# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1993261'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 P S'
_chemical_formula_weight         394.44

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'
S S 0.1246 0.1234 '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                   13.967(2)
_cell_length_b                   8.892(2)
_cell_length_c                   17.201(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.46(4)
_cell_angle_gamma                90
_cell_volume                     2001.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7352
_cell_measurement_theta_min      2.462
_cell_measurement_theta_max      26.178

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    0.250
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47172
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4113
_reflns_number_gt                3371
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 3.3 (Build RC5)'
_computing_publication_material  'Mercury CSD 3.3 (Build RC5)'
_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)+(0.0326P)²+1.4335P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4113
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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 0.21068(3) 0.27935(5) 0.44926(3) 0.01478(11) Uani 1 1 d . . . . .
C1 C 0.34911(12) 0.28435(18) 0.48436(10) 0.0151(3) Uani 1 1 d . . . . .
S1 S 0.15477(3) 0.08197(5) 0.46053(3) 0.02052(12) Uani 1 1 d . . . . .
C9A C 0.40390(12) 0.19618(18) 0.44278(10) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.40195(13) 0.36377(19) 0.55464(10) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.365181 0.421834 0.581174 0.021 Uiso 1 1 calc R U . . .
C3 C 0.51039(13) 0.36118(19) 0.58865(10) 0.0188(4) Uani 1 1 d . . . . .
H3 H 0.545315 0.416475 0.637637 0.023 Uiso 1 1 calc R U . . .
C4 C 0.56398(13) 0.27994(19) 0.55127(10) 0.0181(4) Uani 1 1 d . . . . .
H4 H 0.636476 0.278706 0.574694 0.022 Uiso 1 1 calc R U . . .
C10A C 0.52199(13) 0.02829(19) 0.36778(10) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.35619(13) 0.11006(19) 0.37161(10) 0.0171(3) Uani 1 1 d . . . . .
H9 H 0.283670 0.107524 0.348871 0.021 Uiso 1 1 calc R U . . .
C10 C 0.56989(13) 0.11168(19) 0.43970(10) 0.0178(4) Uani 1 1 d . . . . .
H10 H 0.642351 0.111019 0.463592 0.021 Uiso 1 1 calc R U . . .
C8 C 0.36378(14) -0.0570(2) 0.25938(11) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.291302 -0.059120 0.235900 0.027 Uiso 1 1 calc R U . . .
C4A C 0.51386(12) 0.19595(18) 0.47730(10) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.41970(15) -0.1347(2) 0.22223(11) 0.0256(4) Uani 1 1 d . . . . .
H7 H 0.385959 -0.189917 0.172944 0.031 Uiso 1 1 calc R U . . .
C5 C 0.57796(14) -0.0558(2) 0.32721(11) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.650508 -0.057056 0.349707 0.027 Uiso 1 1 calc R U . . .
C6 C 0.52818(15) -0.1342(2) 0.25640(11) 0.0259(4) Uani 1 1 d . . . . .
H6 H 0.566356 -0.188954 0.229737 0.031 Uiso 1 1 calc R U . . .
C8A C 0.41225(13) 0.02774(19) 0.33309(10) 0.0176(4) Uani 1 1 d . . . . .
C14 C 0.09635(14) 0.4601(2) 0.18160(11) 0.0251(4) Uani 1 1 d . . . . .
H14 H 0.071733 0.498962 0.126701 0.030 Uiso 1 1 calc R U . . .
C16 C 0.22537(13) 0.4509(2) 0.31734(11) 0.0204(4) Uani 1 1 d . . . . .
H16 H 0.289577 0.483243 0.355211 0.024 Uiso 1 1 calc R U . . .
C15 C 0.19009(14) 0.5065(2) 0.23669(11) 0.0235(4) Uani 1 1 d . . . . .
H15 H 0.230247 0.576129 0.219444 0.028 Uiso 1 1 calc R U . . .
C13 C 0.03822(14) 0.3568(2) 0.20643(11) 0.0247(4) Uani 1 1 d . . . . .
H13 H -0.025976 0.324947 0.168371 0.030 Uiso 1 1 calc R U . . .
C12 C 0.07348(13) 0.3000(2) 0.28656(11) 0.0197(4) Uani 1 1 d . . . . .
H12 H 0.033941 0.228239 0.303091 0.024 Uiso 1 1 calc R U . . .
C17 C 0.17251(12) 0.42453(19) 0.50719(10) 0.0169(3) Uani 1 1 d . . . . .
C18 C 0.18269(13) 0.5772(2) 0.49238(12) 0.0223(4) Uani 1 1 d . . . . .
H18 H 0.211764 0.606861 0.452409 0.027 Uiso 1 1 calc R U . . .
C19 C 0.15055(14) 0.6852(2) 0.53575(12) 0.0251(4) Uani 1 1 d . . . . .
H19 H 0.158305 0.788921 0.525981 0.030 Uiso 1 1 calc R U . . .
C20 C 0.10692(13) 0.6421(2) 0.59358(12) 0.0244(4) Uani 1 1 d . . . . .
H20 H 0.084030 0.716343 0.622798 0.029 Uiso 1 1 calc R U . . .
