# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_1_tw
_database_code_depnum_ccdc_archive 'CCDC 2417670'
loop_
_audit_author_name
_audit_author_address
'shaochan zhou'
;LiaochengUniversity
China
;
_audit_update_record             
;
2025-01-17 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H27 O2 P'
_chemical_formula_weight         510.53

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                   12.8210(14)
_cell_length_b                   8.9000(9)
_cell_length_c                   23.705(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.505(10)
_cell_angle_gamma                90
_cell_volume                     2675.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2671
_cell_measurement_theta_min      3.9220
_cell_measurement_theta_max      23.0090

_exptl_crystal_description       strip
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4686
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.420
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_full        25.055
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4686
_reflns_number_gt                3204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+8.6052P] 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         4686
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.1036
_refine_ls_wR_factor_ref         0.2275
_refine_ls_wR_factor_gt          0.2110
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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
O1 O 0.2249(3) 0.9681(5) 0.19977(15) 0.0393(10) Uani 1 1 d . . . . .
O2 O 0.0781(3) 0.7681(5) -0.01055(18) 0.0526(12) Uani 1 1 d . . . . .
P1 P 0.19185(12) 0.74421(19) 0.01307(6) 0.0363(4) Uani 1 1 d . . . . .
C1 C 0.2576(4) 0.9081(6) 0.0492(2) 0.0342(13) Uani 1 1 d . . . . .
H1 H 0.332410 0.881523 0.058194 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2522(5) 1.0417(6) 0.0091(2) 0.0366(14) Uani 1 1 d . . . . .
C3 C 0.3414(5) 1.0951(8) -0.0095(3) 0.0563(18) Uani 1 1 d . . . . .
H3 H 0.405584 1.047731 0.002329 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3383(7) 1.2167(9) -0.0453(3) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.400106 1.252607 -0.056687 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2423(7) 1.2863(8) -0.0646(3) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.238735 1.367825 -0.089353 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1539(6) 1.2323(8) -0.0464(3) 0.0553(18) Uani 1 1 d . . . . .
H6 H 0.089589 1.278608 -0.058758 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1569(5) 1.1124(7) -0.0106(3) 0.0470(16) Uani 1 1 d . . . . .
H7 H 0.094823 1.077381 0.000720 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2834(5) 0.9400(7) 0.1565(2) 0.0397(14) Uani 1 1 d . . . . .
C9 C 0.2207(5) 0.9380(6) 0.1053(2) 0.0346(13) Uani 1 1 d . . . . .
C10 C 0.1169(5) 0.9704(7) 0.1169(2) 0.0392(14) Uani 1 1 d . . . . .
H10 H 0.056506 0.977868 0.090045 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1220(5) 0.9882(6) 0.1732(2) 0.0376(14) Uani 1 1 d . . . . .
C12 C 0.3962(5) 0.9052(7) 0.1746(2) 0.0389(14) Uani 1 1 d . . . . .
C13 C 0.4717(5) 0.9774(8) 0.1491(3) 0.0542(18) Uani 1 1 d . . . . .
H13 H 0.451270 1.051748 0.122136 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5766(6) 0.9418(10) 0.1626(3) 0.072(2) Uani 1 1 d . . . . .
H14 H 0.626548 0.989072 0.143970 0.087 Uiso 1 1 calc R U . . .
C15 C 0.6072(6) 0.8352(11) 0.2041(3) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.678272 0.812755 0.214361 0.091 Uiso 1 1 calc R U . . .
C16 C 0.5329(7) 0.7621(10) 0.2301(3) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.553069 0.687350 0.256958 0.086 Uiso 1 1 calc R U . . .
C17 C 0.4267(5) 0.8010(8) 0.2159(3) 0.0529(18) Uani 1 1 d . . . . .
H17 H 0.376445 0.755636 0.234841 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0460(5) 1.0290(7) 0.2106(2) 0.0401(14) Uani 1 1 d . . . . .
C19 C 0.0784(6) 1.0786(9) 0.2664(3) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.149936 1.085728 0.280219 0.078 Uiso 1 1 calc R U . . .
C20 C 0.0061(6) 1.1166(11) 0.3006(3) 0.077(3) Uani 1 1 d . . . . .
H20 H 0.029251 1.149090 0.337592 0.093 Uiso 1 1 calc R U . . .
C21 C -0.0998(6) 1.1081(9) 0.2817(3) 0.063(2) Uani 1 1 d . . . . .
H21 H -0.148469 1.134006 0.305487 0.076 Uiso 1 1 calc R U . . .
C22 C -0.1317(6) 1.0616(9) 0.2282(3) 0.068(2) Uani 1 1 d . . . . .
