# Supplementary Information (SI) 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_d24152
_database_code_depnum_ccdc_archive 'CCDC 2360174'
loop_
_audit_author_name
_audit_author_address
'DURGA PRASAD GURRAM'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H35 O3 P'
_chemical_formula_sum            'C31 H35 O3 P'
_chemical_formula_weight         486.56

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.4838(16)
_cell_length_b                   21.180(2)
_cell_length_c                   10.3247(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.690(4)
_cell_angle_gamma                90.00
_cell_volume                     2711.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4657
_cell_measurement_theta_min      2.206
_cell_measurement_theta_max      24.802

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25869
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.06
_reflns_number_total             4800
_reflns_number_gt                3374
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0601P)²+0.9691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4800
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3700(2) 0.50747(11) 0.6429(2) 0.0330(6) Uani 1 1 d . . .
H1A H 0.4165 0.4976 0.5742 0.040 Uiso 1 1 calc R . .
H1AB H 0.4052 0.5420 0.6968 0.040 Uiso 1 1 calc R . .
C2 C 0.3645(2) 0.44879(12) 0.7297(3) 0.0398(7) Uani 1 1 d . . .
H2A H 0.3124 0.4564 0.7932 0.048 Uiso 1 1 calc R . .
H2AB H 0.3385 0.4123 0.6748 0.048 Uiso 1 1 calc R . .
C3 C 0.4740(3) 0.43319(14) 0.8026(3) 0.0508(8) Uani 1 1 d . . .
H3A H 0.4999 0.4699 0.8567 0.061 Uiso 1 1 calc R . .
H3AB H 0.5259 0.4258 0.7386 0.061 Uiso 1 1 calc R . .
C4 C 0.4723(3) 0.37556(17) 0.8897(3) 0.0732(11) Uani 1 1 d . . .
H4A H 0.4522 0.3383 0.8361 0.110 Uiso 1 1 calc R . .
H4B H 0.4197 0.3820 0.9519 0.110 Uiso 1 1 calc R . .
H4C H 0.5441 0.3692 0.9375 0.110 Uiso 1 1 calc R . .
C5 C 0.1544(2) 0.54573(11) 0.6905(2) 0.0325(6) Uani 1 1 d . . .
H5A H 0.0870 0.5662 0.6514 0.039 Uiso 1 1 calc R . .
H5AB H 0.1353 0.5036 0.7227 0.039 Uiso 1 1 calc R . .
C6 C 0.2035(2) 0.58527(12) 0.8060(2) 0.0373(7) Uani 1 1 d . . .
H6A H 0.2686 0.5635 0.8483 0.045 Uiso 1 1 calc R . .
H6AB H 0.2265 0.6265 0.7733 0.045 Uiso 1 1 calc R . .
C7 C 0.1269(3) 0.59678(14) 0.9065(3) 0.0502(8) Uani 1 1 d . . .
H7A H 0.0979 0.5558 0.9326 0.060 Uiso 1 1 calc R . .
H7AB H 0.0655 0.6225 0.8668 0.060 Uiso 1 1 calc R . .
C8 C 0.1802(3) 0.63021(18) 1.0267(3) 0.0780(12) Uani 1 1 d . . .
H8A H 0.2080 0.6712 1.0018 0.117 Uiso 1 1 calc R . .
H8B H 0.2399 0.6044 1.0678 0.117 Uiso 1 1 calc R . .
H8C H 0.1272 0.6367 1.0884 0.117 Uiso 1 1 calc R . .
C9 C 0.1861(2) 0.47753(12) 0.4507(3) 0.0396(7) Uani 1 1 d . . .
H9A H 0.1987 0.4351 0.4898 0.048 Uiso 1 1 calc R . .
H9AB H 0.1072 0.4841 0.4349 0.048 Uiso 1 1 calc R . .
C10 C 0.2317(2) 0.47899(12) 0.3209(2) 0.0387(7) Uani 1 1 d . . .
H10A H 0.2180 0.5211 0.2809 0.046 Uiso 1 1 calc R . .
H10B H 0.3109 0.4731 0.3367 0.046 Uiso 1 1 calc R . .
C11 C 0.1852(3) 0.42978(17) 0.2270(3) 0.0712(11) Uani 1 1 d . . .
H11A H 0.1056 0.4336 0.2171 0.085 Uiso 1 1 calc R . .
H11B H 0.2040 0.3876 0.2644 0.085 Uiso 1 1 calc R . .
C12 C 0.2233(4) 0.43383(18) 0.0940(3) 0.0869(14) Uani 1 1 d . . .
H12A H 0.1861 0.4018 0.0368 0.130 Uiso 1 1 calc R . .
H12B H 0.3013 0.4264 0.1017 0.130 Uiso 1 1 calc R . .
H12C H 0.2072 0.4759 0.0572 0.130 Uiso 1 1 calc R . .
C13 C 0.2627(2) 0.60806(11) 0.4876(2) 0.0267(6) Uani 1 1 d . . .
C14 C 0.1791(2) 0.64343(11) 0.4128(2) 0.0269(6) Uani 1 1 d . . .
C15 C 0.0661(2) 0.63351(12) 0.3850(2) 0.0323(6) Uani 1 1 d . . .
C16 C 0.0111(2) 0.68124(12) 0.2952(2) 0.0307(6) Uani 1 1 d . . .
C17 C -0.0992(2) 0.67665(13) 0.2533(3) 0.0395(7) Uani 1 1 d . . .
H17 H -0.1400 0.6434 0.2854 0.047 Uiso 1 1 calc R . .
C18 C -0.1497(2) 0.71932(14) 0.1669(3) 0.0470(8) Uani 1 1 d . . .
H18 H -0.2247 0.7155 0.1393 0.056 Uiso 1 1 calc R . .
C19 C -0.0906(2) 0.76829(14) 0.1195(3) 0.0469(8) Uani 1 1 d . . .
