# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Ly200524_a
_database_code_depnum_ccdc_archive 'CCDC 2249006'
loop_
_audit_author_name
_audit_author_address
'Yang Li'
;Nanjing Agricultural University
China
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2024-03-07 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         'C38 H27 O2 P'
_chemical_formula_sum            'C38 H27 O2 P'
_chemical_formula_weight         546.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0902(10)
_cell_length_b                   20.276(2)
_cell_length_c                   14.0678(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.978(3)
_cell_angle_gamma                90
_cell_volume                     2780.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7231
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source.type              microfocus
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16608
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.009
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6321
_reflns_number_gt                4550
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0528P)²+0.6957P] 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         6321
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.65207(5) 0.71512(2) 0.56739(3) 0.03622(13) Uani 1 1 d . . . . .
O1 O 0.62854(14) 0.73033(6) 0.66466(9) 0.0521(4) Uani 1 1 d . . . . .
O2 O 0.80655(11) 0.58578(6) 0.46330(8) 0.0383(3) Uani 1 1 d . . . . .
C1 C 0.9144(2) 0.57469(11) 0.92749(15) 0.0596(6) Uani 1 1 d . . . . .
H1 H 0.946052 0.569430 0.995266 0.071 Uiso 1 1 calc R U . . .
C2 C 0.9959(2) 0.55761(10) 0.86815(15) 0.0527(5) Uani 1 1 d . . . . .
H2 H 1.082981 0.540765 0.896213 0.063 Uiso 1 1 calc R U . . .
C3 C 0.95154(18) 0.56482(8) 0.76473(13) 0.0409(4) Uani 1 1 d . . . . .
C4 C 0.81667(17) 0.58990(8) 0.72316(12) 0.0357(4) Uani 1 1 d . . . . .
C5 C 0.77451(16) 0.59590(7) 0.61923(12) 0.0329(4) Uani 1 1 d . . . . .
C6 C 0.64496(16) 0.62265(8) 0.54900(12) 0.0329(4) Uani 1 1 d . . . . .
C7 C 0.66873(17) 0.60114(8) 0.45223(12) 0.0344(4) Uani 1 1 d . . . . .
C8 C 0.57175(18) 0.59007(8) 0.36857(12) 0.0362(4) Uani 1 1 d . . . . .
C9 C 0.60690(18) 0.56982(8) 0.27677(12) 0.0385(4) Uani 1 1 d . . . . .
C10 C 0.5462(2) 0.51478(9) 0.22363(13) 0.0474(5) Uani 1 1 d . . . . .
H10 H 0.484342 0.489611 0.247052 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5763(2) 0.49704(10) 0.13709(14) 0.0524(5) Uani 1 1 d . . . . .
H11 H 0.534998 0.460025 0.102859 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6669(2) 0.53373(11) 0.10100(14) 0.0525(5) Uani 1 1 d . . . . .
H12 H 0.686235 0.521917 0.042127 0.063 Uiso 1 1 calc R U . . .
C13 C 1.0964(3) 0.75989(14) 0.5716(3) 0.0931(10) Uani 1 1 d . . . . .
H13 H 1.188508 0.767092 0.575003 0.112 Uiso 1 1 calc R U . . .
C14 C 1.0549(3) 0.75522(13) 0.6562(2) 0.0844(9) Uani 1 1 d . . . . .
H14 H 1.118608 0.759707 0.716808 0.101 Uiso 1 1 calc R U . . .
C15 C 0.9183(2) 0.74383(10) 0.65245(17) 0.0610(6) Uani 1 1 d . . . . .
H15 H 0.890210 0.740828 0.710275 0.073 Uiso 1 1 calc R U . . .
C16 C 0.82339(18) 0.73691(8) 0.56177(14) 0.0425(4) Uani 1 1 d . . . . .
C17 C 0.8661(2) 0.74277(10) 0.47629(17) 0.0557(5) Uani 1 1 d . . . . .
H17 H 0.802799 0.739158 0.415343 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0038(3) 0.75407(13) 0.4817(2) 0.0801(8) Uani 1 1 d . . . . .
H18 H 1.032897 0.757671 0.424335 0.096 Uiso 1 1 calc R U . . .
C19 C 0.50744(17) 0.59525(9) 0.55834(13) 0.0403(4) Uani 1 1 d . . . . .
H19A H 0.518808 0.549165 0.577186 0.048 Uiso 1 1 calc R U . . .
H19B H 0.479917 0.618839 0.610116 0.048 Uiso 1 1 calc R U . . .