C21 C 0.09684(13) 0.4915(2) 0.60860(11) 0.0227(4) Uani 1 1 d . . . . .
H21 H 0.067300 0.462239 0.648347 0.027 Uiso 1 1 calc R U . . .
C22 C 0.12973(13) 0.3825(2) 0.56579(10) 0.0201(4) Uani 1 1 d . . . . .
H22 H 0.122989 0.279041 0.576572 0.024 Uiso 1 1 calc R U . . .
C11 C 0.16715(12) 0.34828(19) 0.34292(10) 0.0166(3) Uani 1 1 d . . . . .


_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 1.8135(17) . ?
P1 C11 1.8203(18) . ?
P1 C17 1.8208(18) . ?
P1 S1 1.9579(7) . ?
C1 C2 1.371(2) . ?
C1 C9A 1.447(2) . ?
C9A C9 1.400(2) . ?
C9A C4A 1.440(2) . ?
C2 C3 1.420(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.353(2) . ?
C3 H3 0.9500 . ?
C4 C4A 1.430(2) . ?
C4 H4 0.9500 . ?
C10A C10 1.396(2) . ?
C10A C5 1.428(2) . ?
C10A C8A 1.437(2) . ?
C9 C8A 1.397(2) . ?
C9 H9 0.9500 . ?
C10 C4A 1.395(2) . ?
C10 H10 0.9500 . ?
C8 C7 1.358(3) . ?
C8 C8A 1.426(2) . ?
C8 H8 0.9500 . ?
C7 C6 1.421(3) . ?
C7 H7 0.9500 . ?
C5 C6 1.364(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C14 C15 1.384(3) . ?
C14 C13 1.388(3) . ?
C14 H14 0.9500 . ?
C16 C15 1.390(2) . ?
C16 C11 1.392(2) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C13 C12 1.387(3) . ?
C13 H13 0.9500 . ?
C12 C11 1.396(2) . ?
C12 H12 0.9500 . ?
C17 C22 1.390(2) . ?
C17 C18 1.397(2) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 H22 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 C11 105.61(9) . . ?
C1 P1 C17 106.41(8) . . ?
C11 P1 C17 104.62(8) . . ?
C1 P1 S1 113.87(6) . . ?
C11 P1 S1 113.37(6) . . ?
C17 P1 S1 112.22(6) . . ?
C2 C1 C9A 120.00(15) . . ?
C2 C1 P1 119.25(13) . . ?
C9A C1 P1 120.57(12) . . ?
C9 C9A C4A 118.22(15) . . ?
C9 C9A C1 123.81(15) . . ?
C4A C9A C1 117.96(15) . . ?
C1 C2 C3 121.49(16) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 120.01(16) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C4A 121.43(16) . . ?
C3 C4 H4 119.3 . . ?
C4A C4 H4 119.3 . . ?
C10 C10A C5 122.45(16) . . ?
C10 C10A C8A 118.74(16) . . ?
C5 C10A C8A 118.81(16) . . ?
C8A C9 C9A 121.82(16) . . ?
C8A C9 H9 119.1 . . ?
C9A C9 H9 119.1 . . ?
C4A C10 C10A 121.56(16) . . ?
C4A C10 H10 119.2 . . ?
C10A C10 H10 119.2 . . ?
C7 C8 C8A 120.99(18) . . ?
C7 C8 H8 119.5 . . ?
C8A C8 H8 119.5 . . ?
C10 C4A C4 120.91(15) . . ?
C10 C4A C9A 119.99(15) . . ?
C4 C4A C9A 119.08(15) . . ?
C8 C7 C6 120.62(17) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C5 C10A 120.59(17) . . ?
C6 C5 H5 119.7 . . ?
C10A C5 H5 119.7 . . ?
C5 C6 C7 120.52(17) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C9 C8A C8 121.88(16) . . ?
C9 C8A C10A 119.64(15) . . ?
C8 C8A C10A 118.47(16) . . ?
C15 C14 C13 120.11(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C16 C11 120.38(17) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C14 C15 C16 119.86(17) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C12 C13 C14 120.28(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C12 C11 119.94(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C22 C17 C18 119.33(16) . . ?
C22 C17 P1 119.25(13) . . ?
C18 C17 P1 121.39(13) . . ?
C19 C18 C17 120.22(17) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.01(17) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.02(17) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.22(17) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.18(17) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C16 C11 C12 119.43(16) . . ?
C16 C11 P1 120.77(13) . . ?
C12 C11 P1 119.79(13) . . ?

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
C11 P1 C1 C2 123.90(14) . . . . ?
C17 P1 C1 C2 13.08(16) . . . . ?
S1 P1 C1 C2 -111.08(13) . . . . ?
C11 P1 C1 C9A -60.97(15) . . . . ?
C17 P1 C1 C9A -171.79(13) . . . . ?
S1 P1 C1 C9A 64.06(14) . . . . ?
C2 C1 C9A C9 178.99(16) . . . . ?
P1 C1 C9A C9 3.9(2) . . . . ?
C2 C1 C9A C4A -0.3(2) . . . . ?
P1 C1 C9A C4A -175.41(12) . . . . ?
C9A C1 C2 C3 -0.5(2) . . . . ?
