# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPPFY
_database_code_depnum_ccdc_archive 'CCDC 1497262'
_audit_update_record             
;
2016-08-02 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 P'
_chemical_formula_weight         426.46

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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'

_cell_length_a                   13.252(3)
_cell_length_b                   16.668(2)
_cell_length_c                   10.2556(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.378(14)
_cell_angle_gamma                90
_cell_volume                     2203.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16156
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      25.57

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            14169
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             3738
_reflns_number_gt                3146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+0.3578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0099(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3738
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.74755(3) 0.08368(3) 0.47086(5) 0.03564(19) Uani 1 1 d . . . . .
C1 C 0.73302(14) 0.01636(10) 0.34125(19) 0.0384(4) Uani 1 1 d . . . . .
C2 C 0.76291(13) -0.06782(10) 0.34131(19) 0.0373(4) Uani 1 1 d . . . . .
C3 C 0.81527(14) -0.12101(10) 0.4408(2) 0.0407(5) Uani 1 1 d . . . . .
H3A H 0.8380 -0.1034 0.5310 0.049 Uiso 1 1 calc R U . . .
C4 C 0.83338(15) -0.19906(11) 0.4065(2) 0.0482(5) Uani 1 1 d . . . . .
H4A H 0.8689 -0.2346 0.4741 0.058 Uiso 1 1 calc R U . . .
C5 C 0.80088(16) -0.22693(12) 0.2755(2) 0.0540(6) Uani 1 1 d . . . . .
H5A H 0.8138 -0.2810 0.2550 0.065 Uiso 1 1 calc R U . . .
C6 C 0.75016(16) -0.17633(12) 0.1759(2) 0.0499(5) Uani 1 1 d . . . . .
H6A H 0.7277 -0.1952 0.0865 0.060 Uiso 1 1 calc R U . . .
C7 C 0.73182(14) -0.09684(11) 0.2072(2) 0.0401(5) Uani 1 1 d . . . . .
C8 C 0.68317(14) -0.03197(11) 0.1218(2) 0.0402(5) Uani 1 1 d . . . . .
C9 C 0.63823(15) -0.02866(12) -0.0150(2) 0.0476(5) Uani 1 1 d . . . . .
H9A H 0.6382 -0.0748 -0.0694 0.057 Uiso 1 1 calc R U . . .
C10 C 0.59390(16) 0.04157(13) -0.0714(2) 0.0503(5) Uani 1 1 d . . . . .
H10A H 0.5634 0.0441 -0.1647 0.060 Uiso 1 1 calc R U . . .
C11 C 0.59391(16) 0.10945(12) 0.0093(2) 0.0494(5) Uani 1 1 d . . . . .
H11A H 0.5627 0.1576 -0.0303 0.059 Uiso 1 1 calc R U . . .
C12 C 0.63804(15) 0.10796(11) 0.1444(2) 0.0448(5) Uani 1 1 d . . . . .
H12A H 0.6376 0.1548 0.1971 0.054 Uiso 1 1 calc R U . . .
C13 C 0.68390(14) 0.03697(10) 0.2043(2) 0.0394(5) Uani 1 1 d . . . . .
C14 C 0.62911(14) 0.11420(10) 0.5162(2) 0.0387(4) Uani 1 1 d . . . . .
C15 C 0.53458(15) 0.10000(12) 0.4284(2) 0.0499(5) Uani 1 1 d . . . . .
H15A H 0.5315 0.0706 0.3482 0.060 Uiso 1 1 calc R U . . .
C16 C 0.44425(16) 0.12896(14) 0.4580(3) 0.0621(6) Uani 1 1 d . . . . .
H16A H 0.3795 0.1194 0.3973 0.075 Uiso 1 1 calc R U . . .
C17 C 0.44722(16) 0.17133(12) 0.5741(3) 0.0560(6) Uani 1 1 d . . . . .
H17A H 0.3849 0.1912 0.5929 0.067 Uiso 1 1 calc R U . . .
C18 C 0.54082(16) 0.18470(12) 0.6628(2) 0.0489(5) Uani 1 1 d . . . . .
H18A H 0.5431 0.2133 0.7436 0.059 Uiso 1 1 calc R U . . .
C19 C 0.63111(15) 0.15664(11) 0.6345(2) 0.0418(5) Uani 1 1 d . . . . .
H19A H 0.6955 0.1662 0.6960 0.050 Uiso 1 1 calc R U . . .
C20 C 0.80658(13) 0.17605(10) 0.43053(19) 0.0363(4) Uani 1 1 d . . . . .
C21 C 0.87658(15) 0.17201(11) 0.3484(2) 0.0458(5) Uani 1 1 d . . . . .
H21A H 0.8883 0.1223 0.3092 0.055 Uiso 1 1 calc R U . . .
C22 C 0.92917(16) 0.23977(12) 0.3235(2) 0.0495(5) Uani 1 1 d . . . . .
H22A H 0.9775 0.2363 0.2682 0.059 Uiso 1 1 calc R U . . .
C23 C 0.91152(16) 0.31268(12) 0.3790(2) 0.0483(5) Uani 1 1 d . . . . .
H23A H 0.9487 0.3590 0.3633 0.058 Uiso 1 1 calc R U . . .
C24 C 0.83980(16) 0.31793(11) 0.4570(2) 0.0483(5) Uani 1 1 d . . . . .
H24A H 0.8261 0.3683 0.4928 0.058 Uiso 1 1 calc R U . . .
C25 C 0.78790(15) 0.25014(10) 0.4832(2) 0.0426(5) Uani 1 1 d . . . . .
H25A H 0.7390 0.2541 0.5377 0.051 Uiso 1 1 calc R U . . .
C26 C 0.83150(14) 0.04316(10) 0.61940(19) 0.0364(4) Uani 1 1 d . . . . .
C27 C 0.93866(14) 0.04562(10) 0.6330(2) 0.0393(4) Uani 1 1 d . . . . .
H27A H 0.9669 0.0732 0.5685 0.047 Uiso 1 1 calc R U . . .
C28 C 1.00340(15) 0.00811(11) 0.7399(2) 0.0433(5) Uani 1 1 d . . . . .
H28A H 1.0764 0.0103 0.7497 0.052 Uiso 1 1 calc R U . . .
C29 C 0.96256(16) -0.03273(11) 0.8333(2) 0.0454(5) Uani 1 1 d . . . . .
H29A H 1.0076 -0.0600 0.9051 0.054 Uiso 1 1 calc R U . . .
C30 C 0.85723(16) -0.03416(11) 0.8230(2) 0.0462(5) Uani 1 1 d . . . . .
H30A H 0.8298 -0.0611 0.8887 0.055 Uiso 1 1 calc R U . . .
C31 C 0.79155(15) 0.00368(10) 0.7166(2) 0.0401(4) Uani 1 1 d . . . . .
H31A H 0.7188 0.0029 0.7095 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C1 1.7161(19) . ?
P1 C26 1.797(2) . ?
P1 C14 1.8103(19) . ?
P1 C20 1.8173(17) . ?
C1 C13 1.446(3) . ?
C1 C2 1.458(2) . ?
C2 C3 1.408(3) . ?
C2 C7 1.426(3) . ?
C3 C4 1.383(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.398(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.446(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.426(3) . ?
C9 C10 1.375(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.402(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.374(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.405(3) . ?
C12 H12A 0.9500 . ?
C14 C15 1.384(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.377(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.376(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.391(3) . ?
C20 C25 1.393(2) . ?
C21 C22 1.382(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(3) . ?
C26 C31 1.397(3) . ?
C27 C28 1.376(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.375(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?

