# 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. 
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data_Q_a
_database_code_depnum_ccdc_archive 'CCDC 1936122'
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2020-05-21 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            'C22 H24 O5 P'
_chemical_formula_weight         399.38

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.2137(18)
_cell_length_b                   9.2639(15)
_cell_length_c                   11.792(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.270(5)
_cell_angle_gamma                90
_cell_volume                     1046.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8685
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      24.59

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21800
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.868
_diffrn_reflns_theta_max         28.210
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4307
_reflns_number_gt                2658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.768
_reflns_Friedel_fraction_full    0.941

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0274P)²+0.2966P] 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       0.035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 959 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4307
_refine_ls_number_parameters     256
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
C1 C 0.7622(6) 0.6398(7) 0.7941(5) 0.0905(16) Uani 1 1 d . . . . .
H1 H 0.6696 0.6692 0.7614 0.109 Uiso 1 1 calc R U . . .
C2 C 0.8504(7) 0.7048(7) 0.8991(5) 0.108(2) Uani 1 1 d . . . . .
H2 H 0.8166 0.7761 0.9371 0.130 Uiso 1 1 calc R U . . .
C3 C 0.9869(8) 0.6633(9) 0.9459(5) 0.105(2) Uani 1 1 d . . . . .
H3 H 1.0457 0.7055 1.0168 0.126 Uiso 1 1 calc R U . . .
C4 C 1.0370(6) 0.5616(8) 0.8898(5) 0.1012(18) Uani 1 1 d . . . . .
H4 H 1.1310 0.5367 0.9211 0.121 Uiso 1 1 calc R U . . .
C5 C 0.9491(5) 0.4928(6) 0.7848(4) 0.0777(14) Uani 1 1 d . . . . .
H5 H 0.9841 0.4216 0.7475 0.093 Uiso 1 1 calc R U . . .
C6 C 0.8104(4) 0.5320(5) 0.7377(4) 0.0589(11) Uani 1 1 d . . . . .
C7 C 0.7093(4) 0.4602(4) 0.6257(3) 0.0565(11) Uani 1 1 d . . . . .
H7 H 0.6244 0.4358 0.6408 0.068 Uiso 1 1 calc R U . . .
H6 H 0.7504 0.3709 0.6109 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6719(4) 0.5546(4) 0.5127(3) 0.0473(9) Uani 1 1 d . . . . .
H8 H 0.6472 0.6492 0.5365 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5427(4) 0.5003(4) 0.4152(3) 0.0491(10) Uani 1 1 d . . . . .
C10 C 0.5987(4) 0.6649(4) 0.2803(3) 0.0437(9) Uani 1 1 d . . . . .
C11 C 0.5286(4) 0.7466(4) 0.1684(3) 0.0469(9) Uani 1 1 d . . . . .
C12 C 0.3868(4) 0.7734(5) 0.1303(4) 0.0610(11) Uani 1 1 d . . . . .
H9 H 0.3335 0.7362 0.1733 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3239(5) 0.8563(5) 0.0271(5) 0.0799(14) Uani 1 1 d . . . . .
H10 H 0.2290 0.8763 0.0031 0.096 Uiso 1 1 calc R U . . .