H19 H -0.1255 0.7975 0.0587 0.056 Uiso 1 1 calc R . .
C20 C 0.0169(2) 0.77473(12) 0.1597(3) 0.0392(7) Uani 1 1 d . . .
H20 H 0.0566 0.8087 0.1285 0.047 Uiso 1 1 calc R . .
C21 C 0.0677(2) 0.73105(11) 0.2468(2) 0.0312(6) Uani 1 1 d . . .
C22 C 0.2295(2) 0.69586(10) 0.3580(2) 0.0281(6) Uani 1 1 d . . .
C23 C 0.3386(2) 0.69420(11) 0.3935(2) 0.0287(6) Uani 1 1 d . . .
C24 C 0.4395(2) 0.72728(11) 0.3748(2) 0.0298(6) Uani 1 1 d . . .
C25 C 0.4628(2) 0.77998(12) 0.3051(3) 0.0360(6) Uani 1 1 d . . .
H25 H 0.4069 0.8036 0.2569 0.043 Uiso 1 1 calc R . .
C26 C 0.5709(2) 0.79790(12) 0.3071(3) 0.0393(7) Uani 1 1 d . . .
H26 H 0.5885 0.8341 0.2595 0.047 Uiso 1 1 calc R . .
C27 C 0.6527(2) 0.76391(12) 0.3772(2) 0.0380(7) Uani 1 1 d . . .
H27 H 0.7255 0.7771 0.3781 0.046 Uiso 1 1 calc R . .
C28 C 0.6285(2) 0.71070(12) 0.4463(2) 0.0336(6) Uani 1 1 d . . .
H28 H 0.6842 0.6868 0.4941 0.040 Uiso 1 1 calc R . .
C29 C 0.5226(2) 0.69316(11) 0.4444(2) 0.0294(6) Uani 1 1 d . . .
C30 C 0.4784(2) 0.63606(11) 0.5072(2) 0.0299(6) Uani 1 1 d . . .
C31 C 0.3603(2) 0.64021(11) 0.4728(2) 0.0273(6) Uani 1 1 d . . .
O1 O 0.01439(15) 0.58944(9) 0.42775(19) 0.0474(5) Uani 1 1 d . . .
O2 O 0.17612(14) 0.74041(7) 0.27870(17) 0.0335(4) Uani 1 1 d . . .
O3 O 0.53420(15) 0.59651(8) 0.56911(18) 0.0398(5) Uani 1 1 d . . .
P1 P 0.24284(6) 0.53561(3) 0.56598(6) 0.0289(2) 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 C2 1.538(3) . ?
C1 P1 1.792(3) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.518(4) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.518(4) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.525(4) . ?
C5 P1 1.802(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.511(4) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.514(4) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.516(3) . ?
C9 P1 1.798(3) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.494(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.507(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C31 1.420(3) . ?
C13 C14 1.434(3) . ?
C13 P1 1.766(2) . ?
C14 C15 1.422(3) . ?
C14 C22 1.426(3) . ?
C15 O1 1.245(3) . ?
C15 C16 1.485(4) . ?
C16 C21 1.394(3) . ?
C16 C17 1.399(4) . ?
C17 C18 1.371(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 O2 1.370(3) . ?
C22 C23 1.369(4) . ?
C22 O2 1.370(3) . ?
C23 C31 1.414(3) . ?
C23 C24 1.474(3) . ?
C24 C25 1.377(3) . ?
C24 C29 1.393(3) . ?
C25 C26 1.400(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.508(3) . ?
C30 O3 1.222(3) . ?
C30 C31 1.477(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
C2 C1 P1 115.48(19) . . ?
C2 C1 H1A 108.4 . . ?
P1 C1 H1A 108.4 . . ?
C2 C1 H1AB 108.4 . . ?
P1 C1 H1AB 108.4 . . ?
H1A C1 H1AB 107.5 . . ?
C3 C2 C1 111.5(2) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2AB 109.3 . . ?
C1 C2 H2AB 109.3 . . ?
H2A C2 H2AB 108.0 . . ?
C2 C3 C4 113.3(3) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3AB 108.9 . . ?
C4 C3 H3AB 108.9 . . ?
H3A C3 H3AB 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 113.53(18) . . ?
C6 C5 H5A 108.9 . . ?
P1 C5 H5A 108.9 . . ?
C6 C5 H5AB 108.9 . . ?
P1 C5 H5AB 108.9 . . ?
H5A C5 H5AB 107.7 . . ?
C7 C6 C5 113.4(2) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6AB 108.9 . . ?
C5 C6 H6AB 108.9 . . ?
H6A C6 H6AB 107.7 . . ?
C6 C7 C8 112.7(3) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7AB 109.0 . . ?
C8 C7 H7AB 109.0 . . ?
H7A C7 H7AB 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 114.28(18) . . ?
C10 C9 H9A 108.7 . . ?
P1 C9 H9A 108.7 . . ?
C10 C9 H9AB 108.7 . . ?
P1 C9 H9AB 108.7 . . ?
H9A C9 H9AB 107.6 . . ?
C11 C10 C9 113.7(2) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 114.3(3) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C31 C13 C14 105.8(2) . . ?
C31 C13 P1 129.32(19) . . ?
C14 C13 P1 124.66(18) . . ?
C15 C14 C22 120.6(2) . . ?
C15 C14 C13 132.3(2) . . ?
C22 C14 C13 107.1(2) . . ?
O1 C15 C14 125.6(2) . . ?
O1 C15 C16 120.7(2) . . ?
C14 C15 C16 113.6(2) . . ?
C21 C16 C17 117.6(2) . . ?
C21 C16 C15 121.5(2) . . ?
C17 C16 C15 120.8(2) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
O2 C21 C20 115.0(2) . . ?
O2 C21 C16 123.4(2) . . ?
C20 C21 C16 121.5(2) . . ?
C23 C22 O2 125.3(2) . . ?
C23 C22 C14 110.2(2) . . ?