P1 C1 C2 C3 174.71(13) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C4A 0.3(3) . . . . ?
C4A C9A C9 C8A -1.3(2) . . . . ?
C1 C9A C9 C8A 179.40(15) . . . . ?
C5 C10A C10 C4A 178.45(15) . . . . ?
C8A C10A C10 C4A -1.2(2) . . . . ?
C10A C10 C4A C4 179.56(15) . . . . ?
C10A C10 C4A C9A 1.1(2) . . . . ?
C3 C4 C4A C10 -179.49(16) . . . . ?
C3 C4 C4A C9A -1.0(2) . . . . ?
C9 C9A C4A C10 0.2(2) . . . . ?
C1 C9A C4A C10 179.51(15) . . . . ?
C9 C9A C4A C4 -178.32(15) . . . . ?
C1 C9A C4A C4 1.0(2) . . . . ?
C8A C8 C7 C6 0.4(3) . . . . ?
C10 C10A C5 C6 -179.15(17) . . . . ?
C8A C10A C5 C6 0.5(2) . . . . ?
C10A C5 C6 C7 -0.6(3) . . . . ?
C8 C7 C6 C5 0.1(3) . . . . ?
C9A C9 C8A C8 -178.38(16) . . . . ?
C9A C9 C8A C10A 1.2(2) . . . . ?
C7 C8 C8A C9 179.11(17) . . . . ?
C7 C8 C8A C10A -0.5(3) . . . . ?
C10 C10A C8A C9 0.1(2) . . . . ?
C5 C10A C8A C9 -179.59(15) . . . . ?
C10 C10A C8A C8 179.67(15) . . . . ?
C5 C10A C8A C8 0.0(2) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C11 C16 C15 C14 0.3(3) . . . . ?
C15 C14 C13 C12 0.2(3) . . . . ?
C14 C13 C12 C11 0.9(3) . . . . ?
C1 P1 C17 C22 -111.41(14) . . . . ?
C11 P1 C17 C22 137.09(14) . . . . ?
S1 P1 C17 C22 13.77(15) . . . . ?
C1 P1 C17 C18 70.39(16) . . . . ?
C11 P1 C17 C18 -41.12(16) . . . . ?
S1 P1 C17 C18 -164.44(13) . . . . ?
C22 C17 C18 C19 0.1(3) . . . . ?
P1 C17 C18 C19 178.27(14) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C17 -0.4(3) . . . . ?
C18 C17 C22 C21 0.5(3) . . . . ?
P1 C17 C22 C21 -177.77(13) . . . . ?
C15 C16 C11 C12 0.8(3) . . . . ?
C15 C16 C11 P1 -178.04(13) . . . . ?
C13 C12 C11 C16 -1.4(3) . . . . ?
C13 C12 C11 P1 177.45(13) . . . . ?
C1 P1 C11 C16 -29.40(16) . . . . ?
C17 P1 C11 C16 82.68(15) . . . . ?
S1 P1 C11 C16 -154.74(12) . . . . ?
C1 P1 C11 C12 151.75(14) . . . . ?
C17 P1 C11 C12 -96.16(15) . . . . ?
S1 P1 C11 C12 26.41(15) . . . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1993262'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 P S'
_chemical_formula_weight         394.44

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'
S S 0.1246 0.1234 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.649(2)
_cell_length_b                   16.139(3)
_cell_length_c                   13.295(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.43(2)
_cell_angle_gamma                90
_cell_volume                     1952.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7278
_cell_measurement_theta_min      2.287
_cell_measurement_theta_max      24.8585

_exptl_crystal_description       needle
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    0.257
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40967
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         26.743
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4151
_reflns_number_gt                3563
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 3.3 (Build RC5)'
_computing_publication_material  'Mercury CSD 3.3 (Build RC5)'
_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)+(0.0260P)²+2.3367P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4151
_refine_ls_number_parameters     344
_refine_ls_number_restraints     695
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_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 0.82738(6) 0.67280(3) 0.06022(4) 0.01683(15) Uani 0.9348(15) 1 d D . P A 1
S1 S 1.01967(7) 0.62502(4) 0.07521(6) 0.02272(16) Uani 0.9348(15) 1 d D . P A 1
C1 C 0.8855(3) 0.64324(17) 0.27461(19) 0.0182(5) Uani 0.9348(15) 1 d D . P A 1