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
C1 P1 C26 110.32(9) . . ?
C1 P1 C14 115.74(9) . . ?
C26 P1 C14 106.93(9) . . ?
C1 P1 C20 110.77(9) . . ?
C26 P1 C20 107.26(8) . . ?
C14 P1 C20 105.37(8) . . ?
C13 C1 C2 106.87(15) . . ?
C13 C1 P1 122.80(13) . . ?
C2 C1 P1 130.33(15) . . ?
C3 C2 C7 118.01(16) . . ?
C3 C2 C1 134.01(17) . . ?
C7 C2 C1 107.95(16) . . ?
C4 C3 C2 119.56(19) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 121.8(2) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 120.08(18) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C6 C7 C2 121.07(19) . . ?
C6 C7 C8 130.29(19) . . ?
C2 C7 C8 108.64(16) . . ?
C9 C8 C13 120.57(18) . . ?
C9 C8 C7 131.82(18) . . ?
C13 C8 C7 107.58(17) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 119.74(19) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C8 118.46(19) . . ?
C12 C13 C1 132.57(18) . . ?
C8 C13 C1 108.96(16) . . ?
C15 C14 C19 118.93(18) . . ?
C15 C14 P1 119.52(16) . . ?
C19 C14 P1 121.42(14) . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 119.71(19) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C14 120.75(19) . . ?
C18 C19 H19A 119.6 . . ?
C14 C19 H19A 119.6 . . ?
C21 C20 C25 118.74(16) . . ?
C21 C20 P1 118.63(13) . . ?
C25 C20 P1 122.57(14) . . ?
C22 C21 C20 120.53(18) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 120.07(19) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 119.91(18) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.13(18) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C20 120.57(18) . . ?
C24 C25 H25A 119.7 . . ?
C20 C25 H25A 119.7 . . ?
C27 C26 C31 119.18(18) . . ?
C27 C26 P1 119.33(14) . . ?
C31 C26 P1 121.30(14) . . ?
C28 C27 C26 119.91(18) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.24(19) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 119.75(19) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C30 C31 C26 120.35(18) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?

