# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_wyk_3a_170k
_database_code_depnum_ccdc_archive 'CCDC 2541536'
loop_
_audit_author_name
_audit_author_address
'Maozhong Miao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2026-03-27 deposited with the CCDC.	2026-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H37 O5 P'
_chemical_formula_sum            'C29 H37 O5 P'
_chemical_formula_weight         496.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.50930(10)
_cell_length_b                   17.3102(3)
_cell_length_c                   8.9737(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.984(2)
_cell_angle_gamma                90
_cell_volume                     1320.01(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6268
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.2730
_cell_measurement_theta_min      4.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.15
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8902
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.404
_diffrn_reflns_theta_min         4.935
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00  49.00   1.00    1.00    --  -40.40   0.00-120.00  179
  2  ω   -122.00   6.00   1.00    1.00    --  -40.40 -19.00-180.00  128
  3  ω      1.00  82.00   1.00    1.00    --   40.40 -99.00  30.00   81
  4  ω     23.00  98.00   1.00    1.00    --   40.40-125.00 120.00   75
  5  ω     23.00  98.00   1.00    1.00    --   40.40-125.00-120.00   75
  6  ω     24.00 169.00   1.00    1.12    --  107.48 -15.00 -30.00  145
  7  ω     33.00 138.00   1.00    1.12    --  107.48 -61.00 150.00  105
  8  ω     23.00 109.00   1.00    1.12    --  107.48 -94.00 120.00   86
  9  ω     29.00 115.00   1.00    1.12    --  107.48-111.00  30.00   86
 10  ω     23.00 109.00   1.00    1.12    --  107.48 -94.00-180.00   86
 11  ω     24.00 169.00   1.00    1.12    --  107.48 -15.00  90.00  145
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0726724000
_diffrn_orient_matrix_UB_12      0.0813663000
_diffrn_orient_matrix_UB_13      -0.0071640000
_diffrn_orient_matrix_UB_21      -0.0687010000
_diffrn_orient_matrix_UB_22      0.0091152000
_diffrn_orient_matrix_UB_23      -0.1612452000
_diffrn_orient_matrix_UB_31      -0.1512036000
_diffrn_orient_matrix_UB_32      0.0348585000
_diffrn_orient_matrix_UB_33      0.0592319000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.885
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                4629
_reflns_number_total             4815
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+0.0895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00S(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00C), C00K(H00D,H00E), C00L(H00F,H00G), C00Q(H00N,H00Q), C00R(H00R,
 H00S), C00V(H00W,H00X)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00H(H00H), C00I(H00I), C00P(H00P), C00T(H00U), C00U(H00V)
2.d Idealised Me refined as rotating group:
 C00N(H00J,H00K,H00L), C00W(H00Y,H,HA), C00X(H00Z,HB,HC), C00Y(H00,HD,HE),
 C00Z(H1,HF,HG)
2.e Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_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
P001 P 0.60536(7) 0.53886(4) 0.67170(8) 0.02021(18) Uani 1 1 d . . . . .
O002 O 0.3512(2) 0.42596(13) 0.5354(2) 0.0243(5) Uani 1 1 d . . . . .
O003 O 0.6801(2) 0.58634(14) 0.7971(2) 0.0273(5) Uani 1 1 d . . . . .
O004 O 0.3638(3) 0.37011(13) 0.3239(2) 0.0299(5) Uani 1 1 d . . . . .
O005 O 0.7246(3) 0.45943(17) 0.9526(3) 0.0399(6) Uani 1 1 d . . . . .
H005 H 0.705060 0.504495 0.930402 0.060 Uiso 1 1 calc R U . . .
O006 O 0.1486(3) 0.44226(19) 0.3640(3) 0.0509(8) Uani 1 1 d . . . . .
C10 C 0.3957(3) 0.53169(19) 0.7014(3) 0.0212(6) Uani 1 1 d . . . . .
C008 C 0.2902(3) 0.47846(18) 0.6357(3) 0.0225(6) Uani 1 1 d . . . . .
C009 C 0.2722(4) 0.4152(2) 0.4009(4) 0.0287(7) Uani 1 1 d . . . . .
C00A C 0.6304(3) 0.58792(19) 0.4935(3) 0.0231(6) Uani 1 1 d . . . . .
C00B C 0.3405(3) 0.58339(19) 0.8059(3) 0.0244(6) Uani 1 1 d . . . . .
H00B H 0.410277 0.618573 0.851420 0.029 Uiso 1 1 calc R U . . .