C20 C 0.39557(18) 0.60127(8) 0.46386(14) 0.0407(4) Uani 1 1 d . . . . .
C21 C 0.26021(19) 0.60686(10) 0.46722(17) 0.0541(5) Uani 1 1 d . . . . .
H21 H 0.239613 0.610147 0.527771 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1549(2) 0.60761(11) 0.38153(19) 0.0640(6) Uani 1 1 d . . . . .
H22 H 0.064202 0.610604 0.384678 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1850(2) 0.60392(11) 0.29238(18) 0.0616(6) Uani 1 1 d . . . . .
H23 H 0.114323 0.603991 0.234861 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3193(2) 0.60010(10) 0.28707(15) 0.0521(5) Uani 1 1 d . . . . .
H24 H 0.338318 0.599053 0.225846 0.063 Uiso 1 1 calc R U . . .
C25 C 0.42712(18) 0.59779(8) 0.37232(13) 0.0399(4) Uani 1 1 d . . . . .
C26 C 0.7290(2) 0.58817(10) 0.15255(14) 0.0536(5) Uani 1 1 d . . . . .
H26 H 0.790978 0.612992 0.128685 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6993(2) 0.60581(9) 0.23945(14) 0.0458(4) Uani 1 1 d . . . . .
H27 H 0.742031 0.642519 0.273762 0.055 Uiso 1 1 calc R U . . .
C28 C 0.86242(17) 0.57864(8) 0.56394(12) 0.0355(4) Uani 1 1 d . . . . .
C29 C 0.99531(18) 0.55498(8) 0.60319(14) 0.0411(4) Uani 1 1 d . . . . .
H29 H 1.052585 0.544286 0.563224 0.049 Uiso 1 1 calc R U . . .
C30 C 1.03712(19) 0.54828(9) 0.70317(14) 0.0442(4) Uani 1 1 d . . . . .
H30 H 1.124818 0.532318 0.731603 0.053 Uiso 1 1 calc R U . . .
C31 C 0.7827(2) 0.60026(10) 0.88672(14) 0.0514(5) Uani 1 1 d . . . . .
H31 H 0.727678 0.612281 0.927671 0.062 Uiso 1 1 calc R U . . .
C32 C 0.7349(2) 0.60756(8) 0.78717(13) 0.0415(4) Uani 1 1 d . . . . .
H32 H 0.647331 0.624392 0.761058 0.050 Uiso 1 1 calc R U . . .
C33 C 0.52781(17) 0.75764(8) 0.47055(14) 0.0397(4) Uani 1 1 d . . . . .
C34 C 0.4373(2) 0.79754(10) 0.50403(17) 0.0554(5) Uani 1 1 d . . . . .
H34 H 0.444097 0.800576 0.571093 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3372(2) 0.83269(11) 0.4378(2) 0.0727(7) Uani 1 1 d . . . . .
H35 H 0.276510 0.859193 0.460377 0.087 Uiso 1 1 calc R U . . .
C36 C 0.3271(2) 0.82854(11) 0.3385(2) 0.0694(7) Uani 1 1 d . . . . .
H36 H 0.259066 0.851954 0.294146 0.083 Uiso 1 1 calc R U . . .
C37 C 0.4171(2) 0.79003(10) 0.30461(16) 0.0584(6) Uani 1 1 d . . . . .
H37 H 0.410664 0.787746 0.237546 0.070 Uiso 1 1 calc R U . . .
C38 C 0.51734(19) 0.75461(9) 0.37063(14) 0.0465(5) Uani 1 1 d . . . . .
H38 H 0.578236 0.728539 0.347598 0.056 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 O1 1.4805(13) . ?
P1 C16 1.8057(19) . ?
P1 C33 1.8134(18) . ?
P1 C6 1.8914(16) . ?
O2 C28 1.389(2) . ?
O2 C7 1.3939(19) . ?
C1 C2 1.359(3) . ?
C1 C31 1.404(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.415(3) . ?
C2 H2 0.9300 . ?
C3 C30 1.412(3) . ?
C3 C4 1.429(2) . ?
C4 C32 1.415(2) . ?
C4 C5 1.418(2) . ?
C5 C28 1.368(2) . ?
C5 C6 1.520(2) . ?
C6 C7 1.507(2) . ?
C6 C19 1.532(2) . ?
C7 C8 1.341(2) . ?
C8 C25 1.482(2) . ?
C8 C9 1.483(2) . ?
C9 C27 1.390(3) . ?
C9 C10 1.394(2) . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(3) . ?