O2 C22 C14 124.5(2) . . ?
C22 C23 C31 107.1(2) . . ?
C22 C23 C24 142.3(2) . . ?
C31 C23 C24 110.6(2) . . ?
C25 C24 C29 120.0(2) . . ?
C25 C24 C23 133.6(2) . . ?
C29 C24 C23 106.4(2) . . ?
C24 C25 C26 118.3(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 118.7(2) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C24 121.7(2) . . ?
C28 C29 C30 127.8(2) . . ?
C24 C29 C30 110.5(2) . . ?
O3 C30 C31 131.2(2) . . ?
O3 C30 C29 124.0(2) . . ?
C31 C30 C29 104.7(2) . . ?
C23 C31 C13 109.9(2) . . ?
C23 C31 C30 107.8(2) . . ?
C13 C31 C30 142.2(2) . . ?
C21 O2 C22 116.27(19) . . ?
C13 P1 C1 109.16(12) . . ?
C13 P1 C9 110.89(12) . . ?
C1 P1 C9 109.01(13) . . ?
C13 P1 C5 110.73(11) . . ?
C1 P1 C5 107.91(12) . . ?
C9 P1 C5 109.08(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_d24490
_database_code_depnum_ccdc_archive 'CCDC 2360188'
loop_
_audit_author_name
_audit_author_address
'Gurrram Durga prasad'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H14 O5'
_chemical_formula_sum            'C26 H14 O5'
_chemical_formula_weight         406.37

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   19.4485(7)
_cell_length_b                   6.3637(2)
_cell_length_c                   15.7718(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2800(10)
_cell_angle_gamma                90.00
_cell_volume                     1882.98(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6122
_cell_measurement_theta_min      2.171
_cell_measurement_theta_max      25.008

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9602
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19261
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3344
_reflns_number_gt                2669
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.5852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3344
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69230(9) 0.3438(3) 0.74980(11) 0.0295(4) Uani 1 1 d . . .
C2 C 0.72239(9) 0.4956(3) 0.82093(11) 0.0294(4) Uani 1 1 d . . .
C3 C 0.69200(10) 0.6770(3) 0.84314(12) 0.0361(4) Uani 1 1 d . . .
H3 H 0.6451 0.7178 0.8123 0.043 Uiso 1 1 calc R . .
C4 C 0.73204(11) 0.7971(3) 0.91158(13) 0.0428(5) Uani 1 1 d . . .
H4 H 0.7126 0.9234 0.9276 0.051 Uiso 1 1 calc R . .
C5 C 0.80043(12) 0.7355(3) 0.95730(13) 0.0444(5) Uani 1 1 d . . .
H5 H 0.8267 0.8202 1.0044 0.053 Uiso 1 1 calc R . .
C6 C 0.83101(10) 0.5545(3) 0.93593(12) 0.0380(5) Uani 1 1 d . . .
H6 H 0.8776 0.5127 0.9677 0.046 Uiso 1 1 calc R . .
C7 C 0.79144(9) 0.4353(3) 0.86632(11) 0.0300(4) Uani 1 1 d . . .
C8 C 0.81188(9) 0.2426(3) 0.82610(11) 0.0297(4) Uani 1 1 d . . .
C9 C 0.75127(9) 0.1941(3) 0.74754(11) 0.0283(4) Uani 1 1 d . . .
C10 C 0.75368(9) 0.0536(3) 0.68540(11) 0.0278(4) Uani 1 1 d . . .
C11 C 0.81967(9) -0.0795(3) 0.69027(11) 0.0319(4) Uani 1 1 d . . .
C12 C 0.88012(9) 0.0219(3) 0.66457(11) 0.0322(4) Uani 1 1 d . . .
C13 C 0.94136(10) -0.0967(3) 0.66924(13) 0.0430(5) Uani 1 1 d . . .
H13 H 0.9444 -0.2371 0.6904 0.052 Uiso 1 1 calc R . .
C14 C 0.99752(11) -0.0101(4) 0.64316(16) 0.0564(6) Uani 1 1 d . . .
H14 H 1.0391 -0.0915 0.6462 0.068 Uiso 1 1 calc R . .
C15 C 0.99378(11) 0.1939(4) 0.61264(16) 0.0544(6) Uani 1 1 d . . .
H15 H 1.0327 0.2530 0.5950 0.065 Uiso 1 1 calc R . .
C16 C 0.93349(11) 0.3116(4) 0.60782(15) 0.0483(5) Uani 1 1 d . . .
H16 H 0.9309 0.4518 0.5865 0.058 Uiso 1 1 calc R . .
C17 C 0.87670(10) 0.2273(3) 0.63372(13) 0.0387(5) Uani 1 1 d . . .
H17 H 0.8354 0.3098 0.6304 0.046 Uiso 1 1 calc R . .
C18 C 0.69401(9) 0.0203(3) 0.60554(11) 0.0273(4) Uani 1 1 d . . .
C19 C 0.66546(9) -0.1719(3) 0.58674(12) 0.0320(4) Uani 1 1 d . . .
H19 H 0.6861 -0.2841 0.6247 0.038 Uiso 1 1 calc R . .
C20 C 0.57777(9) -0.0553(3) 0.46372(11) 0.0288(4) Uani 1 1 d . . .
C21 C 0.51665(10) -0.1069(3) 0.39805(12) 0.0355(4) Uani 1 1 d . . .
H21 H 0.4991 -0.2469 0.3916 0.043 Uiso 1 1 calc R . .
C22 C 0.48244(10) 0.0501(3) 0.34289(12) 0.0389(5) Uani 1 1 d . . .
H22 H 0.4408 0.0180 0.2977 0.047 Uiso 1 1 calc R . .
C23 C 0.50803(10) 0.2551(3) 0.35235(13) 0.0415(5) Uani 1 1 d . . .
H23 H 0.4836 0.3623 0.3143 0.050 Uiso 1 1 calc R . .