C00C C 0.6923(3) 0.44295(19) 0.6840(4) 0.0247(6) Uani 1 1 d . . . . .
C00D C 0.5419(4) 0.55208(18) 0.3554(3) 0.0267(7) Uani 1 1 d . . . . .
H00A H 0.579303 0.499895 0.339954 0.032 Uiso 1 1 calc R U . . .
H00C H 0.430168 0.549713 0.371372 0.032 Uiso 1 1 calc R U . . .
C00E C 0.7407(4) 0.4176(2) 0.8265(4) 0.0305(7) Uani 1 1 d . . . . .
C00F C 0.3218(5) 0.3534(2) 0.1638(4) 0.0377(8) Uani 1 1 d . . . . .
C00G C 0.7936(4) 0.3248(2) 0.5771(4) 0.0346(8) Uani 1 1 d . . . . .
C00H C 0.8370(4) 0.3003(2) 0.7206(5) 0.0384(8) Uani 1 1 d . . . . .
H00H H 0.884380 0.252189 0.733954 0.046 Uiso 1 1 calc R U . . .
C00I C 0.7193(3) 0.39651(19) 0.5612(4) 0.0281(7) Uani 1 1 d . . . . .
H00I H 0.687066 0.413662 0.466264 0.034 Uiso 1 1 calc R U . . .
C00J C 0.1845(4) 0.5838(2) 0.8438(4) 0.0290(7) Uani 1 1 d . . . . .
C00K C 0.5653(4) 0.67040(19) 0.5150(4) 0.0297(7) Uani 1 1 d . . . . .
H00D H 0.453974 0.667706 0.532579 0.036 Uiso 1 1 calc R U . . .
H00E H 0.618725 0.694136 0.601470 0.036 Uiso 1 1 calc R U . . .
C00L C 0.7664(4) 0.7247(2) 0.3513(5) 0.0395(9) Uani 1 1 d . . . . .
H00F H 0.783181 0.756154 0.264058 0.047 Uiso 1 1 calc R U . . .
H00G H 0.820904 0.748802 0.436809 0.047 Uiso 1 1 calc R U . . .
C00M C 0.5899(4) 0.7197(2) 0.3767(4) 0.0374(8) Uani 1 1 d . . . . .
H00M H 0.547752 0.771690 0.391492 0.045 Uiso 1 1 calc R U . . .
C00N C 0.8245(5) 0.2767(3) 0.4430(5) 0.0474(10) Uani 1 1 d . . . . .
H00J H 0.921594 0.292654 0.402630 0.071 Uiso 1 1 calc R U . . .
H00K H 0.739978 0.283190 0.369022 0.071 Uiso 1 1 calc R U . . .
H00L H 0.831803 0.223279 0.471545 0.071 Uiso 1 1 calc R U . . .
C00O C 0.8319(4) 0.6433(2) 0.3285(4) 0.0369(8) Uani 1 1 d . . . . .
H00O H 0.944581 0.646739 0.311912 0.044 Uiso 1 1 calc R U . . .
C00P C 0.0843(3) 0.5293(2) 0.7773(3) 0.0319(7) Uani 1 1 d . . . . .
H00P H -0.020427 0.528305 0.802183 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.8078(3) 0.5939(2) 0.4671(4) 0.0277(7) Uani 1 1 d . . . . .
H00N H 0.862637 0.617062 0.553386 0.033 Uiso 1 1 calc R U . . .
H00Q H 0.850917 0.542662 0.453029 0.033 Uiso 1 1 calc R U . . .
C00R C 0.7471(5) 0.6057(2) 0.1931(4) 0.0418(9) Uani 1 1 d . . . . .
H00R H 0.788102 0.554044 0.179084 0.050 Uiso 1 1 calc R U . . .
H00S H 0.765020 0.635633 0.104229 0.050 Uiso 1 1 calc R U . . .
C00S C 0.5702(4) 0.6016(2) 0.2174(4) 0.0372(8) Uani 1 1 d . . . . .
H00T H 0.515721 0.578308 0.129548 0.045 Uiso 1 1 calc R U . . .
C00T C 0.8118(4) 0.3452(2) 0.8440(4) 0.0381(8) Uani 1 1 d . . . . .
H00U H 0.842155 0.327333 0.938839 0.046 Uiso 1 1 calc R U . . .
C00U C 0.1353(4) 0.4764(2) 0.6751(3) 0.0293(7) Uani 1 1 d . . . . .