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
C26 P1 C1 C13 -169.70(14) . . . . ?
C14 P1 C1 C13 68.75(17) . . . . ?
C20 P1 C1 C13 -51.09(18) . . . . ?
C26 P1 C1 C2 11.0(2) . . . . ?
C14 P1 C1 C2 -110.53(18) . . . . ?
C20 P1 C1 C2 129.63(17) . . . . ?
C13 C1 C2 C3 177.78(19) . . . . ?
P1 C1 C2 C3 -2.9(3) . . . . ?
C13 C1 C2 C7 -0.24(19) . . . . ?
P1 C1 C2 C7 179.13(14) . . . . ?
C7 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 -178.83(18) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C2 -1.3(3) . . . . ?
C5 C6 C7 C8 178.33(19) . . . . ?
C3 C2 C7 C6 1.7(3) . . . . ?
C1 C2 C7 C6 -179.87(17) . . . . ?
C3 C2 C7 C8 -178.00(16) . . . . ?
C1 C2 C7 C8 0.4(2) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C2 C7 C8 C9 -178.71(19) . . . . ?
C6 C7 C8 C13 179.90(19) . . . . ?
C2 C7 C8 C13 -0.4(2) . . . . ?
C13 C8 C9 C10 -0.1(3) . . . . ?
C7 C8 C9 C10 178.02(19) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C11 C12 C13 C1 -178.14(19) . . . . ?
C9 C8 C13 C12 0.2(3) . . . . ?
C7 C8 C13 C12 -178.37(16) . . . . ?
C9 C8 C13 C1 178.79(16) . . . . ?
C7 C8 C13 C1 0.2(2) . . . . ?
C2 C1 C13 C12 178.33(19) . . . . ?
P1 C1 C13 C12 -1.1(3) . . . . ?
C2 C1 C13 C8 0.0(2) . . . . ?
P1 C1 C13 C8 -179.43(13) . . . . ?
C1 P1 C14 C15 -16.23(19) . . . . ?
C26 P1 C14 C15 -139.58(16) . . . . ?
C20 P1 C14 C15 106.52(16) . . . . ?
C1 P1 C14 C19 168.04(14) . . . . ?
C26 P1 C14 C19 44.68(17) . . . . ?
C20 P1 C14 C19 -69.22(16) . . . . ?
C19 C14 C15 C16 1.0(3) . . . . ?
P1 C14 C15 C16 -174.89(16) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C14 -0.2(3) . . . . ?
C15 C14 C19 C18 -0.7(3) . . . . ?
P1 C14 C19 C18 175.06(14) . . . . ?
C1 P1 C20 C21 -31.55(19) . . . . ?
C26 P1 C20 C21 88.91(17) . . . . ?
C14 P1 C20 C21 -157.42(16) . . . . ?
C1 P1 C20 C25 151.30(16) . . . . ?
C26 P1 C20 C25 -88.25(17) . . . . ?
C14 P1 C20 C25 25.43(19) . . . . ?
C25 C20 C21 C22 2.2(3) . . . . ?
P1 C20 C21 C22 -175.06(16) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C22 C23 C24 C25 2.0(3) . . . . ?
C23 C24 C25 C20 -0.5(3) . . . . ?
C21 C20 C25 C24 -1.5(3) . . . . ?
P1 C20 C25 C24 175.60(15) . . . . ?
C1 P1 C26 C27 79.83(16) . . . . ?
C14 P1 C26 C27 -153.52(14) . . . . ?
C20 P1 C26 C27 -40.90(16) . . . . ?
C1 P1 C26 C31 -95.11(16) . . . . ?
C14 P1 C26 C31 31.54(16) . . . . ?
C20 P1 C26 C31 144.15(14) . . . . ?
C31 C26 C27 C28 1.2(3) . . . . ?
P1 C26 C27 C28 -173.84(13) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C27 C28 C29 C30 -2.2(3) . . . . ?
C28 C29 C30 C31 1.7(3) . . . . ?
C29 C30 C31 C26 0.2(3) . . . . ?
C27 C26 C31 C30 -1.6(3) . . . . ?
P1 C26 C31 C30 173.30(14) . . . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.047