C14 C 0.3994(6) 0.9082(6) -0.0387(4) 0.0863(15) Uani 1 1 d . . . . .
H11 H 0.3563 0.9628 -0.1078 0.104 Uiso 1 1 calc R U . . .
C15 C 0.5385(6) 0.8798(6) -0.0029(5) 0.0996(19) Uani 1 1 d . . . . .
H12 H 0.5905 0.9150 -0.0478 0.120 Uiso 1 1 calc R U . . .
C16 C 0.6032(5) 0.7985(6) 0.1004(4) 0.0791(14) Uani 1 1 d . . . . .
H13 H 0.6982 0.7791 0.1236 0.095 Uiso 1 1 calc R U . . .
C17 C 0.7307(4) 0.6741(4) 0.3504(3) 0.0462(10) Uani 1 1 d . . . . .
H14 H 0.7889 0.7387 0.3304 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7894(3) 0.5830(4) 0.4616(3) 0.0454(9) Uani 1 1 d . . . . .
H15 H 0.8609 0.6406 0.5216 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7560(8) 0.1823(7) 0.3272(7) 0.120(2) Uani 1 1 d . . . . .
H16 H 0.7636 0.1784 0.2476 0.144 Uiso 1 1 calc R U . . .
H17 H 0.8407 0.1414 0.3842 0.144 Uiso 1 1 calc R U . . .
C20 C 0.6478(8) 0.1022(8) 0.3271(10) 0.183(4) Uani 1 1 d . . . . .
H20A H 0.6333 0.1135 0.4028 0.275 Uiso 1 1 calc R U . . .
H20B H 0.6664 0.0026 0.3160 0.275 Uiso 1 1 calc R U . . .
H20C H 0.5658 0.1326 0.2623 0.275 Uiso 1 1 calc R U . . .
C21 C 1.0700(5) 0.4408(8) 0.3344(5) 0.1066(19) Uani 1 1 d . . . . .
H21 H 1.0681 0.3456 0.2996 0.128 Uiso 1 1 calc R U . . .
H22 H 1.1349 0.4381 0.4170 0.128 Uiso 1 1 calc R U . . .
C22 C 1.1180(7) 0.5443(8) 0.2664(6) 0.126(2) Uani 1 1 d . . . . .
H24 H 1.0500 0.5532 0.1866 0.189 Uiso 1 1 calc R U . . .
H25 H 1.2050 0.5123 0.2609 0.189 Uiso 1 1 calc R U . . .
H23 H 1.1309 0.6362 0.3062 0.189 Uiso 1 1 calc R U . . .
O1 O 0.4655(3) 0.4088(4) 0.4268(2) 0.0696(8) Uani 1 1 d . . . . .
O2 O 0.5072(2) 0.5671(3) 0.3049(2) 0.0517(7) Uani 1 1 d . . . . .
O3 O 0.9745(3) 0.3519(3) 0.5355(3) 0.0827(10) Uani 1 1 d . . . . .
O4 O 0.7454(3) 0.3311(3) 0.3587(3) 0.0760(9) Uani 1 1 d . . . . .
O5 O 0.9373(3) 0.4750(4) 0.3347(3) 0.0872(11) Uani 1 1 d . . . . .
P1 P 0.87469(10) 0.42332(12) 0.43162(9) 0.0558(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
C1 C6 1.381(7) . ?
C1 C2 1.391(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.350(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.519(5) . ?
C7 C8 1.528(5) . ?
C7 H7 0.9700 . ?
C7 H6 0.9700 . ?
C8 C9 1.505(5) . ?
C8 C18 1.541(5) . ?
C8 H8 0.9800 . ?
C9 O1 1.197(4) . ?
C9 O2 1.371(4) . ?
C10 C17 1.317(5) . ?
C10 O2 1.402(4) . ?
C10 C11 1.473(5) . ?
C11 C16 1.371(5) . ?
C11 C12 1.382(5) . ?
C12 C13 1.393(6) . ?
C12 H9 0.9300 . ?
C13 C14 1.357(6) . ?
C13 H10 0.9300 . ?
C14 C15 1.360(6) . ?
C14 H11 0.9300 . ?
C15 C16 1.389(6) . ?
C15 H12 0.9300 . ?
C16 H13 0.9300 . ?
C17 C18 1.498(5) . ?
C17 H14 0.9300 . ?
C18 P1 1.813(4) . ?
C18 H15 0.9800 . ?
C19 C20 1.330(8) . ?
C19 O4 1.441(6) . ?
C19 H16 0.9700 . ?
C19 H17 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O5 1.393(5) . ?
C21 C22 1.440(7) . ?
C21 H21 0.9700 . ?
C21 H22 0.9700 . ?
C22 H24 0.9600 . ?
C22 H25 0.9600 . ?
C22 H23 0.9600 . ?
O3 P1 1.453(3) . ?
O4 P1 1.558(3) . ?
O5 P1 1.566(3) . ?

