# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2395370'
loop_
_audit_author_name
_audit_author_address
j
;Baoji University of Arts and Sciences
China
;
_audit_update_record             
;
2024-11-01 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 F O2 P, 1[]'
_chemical_formula_sum            'C34 H24 F O2 P'
_chemical_formula_weight         514.50
_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'
F F 0.0171 0.0103 '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                   9.3555(5)
_cell_length_b                   11.2209(8)
_cell_length_c                   14.2183(8)
_cell_angle_alpha                68.506(2)
_cell_angle_beta                 85.739(4)
_cell_angle_gamma                70.953(2)
_cell_volume                     1311.02(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4715
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.888
_cell_measurement_theta_min      2.908
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1859 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8466.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15171
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4249
_reflns_number_total             5286
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.089
_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)+(0.0515P)²+0.2913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-C23 = P1-C39
 1.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C23 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim P1 \\sim O2: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C28, C27, C26, C25, C24, C23, C40, C37, C36, C35, C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C40)=Sof(H40)=Sof(C37)=Sof(H37)=Sof(C36)=Sof(H36)=Sof(C35)=Sof(H35)=
 Sof(C38)=Sof(H38)=Sof(C39)=1-FVAR(1)
 Sof(C23)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(H26)=Sof(C25)=
 Sof(H25)=Sof(C24)=Sof(H24)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C28(H28), C27(H27),
  C26(H26), C25(H25), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C40(H40), C37(H37), C36(H36), C35(H35), C38(H38)
6.b Fitted hexagon refined as free rotating group:
 C23(C28,C27,C26,C25,C24), C40(C37,C36,C35,C38,C39)
;
_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
P1 P 0.31007(5) 0.44538(5) 0.81178(3) 0.03367(14) Uani 1 1 d D U . . .
F1 F 0.31637(12) 0.63290(10) 0.33069(7) 0.0384(3) Uani 1 1 d . . . . .
O1 O 0.25973(12) 0.40621(11) 0.64216(8) 0.0275(2) Uani 1 1 d . . . . .
O2 O 0.3550(2) 0.54546(19) 0.83771(12) 0.0640(5) Uani 1 1 d . U . . .
C1 C 0.3704(2) 0.80150(19) 0.49570(15) 0.0392(4) Uani 1 1 d . . . . .
H1 H 0.392213 0.881051 0.489251 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3606(2) 0.77319(18) 0.40644(14) 0.0373(4) Uani 1 1 d . . . . .
H2 H 0.378057 0.832134 0.342280 0.045 Uiso 1 1 calc R U . . .
C3 C 0.32638(18) 0.66231(17) 0.41412(13) 0.0310(4) Uani 1 1 d . . . . .
C4 C 0.34970(18) 0.71839(17) 0.58944(14) 0.0334(4) Uani 1 1 d . . . . .
H4 H 0.357683 0.738666 0.647726 0.040 Uiso 1 1 calc R U . . .
C5 C 0.31554(17) 0.59965(16) 0.59783(12) 0.0277(3) Uani 1 1 d . . . . .
C6 C 0.30059(17) 0.57202(16) 0.50865(12) 0.0262(3) Uani 1 1 d . . . . .
C7 C 0.29001(18) 0.49478(17) 0.67776(12) 0.0288(3) Uani 1 1 d . . . . .
C8 C 0.26537(17) 0.45270(16) 0.53919(11) 0.0255(3) Uani 1 1 d . . . . .
C9 C 0.23758(17) 0.38082(16) 0.48109(12) 0.0266(3) Uani 1 1 d . . . . .
H9 H 0.245153 0.420994 0.410152 0.032 Uiso 1 1 calc R U . . .
C10 C 0.20235(17) 0.26509(16) 0.51097(12) 0.0260(3) Uani 1 1 d . . . . .
C11 C 0.18665(18) 0.20900(16) 0.43349(12) 0.0276(3) Uani 1 1 d . . . . .
C12 C 0.0683(2) 0.15758(17) 0.43679(13) 0.0328(4) Uani 1 1 d . . . . .
H12 H 0.000578 0.155198 0.490141 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0486(2) 0.10987(19) 0.36288(14) 0.0400(4) Uani 1 1 d . . . . .
H13 H -0.033545 0.076855 0.364974 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1490(2) 0.11057(19) 0.28610(14) 0.0412(4) Uani 1 1 d . . . . .
H14 H 0.136889 0.076268 0.236296 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2669(2) 0.16117(19) 0.28182(13) 0.0397(4) Uani 1 1 d . . . . .
H15 H 0.334893 0.162500 0.228651 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2861(2) 0.21004(18) 0.35523(13) 0.0331(4) Uani 1 1 d . . . . .
H16 H 0.367356 0.244369 0.352086 0.040 Uiso 1 1 calc R U . . .
C17 C 0.17364(18) 0.18761(17) 0.61659(12) 0.0279(3) Uani 1 1 d . . . . .
C18 C 0.2612(2) 0.05235(19) 0.66356(14) 0.0399(4) Uani 1 1 d . . . . .
H18 H 0.342012 0.011697 0.629173 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2311(3) -0.0235(2) 0.76024(16) 0.0544(6) Uani 1 1 d . . . . .
H19 H 0.291901 -0.115215 0.792095 0.065 Uiso 1 1 calc R U . . .
C20 C 0.1123(3) 0.0353(3) 0.80974(15) 0.0564(6) Uani 1 1 d . . . . .
H20 H 0.090676 -0.016677 0.875410 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0249(2) 0.1689(2) 0.76436(15) 0.0484(5) Uani 1 1 d . . . . .
H21 H -0.056382 0.208949 0.798785 0.058 Uiso 1 1 calc R U . . .
C22 C 0.05592(19) 0.2445(2) 0.66860(13) 0.0353(4) Uani 1 1 d . . . . .