H00V H 0.066248 0.439763 0.633306 0.035 Uiso 1 1 calc R U . . .
C00V C 0.5048(5) 0.6823(2) 0.2415(4) 0.0428(9) Uani 1 1 d . . . . .
H00W H 0.393117 0.679071 0.257244 0.051 Uiso 1 1 calc R U . . .
H00X H 0.518712 0.713618 0.153585 0.051 Uiso 1 1 calc R U . . .
C00W C 0.3007(7) 0.4273(3) 0.0766(4) 0.0593(13) Uani 1 1 d . . . . .
H00Y H 0.214804 0.456195 0.113896 0.089 Uiso 1 1 calc R U . . .
H H 0.278560 0.415485 -0.026855 0.089 Uiso 1 1 calc R U . . .
HA H 0.395392 0.457453 0.087193 0.089 Uiso 1 1 calc R U . . .
C00X C 0.1273(4) 0.6397(3) 0.9577(5) 0.0479(10) Uani 1 1 d . . . . .
H00Z H 0.113481 0.612944 1.049853 0.072 Uiso 1 1 calc R U . . .
HB H 0.028676 0.661478 0.921955 0.072 Uiso 1 1 calc R U . . .
HC H 0.203259 0.680211 0.973946 0.072 Uiso 1 1 calc R U . . .
C00Y C 0.4679(6) 0.3118(3) 0.1187(5) 0.0618(13) Uani 1 1 d . . . . .
H00 H 0.558422 0.343756 0.140560 0.093 Uiso 1 1 calc R U . . .
HD H 0.459148 0.301003 0.013677 0.093 Uiso 1 1 calc R U . . .
HE H 0.479006 0.264241 0.173203 0.093 Uiso 1 1 calc R U . . .
C00Z C 0.1804(6) 0.3010(3) 0.1520(5) 0.0575(13) Uani 1 1 d . . . . .
H1 H 0.198684 0.256938 0.215444 0.086 Uiso 1 1 calc R U . . .
HF H 0.162952 0.284206 0.050563 0.086 Uiso 1 1 calc R U . . .
HG H 0.089570 0.328550 0.182488 0.086 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
P001 O003 1.507(2) . ?
P001 C10 1.822(3) . ?
P001 C00A 1.833(3) . ?
P001 C00C 1.819(3) . ?
O002 C008 1.398(4) . ?
O002 C009 1.364(4) . ?
O004 C009 1.322(4) . ?
O004 C00F 1.490(4) . ?
O005 H005 0.8200 . ?
O005 C00E 1.356(4) . ?
O006 C009 1.183(4) . ?
C10 C008 1.395(4) . ?
C10 C00B 1.395(4) . ?
C008 C00U 1.383(4) . ?
C00A C00D 1.546(4) . ?
C00A C00K 1.547(5) . ?
C00A C00Q 1.544(4) . ?
C00B H00B 0.9300 . ?
C00B C00J 1.387(4) . ?
C00C C00E 1.394(5) . ?
C00C C00I 1.392(5) . ?
C00D H00A 0.9700 . ?
C00D H00C 0.9700 . ?
C00D C00S 1.536(4) . ?
C00E C00T 1.396(5) . ?
C00F C00W 1.505(6) . ?
C00F C00Y 1.510(6) . ?
C00F C00Z 1.506(6) . ?
C00G C00H 1.388(5) . ?
C00G C00I 1.396(5) . ?
C00G C00N 1.498(5) . ?
C00H H00H 0.9300 . ?
C00H C00T 1.379(6) . ?
C00I H00I 0.9300 . ?
C00J C00P 1.386(5) . ?
C00J C00X 1.507(5) . ?
C00K H00D 0.9700 . ?
C00K H00E 0.9700 . ?
C00K C00M 1.529(5) . ?
C00L H00F 0.9700 . ?
C00L H00G 0.9700 . ?
C00L C00M 1.533(5) . ?
C00L C00O 1.533(6) . ?
C00M H00M 0.9800 . ?
C00M C00V 1.525(6) . ?
C00N H00J 0.9600 . ?
C00N H00K 0.9600 . ?
C00N H00L 0.9600 . ?
C00O H00O 0.9800 . ?
C00O C00Q 1.532(5) . ?
C00O C00R 1.527(5) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.382(5) . ?
C00Q H00N 0.9700 . ?
C00Q H00Q 0.9700 . ?
C00R H00R 0.9700 . ?