C11 H11 0.9300 . ?
C12 C26 1.379(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(4) . ?
C13 C18 1.370(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.510(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.383(3) . ?
C20 C25 1.406(2) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(3) . ?
C24 H24 0.9300 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.397(2) . ?
C29 C30 1.367(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.366(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.384(3) . ?
C33 C34 1.390(3) . ?
C34 C35 1.382(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

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 C16 111.93(9) . . ?
O1 P1 C33 110.51(8) . . ?
C16 P1 C33 109.55(8) . . ?
O1 P1 C6 108.87(7) . . ?
C16 P1 C6 103.85(8) . . ?
C33 P1 C6 111.97(8) . . ?
C28 O2 C7 105.51(12) . . ?
C2 C1 C31 120.15(19) . . ?
C2 C1 H1 119.9 . . ?
C31 C1 H1 119.9 . . ?
C1 C2 C3 121.62(19) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C30 C3 C2 121.66(18) . . ?
C30 C3 C4 120.14(16) . . ?
C2 C3 C4 118.20(18) . . ?
C32 C4 C5 124.42(16) . . ?
C32 C4 C3 118.66(16) . . ?
C5 C4 C3 116.92(16) . . ?
C28 C5 C4 119.89(16) . . ?
C28 C5 C6 107.26(14) . . ?
C4 C5 C6 132.76(15) . . ?
C7 C6 C5 99.96(13) . . ?
C7 C6 C19 109.38(13) . . ?
C5 C6 C19 117.43(14) . . ?
C7 C6 P1 113.67(11) . . ?
C5 C6 P1 105.60(11) . . ?
C19 C6 P1 110.55(11) . . ?
C8 C7 O2 122.77(15) . . ?
C8 C7 C6 126.23(15) . . ?
O2 C7 C6 110.55(13) . . ?
C7 C8 C25 116.94(15) . . ?
C7 C8 C9 121.75(16) . . ?
C25 C8 C9 121.30(15) . . ?
C27 C9 C10 117.55(17) . . ?
C27 C9 C8 121.24(16) . . ?
C10 C9 C8 121.19(16) . . ?
C11 C10 C9 121.12(18) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.35(19) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C26 119.65(18) . . ?
C11 C12 H12 120.2 . . ?
C26 C12 H12 120.2 . . ?
C14 C13 C18 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C18 C13 H13 119.7 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.59(19) . . ?
C17 C16 P1 125.15(15) . . ?
C15 C16 P1 115.13(16) . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.9(3) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C6 112.51(14) . . ?
C20 C19 H19A 109.1 . . ?
C6 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C6 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C25 119.65(17) . . ?
C21 C20 C19 119.77(17) . . ?
C25 C20 C19 120.50(15) . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.73(19) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 118.31(17) . . ?
C24 C25 C8 121.94(17) . . ?
C20 C25 C8 119.73(15) . . ?
C27 C26 C12 120.01(19) . . ?
C27 C26 H26 120.0 . . ?
C12 C26 H26 120.0 . . ?
C26 C27 C9 121.30(18) . . ?
C26 C27 H27 119.3 . . ?
C9 C27 H27 119.3 . . ?
C5 C28 O2 113.63(15) . . ?
C5 C28 C29 124.09(16) . . ?
O2 C28 C29 122.27(15) . . ?
C30 C29 C28 116.77(17) . . ?
C30 C29 H29 121.6 . . ?
C28 C29 H29 121.6 . . ?
C29 C30 C3 122.18(17) . . ?
C29 C30 H30 118.9 . . ?
C3 C30 H30 118.9 . . ?
C32 C31 C1 120.32(19) . . ?
C32 C31 H31 119.8 . . ?
C1 C31 H31 119.8 . . ?
C31 C32 C4 121.03(18) . . ?
C31 C32 H32 119.5 . . ?
C4 C32 H32 119.5 . . ?
C38 C33 C34 119.05(18) . . ?
C38 C33 P1 126.77(14) . . ?
C34 C33 P1 114.17(15) . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.8(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 120.62(19) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?

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
C31 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C30 178.75(19) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C30 C3 C4 C32 -178.41(15) . . . . ?
C2 C3 C4 C32 1.2(2) . . . . ?
C30 C3 C4 C5 1.0(2) . . . . ?
C2 C3 C4 C5 -179.33(15) . . . . ?
C32 C4 C5 C28 178.71(15) . . . . ?
C3 C4 C5 C28 -0.7(2) . . . . ?
C32 C4 C5 C6 2.6(3) . . . . ?