H22 H -0.004090 0.336751 0.637899 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4465(4) 0.2896(4) 0.8539(4) 0.0334(9) Uani 0.655(14) 1 d DG U P A 1
C28 C 0.4280(4) 0.1745(4) 0.8480(5) 0.0387(11) Uani 0.655(14) 1 d G U P A 1
H28 H 0.335078 0.179457 0.821470 0.046 Uiso 0.655(14) 1 calc R U P A 1
C27 C 0.5454(5) 0.0521(4) 0.8810(4) 0.0417(10) Uani 0.655(14) 1 d G U P A 1
H27 H 0.532707 -0.026560 0.876992 0.050 Uiso 0.655(14) 1 calc R U P A 1
C26 C 0.6813(3) 0.0448(6) 0.9198(3) 0.0428(13) Uani 0.655(14) 1 d G U P A 1
H26 H 0.761528 -0.038808 0.942362 0.051 Uiso 0.655(14) 1 calc R U P A 1
C25 C 0.6998(3) 0.1599(7) 0.9257(3) 0.0438(13) Uani 0.655(14) 1 d G U P A 1
H25 H 0.792722 0.154961 0.952212 0.053 Uiso 0.655(14) 1 calc R U P A 1
C24 C 0.5824(4) 0.2823(6) 0.8927(3) 0.0386(10) Uani 0.655(14) 1 d G U P A 1
H24 H 0.595094 0.360980 0.896690 0.046 Uiso 0.655(14) 1 calc R U P A 1
C29 C 0.13627(19) 0.42158(17) 0.86395(12) 0.0295(3) Uani 1 1 d . . . . .
C30 C -0.0007(2) 0.48513(19) 0.80747(13) 0.0363(4) Uani 1 1 d . . . . .
H30 H -0.003331 0.537508 0.737455 0.044 Uiso 1 1 calc R U . . .
C31 C -0.1336(2) 0.4719(2) 0.85356(14) 0.0411(4) Uani 1 1 d . . . . .
H31 H -0.227059 0.514759 0.814822 0.049 Uiso 1 1 calc R U . . .
C32 C -0.1306(2) 0.39665(18) 0.95565(14) 0.0372(4) Uani 1 1 d . . . . .
H32 H -0.222046 0.388204 0.986727 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0048(2) 0.33371(19) 1.01264(13) 0.0363(4) Uani 1 1 d . . . . .
H33 H 0.006526 0.282332 1.082801 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1380(2) 0.34595(18) 0.96686(13) 0.0349(4) Uani 1 1 d . . . . .
H34 H 0.231181 0.302468 1.005891 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4127(6) 0.1591(7) 0.8427(8) 0.0272(14) Uani 0.345(14) 1 d G . P A 2
H40 H 0.312832 0.178552 0.818024 0.033 Uiso 0.345(14) 1 calc R U P A 2
C37 C 0.5149(8) 0.0288(6) 0.8683(6) 0.0317(15) Uani 0.345(14) 1 d G . P A 2
H37 H 0.484859 -0.040706 0.861219 0.038 Uiso 0.345(14) 1 calc R U P A 2
C36 C 0.6610(6) 0.0003(7) 0.9044(4) 0.0317(16) Uani 0.345(14) 1 d G . P A 2
H36 H 0.730845 -0.088727 0.921888 0.038 Uiso 0.345(14) 1 calc R U P A 2
C35 C 0.7049(4) 0.1020(10) 0.9147(4) 0.0292(18) Uani 0.345(14) 1 d G . P A 2
H35 H 0.804805 0.082509 0.939364 0.035 Uiso 0.345(14) 1 calc R U P A 2
C38 C 0.6028(7) 0.2322(9) 0.8891(5) 0.0293(15) Uani 0.345(14) 1 d G . P A 2
H38 H 0.632781 0.301768 0.896170 0.035 Uiso 0.345(14) 1 calc R U P A 2
C39 C 0.4566(7) 0.2608(7) 0.8530(8) 0.0289(15) Uani 0.345(14) 1 d DG . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.4857(14) . ?
P1 C7 1.7845(17) . ?
P1 C23 1.713(4) . ?
P1 C29 1.7957(16) . ?
P1 C39 1.972(5) . ?
F1 C3 1.360(2) . ?
O1 C7 1.3776(19) . ?
O1 C8 1.3657(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.433(3) . ?
C1 C4 1.361(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(3) . ?
C3 C6 1.416(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.431(2) . ?
C5 C6 1.438(2) . ?
C5 C7 1.377(2) . ?
C6 C8 1.389(2) . ?
C8 C9 1.434(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.353(2) . ?
C10 C11 1.491(2) . ?
C10 C17 1.490(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.395(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 C22 1.391(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C29 C30 1.390(3) . ?
C29 C34 1.395(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(2) . ?
C34 H34 0.9500 . ?
C40 H40 0.9500 . ?
C40 C37 1.3900 . ?
C40 C39 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?

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
O2 P1 C7 110.43(9) . . ?
O2 P1 C23 111.07(17) . . ?
O2 P1 C29 114.21(8) . . ?
O2 P1 C39 116.3(2) . . ?
C7 P1 C29 107.75(8) . . ?
C7 P1 C39 102.9(3) . . ?
C23 P1 C7 106.3(2) . . ?
C23 P1 C29 106.70(18) . . ?
C29 P1 C39 104.3(3) . . ?
C8 O1 C7 108.84(12) . . ?
C2 C1 H1 118.9 . . ?
C4 C1 H1 118.9 . . ?
C4 C1 C2 122.29(16) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.53(16) . . ?
C3 C2 H2 120.2 . . ?
F1 C3 C6 117.56(14) . . ?
C2 C3 F1 120.80(15) . . ?
C2 C3 C6 121.64(16) . . ?
C1 C4 H4 120.9 . . ?
C1 C4 C5 118.20(16) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 120.19(15) . . ?
C7 C5 C4 134.09(16) . . ?
C7 C5 C6 105.73(14) . . ?
C3 C6 C5 118.11(14) . . ?
C8 C6 C3 134.26(15) . . ?
C8 C6 C5 107.61(14) . . ?
O1 C7 P1 116.97(12) . . ?
C5 C7 P1 132.93(12) . . ?
C5 C7 O1 109.64(13) . . ?
O1 C8 C6 108.18(13) . . ?
O1 C8 C9 121.27(14) . . ?
C6 C8 C9 130.56(14) . . ?
C8 C9 H9 114.8 . . ?
C10 C9 C8 130.44(15) . . ?
C10 C9 H9 114.8 . . ?
C9 C10 C11 118.95(14) . . ?
C9 C10 C17 125.41(14) . . ?
C17 C10 C11 115.63(14) . . ?
C12 C11 C10 120.00(15) . . ?
C16 C11 C10 121.21(15) . . ?
C16 C11 C12 118.76(15) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.72(17) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.82(17) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.14(16) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.10(17) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.46(16) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C10 119.80(15) . . ?
C22 C17 C10 121.61(15) . . ?
C22 C17 C18 118.50(16) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.61(19) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.40(18) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 120.98(19) . . ?