H1 H 0.973429 0.618706 0.271437 0.022 Uiso 0.9348(15) 1 calc R U P A 1
C2 C 0.7883(3) 0.67701(16) 0.18431(19) 0.0182(5) Uani 0.9348(15) 1 d D . P A 1
C3 C 0.6540(3) 0.71323(15) 0.1884(2) 0.0220(5) Uani 0.9348(15) 1 d D . P A 1
H3 H 0.585625 0.736078 0.125570 0.026 Uiso 0.9348(15) 1 calc R U P A 1
C4 C 0.6239(3) 0.71509(17) 0.2809(2) 0.0236(6) Uani 0.9348(15) 1 d D . P A 1
H4 H 0.534606 0.739332 0.281760 0.028 Uiso 0.9348(15) 1 calc R U P A 1
C4A C 0.7241(3) 0.68127(18) 0.37788(19) 0.0195(5) Uani 0.9348(15) 1 d D . P A 1
C5 C 0.7687(3) 0.64939(16) 0.6667(2) 0.0243(5) Uani 0.9348(15) 1 d D . P A 1
H5 H 0.683552 0.676149 0.671771 0.029 Uiso 0.9348(15) 1 calc R U P A 1
C6 C 0.8634(3) 0.61129(15) 0.75444(19) 0.0265(5) Uani 0.9348(15) 1 d D . P A 1
H6 H 0.842613 0.610864 0.819433 0.032 Uiso 0.9348(15) 1 calc R U P A 1
C7 C 0.9925(3) 0.57240(15) 0.7493(2) 0.0261(5) Uani 0.9348(15) 1 d D . P A 1
H7 H 1.057087 0.545650 0.810730 0.031 Uiso 0.9348(15) 1 calc R U P A 1
C8 C 1.0249(3) 0.57302(14) 0.65728(19) 0.0222(5) Uani 0.9348(15) 1 d D . P A 1
H8 H 1.113495 0.548142 0.655892 0.027 Uiso 0.9348(15) 1 calc R U P A 1
C8A C 0.9279(3) 0.61048(16) 0.56264(18) 0.0186(5) Uani 0.9348(15) 1 d D . P A 1
C9 C 0.9561(3) 0.60995(18) 0.46658(18) 0.0191(5) Uani 0.9348(15) 1 d D . P A 1
H9 H 1.044740 0.585740 0.464201 0.023 Uiso 0.9348(15) 1 calc R U P A 1
C9A C 0.8577(3) 0.64406(16) 0.3735(2) 0.0175(5) Uani 0.9348(15) 1 d D . P A 1
C10 C 0.6977(3) 0.6840(2) 0.4746(2) 0.0218(5) Uani 0.9348(15) 1 d D . P A 1
H10 H 0.610735 0.709961 0.477566 0.026 Uiso 0.9348(15) 1 calc R U P A 1
C10A C 0.7959(3) 0.64954(17) 0.56744(18) 0.0202(5) Uani 0.9348(15) 1 d D . P A
1
C15 C 0.6746(2) 0.61547(13) -0.03098(17) 0.0187(4) Uani 0.9348(15) 1 d D . P A
1
C16 C 0.5343(3) 0.65051(17) -0.0743(2) 0.0239(5) Uani 0.9348(15) 1 d D . P A 1
H16 H 0.518619 0.706795 -0.060088 0.029 Uiso 0.9348(15) 1 calc R U P A 1
C17 C 0.4181(3) 0.60291(17) -0.1379(2) 0.0271(6) Uani 0.9348(15) 1 d D . P A 1
H17 H 0.322985 0.626615 -0.167092 0.032 Uiso 0.9348(15) 1 calc R U P A 1
C18 C 0.4411(3) 0.52064(17) -0.1589(2) 0.0299(6) Uani 0.9348(15) 1 d D . P A 1
H18 H 0.361494 0.488216 -0.202375 0.036 Uiso 0.9348(15) 1 calc R U P A 1
C19 C 0.5794(3) 0.48574(15) -0.1169(2) 0.0290(6) Uani 0.9348(15) 1 d D . P A 1
H19 H 0.594322 0.429532 -0.131930 0.035 Uiso 0.9348(15) 1 calc R U P A 1
C20 C 0.6969(3) 0.53257(14) -0.05272(19) 0.0237(5) Uani 0.9348(15) 1 d D . P A
1
H20 H 0.791674 0.508385 -0.023841 0.028 Uiso 0.9348(15) 1 calc R U P A 1
C21 C 0.8105(2) 0.77878(13) 0.01171(18) 0.0175(4) Uani 0.9348(15) 1 d D . P A 1
C22 C 0.8565(2) 0.84382(15) 0.08436(18) 0.0215(5) Uani 0.9348(15) 1 d D . P A 1
H22 H 0.882256 0.833310 0.158638 0.026 Uiso 0.9348(15) 1 calc R U P A 1
C23 C 0.8649(3) 0.92375(16) 0.0485(2) 0.0246(5) Uani 0.9348(15) 1 d D . P A 1
H23 H 0.894782 0.967942 0.098269 0.030 Uiso 0.9348(15) 1 calc R U P A 1
C24 C 0.8298(3) 0.93940(15) -0.0595(2) 0.0241(6) Uani 0.9348(15) 1 d D . P A 1
H24 H 0.836656 0.994161 -0.083609 0.029 Uiso 0.9348(15) 1 calc R U P A 1
C25 C 0.7845(3) 0.87518(17) -0.13260(19) 0.0237(5) Uani 0.9348(15) 1 d D . P A
1
H25 H 0.759903 0.885980 -0.206737 0.028 Uiso 0.9348(15) 1 calc R U P A 1
C26 C 0.7752(2) 0.79491(14) -0.09700(18) 0.0205(5) Uani 0.9348(15) 1 d D . P A
1
H26 H 0.744564 0.750918 -0.146996 0.025 Uiso 0.9348(15) 1 calc R U P A 1
P1' P 0.8493(10) 0.6558(5) 0.9228(7) 0.033(3) Uani 0.0652(15) 1 d D . P A 2