C24 C 0.56879(10) 0.3021(3) 0.41696(12) 0.0371(5) Uani 1 1 d . . .
H24 H 0.5864 0.4420 0.4227 0.045 Uiso 1 1 calc R . .
C25 C 0.60498(9) 0.1468(3) 0.47429(11) 0.0287(4) Uani 1 1 d . . .
C26 C 0.66859(9) 0.1954(3) 0.54530(11) 0.0279(4) Uani 1 1 d . . .
O1 O 0.63147(7) 0.3430(2) 0.70319(9) 0.0430(4) Uani 1 1 d . . .
O2 O 0.86655(7) 0.1422(2) 0.85108(8) 0.0407(4) Uani 1 1 d . . .
O3 O 0.81819(8) -0.2649(2) 0.70802(10) 0.0464(4) Uani 1 1 d . . .
O4 O 0.60960(7) -0.21702(19) 0.51786(8) 0.0354(3) Uani 1 1 d . . .
O5 O 0.69827(7) 0.36744(19) 0.55277(8) 0.0382(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 O1 1.217(2) . ?
C1 C2 1.479(2) . ?
C1 C9 1.499(2) . ?
C2 C3 1.383(3) . ?
C2 C7 1.399(2) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.482(3) . ?
C8 O2 1.214(2) . ?
C8 C9 1.500(2) . ?
C9 C10 1.336(2) . ?
C10 C18 1.486(2) . ?
C10 C11 1.522(2) . ?
C11 O3 1.215(2) . ?
C11 C12 1.488(3) . ?
C12 C17 1.390(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.344(2) . ?
C18 C26 1.463(2) . ?
C19 O4 1.349(2) . ?
C19 H19 0.9500 . ?
C20 O4 1.376(2) . ?
C20 C25 1.384(2) . ?
C20 C21 1.395(2) . ?
C21 C22 1.376(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.466(2) . ?
C26 O5 1.229(2) . ?

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 C1 C2 126.02(16) . . ?
O1 C1 C9 127.66(16) . . ?
C2 C1 C9 106.32(14) . . ?
C3 C2 C7 121.08(16) . . ?
C3 C2 C1 128.83(16) . . ?
C7 C2 C1 110.08(15) . . ?
C4 C3 C2 117.95(18) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 120.87(19) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.59(18) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 117.71(18) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C2 120.79(18) . . ?
C6 C7 C8 129.42(17) . . ?
C2 C7 C8 109.74(15) . . ?
O2 C8 C7 127.42(16) . . ?
O2 C8 C9 126.15(17) . . ?
C7 C8 C9 106.43(14) . . ?
C10 C9 C1 128.14(15) . . ?
C10 C9 C8 124.87(16) . . ?
C1 C9 C8 106.80(14) . . ?
C9 C10 C18 123.12(15) . . ?
C9 C10 C11 121.80(15) . . ?
C18 C10 C11 115.05(14) . . ?
O3 C11 C12 123.54(17) . . ?
O3 C11 C10 118.75(17) . . ?
C12 C11 C10 117.45(15) . . ?
C17 C12 C13 119.25(18) . . ?
C17 C12 C11 122.33(16) . . ?
C13 C12 C11 118.38(18) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.99(18) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C26 120.05(15) . . ?
C19 C18 C10 120.10(15) . . ?
C26 C18 C10 119.79(15) . . ?
C18 C19 O4 124.70(16) . . ?
C18 C19 H19 117.6 . . ?
O4 C19 H19 117.6 . . ?
O4 C20 C25 121.69(15) . . ?
O4 C20 C21 116.14(16) . . ?
C25 C20 C21 122.18(17) . . ?
C22 C21 C20 118.29(17) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C21 C22 C23 120.92(17) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.83(18) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.89(18) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 117.89(16) . . ?
C20 C25 C26 120.44(16) . . ?
C24 C25 C26 121.64(16) . . ?
O5 C26 C18 123.12(15) . . ?
O5 C26 C25 122.78(16) . . ?
C18 C26 C25 114.09(15) . . ?
C19 O4 C20 118.40(13) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_d25113
_database_code_depnum_ccdc_archive 'CCDC 2363295'
loop_
_audit_author_name
_audit_author_address
'DURGA PRASAD GURRAM'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H37 O3 P'
_chemical_formula_sum            'C31 H37 O3 P'
_chemical_formula_weight         488.58

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   11.3575(5)
_cell_length_b                   11.1326(5)
_cell_length_c                   21.2159(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.976(2)
_cell_angle_gamma                90.00
_cell_volume                     2656.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6062
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.88

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24725
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4697
_reflns_number_gt                3726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0771P)²+0.5786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4697
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61034(18) 0.36705(19) 0.88591(9) 0.0319(5) Uani 1 1 d . . .
H1A H 0.6128 0.4534 0.8971 0.038 Uiso 1 1 calc R . .
H1B H 0.5258 0.3440 0.8747 0.038 Uiso 1 1 calc R . .
C2 C 0.6642(2) 0.2945(2) 0.94443(10) 0.0409(6) Uani 1 1 d . . .
H2A H 0.6507 0.2079 0.9356 0.049 Uiso 1 1 calc R . .
H2B H 0.7512 0.3082 0.9519 0.049 Uiso 1 1 calc R . .
C3 C 0.6121(2) 0.3273(2) 1.00435(11) 0.0512(6) Uani 1 1 d . . .
H3A H 0.5243 0.3233 0.9952 0.061 Uiso 1 1 calc R . .
H3B H 0.6384 0.2674 1.0378 0.061 Uiso 1 1 calc R . .
C4 C 0.6480(3) 0.4510(3) 1.02910(13) 0.0629(8) Uani 1 1 d . . .
H4A H 0.6076 0.4694 1.0659 0.094 Uiso 1 1 calc R . .
H4B H 0.6255 0.5105 0.9956 0.094 Uiso 1 1 calc R . .