C21 C22 H22 119.5 . . ?
C28 C23 P1 123.2(2) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 P1 116.8(2) . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C30 C29 P1 122.19(13) . . ?
C30 C29 C34 119.33(15) . . ?
C34 C29 P1 118.25(13) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.87(17) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.31(17) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.32(16) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.61(17) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.56(17) . . ?
C33 C34 H34 119.7 . . ?
C37 C40 H40 120.0 . . ?
C37 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C37 H37 120.0 . . ?
C40 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C38 120.0 . . ?
C38 C35 H35 120.0 . . ?
C35 C38 H38 120.0 . . ?
C35 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 P1 118.7(4) . . ?
C38 C39 P1 121.3(4) . . ?
C38 C39 C40 120.0 . . ?

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
P1 C23 C28 C27 178.1(4) . . . . ?
P1 C23 C24 C25 -178.2(4) . . . . ?
P1 C29 C30 C31 -174.87(14) . . . . ?
P1 C29 C34 C33 174.73(13) . . . . ?
F1 C3 C6 C5 178.07(13) . . . . ?
F1 C3 C6 C8 0.1(3) . . . . ?
O1 C8 C9 C10 0.6(3) . . . . ?
O2 P1 C7 O1 175.26(12) . . . . ?
O2 P1 C7 C5 4.1(2) . . . . ?
O2 P1 C23 C28 173.96(17) . . . . ?
O2 P1 C23 C24 -7.9(3) . . . . ?
O2 P1 C29 C30 98.96(16) . . . . ?
O2 P1 C29 C34 -75.45(16) . . . . ?
C1 C2 C3 F1 -179.96(15) . . . . ?
C1 C2 C3 C6 -0.4(3) . . . . ?
C1 C4 C5 C6 -1.4(2) . . . . ?
C1 C4 C5 C7 179.07(18) . . . . ?
C2 C1 C4 C5 -0.6(3) . . . . ?
C2 C3 C6 C5 -1.5(2) . . . . ?
C2 C3 C6 C8 -179.51(17) . . . . ?
C3 C6 C8 O1 177.55(16) . . . . ?
C3 C6 C8 C9 -2.4(3) . . . . ?
C4 C1 C2 C3 1.5(3) . . . . ?
C4 C5 C6 C3 2.4(2) . . . . ?
C4 C5 C6 C8 -179.10(14) . . . . ?
C4 C5 C7 P1 -9.1(3) . . . . ?
C4 C5 C7 O1 179.25(16) . . . . ?
C5 C6 C8 O1 -0.58(17) . . . . ?
C5 C6 C8 C9 179.52(15) . . . . ?
C6 C5 C7 P1 171.28(13) . . . . ?
C6 C5 C7 O1 -0.36(17) . . . . ?
C6 C8 C9 C10 -179.52(16) . . . . ?
C7 P1 C23 C28 -65.9(2) . . . . ?
C7 P1 C23 C24 112.3(3) . . . . ?
C7 P1 C29 C30 -24.12(16) . . . . ?
C7 P1 C29 C34 161.47(13) . . . . ?
C7 O1 C8 C6 0.36(17) . . . . ?
C7 O1 C8 C9 -179.72(14) . . . . ?
C7 C5 C6 C3 -177.91(14) . . . . ?
C7 C5 C6 C8 0.57(17) . . . . ?
C8 O1 C7 P1 -173.13(11) . . . . ?
C8 O1 C7 C5 0.01(17) . . . . ?
C8 C9 C10 C11 -177.07(15) . . . . ?
C8 C9 C10 C17 4.4(3) . . . . ?
C9 C10 C11 C12 -137.77(16) . . . . ?
C9 C10 C11 C16 40.4(2) . . . . ?
C9 C10 C17 C18 -122.28(18) . . . . ?
C9 C10 C17 C22 61.1(2) . . . . ?
C10 C11 C12 C13 177.44(16) . . . . ?
C10 C11 C16 C15 -177.98(16) . . . . ?
C10 C17 C18 C19 -176.78(16) . . . . ?
C10 C17 C22 C21 176.08(16) . . . . ?
C11 C10 C17 C18 59.1(2) . . . . ?
C11 C10 C17 C22 -117.51(17) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C17 C10 C11 C12 40.9(2) . . . . ?
C17 C10 C11 C16 -140.86(16) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C18 C17 C22 C21 -0.6(2) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C17 0.5(3) . . . . ?
C22 C17 C18 C19 -0.1(3) . . . . ?
C23 P1 C7 O1 54.7(2) . . . . ?
C23 P1 C7 C5 -116.5(2) . . . . ?
C23 P1 C29 C30 -137.9(2) . . . . ?
C23 P1 C29 C34 47.7(2) . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C29 P1 C7 O1 -59.38(14) . . . . ?
C29 P1 C7 C5 129.46(17) . . . . ?
C29 P1 C23 C28 48.9(3) . . . . ?
C29 P1 C23 C24 -132.9(2) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C29 C34 C33 0.2(3) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C29 0.2(3) . . . . ?
C34 C29 C30 C31 -0.5(3) . . . . ?
C40 C37 C36 C35 0.0 . . . . ?
C37 C40 C39 P1 178.1(6) . . . . ?
C37 C40 C39 C38 0.0 . . . . ?
C37 C36 C35 C38 0.0 . . . . ?
C36 C35 C38 C39 0.0 . . . . ?
C35 C38 C39 P1 -178.1(6) . . . . ?
C35 C38 C39 C40 0.0 . . . . ?
C39 P1 C7 O1 50.5(3) . . . . ?
C39 P1 C7 C5 -120.7(3) . . . . ?
C39 P1 C29 C30 -133.0(3) . . . . ?
C39 P1 C29 C34 52.6(3) . . . . ?