S1' S 1.0028(12) 0.6048(7) 1.0426(8) 0.02272(16) Uani 0.0652(15) 1 d D . P A 2
C1' C 0.774(4) 0.663(3) 0.7009(16) 0.0243(5) Uani 0.0652(15) 1 d D . P A 2
H1' H 0.686116 0.688096 0.703383 0.029 Uiso 0.0652(15) 1 calc R U P A 2
C2' C 0.874(3) 0.6374(19) 0.7951(14) 0.0265(5) Uani 0.0652(15) 1 d D . P A 2
C3' C 1.001(3) 0.595(2) 0.787(2) 0.0261(5) Uani 0.0652(15) 1 d D . P A 2
H3' H 1.068268 0.570281 0.848607 0.031 Uiso 0.0652(15) 1 calc R U P A 2
C4' C 1.028(3) 0.591(3) 0.6941(18) 0.0222(5) Uani 0.0652(15) 1 d D . P A 2
H4' H 1.119219 0.567990 0.694508 0.027 Uiso 0.0652(15) 1 calc R U P A 2
C4A' C 0.926(4) 0.619(3) 0.5945(18) 0.0186(5) Uani 0.0652(15) 1 d D . P A 2
C5' C 0.869(4) 0.639(3) 0.304(2) 0.0182(5) Uani 0.0652(15) 1 d D . P A 2
H5' H 0.960766 0.618430 0.301587 0.022 Uiso 0.0652(15) 1 calc R U P A 2
C6' C 0.770(4) 0.668(3) 0.210(2) 0.0182(5) Uani 0.0652(15) 1 d D . P A 2
H6' H 0.791507 0.669217 0.145204 0.022 Uiso 0.0652(15) 1 calc R U P A 2
C7' C 0.632(3) 0.697(3) 0.215(2) 0.0220(5) Uani 0.0652(15) 1 d D . P A 2
H7' H 0.555319 0.710424 0.150499 0.026 Uiso 0.0652(15) 1 calc R U P A 2
C8' C 0.608(4) 0.705(3) 0.309(2) 0.0236(6) Uani 0.0652(15) 1 d D . P A 2
H8' H 0.519151 0.729982 0.310144 0.028 Uiso 0.0652(15) 1 calc R U P A 2
C8A' C 0.712(4) 0.676(3) 0.407(2) 0.0195(5) Uani 0.0652(15) 1 d D . P A 2
C9' C 0.692(4) 0.682(4) 0.504(2) 0.0218(5) Uani 0.0652(15) 1 d D . P A 2
H9' H 0.603085 0.706439 0.506049 0.026 Uiso 0.0652(15) 1 calc R U P A 2
C9A' C 0.792(4) 0.655(3) 0.6009(17) 0.0202(5) Uani 0.0652(15) 1 d D . P A 2
C10' C 0.946(4) 0.611(3) 0.4981(19) 0.0191(5) Uani 0.0652(15) 1 d D . P A 2
H10' H 1.034427 0.585673 0.496555 0.023 Uiso 0.0652(15) 1 calc R U P A 2
C10B C 0.844(3) 0.637(3) 0.401(2) 0.0175(5) Uani 0.0652(15) 1 d D . P A 2
C15' C 0.6731(18) 0.6091(12) 0.913(2) 0.0187(4) Uani 0.0652(15) 1 d D . P A 2
C16' C 0.555(3) 0.6571(18) 0.917(3) 0.0239(5) Uani 0.0652(15) 1 d D . P A 2
H16' H 0.568892 0.713860 0.936374 0.029 Uiso 0.0652(15) 1 calc R U P A 2
C17' C 0.418(3) 0.621(2) 0.891(3) 0.0271(6) Uani 0.0652(15) 1 d D . P A 2
H17' H 0.337179 0.652747 0.895653 0.032 Uiso 0.0652(15) 1 calc R U P A 2
C18' C 0.397(3) 0.540(2) 0.859(3) 0.0299(6) Uani 0.0652(15) 1 d D . P A 2
H18' H 0.300536 0.516961 0.836090 0.036 Uiso 0.0652(15) 1 calc R U P A 2
C19' C 0.514(3) 0.4912(18) 0.860(4) 0.0290(6) Uani 0.0652(15) 1 d D . P A 2
H19' H 0.499581 0.433685 0.844342 0.035 Uiso 0.0652(15) 1 calc R U P A 2
C20' C 0.652(3) 0.5257(13) 0.883(3) 0.0237(5) Uani 0.0652(15) 1 d D . P A 2
H20' H 0.731658 0.493033 0.878765 0.028 Uiso 0.0652(15) 1 calc R U P A 2
C21' C 0.828(3) 0.7666(9) 0.9422(17) 0.0205(5) Uani 0.0652(15) 1 d D . P A 2
C22' C 0.870(3) 0.7974(14) 1.0453(17) 0.0175(4) Uani 0.0652(15) 1 d D . P A 2
H22' H 0.894928 0.759352 1.103077 0.021 Uiso 0.0652(15) 1 calc R U P A 2
C23' C 0.877(3) 0.8816(17) 1.067(2) 0.0215(5) Uani 0.0652(15) 1 d D . P A 2
H23' H 0.903926 0.900420 1.138901 0.026 Uiso 0.0652(15) 1 calc R U P A 2
C24' C 0.844(4) 0.9377(16) 0.985(3) 0.0246(5) Uani 0.0652(15) 1 d D . P A 2
H24' H 0.854846 0.995467 0.998799 0.030 Uiso 0.0652(15) 1 calc R U P A 2
C25' C 0.796(4) 0.9082(15) 0.882(3) 0.0241(6) Uani 0.0652(15) 1 d D . P A 2
H25' H 0.766468 0.946605 0.824466 0.029 Uiso 0.0652(15) 1 calc R U P A 2
C26' C 0.790(3) 0.8242(14) 0.8596(19) 0.0237(5) Uani 0.0652(15) 1 d D . P A 2
H26' H 0.760238 0.805758 0.787694 0.028 Uiso 0.0652(15) 1 calc R U P A 2


_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 C2 1.812(2) . ?