H22 H -0.203567 1.056347 0.214789 0.082 Uiso 1 1 calc R U . . .
C23 C -0.0603(6) 1.0211(9) 0.1923(3) 0.065(2) Uani 1 1 d . . . . .
H23 H -0.084836 0.988253 0.155483 0.078 Uiso 1 1 calc R U . . .
C24 C 0.2111(5) 0.5922(6) 0.0638(2) 0.0357(13) Uani 1 1 d . . . . .
C25 C 0.3039(5) 0.5701(7) 0.1017(2) 0.0438(15) Uani 1 1 d . . . . .
H25 H 0.359826 0.636843 0.102176 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3127(6) 0.4489(8) 0.1386(3) 0.0578(19) Uani 1 1 d . . . . .
H26 H 0.374494 0.435066 0.164033 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2312(6) 0.3491(7) 0.1379(3) 0.0561(19) Uani 1 1 d . . . . .
H27 H 0.237827 0.266626 0.162307 0.067 Uiso 1 1 calc R U . . .
C28 C 0.1399(6) 0.3719(8) 0.1010(3) 0.063(2) Uani 1 1 d . . . . .
H28 H 0.084005 0.305188 0.100678 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1301(5) 0.4909(7) 0.0648(3) 0.0480(16) Uani 1 1 d . . . . .
H29 H 0.067329 0.504425 0.040116 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2705(5) 0.7021(6) -0.0423(3) 0.0420(15) Uani 1 1 d . . . . .
C31 C 0.3776(5) 0.6684(8) -0.0308(3) 0.0561(19) Uani 1 1 d . . . . .
H31 H 0.411126 0.667154 0.006800 0.067 Uiso 1 1 calc R U . . .
C32 C 0.4345(6) 0.6370(9) -0.0741(3) 0.064(2) Uani 1 1 d . . . . .
H32 H 0.506907 0.621082 -0.066262 0.077 Uiso 1 1 calc R U . . .
C33 C 0.3840(8) 0.6294(9) -0.1284(4) 0.078(3) Uani 1 1 d . . . . .
H33 H 0.421601 0.601953 -0.157507 0.094 Uiso 1 1 calc R U . . .
C34 C 0.2797(7) 0.6610(10) -0.1412(3) 0.072(2) Uani 1 1 d . . . . .
H34 H 0.247103 0.658639 -0.178923 0.086 Uiso 1 1 calc R U . . .
C35 C 0.2222(6) 0.6964(8) -0.0987(2) 0.0513(17) Uani 1 1 d . . . . .
H35 H 0.150501 0.716732 -0.107655 0.062 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
O1 C8 1.380(7) . ?
O1 C11 1.387(7) . ?
O2 P1 1.498(4) . ?
P1 C24 1.803(6) . ?
P1 C30 1.808(6) . ?
P1 C1 1.833(6) . ?
C1 C9 1.499(7) . ?
C1 C2 1.518(8) . ?
C1 H1 0.9800 . ?
C2 C3 1.371(8) . ?
C2 C7 1.393(8) . ?
C3 C4 1.372(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.360(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.352(8) . ?
C8 C12 1.480(8) . ?
C9 C10 1.428(8) . ?
C10 C11 1.336(7) . ?
C10 H10 0.9300 . ?
C11 C18 1.456(8) . ?
C12 C17 1.364(8) . ?
C12 C13 1.374(9) . ?
C13 C14 1.373(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.370(9) . ?
C18 C19 1.397(9) . ?
C19 C20 1.361(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.340(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.378(8) . ?
C24 C25 1.395(8) . ?
C25 C26 1.382(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.389(8) . ?
C30 C31 1.393(9) . ?
C31 C32 1.374(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.354(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(9) . ?
C34 H34 0.9300 . ?
C35 H35 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
C8 O1 C11 105.8(4) . . ?
O2 P1 C24 112.7(3) . . ?
O2 P1 C30 112.0(3) . . ?
C24 P1 C30 107.0(3) . . ?
O2 P1 C1 114.6(3) . . ?
C24 P1 C1 106.1(2) . . ?
C30 P1 C1 103.7(3) . . ?
C9 C1 C2 115.1(5) . . ?
C9 C1 P1 111.9(4) . . ?
C2 C1 P1 110.8(4) . . ?
C9 C1 H1 106.1 . . ?
C2 C1 H1 106.1 . . ?
P1 C1 H1 106.1 . . ?
C3 C2 C7 117.9(6) . . ?
C3 C2 C1 120.7(6) . . ?
C7 C2 C1 121.4(5) . . ?