H4C H 0.7343 0.4534 1.0419 0.094 Uiso 1 1 calc R . .
C5 C 0.84095(17) 0.37533(18) 0.84266(10) 0.0319(5) Uani 1 1 d . . .
H5A H 0.8735 0.3133 0.8738 0.038 Uiso 1 1 calc R . .
H5B H 0.8847 0.3701 0.8055 0.038 Uiso 1 1 calc R . .
C6 C 0.86072(19) 0.5003(2) 0.87328(11) 0.0385(5) Uani 1 1 d . . .
H6A H 0.8316 0.5620 0.8413 0.046 Uiso 1 1 calc R . .
H6B H 0.8127 0.5067 0.9087 0.046 Uiso 1 1 calc R . .
C7 C 0.9898(2) 0.5270(2) 0.89871(12) 0.0450(6) Uani 1 1 d . . .
H7A H 1.0386 0.5199 0.8637 0.054 Uiso 1 1 calc R . .
H7B H 1.0190 0.4669 0.9316 0.054 Uiso 1 1 calc R . .
C8 C 1.0043(3) 0.6527(2) 0.92741(14) 0.0625(8) Uani 1 1 d . . .
H8A H 1.0881 0.6664 0.9441 0.094 Uiso 1 1 calc R . .
H8B H 0.9560 0.6599 0.9620 0.094 Uiso 1 1 calc R . .
H8C H 0.9783 0.7125 0.8945 0.094 Uiso 1 1 calc R . .
C9 C 0.66475(18) 0.19019(17) 0.79570(10) 0.0312(5) Uani 1 1 d . . .
H9A H 0.7195 0.1685 0.7651 0.037 Uiso 1 1 calc R . .
H9B H 0.6848 0.1397 0.8341 0.037 Uiso 1 1 calc R . .
C10 C 0.5358(2) 0.1643(2) 0.76569(11) 0.0417(6) Uani 1 1 d . . .
H10A H 0.4831 0.2258 0.7806 0.050 Uiso 1 1 calc R . .
H10B H 0.5304 0.1720 0.7189 0.050 Uiso 1 1 calc R . .
C11 C 0.4912(2) 0.0411(2) 0.78121(13) 0.0526(7) Uani 1 1 d . . .
H11A H 0.4197 0.0218 0.7507 0.063 Uiso 1 1 calc R . .
H11B H 0.5530 -0.0192 0.7756 0.063 Uiso 1 1 calc R . .
C12 C 0.4607(3) 0.0313(3) 0.84784(14) 0.0708(9) Uani 1 1 d . . .
H12A H 0.4365 -0.0512 0.8557 0.106 Uiso 1 1 calc R . .
H12B H 0.3953 0.0864 0.8528 0.106 Uiso 1 1 calc R . .
H12C H 0.5305 0.0525 0.8784 0.106 Uiso 1 1 calc R . .
C13 C 0.62335(17) 0.44196(17) 0.75626(9) 0.0257(4) Uani 1 1 d . . .
C14 C 0.64760(17) 0.44193(17) 0.69059(9) 0.0261(4) Uani 1 1 d . . .
C15 C 0.72781(17) 0.37521(18) 0.65891(9) 0.0284(4) Uani 1 1 d . . .
C16 C 0.72649(18) 0.40993(18) 0.59112(10) 0.0314(5) Uani 1 1 d . . .
C17 C 0.8015(2) 0.3547(2) 0.55251(11) 0.0456(6) Uani 1 1 d . . .
H17 H 0.8537 0.2927 0.5698 0.055 Uiso 1 1 calc R . .
C18 C 0.8010(2) 0.3886(2) 0.49021(11) 0.0528(7) Uani 1 1 d . . .
H18 H 0.8523 0.3495 0.4649 0.063 Uiso 1 1 calc R . .
C19 C 0.7260(2) 0.4795(2) 0.46395(11) 0.0468(6) Uani 1 1 d . . .
H19 H 0.7260 0.5025 0.4208 0.056 Uiso 1 1 calc R . .
C20 C 0.65210(19) 0.5360(2) 0.50025(10) 0.0369(5) Uani 1 1 d . . .
H20 H 0.6006 0.5982 0.4824 0.044 Uiso 1 1 calc R . .
C21 C 0.65274(17) 0.50177(18) 0.56349(9) 0.0297(5) Uani 1 1 d . . .
C22 C 0.57442(16) 0.53172(17) 0.65830(9) 0.0254(4) Uani 1 1 d . . .
C23 C 0.50591(16) 0.58528(17) 0.69934(9) 0.0267(4) Uani 1 1 d . . .
C24 C 0.41436(17) 0.67650(17) 0.70326(10) 0.0285(4) Uani 1 1 d . . .
C25 C 0.35338(18) 0.75276(19) 0.65834(10) 0.0352(5) Uani 1 1 d . . .
H25 H 0.3689 0.7522 0.6155 0.042 Uiso 1 1 calc R . .
C26 C 0.26886(19) 0.8301(2) 0.67759(12) 0.0409(6) Uani 1 1 d . . .
H26 H 0.2266 0.8828 0.6473 0.049 Uiso 1 1 calc R . .
C27 C 0.24511(19) 0.8318(2) 0.73965(12) 0.0417(6) Uani 1 1 d . . .
H27 H 0.1869 0.8853 0.7516 0.050 Uiso 1 1 calc R . .
C28 C 0.30586(18) 0.75556(19) 0.78477(11) 0.0361(5) Uani 1 1 d . . .
H28 H 0.2897 0.7564 0.8275 0.043 Uiso 1 1 calc R . .
C29 C 0.39047(17) 0.67839(17) 0.76636(10) 0.0284(4) Uani 1 1 d . . .
C30 C 0.46916(17) 0.58925(17) 0.80797(9) 0.0273(4) Uani 1 1 d . . .
H30 H 0.4176 0.5276 0.8248 0.033 Uiso 1 1 calc R . .