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fy
_database_code_depnum_ccdc_archive 'CCDC 1497263'
_audit_update_record             
;
2016-08-02 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C31 H23 P, C6 H6'

_chemical_formula_sum            'C37 H29 P'

_chemical_formula_weight         504.57



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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   C2/c

_symmetry_space_group_name_Hall  -C2yc



loop_

_symmetry_equiv_pos_as_xyz








'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'



_cell_length_a                   27.996(2)

_cell_length_b                   11.8779(9)

_cell_length_c                   17.3544(13)

_cell_angle_alpha                90.00

_cell_angle_beta                 113.260(3)

_cell_angle_gamma                90.00

_cell_volume                     5301.8(7)

_cell_formula_units_Z            8

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    8174

_cell_measurement_theta_min      2.80

_cell_measurement_theta_max      28.05



_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.42

_exptl_crystal_size_mid          0.21

_exptl_crystal_size_min          0.15

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.264

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2128

_exptl_absorpt_coefficient_mu    0.129

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.973

_exptl_absorpt_correction_T_max  0.984

_exptl_absorpt_process_details   'Bruker SADABS'



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            51620

_diffrn_reflns_av_R_equivalents  0.0579

_diffrn_reflns_av_sigmaI/netI    0.0375

_diffrn_reflns_limit_h_min       -37

_diffrn_reflns_limit_h_max       37

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -23

_diffrn_reflns_limit_l_max       23

_diffrn_reflns_theta_min         1.58

_diffrn_reflns_theta_max         28.31

_reflns_number_total             6565

_reflns_number_gt                4998

_reflns_threshold_expression     I>2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0637P)²+1.8521P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         6565