C3 C4 C5 C6 -176.84(16) . . . . ?
C28 C5 C6 C7 12.77(16) . . . . ?
C4 C5 C6 C7 -170.74(17) . . . . ?
C28 C5 C6 C19 130.85(15) . . . . ?
C4 C5 C6 C19 -52.7(2) . . . . ?
C28 C5 C6 P1 -105.41(13) . . . . ?
C4 C5 C6 P1 71.1(2) . . . . ?
O1 P1 C6 C7 -179.55(11) . . . . ?
C16 P1 C6 C7 -60.15(13) . . . . ?
C33 P1 C6 C7 57.96(14) . . . . ?
O1 P1 C6 C5 -70.98(12) . . . . ?
C16 P1 C6 C5 48.42(13) . . . . ?
C33 P1 C6 C5 166.53(11) . . . . ?
O1 P1 C6 C19 57.00(13) . . . . ?
C16 P1 C6 C19 176.40(12) . . . . ?
C33 P1 C6 C19 -65.49(13) . . . . ?
C28 O2 C7 C8 -156.70(16) . . . . ?
C28 O2 C7 C6 16.08(16) . . . . ?
C5 C6 C7 C8 154.72(16) . . . . ?
C19 C6 C7 C8 30.8(2) . . . . ?
P1 C6 C7 C8 -93.26(18) . . . . ?
C5 C6 C7 O2 -17.76(16) . . . . ?
C19 C6 C7 O2 -141.65(14) . . . . ?
P1 C6 C7 O2 94.27(13) . . . . ?
O2 C7 C8 C25 169.65(14) . . . . ?
C6 C7 C8 C25 -2.0(2) . . . . ?
O2 C7 C8 C9 -9.2(2) . . . . ?
C6 C7 C8 C9 179.14(15) . . . . ?
C7 C8 C9 C27 -53.0(2) . . . . ?
C25 C8 C9 C27 128.20(18) . . . . ?
C7 C8 C9 C10 128.42(19) . . . . ?
C25 C8 C9 C10 -50.4(2) . . . . ?
C27 C9 C10 C11 -0.4(3) . . . . ?
C8 C9 C10 C11 178.30(17) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C26 0.7(3) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C14 C15 C16 P1 174.82(17) . . . . ?
O1 P1 C16 C17 -164.51(15) . . . . ?
C33 P1 C16 C17 -41.56(18) . . . . ?
C6 P1 C16 C17 78.20(17) . . . . ?
O1 P1 C16 C15 19.66(17) . . . . ?
C33 P1 C16 C15 142.61(14) . . . . ?
C6 P1 C16 C15 -97.63(15) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
P1 C16 C17 C18 -174.25(17) . . . . ?
C14 C13 C18 C17 -0.5(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C7 C6 C19 C20 -42.59(19) . . . . ?
C5 C6 C19 C20 -155.49(14) . . . . ?
P1 C6 C19 C20 83.31(16) . . . . ?
C6 C19 C20 C21 -151.93(16) . . . . ?
C6 C19 C20 C25 31.4(2) . . . . ?
C25 C20 C21 C22 1.4(3) . . . . ?
C19 C20 C21 C22 -175.26(18) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 2.1(3) . . . . ?
C23 C24 C25 C20 -1.7(3) . . . . ?
C23 C24 C25 C8 176.66(18) . . . . ?
C21 C20 C25 C24 0.0(3) . . . . ?
C19 C20 C25 C24 176.64(16) . . . . ?
C21 C20 C25 C8 -178.42(16) . . . . ?
C19 C20 C25 C8 -1.8(2) . . . . ?
C7 C8 C25 C24 167.46(17) . . . . ?
C9 C8 C25 C24 -13.6(2) . . . . ?
C7 C8 C25 C20 -14.2(2) . . . . ?
C9 C8 C25 C20 164.71(15) . . . . ?
C11 C12 C26 C27 -0.5(3) . . . . ?
C12 C26 C27 C9 -0.2(3) . . . . ?
C10 C9 C27 C26 0.6(3) . . . . ?
C8 C9 C27 C26 -178.04(17) . . . . ?
C4 C5 C28 O2 178.75(13) . . . . ?
C6 C5 C28 O2 -4.22(18) . . . . ?
C4 C5 C28 C29 -0.3(2) . . . . ?
C6 C5 C28 C29 176.77(16) . . . . ?
C7 O2 C28 C5 -7.29(17) . . . . ?
C7 O2 C28 C29 171.75(15) . . . . ?