C31 C 0.53707(16) 0.53090(17) 0.75938(9) 0.0249(4) Uani 1 1 d . . .
O1 O 0.79561(13) 0.29458(13) 0.68440(7) 0.0376(4) Uani 1 1 d . . .
O2 O 0.57580(12) 0.56373(12) 0.59601(6) 0.0312(3) Uani 1 1 d . . .
O3 O 0.54216(12) 0.64456(12) 0.85996(6) 0.0303(3) Uani 1 1 d . . .
H1 H 0.5989 0.6957 0.8446 0.036 Uiso 1 1 d R . .
P1 P 0.68536(4) 0.34550(5) 0.81727(2) 0.02592(17) 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 C2 1.535(3) . ?
C1 P1 1.802(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.520(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.510(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.539(3) . ?
C5 P1 1.805(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.519(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.526(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.541(3) . ?
C9 P1 1.796(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.514(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C31 1.401(3) . ?
C13 C14 1.457(3) . ?
C13 P1 1.7527(19) . ?
C14 C22 1.415(3) . ?
C14 C15 1.415(3) . ?
C15 O1 1.255(2) . ?
C15 C16 1.488(3) . ?
C16 C21 1.398(3) . ?
C16 C17 1.403(3) . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 O2 1.372(2) . ?
C22 O2 1.371(2) . ?
C22 C23 1.381(3) . ?
C23 C31 1.410(3) . ?
C23 C24 1.464(3) . ?
C24 C25 1.388(3) . ?
C24 C29 1.403(3) . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.531(3) . ?
C30 O3 1.424(2) . ?
C30 C31 1.517(3) . ?
C30 H30 1.0000 . ?
O3 H1 0.9507 . ?

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 P1 113.78(14) . . ?
C2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 113.09(19) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 113.1(2) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 111.82(14) . . ?
C6 C5 H5A 109.3 . . ?
P1 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
P1 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 113.81(18) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 111.5(2) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 111.63(14) . . ?
C10 C9 H9A 109.3 . . ?
P1 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
P1 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 114.1(2) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 113.4(2) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C31 C13 C14 105.75(16) . . ?
C31 C13 P1 127.60(15) . . ?
C14 C13 P1 126.59(14) . . ?
C22 C14 C15 120.96(17) . . ?
C22 C14 C13 106.65(16) . . ?
C15 C14 C13 132.35(18) . . ?
O1 C15 C14 124.58(18) . . ?
O1 C15 C16 121.71(17) . . ?
C14 C15 C16 113.70(17) . . ?
C21 C16 C17 116.92(19) . . ?
C21 C16 C15 121.37(18) . . ?
C17 C16 C15 121.68(19) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
O2 C21 C20 115.33(18) . . ?
O2 C21 C16 122.90(17) . . ?
C20 C21 C16 121.76(19) . . ?
O2 C22 C23 125.33(17) . . ?
O2 C22 C14 124.47(17) . . ?
C23 C22 C14 110.14(16) . . ?
C22 C23 C31 106.94(17) . . ?
C22 C23 C24 143.33(18) . . ?
C31 C23 C24 109.74(17) . . ?
C25 C24 C29 120.14(18) . . ?
C25 C24 C23 132.54(19) . . ?
C29 C24 C23 107.31(17) . . ?
C24 C25 C26 118.4(2) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 118.8(2) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C28 C29 C24 120.80(19) . . ?
C28 C29 C30 127.72(19) . . ?
C24 C29 C30 111.47(16) . . ?
O3 C30 C31 114.53(15) . . ?
O3 C30 C29 113.37(15) . . ?
C31 C30 C29 101.35(15) . . ?
O3 C30 H30 109.1 . . ?
C31 C30 H30 109.1 . . ?
C29 C30 H30 109.1 . . ?
C13 C31 C23 110.51(17) . . ?
C13 C31 C30 139.44(18) . . ?
C23 C31 C30 110.03(16) . . ?
C22 O2 C21 116.57(15) . . ?
C30 O3 H1 110.0 . . ?
C13 P1 C9 112.15(10) . . ?
C13 P1 C1 109.18(9) . . ?
C9 P1 C1 105.94(10) . . ?
C13 P1 C5 112.59(10) . . ?
C9 P1 C5 109.92(10) . . ?
C1 P1 C5 106.70(10) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_d24145
_database_code_depnum_ccdc_archive 'CCDC 2360233'
loop_
_audit_author_name
_audit_author_address
'Gurrram Durga prasad'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H36 O4 P'
_chemical_formula_sum            'C31 H36 O4 P'
_chemical_formula_weight         503.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   9.6734(4)
_cell_length_b                   14.6130(6)
_cell_length_c                   19.9002(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.356(2)
_cell_angle_gamma                90.00
_cell_volume                     2758.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5826
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.135

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31956
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.38
_reflns_number_total             5064
_reflns_number_gt                3477
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1254P)²+2.5979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5064
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2344
_refine_ls_wR_factor_gt          0.1967
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4017(4) 0.7537(3) 0.3700(2) 0.0527(10) Uani 1 1 d . . .
H1A H 0.4637 0.7266 0.4106 0.063 Uiso 1 1 calc R . .
H1AB H 0.3560 0.7023 0.3416 0.063 Uiso 1 1 calc R . .
C2 C 0.4928(5) 0.8032(4) 0.3297(3) 0.0705(13) Uani 1 1 d . . .
H2A H 0.5349 0.8574 0.3559 0.085 Uiso 1 1 calc R . .
H2AB H 0.4345 0.8249 0.2861 0.085 Uiso 1 1 calc R . .
C3 C 0.6107(6) 0.7413(5) 0.3144(3) 0.103(2) Uani 1 1 d . . .
H3A H 0.6646 0.7185 0.3587 0.124 Uiso 1 1 calc R . .
H3AB H 0.5657 0.6874 0.2888 0.124 Uiso 1 1 calc R . .