C2 C3 C4 121.6(7) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 118.5(6) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 121.9(7) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 120.4(6) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C9 C8 O1 110.7(5) . . ?
C9 C8 C12 133.1(5) . . ?
O1 C8 C12 116.0(5) . . ?
C8 C9 C10 105.8(5) . . ?
C8 C9 C1 125.1(5) . . ?
C10 C9 C1 129.2(5) . . ?
C11 C10 C9 107.9(5) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
C10 C11 O1 109.9(5) . . ?
C10 C11 C18 134.4(6) . . ?
O1 C11 C18 115.7(5) . . ?
C17 C12 C13 119.3(6) . . ?
C17 C12 C8 121.0(6) . . ?
C13 C12 C8 119.7(6) . . ?
C14 C13 C12 121.3(7) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.3(8) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.3(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 120.5(7) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C23 C18 C19 117.3(6) . . ?
C23 C18 C11 121.2(6) . . ?
C19 C18 C11 121.5(6) . . ?
C20 C19 C18 120.6(7) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.5(7) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 118.5(7) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 121.6(7) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C22 120.6(7) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C29 C24 C25 118.1(6) . . ?
C29 C24 P1 118.2(5) . . ?
C25 C24 P1 123.7(5) . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.5(7) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.3(7) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.7(7) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C24 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C35 C30 C31 117.9(6) . . ?
C35 C30 P1 119.3(5) . . ?
C31 C30 P1 122.8(5) . . ?
C32 C31 C30 121.0(7) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 119.3(7) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 121.2(7) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 120.3(7) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.3(7) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?

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
O2 P1 C1 C9 71.6(5) . . . . ?
C24 P1 C1 C9 -53.4(5) . . . . ?
C30 P1 C1 C9 -166.0(4) . . . . ?
O2 P1 C1 C2 -58.4(5) . . . . ?
C24 P1 C1 C2 176.6(4) . . . . ?
C30 P1 C1 C2 64.0(4) . . . . ?
C9 C1 C2 C3 120.5(6) . . . . ?
P1 C1 C2 C3 -111.3(6) . . . . ?
C9 C1 C2 C7 -60.6(7) . . . . ?
P1 C1 C2 C7 67.7(6) . . . . ?
C7 C2 C3 C4 1.7(10) . . . . ?
C1 C2 C3 C4 -179.3(6) . . . . ?
C2 C3 C4 C5 -1.6(12) . . . . ?
C3 C4 C5 C6 1.0(11) . . . . ?
C4 C5 C6 C7 -0.6(11) . . . . ?
C5 C6 C7 C2 0.7(10) . . . . ?
C3 C2 C7 C6 -1.3(9) . . . . ?
C1 C2 C7 C6 179.8(5) . . . . ?
C11 O1 C8 C9 -1.7(6) . . . . ?
C11 O1 C8 C12 -176.4(5) . . . . ?
O1 C8 C9 C10 1.5(7) . . . . ?
C12 C8 C9 C10 174.9(6) . . . . ?
O1 C8 C9 C1 -178.8(5) . . . . ?
C12 C8 C9 C1 -5.4(11) . . . . ?
C2 C1 C9 C8 -111.7(7) . . . . ?
P1 C1 C9 C8 120.6(6) . . . . ?
C2 C1 C9 C10 67.9(8) . . . . ?
P1 C1 C9 C10 -59.8(7) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C1 C9 C10 C11 179.7(6) . . . . ?
C9 C10 C11 O1 -0.4(7) . . . . ?
C9 C10 C11 C18 176.5(6) . . . . ?
C8 O1 C11 C10 1.2(6) . . . . ?
C8 O1 C11 C18 -176.3(5) . . . . ?
C9 C8 C12 C17 -124.4(8) . . . . ?
O1 C8 C12 C17 48.8(8) . . . . ?
C9 C8 C12 C13 55.0(10) . . . . ?
O1 C8 C12 C13 -131.9(6) . . . . ?
C17 C12 C13 C14 3.0(10) . . . . ?
C8 C12 C13 C14 -176.4(6) . . . . ?
C12 C13 C14 C15 -2.3(11) . . . . ?
C13 C14 C15 C16 2.1(12) . . . . ?
C14 C15 C16 C17 -2.6(12) . . . . ?
C13 C12 C17 C16 -3.4(10) . . . . ?
C8 C12 C17 C16 175.9(6) . . . . ?
C15 C16 C17 C12 3.3(11) . . . . ?
C10 C11 C18 C23 17.2(11) . . . . ?
O1 C11 C18 C23 -166.0(6) . . . . ?
C10 C11 C18 C19 -162.4(7) . . . . ?
O1 C11 C18 C19 14.4(9) . . . . ?