C5 C28 C29 C30 0.9(3) . . . . ?
O2 C28 C29 C30 -178.06(15) . . . . ?
C28 C29 C30 C3 -0.5(3) . . . . ?
C2 C3 C30 C29 179.93(17) . . . . ?
C4 C3 C30 C29 -0.4(3) . . . . ?
C2 C1 C31 C32 0.6(3) . . . . ?
C1 C31 C32 C4 -0.3(3) . . . . ?
C5 C4 C32 C31 179.92(17) . . . . ?
C3 C4 C32 C31 -0.7(2) . . . . ?
O1 P1 C33 C38 -179.24(15) . . . . ?
C16 P1 C33 C38 56.97(18) . . . . ?
C6 P1 C33 C38 -57.69(18) . . . . ?
O1 P1 C33 C34 1.78(16) . . . . ?
C16 P1 C33 C34 -122.01(14) . . . . ?
C6 P1 C33 C34 123.34(14) . . . . ?
C38 C33 C34 C35 1.0(3) . . . . ?
P1 C33 C34 C35 -179.92(17) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C34 C33 C38 C37 -0.9(3) . . . . ?
P1 C33 C38 C37 -179.82(15) . . . . ?
C36 C37 C38 C33 0.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C34 H34 O1 0.93 2.44 2.904(2) 110.8 . yes

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.039



####################################################################### 
# 
# 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_Ly201215_a
_database_code_depnum_ccdc_archive 'CCDC 2249732'
loop_
_audit_author_name
_audit_author_address
'Yang Li'
;Nanjing Agricultural University
China
;
_audit_update_record             
;
2023-03-18 deposited with the CCDC.	2024-03-07 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         'C30 H25 O3 P, H2 O'
_chemical_formula_sum            'C30 H27 O4 P'
_chemical_formula_weight         482.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.9061(16)
_cell_length_b                   10.4242(18)
_cell_length_c                   14.312(3)
_cell_angle_alpha                74.291(5)
_cell_angle_beta                 76.463(5)
_cell_angle_gamma                86.731(5)
_cell_volume                     1243.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5609
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            15418
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.518
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4344
_reflns_number_gt                2801
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1052P)²+0.9165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4344
_refine_ls_number_parameters     329
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.055
_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
C1 C 0.7414(4) 0.4950(3) 0.7991(2) 0.0485(8) Uani 1 1 d . . . . .
C2 C 0.6406(4) 0.4000(3) 0.8601(2) 0.0439(8) Uani 1 1 d . . . . .
C3 C 0.7004(4) 0.2928(3) 0.9336(2) 0.0444(8) Uani 1 1 d . . . . .
C4 C 0.6171(4) 0.1773(3) 0.9898(3) 0.0579(9) Uani 1 1 d . . . . .
H4 H 0.521139 0.162837 0.979031 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6750(5) 0.0842(4) 1.0611(3) 0.0695(11) Uani 1 1 d . . . . .
H5 H 0.619362 0.006600 1.096833 0.083 Uiso 1 1 calc R U . . .
C6 C 0.8131(6) 0.1056(5) 1.0792(3) 0.0838(14) Uani 1 1 d . . . . .
H6 H 0.851681 0.042130 1.127095 0.101 Uiso 1 1 calc R U . . .
C7 C 0.8969(5) 0.2206(5) 1.0272(3) 0.0841(14) Uani 1 1 d . . . . .
H7 H 0.989266 0.236902 1.041837 0.101 Uiso 1 1 calc R U . . .
C8 C 0.8416(4) 0.3110(4) 0.9531(3) 0.0593(10) Uani 1 1 d . . . . .
C9 C 0.9087(4) 0.4808(4) 0.8071(3) 0.0667(11) Uani 1 1 d . . . . .
H9A H 0.961226 0.424274 0.765863 0.080 Uiso 1 1 calc R U . . .
H9B H 0.958036 0.567793 0.781044 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4736(4) 0.3933(3) 0.8591(2) 0.0473(8) Uani 1 1 d . . . . .
C11 C 0.4348(4) 0.3152(3) 0.7958(3) 0.0510(9) Uani 1 1 d . . . . .
C12 C 0.2847(5) 0.2974(4) 0.7890(4) 0.0847(14) Uani 1 1 d . . . . .
H12 H 0.203218 0.333110 0.827692 0.102 Uiso 1 1 calc R U . . .
C13 C 0.2535(6) 0.2268(5) 0.7250(5) 0.0949(16) Uani 1 1 d . . . . .