P1 C21 1.816(2) . ?
P1 C15 1.820(2) . ?
P1 S1 1.9573(9) . ?
C1 C2 1.367(3) . ?
C1 C9A 1.426(3) . ?
C2 C3 1.439(3) . ?
C3 C4 1.355(4) . ?
C4 C4A 1.437(3) . ?
C4A C10 1.393(3) . ?
C4A C9A 1.441(3) . ?
C5 C6 1.366(4) . ?
C5 C10A 1.429(3) . ?
C6 C7 1.417(4) . ?
C7 C8 1.360(4) . ?
C8 C8A 1.429(3) . ?
C8A C9 1.392(3) . ?
C8A C10A 1.442(3) . ?
C9 C9A 1.398(3) . ?
C10 C10A 1.397(3) . ?
C15 C20 1.401(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.390(3) . ?
C17 C18 1.390(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.393(3) . ?
C21 C26 1.395(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.388(4) . ?
C25 C26 1.392(3) . ?
P1' C2' 1.815(15) . ?
P1' C15' 1.823(13) . ?
P1' C21' 1.829(13) . ?
P1' S1' 1.959(12) . ?
C1' C2' 1.367(18) . ?
C1' C9A' 1.402(17) . ?
C2' C3' 1.439(18) . ?
C3' C4' 1.343(18) . ?
C4' C4A' 1.436(18) . ?
C4A' C10' 1.365(17) . ?
C4A' C9A' 1.449(18) . ?
C5' C6' 1.380(19) . ?
C5' C10B 1.401(18) . ?
C6' C7' 1.431(19) . ?
C7' C8' 1.357(18) . ?
C8' C8A' 1.430(18) . ?
C8A' C9' 1.368(17) . ?
C8A' C10B 1.453(18) . ?
C9' C9A' 1.394(18) . ?
C10' C10B 1.401(18) . ?
C15' C16' 1.390(14) . ?
C15' C20' 1.400(14) . ?
C16' C17' 1.384(15) . ?
C17' C18' 1.374(15) . ?
C18' C19' 1.370(15) . ?
C19' C20' 1.382(15) . ?
C21' C22' 1.385(14) . ?
C21' C26' 1.391(14) . ?
C22' C23' 1.387(15) . ?
C23' C24' 1.373(15) . ?
C24' C25' 1.376(15) . ?
C25' C26' 1.386(15) . ?

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 P1 C21 105.48(11) . . ?
C2 P1 C15 104.94(11) . . ?
C21 P1 C15 106.58(10) . . ?
C2 P1 S1 113.55(9) . . ?
C21 P1 S1 112.15(7) . . ?
C15 P1 S1 113.46(8) . . ?
C2 C1 C9A 121.4(2) . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 P1 119.66(18) . . ?
C3 C2 P1 120.85(18) . . ?
C4 C3 C2 120.7(2) . . ?
C3 C4 C4A 121.5(2) . . ?
C10 C4A C4 122.8(2) . . ?
C10 C4A C9A 119.5(2) . . ?
C4 C4A C9A 117.8(2) . . ?
C6 C5 C10A 120.9(2) . . ?
C5 C6 C7 120.5(2) . . ?
C8 C7 C6 120.6(2) . . ?
C7 C8 C8A 121.1(2) . . ?
C9 C8A C8 122.3(2) . . ?
C9 C8A C10A 119.3(2) . . ?
C8 C8A C10A 118.4(2) . . ?
C8A C9 C9A 121.8(2) . . ?
C9 C9A C1 122.1(2) . . ?
C9 C9A C4A 118.8(2) . . ?
C1 C9A C4A 119.1(2) . . ?
C4A C10 C10A 121.6(2) . . ?
C10 C10A C5 122.5(2) . . ?
C10 C10A C8A 119.0(2) . . ?
C5 C10A C8A 118.5(2) . . ?
C20 C15 C16 119.6(2) . . ?
C20 C15 P1 118.50(17) . . ?
C16 C15 P1 121.75(18) . . ?
C17 C16 C15 120.0(2) . . ?
C18 C17 C16 120.0(2) . . ?
C19 C18 C17 120.3(2) . . ?
C18 C19 C20 120.4(2) . . ?