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
C6 C1 C2 120.8(5) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 C7 121.9(4) . . ?
C1 C6 C7 119.1(4) . . ?
C6 C7 C8 113.4(3) . . ?
C6 C7 H7 108.9 . . ?
C8 C7 H7 108.9 . . ?
C6 C7 H6 108.9 . . ?
C8 C7 H6 108.9 . . ?
H7 C7 H6 107.7 . . ?
C9 C8 C7 111.3(3) . . ?
C9 C8 C18 110.8(3) . . ?
C7 C8 C18 116.5(3) . . ?
C9 C8 H8 105.8 . . ?
C7 C8 H8 105.8 . . ?
C18 C8 H8 105.8 . . ?
O1 C9 O2 117.4(3) . . ?
O1 C9 C8 126.0(3) . . ?
O2 C9 C8 116.6(3) . . ?
C17 C10 O2 121.5(3) . . ?
C17 C10 C11 127.1(3) . . ?
O2 C10 C11 111.4(3) . . ?
C16 C11 C12 118.6(4) . . ?
C16 C11 C10 120.5(4) . . ?
C12 C11 C10 120.9(4) . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H9 120.1 . . ?
C13 C12 H9 120.1 . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H10 119.6 . . ?
C12 C13 H10 119.6 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H11 120.2 . . ?
C15 C14 H11 120.2 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H12 119.8 . . ?
C16 C15 H12 119.8 . . ?
C11 C16 C15 120.7(4) . . ?
C11 C16 H13 119.6 . . ?
C15 C16 H13 119.6 . . ?
C10 C17 C18 121.7(3) . . ?
C10 C17 H14 119.2 . . ?
C18 C17 H14 119.2 . . ?
C17 C18 C8 108.0(3) . . ?
C17 C18 P1 111.3(3) . . ?
C8 C18 P1 115.4(3) . . ?
C17 C18 H15 107.3 . . ?
C8 C18 H15 107.3 . . ?
P1 C18 H15 107.3 . . ?
C20 C19 O4 113.4(6) . . ?
C20 C19 H16 108.9 . . ?
O4 C19 H16 108.9 . . ?
C20 C19 H17 108.9 . . ?
O4 C19 H17 108.9 . . ?
H16 C19 H17 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C22 111.6(5) . . ?
O5 C21 H21 109.3 . . ?
C22 C21 H21 109.3 . . ?
O5 C21 H22 109.3 . . ?
C22 C21 H22 109.3 . . ?
H21 C21 H22 108.0 . . ?
C21 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C21 C22 H23 109.5 . . ?
H24 C22 H23 109.5 . . ?
H25 C22 H23 109.5 . . ?
C9 O2 C10 120.8(3) . . ?
C19 O4 P1 122.8(4) . . ?
C21 O5 P1 125.2(3) . . ?
O3 P1 O4 115.35(19) . . ?
O3 P1 O5 114.17(18) . . ?
O4 P1 O5 104.35(19) . . ?
O3 P1 C18 116.87(17) . . ?
O4 P1 C18 100.51(16) . . ?
O5 P1 C18 103.77(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
C6 C1 C2 C3 1.1(9) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C4 C5 C6 C7 -178.9(4) . . . . ?
C2 C1 C6 C5 -2.1(7) . . . . ?
C2 C1 C6 C7 177.8(5) . . . . ?
C5 C6 C7 C8 -105.2(4) . . . . ?
C1 C6 C7 C8 74.8(5) . . . . ?
C6 C7 C8 C9 -163.1(3) . . . . ?
C6 C7 C8 C18 68.7(4) . . . . ?
C7 C8 C9 O1 10.1(5) . . . . ?
C18 C8 C9 O1 141.3(4) . . . . ?
C7 C8 C9 O2 -173.3(3) . . . . ?
C18 C8 C9 O2 -42.1(4) . . . . ?
C17 C10 C11 C16 26.1(6) . . . . ?
O2 C10 C11 C16 -151.9(4) . . . . ?
C17 C10 C11 C12 -153.4(4) . . . . ?
O2 C10 C11 C12 28.5(5) . . . . ?
C16 C11 C12 C13 -2.4(6) . . . . ?
C10 C11 C12 C13 177.1(4) . . . . ?
C11 C12 C13 C14 1.8(7) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C14 C15 C16 -0.1(9) . . . . ?
C12 C11 C16 C15 1.8(7) . . . . ?
C10 C11 C16 C15 -177.7(5) . . . . ?
C14 C15 C16 C11 -0.5(8) . . . . ?
O2 C10 C17 C18 -1.4(5) . . . . ?
C11 C10 C17 C18 -179.3(4) . . . . ?
C10 C17 C18 C8 -31.0(5) . . . . ?
C10 C17 C18 P1 96.6(4) . . . . ?
C9 C8 C18 C17 50.3(4) . . . . ?
C7 C8 C18 C17 178.8(3) . . . . ?
C9 C8 C18 P1 -74.9(3) . . . . ?
C7 C8 C18 P1 53.6(4) . . . . ?
O1 C9 O2 C10 -173.6(3) . . . . ?
C8 C9 O2 C10 9.5(5) . . . . ?
C17 C10 O2 C9 14.2(5) . . . . ?
C11 C10 O2 C9 -167.7(3) . . . . ?
C20 C19 O4 P1 145.6(7) . . . . ?
C22 C21 O5 P1 -157.4(4) . . . . ?
C19 O4 P1 O3 -44.3(5) . . . . ?
C19 O4 P1 O5 81.8(5) . . . . ?
C19 O4 P1 C18 -170.9(5) . . . . ?
C21 O5 P1 O3 8.9(5) . . . . ?
C21 O5 P1 O4 -117.9(4) . . . . ?
C21 O5 P1 C18 137.2(4) . . . . ?
C17 C18 P1 O3 160.0(3) . . . . ?
C8 C18 P1 O3 -76.6(3) . . . . ?
C17 C18 P1 O4 -74.4(3) . . . . ?
C8 C18 P1 O4 49.0(3) . . . . ?
C17 C18 P1 O5 33.3(3) . . . . ?
C8 C18 P1 O5 156.8(2) . . . . ?

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
C17 H14 O3 0.93 2.61 3.284(4) 130.1 2_756
C17 H14 O3 0.93 2.61 3.284(4) 130.1 2_756
C17 H14 O3 0.93 2.61 3.284(4) 130.1 2_756
C17 H14 O3 0.93 2.61 3.284(4) 130.1 2_756
C17 H14 O3 0.93 2.61 3.284(4) 130.1 2_756
C17 H14 O3 0.93 2.61 3.284(4) 130.1 2_756
C17 H14 O3 0.93 2.61 3.284(4) 130.1 2_756
C17 H14 O3 0.93 2.61 3.284(4) 130.1 2_756

_refine_diff_density_max         0.184
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.032