H13 H 0.152013 0.217637 0.721267 0.114 Uiso 1 1 calc R U . . .
C14 C 0.3683(7) 0.1720(5) 0.6690(4) 0.0863(14) Uani 1 1 d . . . . .
C15 C 0.5132(6) 0.1849(5) 0.6753(3) 0.0806(13) Uani 1 1 d . . . . .
H15 H 0.592741 0.144975 0.638335 0.097 Uiso 1 1 calc R U . . .
C16 C 0.5470(5) 0.2567(4) 0.7361(3) 0.0647(10) Uani 1 1 d . . . . .
H16 H 0.649872 0.266032 0.736969 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3713(4) 0.4541(5) 0.9145(3) 0.0729(12) Uani 1 1 d . . . . .
H17A H 0.266967 0.449420 0.915376 0.088 Uiso 1 1 calc R U . . .
H17B H 0.403203 0.501778 0.952788 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5273(4) 0.6507(3) 0.6750(3) 0.0534(9) Uani 1 1 d . . . . .
C20 C 0.4145(4) 0.7195(4) 0.7260(3) 0.0647(10) Uani 1 1 d . . . . .
H20 H 0.436457 0.754615 0.774560 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2703(5) 0.7365(4) 0.7054(3) 0.0757(12) Uani 1 1 d . . . . .
H21 H 0.195035 0.781727 0.740946 0.091 Uiso 1 1 calc R U . . .
C22 C 0.2363(5) 0.6875(5) 0.6333(3) 0.0760(12) Uani 1 1 d . . . . .
H22 H 0.138752 0.699432 0.619468 0.091 Uiso 1 1 calc R U . . .
C23 C 0.3472(6) 0.6210(5) 0.5820(4) 0.0873(14) Uani 1 1 d . . . . .
H23 H 0.325256 0.587849 0.532454 0.105 Uiso 1 1 calc R U . . .
C24 C 0.4912(5) 0.6025(4) 0.6026(3) 0.0765(12) Uani 1 1 d . . . . .
H24 H 0.565458 0.556532 0.566911 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7701(4) 0.7763(4) 0.7236(3) 0.0671(11) Uani 1 1 d . . . . .
C26 C 0.7373(5) 0.7888(4) 0.8199(4) 0.0802(13) Uani 1 1 d . . . . .
H26 H 0.688730 0.719069 0.872176 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7763(6) 0.9046(6) 0.8395(5) 0.1043(17) Uani 1 1 d . . . . .
H27 H 0.753256 0.912221 0.904560 0.125 Uiso 1 1 calc R U . . .
C28 C 0.8472(7) 1.0058(6) 0.7645(8) 0.138(3) Uani 1 1 d . . . . .
H28 H 0.871689 1.083465 0.777899 0.166 Uiso 1 1 calc R U . . .
C29 C 0.8836(9) 0.9953(7) 0.6690(8) 0.159(4) Uani 1 1 d . . . . .
H29 H 0.934606 1.065170 0.617960 0.191 Uiso 1 1 calc R U . . .
C30 C 0.8448(6) 0.8803(5) 0.6469(5) 0.115(2) Uani 1 1 d . . . . .
H30 H 0.868983 0.873813 0.581474 0.138 Uiso 1 1 calc R U . . .
O1 O 0.9263(3) 0.4268(3) 0.9043(2) 0.0760(8) Uani 1 1 d . . . . .
O2 O 0.3264(7) 0.1002(4) 0.6079(4) 0.1417(17) Uani 1 1 d D U . . .
O3 O 0.8311(3) 0.6071(3) 0.6033(2) 0.0834(9) Uani 1 1 d . . . . .
O4 O 0.0587(5) 0.6599(3) 0.4135(3) 0.1069(12) Uani 1 1 d G . . . .
H4A H -0.017834 0.649487 0.463222 0.160 Uiso 1 1 d G U . . .
H4B H 0.090440 0.581283 0.414001 0.160 Uiso 1 1 d G U . . .
P1 P 0.72081(11) 0.62920(10) 0.69329(7) 0.0572(4) Uani 1 1 d . . . . .