C23 C18 C19 C20 0.2(12) . . . . ?
C11 C18 C19 C20 179.8(7) . . . . ?
C18 C19 C20 C21 -0.2(14) . . . . ?
C19 C20 C21 C22 -0.2(14) . . . . ?
C20 C21 C22 C23 0.6(13) . . . . ?
C19 C18 C23 C22 0.2(11) . . . . ?
C11 C18 C23 C22 -179.4(7) . . . . ?
C21 C22 C23 C18 -0.6(13) . . . . ?
O2 P1 C24 C29 17.0(5) . . . . ?
C30 P1 C24 C29 -106.6(5) . . . . ?
C1 P1 C24 C29 143.2(5) . . . . ?
O2 P1 C24 C25 -163.9(5) . . . . ?
C30 P1 C24 C25 72.5(5) . . . . ?
C1 P1 C24 C25 -37.7(6) . . . . ?
C29 C24 C25 C26 0.3(9) . . . . ?
P1 C24 C25 C26 -178.8(5) . . . . ?
C24 C25 C26 C27 0.6(10) . . . . ?
C25 C26 C27 C28 -1.1(11) . . . . ?
C26 C27 C28 C29 0.8(11) . . . . ?
C27 C28 C29 C24 0.1(10) . . . . ?
C25 C24 C29 C28 -0.7(9) . . . . ?
P1 C24 C29 C28 178.5(5) . . . . ?
O2 P1 C30 C35 0.3(6) . . . . ?
C24 P1 C30 C35 124.3(5) . . . . ?
C1 P1 C30 C35 -123.9(5) . . . . ?
O2 P1 C30 C31 -176.9(5) . . . . ?
C24 P1 C30 C31 -52.9(6) . . . . ?
C1 P1 C30 C31 59.0(6) . . . . ?
C35 C30 C31 C32 2.8(10) . . . . ?
P1 C30 C31 C32 180.0(6) . . . . ?
C30 C31 C32 C33 -4.2(12) . . . . ?
C31 C32 C33 C34 4.0(13) . . . . ?
C32 C33 C34 C35 -2.3(14) . . . . ?
C33 C34 C35 C30 0.8(12) . . . . ?
C31 C30 C35 C34 -1.0(10) . . . . ?
P1 C30 C35 C34 -178.4(6) . . . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.073

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2417673'
loop_
_audit_author_name
_audit_author_address
'shaochan zhou'
;LiaochengUniversity
China
;
_audit_update_record             
;
2025-01-17 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_audit_creation_date             2025-01-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H30 O2 P'
_chemical_formula_sum            'C41 H30 O2 P'
_chemical_formula_weight         585.62
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.006(12)
_cell_length_b                   12.706(16)
_cell_length_c                   13.425(16)
_cell_angle_alpha                75.18(4)
_cell_angle_beta                 71.99(3)
_cell_angle_gamma                75.35(4)
_cell_volume                     1541(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3528
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8953.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20216
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3332
_reflns_number_total             5398
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+2.4448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1B-C8 \\sim P1B-C14
 with sigma of 0.01
 P1B-O1 \\sim P1A-O1
 with sigma of 0.01
 C7A-C20 \\sim C7B-C20 \\sim C7B-C6 \\sim C7A-C6
 with sigma of 0.01
 P1B-C7B \\sim P1A-C7A \\sim P1A-C8 \\sim P1B-C8
 with sigma of 0.01
3. Rigid bond restraints
 C7B, C7A, P1B, P1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C7A \\sim C7B \\sim P1B \\sim P1A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
5. Others
 Sof(C7B)=Sof(P1B)=1-FVAR(1)
 Sof(C7A)=Sof(P1A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.8346(5) 0.2102(4) 0.4237(4) 0.0641(13) Uani 1 1 d . . . . .
H1 H 0.8395 0.2706 0.3672 0.077 Uiso 1 1 calc R U . . .
C2 C 0.9001(6) 0.2004(4) 0.4996(5) 0.0783(16) Uani 1 1 d . . . . .
H2 H 0.9493 0.2548 0.4961 0.094 Uiso 1 1 calc R U . . .
C3 C 0.8957(6) 0.1118(5) 0.5820(4) 0.0753(16) Uani 1 1 d . . . . .
H3 H 0.9413 0.1060 0.6344 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8239(5) 0.0311(4) 0.5874(4) 0.0676(14) Uani 1 1 d . . . . .
H4 H 0.8212 -0.0297 0.6436 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7572(5) 0.0393(4) 0.5119(4) 0.0671(14) Uani 1 1 d . . . . .
H5 H 0.7098 -0.0163 0.5156 0.080 Uiso 1 1 calc R U . . .
