . .
H35 H -0.071237 0.424153 0.107220 0.047 Uiso 1 1 calc R U . . .
C36 C 0.15926(14) 0.54379(14) 0.22644(13) 0.0299(3) Uani 1 1 d . . . . .
H36 H 0.145297 0.618982 0.260736 0.036 Uiso 1 1 calc R U . . .
C41 C 0.47299(14) 0.81225(14) 0.69379(12) 0.0276(2) Uani 1 1 d . . . . .
C51 C 0.78687(15) 1.03751(13) 0.69993(12) 0.0290(2) 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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 4.00 3.00 0.1540
-2.00 -1.00 1.00 0.2890
-2.00 3.00 -2.00 0.1870
-1.00 2.00 -4.00 0.1970
-1.00 1.00 4.00 0.0550
1.00 -1.00 -4.00 0.1410
2.00 1.00 -1.00 0.2650
2.00 -3.00 2.00 0.2040
3.00 -4.00 -3.00 0.1900
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
O1 P1 H1 96.8(6) . . ?
O1 P1 C1 111.86(5) . . ?
O1 P1 C5 114.89(5) . . ?
C1 P1 H1 113.6(6) . . ?
C5 P1 H1 111.2(6) . . ?
C5 P1 C1 108.36(5) . . ?
C21 Si1 C1 109.00(5) . . ?
C22 Si1 C1 110.96(6) . . ?
C22 Si1 C21 106.66(6) . . ?
C23 Si1 C1 110.20(6) . . ?
C23 Si1 C21 107.72(7) . . ?
C23 Si1 C22 112.15(7) . . ?
C11 O1 P1 118.73(7) . . ?
P1 C1 Si1 116.23(6) . . ?
C2 C1 P1 117.05(8) . . ?
C2 C1 Si1 126.72(8) . . ?
C1 C2 C3 124.84(10) . . ?
C1 C2 C31 121.12(10) . . ?
C3 C2 C31 114.03(9) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 C2 124.62(10) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C5 123.97(10) . . ?
C3 C4 C41 114.74(10) . . ?
C5 C4 C41 121.20(10) . . ?
C4 C5 P1 117.87(8) . . ?
C4 C5 C51 124.79(10) . . ?
C51 C5 P1 117.25(8) . . ?
O1 C11 H11A 109.9 . . ?
O1 C11 H11B 109.9 . . ?
O1 C11 C12 108.90(10) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 C2 121.11(10) . . ?
C32 C31 C36 119.04(11) . . ?
C36 C31 C2 119.76(11) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.42(12) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.07(13) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.94(12) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.34(13) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.17(13) . . ?
C35 C36 H36 119.9 . . ?
F2 C41 C4 112.34(10) . . ?
F1 C41 F2 105.90(10) . . ?
F1 C41 C4 111.60(10) . . ?
F3 C41 F2 105.74(10) . . ?
F3 C41 F1 106.95(10) . . ?
F3 C41 C4 113.78(10) . . ?
F5 C51 C5 110.91(10) . . ?
F4 C51 F5 106.07(10) . . ?
F4 C51 F6 105.97(10) . . ?
F4 C51 C5 113.80(10) . . ?
F6 C51 F5 104.86(10) . . ?
F6 C51 C5 114.48(10) . . ?
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
P1 H1 1.299(15) . ?
P1 O1 1.6037(8) . ?
P1 C1 1.7340(11) . ?
P1 C5 1.7284(11) . ?
Si1 C1 1.8975(11) . ?
Si1 C21 1.8715(13) . ?
Si1 C22 1.8712(14) . ?
Si1 C23 1.8643(13) . ?
F2 C41 1.3437(15) . ?
F1 C41 1.3395(15) . ?
F3 C41 1.3377(15) . ?
F5 C51 1.3513(15) . ?
F4 C51 1.3431(15) . ?
F6 C51 1.3482(16) . ?
O1 C11 1.4587(14) . ?
C1 C2 1.3933(15) . ?
C2 C3 1.4156(16) . ?
C2 C31 1.4970(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3815(16) . ?
C4 C5 1.4122(15) . ?
C4 C41 1.5144(15) . ?
C5 C51 1.4889(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.4830(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C32 1.3911(17) . ?
C31 C36 1.3977(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.3944(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.3911(18) . ?
C36 H36 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O1 C11 C12 158.59(11) . . . . ?
P1 C1 C2 C3 9.46(15) . . . . ?
P1 C1 C2 C31 -171.59(8) . . . . ?
P1 C5 C51 F5 20.70(14) . . . . ?
P1 C5 C51 F4 140.20(9) . . . . ?
P1 C5 C51 F6 -97.70(11) . . . . ?
Si1 C1 C2 C3 -170.64(9) . . . . ?
Si1 C1 C2 C31 8.32(16) . . . . ?
O1 P1 C1 Si1 -71.08(7) . . . . ?
O1 P1 C1 C2 108.83(9) . . . . ?
O1 P1 C5 C4 -107.39(9) . . . . ?
O1 P1 C5 C51 69.44(10) . . . . ?
C1 P1 O1 C11 -60.39(10) . . . . ?
C1 P1 C5 C4 18.52(10) . . . . ?
C1 P1 C5 C51 -164.64(9) . . . . ?
C1 C2 C3 C4 3.77(19) . . . . ?
C1 C2 C31 C32 61.97(15) . . . . ?
C1 C2 C31 C36 -121.53(13) . . . . ?
C2 C3 C4 C5 -4.33(18) . . . . ?
C2 C3 C4 C41 172.30(11) . . . . ?
C2 C31 C32 C33 177.73(11) . . . . ?
C2 C31 C36 C35 -178.10(11) . . . . ?
C3 C2 C31 C32 -118.97(12) . . . . ?
C3 C2 C31 C36 57.53(14) . . . . ?
C3 C4 C5 P1 -8.51(16) . . . . ?
C3 C4 C5 C51 174.91(11) . . . . ?
C3 C4 C41 F2 23.54(14) . . . . ?
C3 C4 C41 F1 -95.23(13) . . . . ?
C3 C4 C41 F3 143.64(11) . . . . ?
C4 C5 C51 F5 -162.71(11) . . . . ?
C4 C5 C51 F4 -43.20(17) . . . . ?
C4 C5 C51 F6 78.89(15) . . . . ?
C5 P1 O1 C11 63.70(10) . . . . ?
C5 P1 C1 Si1 161.25(6) . . . . ?
C5 P1 C1 C2 -18.84(10) . . . . ?
C5 C4 C41 F2 -159.73(11) . . . . ?
C5 C4 C41 F1 81.51(14) . . . . ?
C5 C4 C41 F3 -39.62(16) . . . . ?
C21 Si1 C1 P1 -25.29(8) . . . . ?
C21 Si1 C1 C2 154.80(10) . . . . ?
C22 Si1 C1 P1 91.87(8) . . . . ?
C22 Si1 C1 C2 -88.04(11) . . . . ?
C23 Si1 C1 P1 -143.31(7) . . . . ?
C23 Si1 C1 C2 36.79(12) . . . . ?
C31 C2 C3 C4 -175.25(11) . . . . ?
C31 C32 C33 C34 -0.10(19) . . . . ?
C32 C31 C36 C35 -1.52(18) . . . . ?
C32 C33 C34 C35 -0.7(2) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C34 C35 C36 C31 0.7(2) . . . . ?
C36 C31 C32 C33 1.20(18) . . . . ?
C41 C4 C5 P1 175.07(8) . . . . ?
C41 C4 C5 C51 -1.51(18) . . . . ?