C39 C40 C37 C36 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.457 0.349 0.082 19 8 ' '
2 0.543 0.651 0.917 19 8 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_0214_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2395373'
loop_
_audit_author_name
_audit_author_address
a
;Baoji University of Arts and Sciences
China
;
_audit_update_record             
;
2024-11-01 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 O2 P'
_chemical_formula_sum            'C34 H25 O2 P'
_chemical_formula_weight         496.51
_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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3029(2)
_cell_length_b                   26.9879(4)
_cell_length_c                   18.4734(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.4030(10)
_cell_angle_gamma                90
_cell_volume                     5104.55(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6208
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.95
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.1193.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.661
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8405
_reflns_number_total             10442
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.051
_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)+(0.1378P)²+0.1146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C55(H55), C54(H54), C51(H51), C35(H35), C39(H39), C68(H68), C58(H58),
 C42(H42), C64(H64), C65(H65), C62(H62), C37(H37), C46(H46), C36(H36), C67(H67),
  C66(H66), C53(H53), C52(H52), C43(H43), C38(H38), C44(H44), C61(H61),
 C59(H59), C60(H60), C45(H45), C21(H21), C17(H17), C8(H8), C20(H20), C12(H12),
 C34(H34), C28(H28), C24(H24), C25(H25), C19(H19), C18(H18), C10(H10), C30(H30),
  C26(H26), C27(H27), C11(H11), C2(H2), C9(H9), C6(H6), C33(H33), C31(H31),
 C32(H32), C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P2 P 0.27465(5) 0.22480(2) 0.15556(3) 0.05281(16) Uani 1 1 d . . . . .
O3 O 0.36898(15) 0.22650(6) 0.10042(9) 0.0591(4) Uani 1 1 d . . . . .
O4 O 0.12015(14) 0.29313(5) 0.21526(8) 0.0556(3) Uani 1 1 d . . . . .
C49 C 0.1290(2) 0.36311(8) 0.15123(12) 0.0563(4) Uani 1 1 d . . . . .
C47 C 0.2004(2) 0.28445(8) 0.16191(12) 0.0544(4) Uani 1 1 d . . . . .
C40 C 0.1441(2) 0.18091(8) 0.13458(12) 0.0542(4) Uani 1 1 d . . . . .
C41 C 0.3480(2) 0.20859(8) 0.24548(12) 0.0561(4) Uani 1 1 d . . . . .
C63 C -0.1535(2) 0.36684(9) 0.35464(12) 0.0581(5) Uani 1 1 d . . . . .
C50 C 0.2078(2) 0.32643(8) 0.12062(12) 0.0555(4) Uani 1 1 d . . . . .
C48 C 0.0759(2) 0.34087(8) 0.20868(12) 0.0560(4) Uani 1 1 d . . . . .
C56 C -0.0789(2) 0.33802(9) 0.30525(12) 0.0575(5) Uani 1 1 d . . . . .
C55 C -0.0098(2) 0.36104(8) 0.25717(12) 0.0577(5) Uani 1 1 d . . . . .
H55 H -0.019459 0.396039 0.255167 0.069 Uiso 1 1 calc R . . . .
C54 C 0.1157(2) 0.41124(8) 0.12028(13) 0.0605(5) Uani 1 1 d . . . . .
H54 H 0.062940 0.435589 0.139913 0.073 Uiso 1 1 calc R . . . .
C51 C 0.2727(2) 0.33839(9) 0.05855(12) 0.0597(5) Uani 1 1 d . . . . .
H51 H 0.324266 0.314450 0.037162 0.072 Uiso 1 1 calc R . . . .
C57 C -0.0856(2) 0.28274(9) 0.30814(13) 0.0583(5) Uani 1 1 d . . . . .
C35 C 0.1640(2) 0.13128(8) 0.15286(13) 0.0599(5) Uani 1 1 d . . . . .
H35 H 0.241863 0.121419 0.181660 0.072 Uiso 1 1 calc R . . . .
C39 C 0.0299(2) 0.19544(9) 0.09248(13) 0.0614(5) Uani 1 1 d . . . . .
H39 H 0.015675 0.229290 0.079899 0.074 Uiso 1 1 calc R . . . .
C68 C -0.1199(2) 0.41565(9) 0.37411(13) 0.0598(5) Uani 1 1 d . . . . .
H68 H -0.047031 0.430678 0.355574 0.072 Uiso 1 1 calc R . . . .
C58 C -0.1390(2) 0.25631(9) 0.24706(14) 0.0640(5) Uani 1 1 d . . . . .
H58 H -0.172016 0.273664 0.204172 0.077 Uiso 1 1 calc R . . . .
C42 C 0.2696(2) 0.19758(9) 0.30021(13) 0.0607(5) Uani 1 1 d . . . . .
H42 H 0.177148 0.198600 0.290195 0.073 Uiso 1 1 calc R . . . .
C64 C -0.2622(2) 0.34595(9) 0.38306(13) 0.0620(5) Uani 1 1 d . . . . .
H64 H -0.287187 0.312868 0.370690 0.074 Uiso 1 1 calc R . . . .
C65 C -0.3331(2) 0.37284(11) 0.42871(14) 0.0667(6) Uani 1 1 d . . . . .
H65 H -0.406665 0.358230 0.447115 0.080 Uiso 1 1 calc R . . . .
C62 C -0.0389(2) 0.25672(10) 0.37103(14) 0.0649(5) Uani 1 1 d . . . . .
H62 H -0.003785 0.274191 0.413392 0.078 Uiso 1 1 calc R . . . .
C37 C -0.0422(2) 0.11074(10) 0.08722(14) 0.0677(6) Uani 1 1 d . . . . .
H37 H -0.105928 0.086634 0.070732 0.081 Uiso 1 1 calc R . . . .
C46 C 0.4838(2) 0.20762(9) 0.26083(14) 0.0637(5) Uani 1 1 d . . . . .
H46 H 0.537517 0.215651 0.223916 0.076 Uiso 1 1 calc R . . . .
C36 C 0.0709(3) 0.09627(9) 0.12929(15) 0.0674(6) Uani 1 1 d . . . . .
H36 H 0.084568 0.062398 0.141930 0.081 Uiso 1 1 calc R . . . .
C67 C -0.1915(2) 0.44252(10) 0.42022(13) 0.0649(5) Uani 1 1 d . . . . .
H67 H -0.167518 0.475669 0.432776 0.078 Uiso 1 1 calc R . . . .
C66 C -0.2975(2) 0.42107(10) 0.44780(14) 0.0674(6) Uani 1 1 d . . . . .
H66 H -0.345740 0.439298 0.479721 0.081 Uiso 1 1 calc R . . . .
C53 C 0.1805(3) 0.42161(9) 0.06163(14) 0.0657(5) Uani 1 1 d . . . . .
H53 H 0.173592 0.453797 0.040740 0.079 Uiso 1 1 calc R . . . .
C52 C 0.2587(2) 0.38506(9) 0.03087(13) 0.0646(5) Uani 1 1 d . . . . .
H52 H 0.302194 0.393627 -0.010098 0.078 Uiso 1 1 calc R . . . .