C6 C 0.7589(6) 0.1293(3) 0.4297(4) 0.0629(13) Uani 1 1 d D . . . .
C7B C 0.6541(5) 0.1443(5) 0.3564(4) 0.0596(19) Uani 0.721(6) 1 d D U P A 2
C8 C 0.8854(4) 0.0458(3) 0.1975(3) 0.0488(10) Uani 1 1 d D . . . .
C9 C 0.8584(5) -0.0614(4) 0.2237(4) 0.0575(12) Uani 1 1 d . . . . .
H9 H 0.7705 -0.0757 0.2683 0.069 Uiso 1 1 calc R U . . .
C10 C 0.9608(6) -0.1466(4) 0.1842(4) 0.0694(14) Uani 1 1 d . . . . .
H10 H 0.9419 -0.2181 0.2019 0.083 Uiso 1 1 calc R U . . .
C11 C 1.0913(6) -0.1257(5) 0.1182(4) 0.0729(15) Uani 1 1 d . . . . .
H11 H 1.1598 -0.1832 0.0910 0.087 Uiso 1 1 calc R U . . .
C12 C 1.1207(5) -0.0217(5) 0.0927(4) 0.0705(14) Uani 1 1 d . . . . .
H12 H 1.2097 -0.0087 0.0493 0.085 Uiso 1 1 calc R U . . .
C13 C 1.0192(5) 0.0639(4) 0.1309(4) 0.0614(12) Uani 1 1 d . . . . .
H13 H 1.0397 0.1349 0.1122 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6030(5) 0.1543(4) 0.1652(5) 0.0705(15) Uani 1 1 d D . . . .
C15 C 0.5240(6) 0.0678(4) 0.1969(4) 0.0731(15) Uani 1 1 d . . . . .
H15 H 0.5308 0.0146 0.2582 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4382(6) 0.0626(5) 0.1379(4) 0.0761(15) Uani 1 1 d . . . . .
H16 H 0.3888 0.0045 0.1563 0.091 Uiso 1 1 calc R U . . .
C17 C 0.4263(6) 0.1450(5) 0.0505(4) 0.0834(17) Uani 1 1 d . . . . .
H17 H 0.3676 0.1430 0.0094 0.100 Uiso 1 1 calc R U . . .
C18 C 0.4994(6) 0.2300(5) 0.0231(4) 0.0727(14) Uani 1 1 d . . . . .
H18 H 0.4892 0.2856 -0.0360 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5858(5) 0.2341(4) 0.0806(4) 0.0652(13) Uani 1 1 d . . . . .
H19 H 0.6341 0.2928 0.0615 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5207(4) 0.2387(3) 0.3791(4) 0.0534(11) Uani 1 1 d D . . . .
C21 C 0.4232(4) 0.2196(3) 0.4876(3) 0.0438(10) Uani 1 1 d . . . . .
C22 C 0.3167(4) 0.3153(3) 0.5255(3) 0.0411(9) Uani 1 1 d . . . . .
C23 C 0.3553(5) 0.4154(3) 0.5170(4) 0.0551(11) Uani 1 1 d . . . . .
H23 H 0.4495 0.4245 0.4855 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2535(7) 0.5012(4) 0.5552(4) 0.0752(15) Uani 1 1 d . . . . .
H24 H 0.2791 0.5682 0.5501 0.090 Uiso 1 1 calc R U . . .
C25 C 0.1156(6) 0.4882(5) 0.6005(4) 0.0783(16) Uani 1 1 d . . . . .
H25 H 0.0477 0.5467 0.6263 0.094 Uiso 1 1 calc R U . . .
C26 C 0.0749(5) 0.3907(5) 0.6089(4) 0.0778(15) Uani 1 1 d . . . . .
H26 H -0.0202 0.3834 0.6387 0.093 Uiso 1 1 calc R U . . .
C27 C 0.1765(5) 0.3034(4) 0.5725(4) 0.0581(12) Uani 1 1 d . . . . .
H27 H 0.1503 0.2360 0.5799 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4869(4) 0.3300(3) 0.3126(3) 0.0484(10) Uani 1 1 d . . . . .
C29 C 0.4331(4) 0.4229(3) 0.2576(3) 0.0466(10) Uani 1 1 d . . . . .
C30 C 0.3168(5) 0.4253(4) 0.2108(3) 0.0537(11) Uani 1 1 d . . . . .
C31 C 0.2388(5) 0.3406(4) 0.2445(4) 0.0630(13) Uani 1 1 d . . . . .
H31 H 0.2590 0.2819 0.2988 0.076 Uiso 1 1 calc R U . . .