C18A C 0.4337(12) 0.0425(9) 0.5435(7) 0.137(3) Uani 0.648(10) 1 d D U P A 1
H18A H 0.381298 -0.001724 0.509387 0.205 Uiso 0.648(10) 1 d R U P A 1
H18B H 0.501138 0.110156 0.495647 0.205 Uiso 0.648(10) 1 d R U P A 1
H18C H 0.493118 -0.021144 0.581917 0.205 Uiso 0.648(10) 1 d R U P A 1
C18B C 0.1830(17) 0.0805(19) 0.5886(15) 0.148(5) Uani 0.352(10) 1 d D U P A 2
H18D H 0.195697 0.022503 0.545421 0.222 Uiso 0.352(10) 1 d R U P A 2
H18E H 0.105767 0.044163 0.648031 0.222 Uiso 0.352(10) 1 d R U P A 2
H18F H 0.151307 0.166853 0.554981 0.222 Uiso 0.352(10) 1 d 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
C1 C2 1.347(4) . ?
C1 C9 1.517(5) . ?
C1 P1 1.800(3) . ?
C2 C3 1.482(4) . ?
C2 C10 1.497(4) . ?
C3 C8 1.384(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9300 . ?
C8 O1 1.383(4) . ?
C9 O1 1.395(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C17 1.315(5) . ?
C10 C11 1.477(5) . ?
C11 C16 1.383(5) . ?
C11 C12 1.389(5) . ?
C12 C13 1.401(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.346(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.331(6) . ?
C14 O2 1.416(6) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9300 . ?
C17 H17B 0.9300 . ?
C19 C24 1.374(6) . ?
C19 C20 1.383(5) . ?
C19 P1 1.796(4) . ?
C20 C21 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.381(6) . ?
C25 C30 1.385(6) . ?
C25 P1 1.805(5) . ?
C26 C27 1.391(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.345(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.400(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
O2 C18A 1.394(8) . ?
O2 C18B 1.405(9) . ?
O3 P1 1.489(3) . ?
O4 H4A 0.8499 . ?
O4 H4B 0.8501 . ?
C18A C18A 1.877(18) 2_656 ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18B H18D 0.9601 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?

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 C1 C9 117.8(3) . . ?
C2 C1 P1 130.9(3) . . ?
C9 C1 P1 110.6(2) . . ?
C1 C2 C3 117.3(3) . . ?
C1 C2 C10 125.3(3) . . ?
C3 C2 C10 117.4(3) . . ?
C8 C3 C4 117.6(3) . . ?
C8 C3 C2 118.9(3) . . ?
C4 C3 C2 123.4(3) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 O1 117.5(4) . . ?
C7 C8 C3 121.6(4) . . ?
O1 C8 C3 120.7(3) . . ?
O1 C9 C1 113.4(3) . . ?
O1 C9 H9A 108.9 . . ?
C1 C9 H9A 108.9 . . ?
O1 C9 H9B 108.9 . . ?
C1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C17 C10 C11 124.2(3) . . ?
C17 C10 C2 119.2(3) . . ?
C11 C10 C2 116.7(3) . . ?
C16 C11 C12 114.6(4) . . ?
C16 C11 C10 122.1(3) . . ?
C12 C11 C10 123.3(4) . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 O2 123.6(6) . . ?
C13 C14 O2 117.3(5) . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 123.0(4) . . ?
C15 C16 H16 118.5 . . ?
C11 C16 H16 118.5 . . ?
C10 C17 H17A 120.0 . . ?
C10 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C24 C19 C20 118.0(4) . . ?
C24 C19 P1 118.3(3) . . ?
C20 C19 P1 123.7(3) . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C26 C25 C30 118.9(5) . . ?
C26 C25 P1 122.7(3) . . ?
C30 C25 P1 118.4(4) . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.1(7) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.5(7) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 120.6(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.2(7) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C8 O1 C9 113.4(3) . . ?
C18A O2 C14 123.3(7) . . ?
C18B O2 C14 131.6(10) . . ?
H4A O4 H4B 104.5 . . ?
O3 P1 C19 111.39(18) . . ?
O3 P1 C1 108.32(15) . . ?
C19 P1 C1 114.06(16) . . ?
O3 P1 C25 111.69(19) . . ?
C19 P1 C25 107.13(17) . . ?
C1 P1 C25 104.05(18) . . ?
O2 C18A C18A 175.9(11) . 2_656 ?
O2 C18A H18A 110.0 . . ?
C18A C18A H18A 66.0 2_656 . ?
O2 C18A H18B 109.7 . . ?
C18A C18A H18B 73.3 2_656 . ?
H18A C18A H18B 109.5 . . ?
O2 C18A H18C 108.7 . . ?
C18A C18A H18C 72.3 2_656 . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O2 C18B H18D 109.5 . . ?
O2 C18B H18E 113.0 . . ?
H18D C18B H18E 109.5 . . ?
O2 C18B H18F 105.8 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?