C00R H00S 0.9700 . ?
C00R C00S 1.534(5) . ?
C00S H00T 0.9800 . ?
C00S C00V 1.522(6) . ?
C00T H00U 0.9300 . ?
C00U H00V 0.9300 . ?
C00V H00W 0.9700 . ?
C00V H00X 0.9700 . ?
C00W H00Y 0.9600 . ?
C00W H 0.9600 . ?
C00W HA 0.9600 . ?
C00X H00Z 0.9600 . ?
C00X HB 0.9600 . ?
C00X HC 0.9600 . ?
C00Y H00 0.9600 . ?
C00Y HD 0.9600 . ?
C00Y HE 0.9600 . ?
C00Z H1 0.9600 . ?
C00Z HF 0.9600 . ?
C00Z HG 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 P001 C10 107.86(12) . . ?
O003 P001 C00A 109.56(14) . . ?
O003 P001 C00C 107.34(14) . . ?
C10 P001 C00A 108.56(12) . . ?
C00C P001 C10 109.11(14) . . ?
C00C P001 C00A 114.23(14) . . ?
C009 O002 C008 118.5(2) . . ?
C009 O004 C00F 120.0(3) . . ?
C00E O005 H005 109.5 . . ?
C008 C10 P001 126.6(2) . . ?
C00B C10 P001 114.9(2) . . ?
C00B C10 C008 118.4(2) . . ?
C10 C008 O002 116.7(2) . . ?
C00U C008 O002 122.6(3) . . ?
C00U C008 C10 120.7(3) . . ?
O004 C009 O002 105.5(3) . . ?
O006 C009 O002 125.7(3) . . ?
O006 C009 O004 128.9(3) . . ?
C00D C00A P001 116.1(2) . . ?
C00D C00A C00K 107.9(2) . . ?
C00K C00A P001 105.1(2) . . ?
C00Q C00A P001 108.9(2) . . ?
C00Q C00A C00D 110.0(2) . . ?
C00Q C00A C00K 108.5(3) . . ?
C10 C00B H00B 119.1 . . ?
C00J C00B C10 121.8(3) . . ?
C00J C00B H00B 119.1 . . ?
C00E C00C P001 116.3(3) . . ?
C00I C00C P001 124.2(2) . . ?
C00I C00C C00E 119.4(3) . . ?
C00A C00D H00A 109.8 . . ?
C00A C00D H00C 109.8 . . ?
H00A C00D H00C 108.2 . . ?
C00S C00D C00A 109.4(2) . . ?
C00S C00D H00A 109.8 . . ?
C00S C00D H00C 109.8 . . ?
O005 C00E C00C 124.0(3) . . ?
O005 C00E C00T 116.6(3) . . ?
C00C C00E C00T 119.4(3) . . ?
O004 C00F C00W 110.7(3) . . ?
O004 C00F C00Y 101.0(3) . . ?
O004 C00F C00Z 109.6(3) . . ?
C00W C00F C00Y 110.1(4) . . ?
C00W C00F C00Z 113.7(4) . . ?
C00Z C00F C00Y 111.1(4) . . ?
C00H C00G C00I 117.7(3) . . ?
C00H C00G C00N 121.7(3) . . ?
C00I C00G C00N 120.7(3) . . ?
C00G C00H H00H 119.1 . . ?
C00T C00H C00G 121.8(3) . . ?
C00T C00H H00H 119.1 . . ?
C00C C00I C00G 121.6(3) . . ?
C00C C00I H00I 119.2 . . ?
C00G C00I H00I 119.2 . . ?
C00B C00J C00X 121.1(3) . . ?
C00P C00J C00B 117.8(3) . . ?
C00P C00J C00X 121.0(3) . . ?
C00A C00K H00D 109.6 . . ?
C00A C00K H00E 109.6 . . ?
H00D C00K H00E 108.1 . . ?
C00M C00K C00A 110.5(3) . . ?
C00M C00K H00D 109.6 . . ?
C00M C00K H00E 109.6 . . ?
H00F C00L H00G 108.2 . . ?
C00M C00L H00F 109.8 . . ?
C00M C00L H00G 109.8 . . ?
C00O C00L H00F 109.8 . . ?
C00O C00L H00G 109.8 . . ?
C00O C00L C00M 109.5(3) . . ?
C00K C00M C00L 109.2(3) . . ?
C00K C00M H00M 109.7 . . ?
C00L C00M H00M 109.7 . . ?