C32 C 0.1327(6) 0.3414(6) 0.1996(5) 0.0822(17) Uani 1 1 d . . . . .
H32 H 0.0815 0.2840 0.2234 0.099 Uiso 1 1 calc R U . . .
C33 C 0.1030(7) 0.4264(7) 0.1203(6) 0.098(2) Uani 1 1 d . . . . .
H33 H 0.0314 0.4274 0.0892 0.117 Uiso 1 1 calc R U . . .
C34 C 0.1792(8) 0.5118(6) 0.0854(5) 0.109(2) Uani 1 1 d . . . . .
H34 H 0.1582 0.5704 0.0313 0.130 Uiso 1 1 calc R U . . .
C35 C 0.2858(6) 0.5102(5) 0.1305(4) 0.0847(17) Uani 1 1 d . . . . .
H35 H 0.3372 0.5675 0.1061 0.102 Uiso 1 1 calc R U . . .
C36 C 0.4893(5) 0.5259(3) 0.2448(3) 0.0469(10) Uani 1 1 d . . . . .
C37 C 0.3993(5) 0.6209(4) 0.2758(4) 0.0598(12) Uani 1 1 d . . . . .
H37 H 0.3015 0.6222 0.3026 0.072 Uiso 1 1 calc R U . . .
C38 C 0.4524(6) 0.7138(4) 0.2677(4) 0.0675(14) Uani 1 1 d . . . . .
H38 H 0.3905 0.7765 0.2899 0.081 Uiso 1 1 calc R U . . .
C39 C 0.5950(6) 0.7143(4) 0.2272(4) 0.0680(14) Uani 1 1 d . . . . .
H39 H 0.6304 0.7773 0.2213 0.082 Uiso 1 1 calc R U . . .
C40 C 0.6866(6) 0.6209(4) 0.1953(4) 0.0690(14) Uani 1 1 d . . . . .
H40 H 0.7840 0.6212 0.1669 0.083 Uiso 1 1 calc R U . . .
C41 C 0.6341(5) 0.5266(4) 0.2053(4) 0.0584(12) Uani 1 1 d . . . . .
H41 H 0.6969 0.4633 0.1852 0.070 Uiso 1 1 calc R U . . .
O1 O 0.8077(3) 0.2672(2) 0.1820(3) 0.0677(9) Uani 1 1 d D . . . .
O2 O 0.4256(3) 0.1266(2) 0.5416(3) 0.0610(8) Uani 1 1 d . . . . .
P1B P 0.74423(18) 0.16252(12) 0.21889(17) 0.0368(6) Uani 0.721(6) 1 d D U P A 2
C7A C 0.6351(7) 0.1265(8) 0.3793(8) 0.055(4) Uani 0.279(6) 1 d D U P A 1
P1A P 0.7864(6) 0.1617(3) 0.2708(5) 0.051(2) Uani 0.279(6) 1 d D U P A 1


_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 H1 0.9300 . ?
C1 C2 1.339(7) . ?
C1 C6 1.396(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(6) . ?
C6 C7B 1.594(6) . ?
C6 C7A 1.595(8) . ?
C6 P1A 2.010(9) . ?
C7B C20 1.561(6) . ?
C7B P1B 1.770(5) . ?
C8 C9 1.391(6) . ?
C8 C13 1.398(6) . ?
C8 P1B 1.784(4) . ?
C8 P1A 1.875(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.416(7) . ?
C14 C19 1.338(7) . ?
C14 P1B 1.808(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.342(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.481(6) . ?
C20 C28 1.310(6) . ?
C20 C7A 1.586(9) . ?
C21 C22 1.483(5) . ?
C21 O2 1.218(5) . ?
C22 C23 1.388(6) . ?
C22 C27 1.379(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.307(6) . ?
C29 C30 1.475(6) . ?
C29 C36 1.502(6) . ?
C30 C31 1.389(6) . ?
C30 C35 1.366(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.354(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(6) . ?
C36 C41 1.382(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.362(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(6) . ?
C41 H41 0.9300 . ?
O1 P1B 1.520(4) . ?
O1 P1A 1.559(5) . ?
C7A P1A 1.805(8) . ?

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 H1 120.2 . . ?
C2 C1 C6 119.7(5) . . ?
C6 C1 H1 120.2 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7B 123.3(4) . . ?
C1 C6 C7A 134.2(5) . . ?
C1 C6 P1A 92.5(4) . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 C7B 117.1(5) . . ?
C5 C6 C7A 104.8(5) . . ?
C5 C6 P1A 138.6(4) . . ?
C7A C6 P1A 58.8(4) . . ?
C6 C7B P1B 112.4(4) . . ?