C43 C 0.3268(3) 0.18517(9) 0.36913(14) 0.0671(5) Uani 1 1 d . . . . .
H43 H 0.273582 0.177721 0.406507 0.081 Uiso 1 1 calc R . . . .
C38 C -0.0633(2) 0.15986(10) 0.06901(14) 0.0670(6) Uani 1 1 d . . . . .
H38 H -0.141551 0.169453 0.040370 0.080 Uiso 1 1 calc R . . . .
C44 C 0.4616(3) 0.18358(10) 0.38378(14) 0.0725(6) Uani 1 1 d . . . . .
H44 H 0.500198 0.174654 0.431085 0.087 Uiso 1 1 calc R . . . .
C61 C -0.0439(3) 0.20513(10) 0.37164(17) 0.0739(6) Uani 1 1 d . . . . .
H61 H -0.010864 0.187566 0.414335 0.089 Uiso 1 1 calc R . . . .
C59 C -0.1446(3) 0.20519(10) 0.24826(17) 0.0729(6) Uani 1 1 d . . . . .
H59 H -0.181449 0.187656 0.206331 0.088 Uiso 1 1 calc R . . . .
C60 C -0.0964(3) 0.17924(10) 0.31066(18) 0.0764(7) Uani 1 1 d . . . . .
H60 H -0.099553 0.144065 0.311362 0.092 Uiso 1 1 calc R . . . .
C45 C 0.5403(3) 0.19488(11) 0.33020(15) 0.0726(6) Uani 1 1 d . . . . .
H45 H 0.632638 0.193938 0.340719 0.087 Uiso 1 1 calc R . . . .
P1 P 0.22622(5) 0.50274(2) 0.30775(3) 0.05752(17) Uani 1 1 d . . . . .
O2 O 0.37921(14) 0.43089(5) 0.25336(9) 0.0572(3) Uani 1 1 d . . . . .
O1 O 0.11092(16) 0.50092(6) 0.34930(11) 0.0668(4) Uani 1 1 d . . . . .
C15 C 0.3624(2) 0.36392(8) 0.32362(12) 0.0551(4) Uani 1 1 d . . . . .
C14 C 0.28215(19) 0.40233(8) 0.34853(12) 0.0555(4) Uani 1 1 d . . . . .
C7 C 0.3564(2) 0.54207(8) 0.34816(12) 0.0563(4) Uani 1 1 d . . . . .
C13 C 0.2941(2) 0.44229(8) 0.30285(13) 0.0572(5) Uani 1 1 d . . . . .
C22 C 0.5828(2) 0.38082(8) 0.17230(12) 0.0561(4) Uani 1 1 d . . . . .
C23 C 0.6502(2) 0.34836(8) 0.12316(12) 0.0561(4) Uani 1 1 d . . . . .
C16 C 0.4207(2) 0.38317(8) 0.26564(12) 0.0557(4) Uani 1 1 d . . . . .
C21 C 0.5082(2) 0.36028(8) 0.22024(12) 0.0559(4) Uani 1 1 d . . . . .
H21 H 0.514669 0.325263 0.224538 0.067 Uiso 1 1 calc R . . . .
C29 C 0.6046(2) 0.43523(8) 0.16719(13) 0.0580(5) Uani 1 1 d . . . . .
C17 C 0.3719(2) 0.31745(8) 0.36028(12) 0.0576(5) Uani 1 1 d . . . . .
H17 H 0.423962 0.291477 0.344267 0.069 Uiso 1 1 calc R . . . .
C1 C 0.1863(2) 0.52575(8) 0.21590(14) 0.0627(5) Uani 1 1 d . . . . .
C8 C 0.3398(2) 0.59310(9) 0.34333(14) 0.0636(5) Uani 1 1 d . . . . .
H8 H 0.264862 0.606438 0.315426 0.076 Uiso 1 1 calc R . . . .
C20 C 0.2126(2) 0.39447(9) 0.41002(12) 0.0599(5) Uani 1 1 d . . . . .
H20 H 0.159634 0.419774 0.427166 0.072 Uiso 1 1 calc R . . . .
C12 C 0.4666(2) 0.52252(9) 0.38892(14) 0.0644(5) Uani 1 1 d . . . . .
H12 H 0.478784 0.487677 0.392424 0.077 Uiso 1 1 calc R . . . .
C34 C 0.6451(2) 0.46286(9) 0.22941(14) 0.0637(5) Uani 1 1 d . . . . .
H34 H 0.657108 0.446998 0.275576 0.076 Uiso 1 1 calc R . . . .
C28 C 0.7668(2) 0.36275(9) 0.09691(13) 0.0625(5) Uani 1 1 d . . . . .
H28 H 0.804726 0.393889 0.110845 0.075 Uiso 1 1 calc R . . . .
C24 C 0.5979(2) 0.30226(9) 0.10132(13) 0.0598(5) Uani 1 1 d . . . . .
H24 H 0.518935 0.291633 0.118452 0.072 Uiso 1 1 calc R . . . .
C25 C 0.6590(2) 0.27172(9) 0.05520(13) 0.0630(5) Uani 1 1 d . . . . .
H25 H 0.621740 0.240472 0.041247 0.076 Uiso 1 1 calc R . . . .
C19 C 0.2245(2) 0.34967(9) 0.44319(13) 0.0622(5) Uani 1 1 d . . . . .
H19 H 0.178277 0.343585 0.484015 0.075 Uiso 1 1 calc R . . . .
C18 C 0.3046(2) 0.31124(9) 0.41856(13) 0.0617(5) Uani 1 1 d . . . . .
H18 H 0.310850 0.280514 0.443811 0.074 Uiso 1 1 calc R . . . .
C10 C 0.5417(2) 0.60512(10) 0.41945(14) 0.0673(6) Uani 1 1 d . . . . .
H10 H 0.605145 0.626681 0.443750 0.081 Uiso 1 1 calc R . . . .
C30 C 0.5878(3) 0.45950(10) 0.10005(15) 0.0680(6) Uani 1 1 d . . . . .
H30 H 0.560996 0.441141 0.057101 0.082 Uiso 1 1 calc R . . . .
C26 C 0.7737(2) 0.28648(10) 0.02941(14) 0.0653(5) Uani 1 1 d . . . . .
H26 H 0.814991 0.265660 -0.002579 0.078 Uiso 1 1 calc R . . . .
C27 C 0.8280(2) 0.33193(10) 0.05058(14) 0.0664(5) Uani 1 1 d . . . . .