C19 C20 C15 119.7(2) . . ?
C26 C21 C22 119.3(2) . . ?
C26 C21 P1 120.39(18) . . ?
C22 C21 P1 119.50(18) . . ?
C23 C22 C21 120.2(2) . . ?
C24 C23 C22 120.3(2) . . ?
C23 C24 C25 120.1(2) . . ?
C24 C25 C26 119.8(2) . . ?
C25 C26 C21 120.3(2) . . ?
C2' P1' C15' 105.9(12) . . ?
C2' P1' C21' 110.3(12) . . ?
C15' P1' C21' 105.7(11) . . ?
C2' P1' S1' 113.1(9) . . ?
C15' P1' S1' 108.7(9) . . ?
C21' P1' S1' 112.7(8) . . ?
C2' C1' C9A' 125(2) . . ?
C1' C2' C3' 115.7(17) . . ?
C1' C2' P1' 122.3(16) . . ?
C3' C2' P1' 122.0(15) . . ?
C4' C3' C2' 122(2) . . ?
C3' C4' C4A' 123(2) . . ?
C10' C4A' C4' 125(2) . . ?
C10' C4A' C9A' 120.1(18) . . ?
C4' C4A' C9A' 115.3(17) . . ?
C6' C5' C10B 124(2) . . ?
C5' C6' C7' 117(2) . . ?
C8' C7' C6' 121(2) . . ?
C7' C8' C8A' 122(2) . . ?
C9' C8A' C8' 124(2) . . ?
C9' C8A' C10B 118.7(19) . . ?
C8' C8A' C10B 117.0(18) . . ?
C8A' C9' C9A' 125(2) . . ?
C9' C9A' C1' 125(2) . . ?
C9' C9A' C4A' 115.5(18) . . ?
C1' C9A' C4A' 119.0(18) . . ?
C4A' C10' C10B 124(2) . . ?
C10' C10B C5' 125(2) . . ?
C10' C10B C8A' 116.5(18) . . ?
C5' C10B C8A' 118.0(18) . . ?
C16' C15' C20' 120.1(16) . . ?
C16' C15' P1' 121.4(14) . . ?
C20' C15' P1' 117.6(14) . . ?
C17' C16' C15' 119.1(18) . . ?
C18' C17' C16' 120.6(19) . . ?
C19' C18' C17' 121(2) . . ?
C18' C19' C20' 120.1(19) . . ?
C19' C20' C15' 119.4(16) . . ?
C22' C21' C26' 117.1(15) . . ?
C22' C21' P1' 118.8(14) . . ?
C26' C21' P1' 123.7(15) . . ?
C21' C22' C23' 122.5(16) . . ?
C24' C23' C22' 119.7(17) . . ?
C23' C24' C25' 118.6(19) . . ?
C24' C25' C26' 121.8(18) . . ?
C25' C26' C21' 120.3(17) . . ?

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
C9A C1 C2 C3 -0.8(4) . . . . ?
C9A C1 C2 P1 -179.0(2) . . . . ?
C21 P1 C2 C1 -127.5(2) . . . . ?
C15 P1 C2 C1 120.2(2) . . . . ?
S1 P1 C2 C1 -4.3(3) . . . . ?
C21 P1 C2 C3 54.4(2) . . . . ?
C15 P1 C2 C3 -57.9(2) . . . . ?
S1 P1 C2 C3 177.63(18) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
P1 C2 C3 C4 178.9(2) . . . . ?
C2 C3 C4 C4A 0.0(4) . . . . ?
C3 C4 C4A C10 178.5(3) . . . . ?
C3 C4 C4A C9A -0.8(4) . . . . ?
C10A C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 C8A -2.0(4) . . . . ?
C7 C8 C8A C9 -178.1(3) . . . . ?
C7 C8 C8A C10A 1.4(4) . . . . ?
C8 C8A C9 C9A 177.5(3) . . . . ?
C10A C8A C9 C9A -2.0(4) . . . . ?
C8A C9 C9A C1 -179.6(3) . . . . ?
C8A C9 C9A C4A 0.5(4) . . . . ?
C2 C1 C9A C9 -179.9(3) . . . . ?
C2 C1 C9A C4A 0.1(4) . . . . ?
C10 C4A C9A C9 1.4(4) . . . . ?
C4 C4A C9A C9 -179.3(3) . . . . ?
C10 C4A C9A C1 -178.6(3) . . . . ?
C4 C4A C9A C1 0.7(4) . . . . ?
C4 C4A C10 C10A 179.0(3) . . . . ?
C9A C4A C10 C10A -1.7(5) . . . . ?
C4A C10 C10A C5 -178.0(3) . . . . ?
C4A C10 C10A C8A 0.2(5) . . . . ?
C6 C5 C10A C10 176.5(3) . . . . ?
C6 C5 C10A C8A -1.7(4) . . . . ?
C9 C8A C10A C10 1.6(4) . . . . ?
C8 C8A C10A C10 -177.9(3) . . . . ?
C9 C8A C10A C5 179.9(3) . . . . ?
C8 C8A C10A C5 0.4(4) . . . . ?
C2 P1 C15 C20 -103.2(2) . . . . ?