C20 C7B C6 112.9(4) . . ?
C20 C7B P1B 111.1(4) . . ?
C9 C8 C13 118.0(4) . . ?
C9 C8 P1B 121.5(3) . . ?
C9 C8 P1A 126.5(3) . . ?
C13 C8 P1B 118.8(3) . . ?
C13 C8 P1A 113.0(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C15 C14 P1B 126.4(4) . . ?
C19 C14 C15 119.4(4) . . ?
C19 C14 P1B 113.8(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(5) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.6(5) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C7B 115.0(4) . . ?
C21 C20 C7A 102.3(5) . . ?
C28 C20 C7B 127.0(4) . . ?
C28 C20 C21 118.0(4) . . ?
C28 C20 C7A 139.3(5) . . ?
C20 C21 C22 118.3(3) . . ?
O2 C21 C20 120.5(4) . . ?
O2 C21 C22 121.1(4) . . ?
C23 C22 C21 121.7(4) . . ?
C27 C22 C21 118.9(4) . . ?
C27 C22 C23 119.3(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(5) . . ?
C27 C26 H26 120.4 . . ?
C22 C27 C26 120.4(5) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C20 170.8(4) . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 C36 119.3(4) . . ?
C30 C29 C36 121.2(4) . . ?
C31 C30 C29 121.4(4) . . ?
C35 C30 C29 120.3(4) . . ?
C35 C30 C31 118.2(5) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(6) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.5(6) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C29 121.4(4) . . ?
C41 C36 C29 120.4(4) . . ?
C41 C36 C37 118.1(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.1(5) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.6(4) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C7B P1B C8 108.5(2) . . ?
C7B P1B C14 99.7(3) . . ?
C8 P1B C14 109.0(2) . . ?
O1 P1B C7B 111.2(3) . . ?
O1 P1B C8 108.9(2) . . ?
O1 P1B C14 118.9(3) . . ?
C6 C7A P1A 72.2(5) . . ?
C20 C7A C6 111.5(7) . . ?
C20 C7A P1A 104.0(6) . . ?
C8 P1A C6 117.3(3) . . ?
O1 P1A C6 133.8(4) . . ?
O1 P1A C8 102.9(3) . . ?
O1 P1A C7A 132.6(4) . . ?
C7A P1A C6 49.1(3) . . ?
C7A P1A C8 113.6(4) . . ?

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
C1 C2 C3 C4 0.3(8) . . . . ?
C1 C6 C7B C20 -65.3(6) . . . . ?
C1 C6 C7B P1B 61.3(6) . . . . ?
C1 C6 C7A C20 -39.7(10) . . . . ?
C1 C6 C7A P1A 58.7(7) . . . . ?
C2 C1 C6 C5 -2.1(7) . . . . ?
C2 C1 C6 C7B 168.2(5) . . . . ?
C2 C1 C6 C7A 159.0(7) . . . . ?
C2 C1 C6 P1A -154.0(5) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C1 2.1(8) . . . . ?
C4 C5 C6 C7B -168.8(4) . . . . ?
C4 C5 C6 C7A -164.0(5) . . . . ?
C4 C5 C6 P1A 136.7(6) . . . . ?
C5 C6 C7B C20 105.2(5) . . . . ?
C5 C6 C7B P1B -128.2(5) . . . . ?
C5 C6 C7A C20 123.3(6) . . . . ?
C5 C6 C7A P1A -138.3(4) . . . . ?
C6 C1 C2 C3 0.9(8) . . . . ?
C6 C7B C20 C21 -63.8(6) . . . . ?
C6 C7B C20 C28 117.0(5) . . . . ?
C6 C7B P1B C8 57.5(4) . . . . ?
C6 C7B P1B C14 171.4(4) . . . . ?
C6 C7B P1B O1 -62.3(4) . . . . ?
C6 C7A P1A C8 106.5(5) . . . . ?
C6 C7A P1A O1 -116.5(7) . . . . ?
C7B C20 C21 C22 164.2(4) . . . . ?
C7B C20 C21 O2 -19.7(6) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
C9 C8 P1B C7B 59.0(5) . . . . ?
C9 C8 P1B C14 -48.6(4) . . . . ?
C9 C8 P1B O1 -179.8(4) . . . . ?
C9 C8 P1A C6 50.1(6) . . . . ?
C9 C8 P1A O1 -153.5(4) . . . . ?
C9 C8 P1A C7A -4.5(7) . . . . ?
C9 C10 C11 C12 0.8(8) . . . . ?
C10 C11 C12 C13 -1.3(8) . . . . ?
C11 C12 C13 C8 0.9(8) . . . . ?