_refine_ls_number_parameters     344

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0598

_refine_ls_R_factor_gt           0.0380

_refine_ls_wR_factor_ref         0.1189

_refine_ls_wR_factor_gt          0.0985

_refine_ls_goodness_of_fit_ref   1.106

_refine_ls_restrained_S_all      1.106

_refine_ls_shift/su_max          0.007

_refine_ls_shift/su_mean         0.001



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





































































P1 P 0.161689(14) 0.58980(3) 0.05008(2) 0.01573(10) Uani 1 1 d . . .
C1 C 0.13111(5) 0.71180(12) 0.05957(9) 0.0174(3) Uani 1 1 d . . .
C2 C 0.10896(5) 0.72326(12) 0.12193(9) 0.0181(3) Uani 1 1 d . . .
C3 C 0.11087(6) 0.65305(13) 0.18849(9) 0.0212(3) Uani 1 1 d . . .
H3 H 0.1281 0.5824 0.1971 0.025 Uiso 1 1 calc R . .
C4 C 0.08727(6) 0.68821(14) 0.24148(10) 0.0248(3) Uani 1 1 d . . .
H4 H 0.0884 0.6408 0.2862 0.030 Uiso 1 1 calc R . .
C5 C 0.06185(6) 0.79252(15) 0.22997(10) 0.0263(3) Uani 1 1 d . . .
H5 H 0.0463 0.8154 0.2672 0.032 Uiso 1 1 calc R . .
C6 C 0.05931(6) 0.86241(14) 0.16441(10) 0.0239(3) Uani 1 1 d . . .
H6 H 0.0420 0.9329 0.1565 0.029 Uiso 1 1 calc R . .
C7 C 0.08245(5) 0.82843(12) 0.10999(9) 0.0183(3) Uani 1 1 d . . .
C8 C 0.08727(5) 0.88382(12) 0.03882(9) 0.0186(3) Uani 1 1 d . . .
C9 C 0.06877(6) 0.98814(13) 0.00153(10) 0.0230(3) Uani 1 1 d . . .
H9 H 0.0482 1.0336 0.0216 0.028 Uiso 1 1 calc R . .
C10 C 0.08049(6) 1.02488(13) -0.06463(10) 0.0259(3) Uani 1 1 d . . .
H10 H 0.0681 1.0958 -0.0899 0.031 Uiso 1 1 calc R . .
C11 C 0.11062(6) 0.95725(13) -0.09437(10) 0.0234(3) Uani 1 1 d . . .
H11 H 0.1185 0.9834 -0.1398 0.028 Uiso 1 1 calc R . .
C12 C 0.12920(6) 0.85300(12) -0.05903(9) 0.0201(3) Uani 1 1 d . . .
H12 H 0.1496 0.8086 -0.0801 0.024 Uiso 1 1 calc R . .
C13 C 0.11763(5) 0.81335(12) 0.00846(9) 0.0171(3) Uani 1 1 d . . .
C21 C 0.11842(5) 0.47009(12) 0.03711(9) 0.0176(3) Uani 1 1 d . . .
C22 C 0.06663(6) 0.48463(13) -0.01846(10) 0.0241(3) Uani 1 1 d . . .
H22 H 0.0554 0.5554 -0.0450 0.029 Uiso 1 1 calc R . .
C23 C 0.03142(6) 0.39614(14) -0.03507(10) 0.0262(3) Uani 1 1 d . . .
H23 H -0.0034 0.4058 -0.0743 0.031 Uiso 1 1 calc R . .
C24 C 0.04712(6) 0.29365(13) 0.00558(10) 0.0252(3) Uani 1 1 d . . .
H24 H 0.0231 0.2333 -0.0056 0.030 Uiso 1 1 calc R . .
C25 C 0.09802(6) 0.27965(13) 0.06253(10) 0.0263(3) Uani 1 1 d . . .
H25 H 0.1086 0.2101 0.0912 0.032 Uiso 1 1 calc R . .
C26 C 0.13358(6) 0.36685(12) 0.07778(9) 0.0206(3) Uani 1 1 d . . .
H26 H 0.1685 0.3561 0.1162 0.025 Uiso 1 1 calc R . .
C31 C 0.22098(5) 0.55992(12) 0.14013(9) 0.0168(3) Uani 1 1 d . . .
C32 C 0.23689(6) 0.63392(12) 0.20825(9) 0.0184(3) Uani 1 1 d . . .
H32 H 0.2163 0.6979 0.2073 0.022 Uiso 1 1 calc R . .
C33 C 0.28273(6) 0.61408(13) 0.27731(9) 0.0212(3) Uani 1 1 d . . .
H33 H 0.2935 0.6647 0.3235 0.025 Uiso 1 1 calc R . .
C34 C 0.31294(6) 0.52049(13) 0.27921(9) 0.0227(3) Uani 1 1 d . . .
H34 H 0.3441 0.5068 0.3270 0.027 Uiso 1 1 calc R . .
C35 C 0.29780(6) 0.44654(13) 0.21133(9) 0.0213(3) Uani 1 1 d . . .
H35 H 0.3187 0.3831 0.2126 0.026 Uiso 1 1 calc R . .
C36 C 0.25203(5) 0.46591(12) 0.14183(9) 0.0184(3) Uani 1 1 d . . .
H36 H 0.2417 0.4157 0.0955 0.022 Uiso 1 1 calc R . .
C41 C 0.17881(6) 0.59525(11) -0.03990(9) 0.0170(3) Uani 1 1 d . . .
C42 C 0.23048(6) 0.61214(12) -0.02963(9) 0.0186(3) Uani 1 1 d . . .
H42 H 0.2571 0.6173 0.0251 0.022 Uiso 1 1 calc R . .
C43 C 0.24298(6) 0.62141(13) -0.09941(10) 0.0214(3) Uani 1 1 d . . .
H43 H 0.2781 0.6318 -0.0922 0.026 Uiso 1 1 calc R . .
C44 C 0.20425(6) 0.61551(13) -0.17938(9) 0.0219(3) Uani 1 1 d . . .
H44 H 0.2129 0.6214 -0.2270 0.026 Uiso 1 1 calc R . .
C45 C 0.15265(6) 0.60095(12) -0.19008(9) 0.0216(3) Uani 1 1 d . . .
H45 H 0.1261 0.5986 -0.2450 0.026 Uiso 1 1 calc R . .
C46 C 0.13997(6) 0.58994(12) -0.12078(9) 0.0206(3) Uani 1 1 d . . .
H46 H 0.1048 0.5788 -0.1284 0.025 Uiso 1 1 calc R . .
C1S C 0.22721(6) 0.67852(13) 0.43158(10) 0.0240(3) Uani 1 1 d . . .
H1S H 0.2116 0.6299 0.3848 0.029 Uiso 1 1 calc R . .
C2S C 0.28027(6) 0.67152(13) 0.48012(10) 0.0243(3) Uani 1 1 d . . .
H2S H 0.3010 0.6179 0.4667 0.029 Uiso 1 1 calc R . .
C3S C 0.30296(6) 0.74312(14) 0.54826(10) 0.0241(3) Uani 1 1 d . . .
H3S H 0.3392 0.7385 0.5812 0.029 Uiso 1 1 calc R . .
C4S C 1.0000 0.5870(3) 0.7500 0.0449(7) Uani 1 2 d S . .
H4S H 1.0000 0.5070 0.7500 0.054 Uiso 1 2 calc SR . .
C5S C 0.98395(7) 0.6462(2) 0.80474(12) 0.0444(5) Uani 1 1 d . . .
H5S H 0.9727 0.6065 0.8421 0.053 Uiso 1 1 calc R . .
C6S C 0.98432(8) 0.7625(2) 0.80507(13) 0.0454(5) Uani 1 1 d . . .
H6S H 0.9738 0.8025 0.8431 0.054 Uiso 1 1 calc R . .
C7S C 1.0000 0.8208(3) 0.7500 0.0474(7) Uani 1 2 d S . .
H7S H 1.0000 0.9008 0.7500 0.057 Uiso 1 2 calc SR . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