C00V C00M C00K 109.2(3) . . ?
C00V C00M C00L 109.5(3) . . ?
C00V C00M H00M 109.7 . . ?
C00G C00N H00J 109.5 . . ?
C00G C00N H00K 109.5 . . ?
C00G C00N H00L 109.5 . . ?
H00J C00N H00K 109.5 . . ?
H00J C00N H00L 109.5 . . ?
H00K C00N H00L 109.5 . . ?
C00L C00O H00O 109.3 . . ?
C00Q C00O C00L 109.9(3) . . ?
C00Q C00O H00O 109.3 . . ?
C00R C00O C00L 109.8(3) . . ?
C00R C00O H00O 109.3 . . ?
C00R C00O C00Q 109.3(3) . . ?
C00J C00P H00P 119.0 . . ?
C00U C00P C00J 121.9(3) . . ?
C00U C00P H00P 119.0 . . ?
C00A C00Q H00N 109.8 . . ?
C00A C00Q H00Q 109.8 . . ?
C00O C00Q C00A 109.6(3) . . ?
C00O C00Q H00N 109.8 . . ?
C00O C00Q H00Q 109.8 . . ?
H00N C00Q H00Q 108.2 . . ?
C00O C00R H00R 109.8 . . ?
C00O C00R H00S 109.8 . . ?
C00O C00R C00S 109.5(3) . . ?
H00R C00R H00S 108.2 . . ?
C00S C00R H00R 109.8 . . ?
C00S C00R H00S 109.8 . . ?
C00D C00S H00T 109.3 . . ?
C00R C00S C00D 109.6(3) . . ?
C00R C00S H00T 109.3 . . ?
C00V C00S C00D 108.9(3) . . ?
C00V C00S C00R 110.3(3) . . ?
C00V C00S H00T 109.3 . . ?
C00E C00T H00U 120.0 . . ?
C00H C00T C00E 120.1(3) . . ?
C00H C00T H00U 120.0 . . ?
C008 C00U H00V 120.4 . . ?
C00P C00U C008 119.3(3) . . ?
C00P C00U H00V 120.4 . . ?
C00M C00V H00W 109.7 . . ?
C00M C00V H00X 109.7 . . ?
C00S C00V C00M 110.0(3) . . ?
C00S C00V H00W 109.7 . . ?
C00S C00V H00X 109.7 . . ?
H00W C00V H00X 108.2 . . ?
C00F C00W H00Y 109.5 . . ?
C00F C00W H 109.5 . . ?
C00F C00W HA 109.5 . . ?
H00Y C00W H 109.5 . . ?
H00Y C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
C00J C00X H00Z 109.5 . . ?
C00J C00X HB 109.5 . . ?
C00J C00X HC 109.5 . . ?
H00Z C00X HB 109.5 . . ?
H00Z C00X HC 109.5 . . ?
HB C00X HC 109.5 . . ?
C00F C00Y H00 109.5 . . ?
C00F C00Y HD 109.5 . . ?
C00F C00Y HE 109.5 . . ?
H00 C00Y HD 109.5 . . ?
H00 C00Y HE 109.5 . . ?
HD C00Y HE 109.5 . . ?
C00F C00Z H1 109.5 . . ?
C00F C00Z HF 109.5 . . ?
C00F C00Z HG 109.5 . . ?
H1 C00Z HF 109.5 . . ?
H1 C00Z HG 109.5 . . ?
HF C00Z HG 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 C10 C008 O002 -0.9(4) . . . . ?
P001 C10 C008 C00U 176.0(2) . . . . ?
P001 C10 C00B C00J -178.3(3) . . . . ?
P001 C00A C00D C00S 177.8(2) . . . . ?
P001 C00A C00K C00M 176.1(2) . . . . ?
P001 C00A C00Q C00O -173.1(2) . . . . ?
P001 C00C C00E O005 0.9(4) . . . . ?
P001 C00C C00E C00T -178.6(2) . . . . ?
P001 C00C C00I C00G 176.8(2) . . . . ?
O002 C008 C00U C00P 178.7(3) . . . . ?
O003 P001 C10 C008 -162.8(3) . . . . ?
O003 P001 C10 C00B 14.2(3) . . . . ?
O003 P001 C00A C00D -172.4(2) . . . . ?
O003 P001 C00A C00K -53.3(2) . . . . ?
O003 P001 C00A C00Q 62.7(2) . . . . ?
O003 P001 C00C C00E 30.4(3) . . . . ?