C4 C 0.7042(8) 0.7762(7) 0.2788(4) 0.143(3) Uani 1 1 d . . .
H4A H 0.6961 0.8381 0.2639 0.171 Uiso 1 1 calc R . .
H4B H 0.7780 0.7389 0.2688 0.171 Uiso 1 1 calc R . .
C5 C 0.1108(4) 0.8268(2) 0.33232(18) 0.0407(8) Uani 1 1 d . . .
H5A H 0.0787 0.7643 0.3177 0.049 Uiso 1 1 calc R . .
H5AB H 0.0347 0.8564 0.3512 0.049 Uiso 1 1 calc R . .
C6 C 0.1325(4) 0.8806(3) 0.26922(18) 0.0424(9) Uani 1 1 d . . .
H6A H 0.1770 0.9401 0.2843 0.051 Uiso 1 1 calc R . .
H6AB H 0.1981 0.8463 0.2461 0.051 Uiso 1 1 calc R . .
C7 C -0.0031(4) 0.8978(3) 0.21849(19) 0.0489(9) Uani 1 1 d . . .
H7A H -0.0678 0.9338 0.2411 0.059 Uiso 1 1 calc R . .
H7AB H -0.0491 0.8385 0.2042 0.059 Uiso 1 1 calc R . .
C8 C 0.0212(5) 0.9489(3) 0.1555(2) 0.0572(11) Uani 1 1 d . . .
H8A H 0.0827 0.9127 0.1322 0.086 Uiso 1 1 calc R . .
H8B H 0.0659 1.0080 0.1694 0.086 Uiso 1 1 calc R . .
H8C H -0.0694 0.9592 0.1244 0.086 Uiso 1 1 calc R . .
C9 C 0.3233(3) 0.9310(2) 0.42667(18) 0.0375(8) Uani 1 1 d . . .
H9A H 0.4079 0.9263 0.4637 0.045 Uiso 1 1 calc R . .
H9AB H 0.3508 0.9638 0.3878 0.045 Uiso 1 1 calc R . .
C10 C 0.2101(3) 0.9861(2) 0.45246(18) 0.0398(8) Uani 1 1 d . . .
H10A H 0.1460 1.0143 0.4130 0.048 Uiso 1 1 calc R . .
H10B H 0.1536 0.9445 0.4756 0.048 Uiso 1 1 calc R . .
C11 C 0.2750(4) 1.0609(3) 0.5023(2) 0.0441(9) Uani 1 1 d . . .
H11A H 0.3415 1.0329 0.5410 0.053 Uiso 1 1 calc R . .
H11B H 0.3288 1.1037 0.4787 0.053 Uiso 1 1 calc R . .
C12 C 0.1624(5) 1.1136(3) 0.5297(3) 0.0702(14) Uani 1 1 d . . .
H12A H 0.0898 1.1346 0.4913 0.105 Uiso 1 1 calc R . .
H12B H 0.2054 1.1665 0.5560 0.105 Uiso 1 1 calc R . .
H12C H 0.1195 1.0736 0.5594 0.105 Uiso 1 1 calc R . .
C13 C 0.2221(3) 0.7585(2) 0.47436(17) 0.0355(8) Uani 1 1 d . . .
H13 H 0.1286 0.7834 0.4798 0.043 Uiso 1 1 calc R . .
C14 C 0.3245(4) 0.7848(2) 0.53921(17) 0.0367(8) Uani 1 1 d . . .
C15 C 0.2797(4) 0.8387(2) 0.59090(18) 0.0425(9) Uani 1 1 d . . .
C16 C 0.4114(4) 0.8620(3) 0.64352(18) 0.0455(9) Uani 1 1 d . . .
C17 C 0.4302(5) 0.9146(3) 0.7019(2) 0.0619(12) Uani 1 1 d . . .
H17 H 0.3522 0.9420 0.7165 0.074 Uiso 1 1 calc R . .
C18 C 0.5671(6) 0.9264(3) 0.7389(2) 0.0666(14) Uani 1 1 d . . .
H18 H 0.5830 0.9635 0.7789 0.080 Uiso 1 1 calc R . .
C19 C 0.6793(6) 0.8851(3) 0.7182(2) 0.0635(13) Uani 1 1 d . . .
H19 H 0.7717 0.8937 0.7444 0.076 Uiso 1 1 calc R . .
C20 C 0.6599(5) 0.8305(3) 0.6594(2) 0.0535(11) Uani 1 1 d . . .
H20 H 0.7373 0.8015 0.6453 0.064 Uiso 1 1 calc R . .
C21 C 0.5251(4) 0.8207(2) 0.62286(18) 0.0435(9) Uani 1 1 d . . .
C22 C 0.4717(4) 0.7714(2) 0.55589(18) 0.0387(8) Uani 1 1 d . . .
C23 C 0.1982(3) 0.6570(2) 0.45960(16) 0.0335(7) Uani 1 1 d . . .
C24 C 0.3006(4) 0.5950(2) 0.47899(18) 0.0397(8) Uani 1 1 d . . .
H24 H 0.3914 0.6172 0.4996 0.048 Uiso 1 1 calc R . .
C25 C 0.1532(3) 0.4696(2) 0.44190(16) 0.0347(7) Uani 1 1 d . . .
C26 C 0.1409(4) 0.3752(2) 0.43660(19) 0.0417(8) Uani 1 1 d . . .
H26 H 0.2201 0.3369 0.4523 0.050 Uiso 1 1 calc R . .
C27 C 0.0126(4) 0.3384(3) 0.4083(2) 0.0468(9) Uani 1 1 d . . .
H27 H 0.0026 0.2739 0.4039 0.056 Uiso 1 1 calc R . .
C28 C -0.1038(4) 0.3949(3) 0.3859(2) 0.0478(9) Uani 1 1 d . . .
H28 H -0.1928 0.3685 0.3672 0.057 Uiso 1 1 calc R . .
C29 C -0.0903(4) 0.4884(3) 0.39078(18) 0.0426(8) Uani 1 1 d . . .