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 C1 1.7237(14) . ?
P1 C41 1.8065(15) . ?
P1 C31 1.8096(15) . ?
P1 C21 1.8232(14) . ?
C1 C2 1.4507(19) . ?
C1 C13 1.456(2) . ?
C2 C3 1.408(2) . ?
C2 C7 1.426(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.452(2) . ?
C8 C9 1.399(2) . ?
C8 C13 1.4332(19) . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(2) . ?
C12 H12 0.9500 . ?
C21 C26 1.395(2) . ?
C21 C22 1.399(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.397(2) . ?
C31 C36 1.408(2) . ?
C32 C33 1.387(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.397(2) . ?
C41 C42 1.400(2) . ?
C42 C43 1.391(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C1S C2S 1.391(2) . ?
C1S C3S 1.391(2) 7_566 ?
C1S H1S 0.9500 . ?
C2S C3S 1.390(2) . ?
C2S H2S 0.9500 . ?
C3S C1S 1.391(2) 7_566 ?
C3S H3S 0.9500 . ?
C4S C5S 1.392(3) . ?
C4S C5S 1.392(3) 2_756 ?
C4S H4S 0.9500 . ?
C5S C6S 1.381(3) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.385(3) . ?
C6S H6S 0.9500 . ?
C7S C6S 1.385(3) 2_756 ?
C7S H7S 0.9500 . ?