O003 P001 C00C C00I -146.4(2) . . . . ?
O005 C00E C00T C00H -177.9(3) . . . . ?
C10 P001 C00A C00D -54.9(3) . . . . ?
C10 P001 C00A C00K 64.2(2) . . . . ?
C10 P001 C00A C00Q -179.7(2) . . . . ?
C10 P001 C00C C00E -86.2(2) . . . . ?
C10 P001 C00C C00I 97.0(3) . . . . ?
C10 C008 C00U C00P 2.0(5) . . . . ?
C10 C00B C00J C00P 1.8(5) . . . . ?
C10 C00B C00J C00X 179.6(3) . . . . ?
C008 O002 C009 O004 173.2(2) . . . . ?
C008 O002 C009 O006 -5.9(5) . . . . ?
C008 C10 C00B C00J -1.0(5) . . . . ?
C009 O002 C008 C10 -132.2(3) . . . . ?
C009 O002 C008 C00U 51.0(4) . . . . ?
C009 O004 C00F C00W 55.2(4) . . . . ?
C009 O004 C00F C00Y 171.7(3) . . . . ?
C009 O004 C00F C00Z -71.0(4) . . . . ?
C00A P001 C10 C008 78.5(3) . . . . ?
C00A P001 C10 C00B -104.4(2) . . . . ?
C00A P001 C00C C00E 152.1(2) . . . . ?
C00A P001 C00C C00I -24.7(3) . . . . ?
C00A C00D C00S C00R 59.1(4) . . . . ?
C00A C00D C00S C00V -61.7(3) . . . . ?
C00A C00K C00M C00L -60.1(4) . . . . ?
C00A C00K C00M C00V 59.5(4) . . . . ?
C00B C10 C008 O002 -177.9(2) . . . . ?
C00B C10 C008 C00U -1.0(4) . . . . ?
C00B C00J C00P C00U -0.7(5) . . . . ?
C00C P001 C10 C008 -46.5(3) . . . . ?
C00C P001 C10 C00B 130.5(2) . . . . ?
C00C P001 C00A C00D 67.1(2) . . . . ?
C00C P001 C00A C00K -173.76(19) . . . . ?
C00C P001 C00A C00Q -57.7(3) . . . . ?
C00C C00E C00T C00H 1.5(5) . . . . ?
C00D C00A C00K C00M -59.5(3) . . . . ?
C00D C00A C00Q C00O 58.6(3) . . . . ?
C00D C00S C00V C00M 61.3(4) . . . . ?
C00E C00C C00I C00G 0.1(4) . . . . ?
C00F O004 C009 O002 -173.2(3) . . . . ?
C00F O004 C009 O006 5.9(5) . . . . ?
C00G C00H C00T C00E 0.0(5) . . . . ?
C00H C00G C00I C00C 1.4(4) . . . . ?
C00I C00C C00E O005 177.8(3) . . . . ?
C00I C00C C00E C00T -1.6(4) . . . . ?
C00I C00G C00H C00T -1.5(5) . . . . ?
C00J C00P C00U C008 -1.1(5) . . . . ?
C00K C00A C00D C00S 60.3(3) . . . . ?
C00K C00A C00Q C00O -59.2(3) . . . . ?
C00K C00M C00V C00S -60.1(4) . . . . ?
C00L C00M C00V C00S 59.4(4) . . . . ?
C00L C00O C00Q C00A 60.3(4) . . . . ?
C00L C00O C00R C00S -59.1(4) . . . . ?
C00M C00L C00O C00Q -60.3(4) . . . . ?
C00M C00L C00O C00R 59.9(4) . . . . ?
C00N C00G C00H C00T 178.6(3) . . . . ?
C00N C00G C00I C00C -178.6(3) . . . . ?
C00O C00L C00M C00K 59.7(4) . . . . ?
C00O C00L C00M C00V -59.8(4) . . . . ?
C00O C00R C00S C00D -61.2(4) . . . . ?
C00O C00R C00S C00V 58.7(4) . . . . ?
C00Q C00A C00D C00S -57.9(3) . . . . ?
C00Q C00A C00K C00M 59.7(3) . . . . ?
C00Q C00O C00R C00S 61.5(4) . . . . ?
C00R C00O C00Q C00A -60.2(4) . . . . ?
C00R C00S C00V C00M -59.0(4) . . . . ?
C00X C00J C00P C00U -178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.450
_oxdiff_exptl_absorpt_empirical_full_min 0.674