H29 H -0.1696 0.5264 0.3746 0.051 Uiso 1 1 calc R . .
C30 C 0.0401(3) 0.5278(2) 0.41952(16) 0.0333(7) Uani 1 1 d . . .
C31 C 0.0563(3) 0.6272(2) 0.42679(17) 0.0365(8) Uani 1 1 d . . .
O1 O 0.1594(3) 0.86471(19) 0.59440(14) 0.0534(7) Uani 1 1 d . . .
O2 O 0.5515(3) 0.72994(18) 0.52396(14) 0.0493(7) Uani 1 1 d . . .
O3 O 0.2845(2) 0.50330(15) 0.47142(13) 0.0411(6) Uani 1 1 d . . .
O4 O -0.0405(3) 0.68136(16) 0.40691(13) 0.0444(6) Uani 1 1 d . . .
P1 P 0.26495(9) 0.81803(6) 0.39944(5) 0.0363(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 C2 1.490(6) . ?
C1 P1 1.812(4) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.533(7) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.354(9) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9500 . ?
C4 H4B 0.9500 . ?
C5 C6 1.531(5) . ?
C5 P1 1.800(3) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.511(5) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.516(6) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.528(5) . ?
C9 P1 1.793(3) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.525(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.520(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.514(4) . ?
C13 C23 1.520(5) . ?
C13 P1 1.842(4) . ?
C13 H13 1.0000 . ?
C14 C22 1.411(5) . ?
C14 C15 1.429(5) . ?
C15 O1 1.239(5) . ?
C15 C16 1.520(5) . ?
C16 C17 1.374(6) . ?
C16 C21 1.386(6) . ?
C17 C18 1.393(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.513(5) . ?
C22 O2 1.249(4) . ?
C23 C24 1.342(5) . ?
C23 C31 1.466(4) . ?
C24 O3 1.355(4) . ?
C24 H24 0.9500 . ?
C25 O3 1.380(4) . ?
C25 C26 1.387(5) . ?
C25 C30 1.388(5) . ?
C26 C27 1.368(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.402(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.466(5) . ?
C31 O4 1.230(4) . ?

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 P1 117.9(3) . . ?
C2 C1 H1A 107.8 . . ?
P1 C1 H1A 107.8 . . ?
C2 C1 H1AB 107.8 . . ?
P1 C1 H1AB 107.8 . . ?
H1A C1 H1AB 107.2 . . ?
C1 C2 C3 111.2(5) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2AB 109.4 . . ?
C3 C2 H2AB 109.4 . . ?
H2A C2 H2AB 108.0 . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3A 107.6 . . ?
C2 C3 H3A 107.6 . . ?
C4 C3 H3AB 107.6 . . ?
C2 C3 H3AB 107.6 . . ?
H3A C3 H3AB 107.1 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
C6 C5 P1 114.7(2) . . ?
C6 C5 H5A 108.6 . . ?
P1 C5 H5A 108.6 . . ?
C6 C5 H5AB 108.6 . . ?
P1 C5 H5AB 108.6 . . ?
H5A C5 H5AB 107.6 . . ?
C7 C6 C5 113.1(3) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6AB 109.0 . . ?
C5 C6 H6AB 109.0 . . ?
H6A C6 H6AB 107.8 . . ?
C6 C7 C8 112.2(3) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7AB 109.2 . . ?
C8 C7 H7AB 109.2 . . ?
H7A C7 H7AB 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 112.5(2) . . ?
C10 C9 H9A 109.1 . . ?
P1 C9 H9A 109.1 . . ?
C10 C9 H9AB 109.1 . . ?
P1 C9 H9AB 109.1 . . ?
H9A C9 H9AB 107.8 . . ?
C11 C10 C9 111.5(3) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.3(3) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C23 117.5(3) . . ?
C14 C13 P1 110.9(2) . . ?
C23 C13 P1 110.7(2) . . ?
C14 C13 H13 105.6 . . ?
C23 C13 H13 105.6 . . ?
P1 C13 H13 105.6 . . ?
C22 C14 C15 110.0(3) . . ?
C22 C14 C13 128.7(3) . . ?
C15 C14 C13 120.9(3) . . ?
O1 C15 C14 129.1(3) . . ?
O1 C15 C16 124.2(3) . . ?
C14 C15 C16 106.7(3) . . ?
C17 C16 C21 120.9(4) . . ?
C17 C16 C15 131.4(4) . . ?
C21 C16 C15 107.7(3) . . ?
C16 C17 C18 118.1(5) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 117.5(5) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C20 C21 C16 121.6(4) . . ?
C20 C21 C22 129.9(4) . . ?
C16 C21 C22 108.4(3) . . ?
O2 C22 C14 130.1(3) . . ?
O2 C22 C21 122.8(3) . . ?
C14 C22 C21 107.1(3) . . ?
C24 C23 C31 120.1(3) . . ?
C24 C23 C13 121.8(3) . . ?
C31 C23 C13 118.0(3) . . ?
C23 C24 O3 125.0(3) . . ?
C23 C24 H24 117.5 . . ?
O3 C24 H24 117.5 . . ?
O3 C25 C26 116.4(3) . . ?
O3 C25 C30 121.3(3) . . ?
C26 C25 C30 122.3(3) . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 117.9(3) . . ?
C25 C30 C31 120.9(3) . . ?
C29 C30 C31 121.2(3) . . ?
O4 C31 C30 123.1(3) . . ?
O4 C31 C23 122.6(3) . . ?
C30 C31 C23 114.3(3) . . ?
C24 O3 C25 118.4(3) . . ?
C9 P1 C5 108.93(16) . . ?
C9 P1 C1 111.65(18) . . ?
C5 P1 C1 110.33(18) . . ?
C9 P1 C13 107.32(16) . . ?
C5 P1 C13 110.41(16) . . ?
C1 P1 C13 108.16(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.072