C21 P1 C15 C20 145.25(18) . . . . ?
S1 P1 C15 C20 21.3(2) . . . . ?
C2 P1 C15 C16 72.9(2) . . . . ?
C21 P1 C15 C16 -38.7(2) . . . . ?
S1 P1 C15 C16 -162.62(18) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
P1 C15 C16 C17 -175.68(19) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C16 C15 C20 C19 -0.2(4) . . . . ?
P1 C15 C20 C19 175.98(19) . . . . ?
C2 P1 C21 C26 -154.18(18) . . . . ?
C15 P1 C21 C26 -43.0(2) . . . . ?
S1 P1 C21 C26 81.74(18) . . . . ?
C2 P1 C21 C22 36.38(19) . . . . ?
C15 P1 C21 C22 147.57(17) . . . . ?
S1 P1 C21 C22 -87.71(17) . . . . ?
C26 C21 C22 C23 0.9(3) . . . . ?
P1 C21 C22 C23 170.48(18) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C22 C21 C26 C25 -0.6(3) . . . . ?
P1 C21 C26 C25 -170.02(18) . . . . ?
C9A' C1' C2' C3' -4(7) . . . . ?
C9A' C1' C2' P1' 176(4) . . . . ?
C15' P1' C2' C1' 57(4) . . . . ?
C21' P1' C2' C1' -57(4) . . . . ?
S1' P1' C2' C1' 176(3) . . . . ?
C15' P1' C2' C3' -124(3) . . . . ?
C21' P1' C2' C3' 122(3) . . . . ?
S1' P1' C2' C3' -5(3) . . . . ?
C1' C2' C3' C4' 8(6) . . . . ?
P1' C2' C3' C4' -172(3) . . . . ?
C2' C3' C4' C4A' -7(7) . . . . ?
C3' C4' C4A' C10' -176(5) . . . . ?
C3' C4' C4A' C9A' 2(7) . . . . ?
C10B C5' C6' C7' -1(8) . . . . ?
C5' C6' C7' C8' 8(7) . . . . ?
C6' C7' C8' C8A' -7(8) . . . . ?
C7' C8' C8A' C9' -179(6) . . . . ?
C7' C8' C8A' C10B -1(8) . . . . ?
C8' C8A' C9' C9A' -180(5) . . . . ?
C10B C8A' C9' C9A' 2(10) . . . . ?
C8A' C9' C9A' C1' 178(6) . . . . ?
C8A' C9' C9A' C4A' 0(9) . . . . ?
C2' C1' C9A' C9' -179(5) . . . . ?
C2' C1' C9A' C4A' -1(8) . . . . ?
C10' C4A' C9A' C9' -1(8) . . . . ?
C4' C4A' C9A' C9' -180(5) . . . . ?
C10' C4A' C9A' C1' -180(5) . . . . ?
C4' C4A' C9A' C1' 2(7) . . . . ?
C4' C4A' C10' C10B 179(5) . . . . ?
C9A' C4A' C10' C10B 1(9) . . . . ?
C4A' C10' C10B C5' 172(5) . . . . ?
C4A' C10' C10B C8A' 1(8) . . . . ?
C6' C5' C10B C10' -177(5) . . . . ?
C6' C5' C10B C8A' -7(8) . . . . ?
C9' C8A' C10B C10' -2(8) . . . . ?
C8' C8A' C10B C10' 179(5) . . . . ?
C9' C8A' C10B C5' -174(6) . . . . ?
C8' C8A' C10B C5' 8(8) . . . . ?
C2' P1' C15' C16' -115(2) . . . . ?
C21' P1' C15' C16' 2(2) . . . . ?
S1' P1' C15' C16' 123.3(19) . . . . ?
C2' P1' C15' C20' 54(2) . . . . ?
C21' P1' C15' C20' 171(2) . . . . ?
S1' P1' C15' C20' -67(2) . . . . ?
C20' C15' C16' C17' 0(2) . . . . ?
P1' C15' C16' C17' 169(2) . . . . ?
C15' C16' C17' C18' -2(2) . . . . ?
C16' C17' C18' C19' 5(4) . . . . ?
C17' C18' C19' C20' -6(6) . . . . ?
C18' C19' C20' C15' 4(5) . . . . ?
C16' C15' C20' C19' -1(4) . . . . ?
P1' C15' C20' C19' -171(3) . . . . ?
C2' P1' C21' C22' -152.7(17) . . . . ?
C15' P1' C21' C22' 93.2(19) . . . . ?
S1' P1' C21' C22' -25(2) . . . . ?
C2' P1' C21' C26' 19(3) . . . . ?
C15' P1' C21' C26' -95(2) . . . . ?
S1' P1' C21' C26' 146(2) . . . . ?
C26' C21' C22' C23' -1(2) . . . . ?
P1' C21' C22' C23' 171(2) . . . . ?
C21' C22' C23' C24' -1(2) . . . . ?
C22' C23' C24' C25' 4(5) . . . . ?
C23' C24' C25' C26' -5(6) . . . . ?
C24' C25' C26' C21' 2(6) . . . . ?
C22' C21' C26' C25' 1(4) . . . . ?
P1' C21' C26' C25' -171(3) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.055