H27 H 0.907391 0.342110 0.033420 0.080 Uiso 1 1 calc R . . . .
C11 C 0.5585(2) 0.55447(10) 0.42436(15) 0.0704(6) Uani 1 1 d . . . . .
H11 H 0.633702 0.541317 0.452250 0.084 Uiso 1 1 calc R . . . .
C2 C 0.0547(3) 0.53119(9) 0.19019(16) 0.0703(6) Uani 1 1 d . . . . .
H2 H -0.010765 0.523569 0.220799 0.084 Uiso 1 1 calc R . . . .
C9 C 0.4317(3) 0.62454(9) 0.37890(14) 0.0676(6) Uani 1 1 d . . . . .
H9 H 0.419665 0.659400 0.375626 0.081 Uiso 1 1 calc R . . . .
C6 C 0.2814(3) 0.53728(10) 0.17133(15) 0.0697(6) Uani 1 1 d . . . . .
H6 H 0.371122 0.533319 0.188619 0.084 Uiso 1 1 calc R . . . .
C33 C 0.6679(3) 0.51332(10) 0.22444(18) 0.0755(6) Uani 1 1 d . . . . .
H33 H 0.696031 0.531681 0.267195 0.091 Uiso 1 1 calc R . . . .
C31 C 0.6096(3) 0.50991(11) 0.09520(17) 0.0770(7) Uani 1 1 d . . . . .
H31 H 0.597063 0.525958 0.049182 0.092 Uiso 1 1 calc R . . . .
C32 C 0.6500(3) 0.53716(11) 0.15776(19) 0.0809(7) Uani 1 1 d . . . . .
H32 H 0.665111 0.571782 0.154651 0.097 Uiso 1 1 calc R . . . .
C3 C 0.0200(3) 0.54779(11) 0.11964(18) 0.0805(8) Uani 1 1 d . . . . .
H3 H -0.069692 0.550880 0.101617 0.097 Uiso 1 1 calc R . . . .
C5 C 0.2452(3) 0.55467(11) 0.10129(17) 0.0805(7) Uani 1 1 d . . . . .
H5 H 0.310309 0.563079 0.070828 0.097 Uiso 1 1 calc R . . . .
C4 C 0.1143(3) 0.55978(11) 0.07570(17) 0.0831(8) Uani 1 1 d . . . . .
H4 H 0.089797 0.571597 0.027680 0.100 Uiso 1 1 calc R . . . .


_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
P2 O3 1.4848(16) . ?
P2 C47 1.792(2) . ?
P2 C40 1.801(2) . ?
P2 C41 1.800(2) . ?
O4 C47 1.375(3) . ?
O4 C48 1.368(3) . ?
C49 C50 1.436(3) . ?
C49 C48 1.384(3) . ?
C49 C54 1.420(3) . ?
C47 C50 1.373(3) . ?
C40 C35 1.391(3) . ?
C40 C39 1.393(3) . ?
C41 C42 1.395(3) . ?
C41 C46 1.397(3) . ?
C63 C56 1.478(3) . ?
C63 C68 1.399(3) . ?
C63 C64 1.407(3) . ?
C50 C51 1.427(3) . ?
C48 C55 1.433(3) . ?
C56 C55 1.350(3) . ?
C56 C57 1.495(3) . ?
C55 H55 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.364(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(3) . ?
C57 C58 1.395(3) . ?
C57 C62 1.396(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.392(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.391(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.393(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.383(4) . ?
C37 C38 1.379(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(4) . ?
C36 H36 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.382(4) . ?
C66 H66 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.431(4) . ?
C52 H52 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.385(4) . ?
C38 H38 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.382(4) . ?
C61 H61 0.9500 . ?
C61 C60 1.384(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(4) . ?
C60 H60 0.9500 . ?
C45 H45 0.9500 . ?
P1 O1 1.4852(18) . ?
P1 C7 1.806(2) . ?
P1 C13 1.781(2) . ?
P1 C1 1.811(3) . ?
O2 C13 1.371(3) . ?
O2 C16 1.368(3) . ?
C15 C14 1.434(3) . ?
C15 C16 1.386(3) . ?
C15 C17 1.423(3) . ?
C14 C13 1.383(3) . ?
C14 C20 1.425(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.394(3) . ?
C22 C23 1.488(3) . ?
C22 C21 1.354(3) . ?
C22 C29 1.490(3) . ?
C23 C28 1.400(3) . ?
C23 C24 1.397(3) . ?
C16 C21 1.437(3) . ?
C21 H21 0.9500 . ?
C29 C34 1.394(3) . ?
C29 C30 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.354(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.355(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.394(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.431(4) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C10 C9 1.389(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C11 H11 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.388(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(5) . ?
C32 H32 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.373(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(5) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P2 C47 109.51(10) . . ?
O3 P2 C40 113.76(10) . . ?
O3 P2 C41 113.65(10) . . ?
C47 P2 C40 106.91(10) . . ?
C47 P2 C41 107.23(10) . . ?
C41 P2 C40 105.36(10) . . ?
C48 O4 C47 108.53(17) . . ?
C48 C49 C50 107.0(2) . . ?
C48 C49 C54 132.6(2) . . ?
C54 C49 C50 120.4(2) . . ?
O4 C47 P2 119.67(15) . . ?
C50 C47 P2 130.87(17) . . ?
C50 C47 O4 109.46(18) . . ?
C35 C40 P2 119.66(16) . . ?
C35 C40 C39 119.9(2) . . ?
C39 C40 P2 119.94(17) . . ?
C42 C41 P2 120.23(17) . . ?
C42 C41 C46 119.8(2) . . ?
C46 C41 P2 119.97(19) . . ?
C68 C63 C56 121.6(2) . . ?
C68 C63 C64 117.8(2) . . ?
C64 C63 C56 120.7(2) . . ?
C47 C50 C49 106.3(2) . . ?
C47 C50 C51 133.9(2) . . ?
C51 C50 C49 119.8(2) . . ?
O4 C48 C49 108.68(19) . . ?
O4 C48 C55 121.7(2) . . ?
C49 C48 C55 129.7(2) . . ?
C63 C56 C57 118.3(2) . . ?
C55 C56 C63 120.8(2) . . ?
C55 C56 C57 120.8(2) . . ?
C48 C55 H55 115.0 . . ?
C56 C55 C48 130.0(2) . . ?
C56 C55 H55 115.0 . . ?
C49 C54 H54 120.9 . . ?
C53 C54 C49 118.3(2) . . ?