C13 C8 C9 C10 -0.4(7) . . . . ?
C13 C8 P1B C7B -136.4(4) . . . . ?
C13 C8 P1B C14 116.0(4) . . . . ?
C13 C8 P1B O1 -15.1(4) . . . . ?
C13 C8 P1A C6 -111.5(4) . . . . ?
C13 C8 P1A O1 44.9(6) . . . . ?
C13 C8 P1A C7A -166.1(5) . . . . ?
C14 C15 C16 C17 -2.6(8) . . . . ?
C15 C14 C19 C18 -2.9(7) . . . . ?
C15 C14 P1B C7B -53.4(5) . . . . ?
C15 C14 P1B C8 60.1(5) . . . . ?
C15 C14 P1B O1 -174.4(4) . . . . ?
C15 C16 C17 C18 0.4(9) . . . . ?
C16 C17 C18 C19 0.6(9) . . . . ?
C17 C18 C19 C14 0.7(8) . . . . ?
C19 C14 C15 C16 4.0(8) . . . . ?
C19 C14 P1B C7B 133.6(4) . . . . ?
C19 C14 P1B C8 -112.9(4) . . . . ?
C19 C14 P1B O1 12.6(5) . . . . ?
C20 C7B P1B C8 -175.0(3) . . . . ?
C20 C7B P1B C14 -61.1(4) . . . . ?
C20 C7B P1B O1 65.2(5) . . . . ?
C20 C21 C22 C23 -49.0(5) . . . . ?
C20 C21 C22 C27 132.5(4) . . . . ?
C20 C7A P1A C6 108.5(7) . . . . ?
C20 C7A P1A C8 -145.0(5) . . . . ?
C20 C7A P1A O1 -8.0(10) . . . . ?
C21 C20 C7A C6 -84.8(6) . . . . ?
C21 C20 C7A P1A -160.9(5) . . . . ?
C21 C22 C23 C24 -178.6(4) . . . . ?
C21 C22 C27 C26 179.9(4) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C22 C27 C26 1.3(7) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C24 C25 C26 C27 1.3(8) . . . . ?
C25 C26 C27 C22 -1.9(8) . . . . ?
C27 C22 C23 C24 -0.2(6) . . . . ?
C28 C20 C21 C22 -16.6(6) . . . . ?
C28 C20 C21 O2 159.6(4) . . . . ?
C28 C20 C7A C6 101.8(9) . . . . ?
C28 C20 C7A P1A 25.8(10) . . . . ?
C28 C29 C30 C31 16.2(6) . . . . ?
C28 C29 C30 C35 -162.0(5) . . . . ?
C28 C29 C36 C37 -123.4(5) . . . . ?
C28 C29 C36 C41 54.1(6) . . . . ?
C29 C30 C31 C32 -178.6(4) . . . . ?
C29 C30 C35 C34 178.9(5) . . . . ?
C29 C36 C37 C38 177.5(4) . . . . ?
C29 C36 C41 C40 -178.8(4) . . . . ?
C30 C29 C36 C37 55.5(6) . . . . ?
C30 C29 C36 C41 -127.1(4) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C31 C30 C35 C34 0.6(8) . . . . ?
C31 C32 C33 C34 -0.2(9) . . . . ?
C32 C33 C34 C35 0.5(11) . . . . ?
C33 C34 C35 C30 -0.7(10) . . . . ?
C35 C30 C31 C32 -0.4(7) . . . . ?
C36 C29 C30 C31 -162.7(4) . . . . ?
C36 C29 C30 C35 19.1(6) . . . . ?
C36 C37 C38 C39 1.0(7) . . . . ?
C37 C36 C41 C40 -1.3(7) . . . . ?
C37 C38 C39 C40 -0.6(8) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C39 C40 C41 C36 1.6(7) . . . . ?
C41 C36 C37 C38 0.0(7) . . . . ?
O2 C21 C22 C23 134.9(4) . . . . ?
O2 C21 C22 C27 -43.6(6) . . . . ?
P1B C7B C20 C21 168.9(3) . . . . ?
P1B C7B C20 C28 -10.2(7) . . . . ?
P1B C8 C9 C10 164.3(4) . . . . ?
P1B C8 C13 C12 -165.2(4) . . . . ?
P1B C14 C15 C16 -168.7(4) . . . . ?
P1B C14 C19 C18 170.6(4) . . . . ?
C7A C20 C21 C22 168.4(5) . . . . ?
C7A C20 C21 O2 -15.5(6) . . . . ?
P1A C6 C7A C20 -98.4(6) . . . . ?
P1A C8 C9 C10 -161.3(5) . . . . ?
P1A C8 C13 C12 163.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