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
























































































































C1 P1 C41 111.33(7) . . ?
C1 P1 C31 113.78(7) . . ?
C41 P1 C31 106.71(6) . . ?
C1 P1 C21 109.67(7) . . ?
C41 P1 C21 108.14(6) . . ?
C31 P1 C21 106.97(7) . . ?
C2 C1 C13 106.99(12) . . ?
C2 C1 P1 121.66(11) . . ?
C13 C1 P1 131.11(11) . . ?
C3 C2 C7 119.15(13) . . ?
C3 C2 C1 131.85(13) . . ?
C7 C2 C1 108.98(12) . . ?
C4 C3 C2 119.35(14) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.16(15) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.26(14) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.57(15) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 120.52(14) . . ?
C6 C7 C8 131.82(14) . . ?
C2 C7 C8 107.62(12) . . ?
C9 C8 C13 120.81(13) . . ?
C9 C8 C7 130.76(13) . . ?
C13 C8 C7 108.41(12) . . ?
C10 C9 C8 119.83(14) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.93(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 121.53(14) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.65(14) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 118.24(13) . . ?
C12 C13 C1 133.76(13) . . ?
C8 C13 C1 107.98(12) . . ?
C26 C21 C22 118.86(13) . . ?
C26 C21 P1 124.65(11) . . ?
C22 C21 P1 116.49(11) . . ?
C23 C22 C21 120.41(14) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.07(14) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.82(14) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.29(15) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.51(14) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C31 C36 119.55(13) . . ?
C32 C31 P1 118.98(11) . . ?
C36 C31 P1 121.45(11) . . ?
C33 C32 C31 120.08(13) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.22(14) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.31(14) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.86(14) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 119.98(13) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C46 C41 C42 119.30(13) . . ?
C46 C41 P1 120.00(11) . . ?
C42 C41 P1 120.57(11) . . ?
C43 C42 C41 120.19(13) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.11(14) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.02(14) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.20(14) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 120.16(13) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C2S C1S C3S 119.80(14) . 7_566 ?
C2S C1S H1S 120.1 . . ?
C3S C1S H1S 120.1 7_566 . ?
C3S C2S C1S 119.91(15) . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C1S 120.29(15) . 7_566 ?
C2S C3S H3S 119.9 . . ?
C1S C3S H3S 119.9 7_566 . ?
C5S C4S C5S 119.3(3) . 2_756 ?
C5S C4S H4S 120.4 . . ?
C5S C4S H4S 120.4 2_756 . ?
C6S C5S C4S 120.3(2) . . ?
C6S C5S H5S 119.9 . . ?
C4S C5S H5S 119.9 . . ?
C5S C6S C7S 120.1(2) . . ?
C5S C6S H6S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C6S C7S C6S 120.0(3) . 2_756 ?
C6S C7S H7S 120.0 . . ?
C6S C7S H7S 120.0 2_756 . ?