C53 C54 H54 120.9 . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.1(2) . . ?
C52 C51 H51 120.9 . . ?
C58 C57 C56 119.8(2) . . ?
C58 C57 C62 118.9(2) . . ?
C62 C57 C56 121.2(2) . . ?
C40 C35 H35 119.9 . . ?
C36 C35 C40 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.3(2) . . ?
C38 C39 H39 120.3 . . ?
C63 C68 H68 119.5 . . ?
C67 C68 C63 121.0(2) . . ?
C67 C68 H68 119.5 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.7(2) . . ?
C59 C58 H58 119.6 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.0(2) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.3(2) . . ?
C66 C65 H65 119.8 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 120.0(2) . . ?
C61 C62 H62 120.0 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.6(2) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 119.9(2) . . ?
C45 C46 H46 120.0 . . ?
C35 C36 C37 119.7(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.1(2) . . ?
C66 C67 H67 119.9 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(2) . . ?
C67 C66 H66 120.1 . . ?
C54 C53 H53 119.3 . . ?
C54 C53 C52 121.4(2) . . ?
C52 C53 H53 119.3 . . ?
C51 C52 C53 122.0(2) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 H61 119.7 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.3(3) . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 119.4(3) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(2) . . ?
C44 C45 H45 120.1 . . ?
O1 P1 C7 113.95(10) . . ?
O1 P1 C13 109.69(10) . . ?
O1 P1 C1 112.60(11) . . ?
C7 P1 C1 105.46(11) . . ?
C13 P1 C7 106.37(10) . . ?
C13 P1 C1 108.42(11) . . ?
C16 O2 C13 108.17(17) . . ?
C16 C15 C14 106.97(19) . . ?
C16 C15 C17 133.3(2) . . ?
C17 C15 C14 119.7(2) . . ?
C13 C14 C15 105.9(2) . . ?
C13 C14 C20 133.5(2) . . ?
C20 C14 C15 120.5(2) . . ?
C8 C7 P1 118.39(17) . . ?
C8 C7 C12 119.8(2) . . ?
C12 C7 P1 121.58(18) . . ?
O2 C13 P1 121.56(16) . . ?
O2 C13 C14 109.80(19) . . ?
C14 C13 P1 128.40(18) . . ?
C23 C22 C29 117.21(19) . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 C29 123.1(2) . . ?
C28 C23 C22 121.7(2) . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 C28 117.7(2) . . ?
O2 C16 C15 109.10(19) . . ?
O2 C16 C21 120.83(19) . . ?
C15 C16 C21 130.1(2) . . ?
C22 C21 C16 130.1(2) . . ?
C22 C21 H21 114.9 . . ?
C16 C21 H21 114.9 . . ?
C34 C29 C22 120.6(2) . . ?
C34 C29 C30 118.5(2) . . ?
C30 C29 C22 120.9(2) . . ?
C15 C17 H17 120.9 . . ?
C18 C17 C15 118.3(2) . . ?
C18 C17 H17 120.9 . . ?
C2 C1 P1 117.8(2) . . ?
C6 C1 P1 122.19(18) . . ?
C6 C1 C2 120.0(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C14 C20 H20 121.1 . . ?
C19 C20 C14 117.7(2) . . ?
C19 C20 H20 121.1 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.5(2) . . ?
C33 C34 H34 119.7 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C20 C19 H19 119.0 . . ?
C20 C19 C18 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C17 C18 C19 121.8(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?

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
P2 C47 C50 C49 -179.47(16) . . . . ?
P2 C47 C50 C51 1.2(4) . . . . ?
P2 C40 C35 C36 -172.03(19) . . . . ?
P2 C40 C39 C38 172.00(19) . . . . ?
P2 C41 C42 C43 -179.99(18) . . . . ?
P2 C41 C46 C45 -179.71(19) . . . . ?
O3 P2 C47 O4 -172.90(15) . . . . ?
O3 P2 C47 C50 7.5(2) . . . . ?
O3 P2 C40 C35 83.3(2) . . . . ?
O3 P2 C40 C39 -88.9(2) . . . . ?
O3 P2 C41 C42 -169.50(17) . . . . ?
O3 P2 C41 C46 11.3(2) . . . . ?
O4 C47 C50 C49 0.9(2) . . . . ?
O4 C47 C50 C51 -178.5(2) . . . . ?
O4 C48 C55 C56 -13.3(3) . . . . ?
C49 C50 C51 C52 0.9(3) . . . . ?
C49 C48 C55 C56 167.8(2) . . . . ?
C49 C54 C53 C52 0.9(3) . . . . ?
C47 P2 C40 C35 -155.69(18) . . . . ?
C47 P2 C40 C39 32.2(2) . . . . ?
C47 P2 C41 C42 69.3(2) . . . . ?
C47 P2 C41 C46 -109.86(19) . . . . ?
C47 O4 C48 C49 -0.6(2) . . . . ?
C47 O4 C48 C55 -179.69(19) . . . . ?
C47 C50 C51 C52 -179.8(2) . . . . ?
C40 P2 C47 O4 63.43(18) . . . . ?
C40 P2 C47 C50 -116.2(2) . . . . ?
C40 P2 C41 C42 -44.3(2) . . . . ?
C40 P2 C41 C46 136.51(19) . . . . ?
C40 C35 C36 C37 0.2(4) . . . . ?
C40 C39 C38 C37 -0.1(4) . . . . ?
C41 P2 C47 O4 -49.16(18) . . . . ?
C41 P2 C47 C50 131.2(2) . . . . ?
C41 P2 C40 C35 -41.8(2) . . . . ?
C41 P2 C40 C39 146.02(19) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C41 C46 C45 C44 -0.5(4) . . . . ?
C63 C56 C55 C48 174.9(2) . . . . ?
C63 C56 C57 C58 117.0(2) . . . . ?
C63 C56 C57 C62 -63.1(3) . . . . ?
C63 C68 C67 C66 0.2(3) . . . . ?
C63 C64 C65 C66 -0.5(4) . . . . ?
C50 C49 C48 O4 1.1(2) . . . . ?
C50 C49 C48 C55 -179.9(2) . . . . ?
C50 C49 C54 C53 -0.7(3) . . . . ?
C50 C51 C52 C53 -0.7(3) . . . . ?
C48 O4 C47 P2 -179.91(14) . . . . ?
C48 O4 C47 C50 -0.2(2) . . . . ?
C48 C49 C50 C47 -1.2(2) . . . . ?