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
C9 C1 C2 C3 3.1(5) . . . . ?
P1 C1 C2 C3 172.5(2) . . . . ?
C9 C1 C2 C10 -176.4(3) . . . . ?
P1 C1 C2 C10 -7.0(5) . . . . ?
C1 C2 C3 C8 15.4(5) . . . . ?
C10 C2 C3 C8 -165.1(3) . . . . ?
C1 C2 C3 C4 -169.1(3) . . . . ?
C10 C2 C3 C4 10.4(5) . . . . ?
C8 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 C5 -176.4(3) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C5 C6 C7 C8 -2.9(7) . . . . ?
C6 C7 C8 O1 178.3(4) . . . . ?
C6 C7 C8 C3 3.7(7) . . . . ?
C4 C3 C8 C7 -1.8(6) . . . . ?
C2 C3 C8 C7 174.0(4) . . . . ?
C4 C3 C8 O1 -176.3(3) . . . . ?
C2 C3 C8 O1 -0.5(5) . . . . ?
C2 C1 C9 O1 -36.0(5) . . . . ?
P1 C1 C9 O1 152.5(3) . . . . ?
C1 C2 C10 C17 -89.4(4) . . . . ?
C3 C2 C10 C17 91.1(4) . . . . ?
C1 C2 C10 C11 91.6(4) . . . . ?
C3 C2 C10 C11 -87.9(3) . . . . ?
C17 C10 C11 C16 177.8(4) . . . . ?
C2 C10 C11 C16 -3.3(5) . . . . ?
C17 C10 C11 C12 -0.5(5) . . . . ?
C2 C10 C11 C12 178.5(3) . . . . ?
C16 C11 C12 C13 -0.8(6) . . . . ?
C10 C11 C12 C13 177.5(4) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C12 C13 C14 O2 178.8(4) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
O2 C14 C15 C16 179.8(4) . . . . ?
C14 C15 C16 C11 2.1(7) . . . . ?
C12 C11 C16 C15 -0.7(6) . . . . ?
C10 C11 C16 C15 -179.1(4) . . . . ?
C24 C19 C20 C21 1.1(6) . . . . ?
P1 C19 C20 C21 177.5(3) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C23 C24 C19 -0.2(7) . . . . ?
C20 C19 C24 C23 -0.5(6) . . . . ?
P1 C19 C24 C23 -177.1(3) . . . . ?
C30 C25 C26 C27 1.1(7) . . . . ?
P1 C25 C26 C27 -179.4(3) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C26 C27 C28 C29 -0.9(10) . . . . ?
C27 C28 C29 C30 1.4(12) . . . . ?
C26 C25 C30 C29 -0.6(8) . . . . ?
P1 C25 C30 C29 179.9(5) . . . . ?
C28 C29 C30 C25 -0.6(11) . . . . ?
C7 C8 O1 C9 152.3(4) . . . . ?
C3 C8 O1 C9 -33.0(5) . . . . ?
C1 C9 O1 C8 50.1(5) . . . . ?
C15 C14 O2 C18A -4.1(9) . . . . ?
C13 C14 O2 C18A 177.6(6) . . . . ?
C15 C14 O2 C18B -177.0(12) . . . . ?
C13 C14 O2 C18B 4.7(13) . . . . ?
C24 C19 P1 O3 21.4(4) . . . . ?
C20 C19 P1 O3 -155.0(3) . . . . ?
C24 C19 P1 C1 -101.6(3) . . . . ?
C20 C19 P1 C1 82.0(3) . . . . ?
C24 C19 P1 C25 143.8(3) . . . . ?
C20 C19 P1 C25 -32.5(4) . . . . ?
C2 C1 P1 O3 -116.6(4) . . . . ?
C9 C1 P1 O3 53.4(3) . . . . ?
C2 C1 P1 C19 8.0(4) . . . . ?
C9 C1 P1 C19 178.1(3) . . . . ?
C2 C1 P1 C25 124.4(3) . . . . ?
C9 C1 P1 C25 -65.6(3) . . . . ?
C26 C25 P1 O3 -150.2(3) . . . . ?
C30 C25 P1 O3 29.3(4) . . . . ?
C26 C25 P1 C19 87.6(4) . . . . ?
C30 C25 P1 C19 -92.9(4) . . . . ?
C26 C25 P1 C1 -33.6(4) . . . . ?
C30 C25 P1 C1 145.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18B^b H18F^b O4 0.96 2.57 3.359(18) 139.1 2_566 yes

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.054