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























































































C41 P1 C1 C2 173.71(11) . . . . ?
C31 P1 C1 C2 -65.68(13) . . . . ?
C21 P1 C1 C2 54.07(13) . . . . ?
C41 P1 C1 C13 0.10(16) . . . . ?
C31 P1 C1 C13 120.72(14) . . . . ?
C21 P1 C1 C13 -119.53(14) . . . . ?
C13 C1 C2 C3 -177.98(15) . . . . ?
P1 C1 C2 C3 7.1(2) . . . . ?
C13 C1 C2 C7 0.10(16) . . . . ?
P1 C1 C2 C7 -174.86(10) . . . . ?
C7 C2 C3 C4 -0.5(2) . . . . ?
C1 C2 C3 C4 177.37(15) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C2 -0.6(2) . . . . ?
C5 C6 C7 C8 -178.03(15) . . . . ?
C3 C2 C7 C6 1.0(2) . . . . ?
C1 C2 C7 C6 -177.36(13) . . . . ?
C3 C2 C7 C8 179.00(12) . . . . ?
C1 C2 C7 C8 0.63(16) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C2 C7 C8 C9 -179.58(15) . . . . ?
C6 C7 C8 C13 176.54(15) . . . . ?
C2 C7 C8 C13 -1.14(16) . . . . ?
C13 C8 C9 C10 -1.0(2) . . . . ?
C7 C8 C9 C10 177.26(15) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C13 0.1(2) . . . . ?
C11 C12 C13 C8 -0.7(2) . . . . ?
C11 C12 C13 C1 -178.91(15) . . . . ?
C9 C8 C13 C12 1.2(2) . . . . ?
C7 C8 C13 C12 -177.41(12) . . . . ?
C9 C8 C13 C1 179.83(13) . . . . ?
C7 C8 C13 C1 1.21(16) . . . . ?
C2 C1 C13 C12 177.51(15) . . . . ?
P1 C1 C13 C12 -8.2(3) . . . . ?
C2 C1 C13 C8 -0.81(15) . . . . ?
P1 C1 C13 C8 173.50(12) . . . . ?
C1 P1 C21 C26 -136.60(12) . . . . ?
C41 P1 C21 C26 101.83(13) . . . . ?
C31 P1 C21 C26 -12.77(14) . . . . ?
C1 P1 C21 C22 43.97(13) . . . . ?
C41 P1 C21 C22 -77.60(12) . . . . ?
C31 P1 C21 C22 167.80(11) . . . . ?
C26 C21 C22 C23 -2.3(2) . . . . ?
P1 C21 C22 C23 177.13(12) . . . . ?
C21 C22 C23 C24 2.1(2) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C26 -1.3(2) . . . . ?
C24 C25 C26 C21 1.0(2) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
P1 C21 C26 C25 -178.62(12) . . . . ?
C1 P1 C31 C32 0.51(14) . . . . ?
C41 P1 C31 C32 123.68(11) . . . . ?
C21 P1 C31 C32 -120.75(11) . . . . ?
C1 P1 C31 C36 -177.57(11) . . . . ?
C41 P1 C31 C36 -54.40(13) . . . . ?
C21 P1 C31 C36 61.16(13) . . . . ?
C36 C31 C32 C33 -0.6(2) . . . . ?
P1 C31 C32 C33 -178.73(11) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C34 C35 C36 C31 -0.1(2) . . . . ?
C32 C31 C36 C35 0.8(2) . . . . ?
P1 C31 C36 C35 178.84(11) . . . . ?
C1 P1 C41 C46 -70.69(13) . . . . ?
C31 P1 C41 C46 164.63(11) . . . . ?
C21 P1 C41 C46 49.86(13) . . . . ?
C1 P1 C41 C42 105.14(12) . . . . ?
C31 P1 C41 C42 -19.54(13) . . . . ?
C21 P1 C41 C42 -134.32(12) . . . . ?
C46 C41 C42 C43 -1.2(2) . . . . ?
P1 C41 C42 C43 -177.04(11) . . . . ?
C41 C42 C43 C44 0.9(2) . . . . ?
C42 C43 C44 C45 0.4(2) . . . . ?
C43 C44 C45 C46 -1.4(2) . . . . ?
C44 C45 C46 C41 1.0(2) . . . . ?
C42 C41 C46 C45 0.2(2) . . . . ?
P1 C41 C46 C45 176.09(11) . . . . ?
C3S C1S C2S C3S -0.3(2) 7_566 . . . ?
C1S C2S C3S C1S 0.3(2) . . . 7_566 ?
C5S C4S C5S C6S -0.46(13) 2_756 . . . ?
C4S C5S C6S C7S 0.9(3) . . . . ?
C5S C6S C7S C6S -0.46(13) . . . 2_756 ?



_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        28.31

_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         0.392

_refine_diff_density_min         -0.396

_refine_diff_density_rms         0.095