C48 C49 C50 C51 178.25(19) . . . . ?
C48 C49 C54 C53 -178.7(2) . . . . ?
C56 C63 C68 C67 179.5(2) . . . . ?
C56 C63 C64 C65 -179.4(2) . . . . ?
C56 C57 C58 C59 179.2(2) . . . . ?
C56 C57 C62 C61 -178.6(2) . . . . ?
C55 C56 C57 C58 -61.0(3) . . . . ?
C55 C56 C57 C62 118.9(2) . . . . ?
C54 C49 C50 C47 -179.67(19) . . . . ?
C54 C49 C50 C51 -0.2(3) . . . . ?
C54 C49 C48 O4 179.3(2) . . . . ?
C54 C49 C48 C55 -1.7(4) . . . . ?
C54 C53 C52 C51 -0.2(4) . . . . ?
C57 C56 C55 C48 -7.2(3) . . . . ?
C57 C58 C59 C60 -0.1(4) . . . . ?
C57 C62 C61 C60 -0.9(4) . . . . ?
C35 C40 C39 C38 -0.1(4) . . . . ?
C39 C40 C35 C36 0.1(4) . . . . ?
C68 C63 C56 C55 -24.4(3) . . . . ?
C68 C63 C56 C57 157.6(2) . . . . ?
C68 C63 C64 C65 0.0(3) . . . . ?
C68 C67 C66 C65 -0.7(4) . . . . ?
C58 C57 C62 C61 1.3(3) . . . . ?
C58 C59 C60 C61 0.5(4) . . . . ?
C42 C41 C46 C45 1.1(4) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
C64 C63 C56 C55 154.9(2) . . . . ?
C64 C63 C56 C57 -23.1(3) . . . . ?
C64 C63 C68 C67 0.2(3) . . . . ?
C64 C65 C66 C67 0.9(4) . . . . ?
C62 C57 C58 C59 -0.7(3) . . . . ?
C62 C61 C60 C59 0.0(4) . . . . ?
C46 C41 C42 C43 -0.8(3) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
C38 C37 C36 C35 -0.4(4) . . . . ?
P1 C7 C8 C9 174.3(2) . . . . ?
P1 C7 C12 C11 -174.2(2) . . . . ?
P1 C1 C2 C3 -178.8(2) . . . . ?
P1 C1 C6 C5 179.8(2) . . . . ?
O2 C16 C21 C22 15.0(3) . . . . ?
O1 P1 C7 C8 -73.6(2) . . . . ?
O1 P1 C7 C12 100.8(2) . . . . ?
O1 P1 C13 O2 163.47(16) . . . . ?
O1 P1 C13 C14 -22.7(2) . . . . ?
O1 P1 C1 C2 -10.3(2) . . . . ?
O1 P1 C1 C6 170.4(2) . . . . ?
C15 C14 C13 P1 -176.14(16) . . . . ?
C15 C14 C13 O2 -1.7(2) . . . . ?
C15 C14 C20 C19 -0.5(3) . . . . ?
C15 C16 C21 C22 -167.0(2) . . . . ?
C15 C17 C18 C19 0.7(3) . . . . ?
C14 C15 C16 O2 -0.7(2) . . . . ?
C14 C15 C16 C21 -178.8(2) . . . . ?
C14 C15 C17 C18 -0.6(3) . . . . ?
C14 C20 C19 C18 0.6(3) . . . . ?
C7 P1 C13 O2 -72.86(19) . . . . ?
C7 P1 C13 C14 101.0(2) . . . . ?
C7 P1 C1 C2 -135.15(19) . . . . ?
C7 P1 C1 C6 45.6(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C7 C12 C11 C10 -0.1(4) . . . . ?
C13 P1 C7 C8 165.42(19) . . . . ?
C13 P1 C7 C12 -20.2(2) . . . . ?
C13 P1 C1 C2 111.3(2) . . . . ?
C13 P1 C1 C6 -68.0(2) . . . . ?
C13 O2 C16 C15 -0.4(2) . . . . ?
C13 O2 C16 C21 178.00(18) . . . . ?
C13 C14 C20 C19 -179.2(2) . . . . ?
C22 C23 C28 C27 -179.6(2) . . . . ?
C22 C23 C24 C25 179.6(2) . . . . ?
C22 C29 C34 C33 178.7(2) . . . . ?
C22 C29 C30 C31 -179.2(2) . . . . ?
C23 C22 C21 C16 -170.6(2) . . . . ?
C23 C22 C29 C34 -127.7(2) . . . . ?
C23 C22 C29 C30 51.0(3) . . . . ?
C23 C28 C27 C26 0.3(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C16 O2 C13 P1 176.20(15) . . . . ?
C16 O2 C13 C14 1.3(2) . . . . ?
C16 C15 C14 C13 1.4(2) . . . . ?
C16 C15 C14 C20 -177.61(19) . . . . ?
C16 C15 C17 C18 176.9(2) . . . . ?
C21 C22 C23 C28 -151.8(2) . . . . ?
C21 C22 C23 C24 28.6(3) . . . . ?
C21 C22 C29 C34 50.6(3) . . . . ?
C21 C22 C29 C30 -130.7(2) . . . . ?
C29 C22 C23 C28 26.6(3) . . . . ?
C29 C22 C23 C24 -153.1(2) . . . . ?
C29 C22 C21 C16 11.1(4) . . . . ?
C29 C34 C33 C32 0.5(4) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C17 C15 C14 C13 179.54(19) . . . . ?
C17 C15 C14 C20 0.5(3) . . . . ?
C17 C15 C16 O2 -178.4(2) . . . . ?
C17 C15 C16 C21 3.4(4) . . . . ?
C1 P1 C7 C8 50.4(2) . . . . ?
C1 P1 C7 C12 -135.2(2) . . . . ?
C1 P1 C13 O2 40.1(2) . . . . ?
C1 P1 C13 C14 -146.0(2) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C1 C6 C5 C4 -0.9(4) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C20 C14 C13 P1 2.7(4) . . . . ?
C20 C14 C13 O2 177.2(2) . . . . ?
C20 C19 C18 C17 -0.7(4) . . . . ?
C12 C7 C8 C9 -0.2(4) . . . . ?
C34 C29 C30 C31 -0.5(4) . . . . ?
C34 C33 C32 C31 -0.5(4) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
C30 C29 C34 C33 0.0(4) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C11 C10 C9 C8 -0.3(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C6 C5 C4 C3 0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
