# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_fasxr01
_database_code_depnum_ccdc_archive 'CCDC 2105528'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;

_vrf_PLAT007_fasxr01             
;
PROBLEM: _G Number of Unrefined Donor-H Atoms .............. 6 
RESPONSE: The hydrogen atoms did not refine well independently.
They were found from the difference Fourier map or placed in
positions reasonable for hydrogen bonding and then given rigid
riding models.
;

_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H21 O4 P, 3(H2 O)'
_chemical_formula_sum            'C18 H27 O7 P'
_chemical_formula_weight         386.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.38640(10)
_cell_length_b                   7.84160(10)
_cell_length_c                   39.8125(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1993.79(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12722
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1890
_cell_measurement_theta_min      2.3000
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            24420
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.896
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -42.00   0.50    0.97    --  -49.87 -22.00 159.00  160
  2  ω   -156.00 -78.00   0.50    3.89    --  -84.25-112.00 -33.00  156
  3  ω    100.00 178.00   0.50    3.89    --  105.75 110.00 153.00  156
  4  ω     34.00 112.00   0.50    3.89    --  105.75-112.00 -33.00  156
  5  ω     97.00 178.00   0.50    3.89    --  105.75  22.00 -34.00  162
  6  ω    -30.00  22.00   0.50    0.97    --  -49.87  38.00 -30.00  104
  7  ω    -22.00   5.00   0.50    0.97    --   49.87 -19.00  30.00   54
  8  ω    -22.00   5.00   0.50    0.97    --   49.87 -19.00-150.00   54
  9  ω    -42.00 -12.00   0.50    3.89    --  -84.25  45.00-150.00   60
 10  ω     34.00 116.00   0.50    3.89    --  105.75-125.00-150.00  164
 11  ω     34.00 127.00   0.50    3.89    --  105.75 -77.00-180.00  186
 12  ω     34.00 116.00   0.50    3.89    --  105.75-125.00  90.00  164
 13  ω     34.00 127.00   0.50    3.89    --  105.75 -77.00 -30.00  186
 14  ω     34.00  87.00   0.50    3.89    --  105.75 -61.00 -60.00  106
 15  ω     98.00 164.00   0.50    3.89    --  105.75  15.00 -90.00  132
 16  ω     34.00  87.00   0.50    3.89    --  105.75 -61.00  30.00  106
 17  ω     34.00  87.00   0.50    3.89    --  105.75 -61.00-150.00  106
 18  ω     34.00  87.00   0.50    3.89    --  105.75 -61.00 -90.00  106
 19  ω     34.00  87.00   0.50    3.89    --  105.75 -61.00 -30.00  106
 20  ω   -121.00 -37.00   0.50    0.97    --  -49.87 -57.00  60.00  168
 21  ω   -121.00 -37.00   0.50    0.97    --  -49.87 -57.00 -30.00  168
 22  ω     29.00 121.00   0.50    0.97    --   49.87  77.00 150.00  184
 23  ω     98.00 164.00   0.50    3.89    --  105.75  15.00 150.00  132
 24  ω     98.00 164.00   0.50    3.89    --  105.75  15.00  90.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2303857000
_diffrn_orient_matrix_UB_12      0.0261159000
_diffrn_orient_matrix_UB_13      0.0102056000
_diffrn_orient_matrix_UB_21      0.0539256000
_diffrn_orient_matrix_UB_22      0.0508085000
_diffrn_orient_matrix_UB_23      -0.0363644000
_diffrn_orient_matrix_UB_31      -0.0466362000
_diffrn_orient_matrix_UB_32      0.1880261000
_diffrn_orient_matrix_UB_33      0.0084078000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                3950
_reflns_number_total             4187
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1537 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.098
_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)+(0.0481P)²+1.3066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          
;
The hydrogen atoms did not refine well independently. They
were found from the difference Fourier map or placed in
positions reasonable for hydrogen bonding and then given rigid
riding models.
;
_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,H) groups
2.a Riding coordinates:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15)
2.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.09966(13) 0.57789(10) 0.41371(2) 0.02395(19) Uani 1 1 d . . . . .
O1 O 1.1062(4) 0.6615(3) 0.14421(5) 0.0287(5) Uani 1 1 d . . . . .
O2 O -0.1394(4) 0.6126(3) 0.41976(6) 0.0313(5) Uani 1 1 d . . . . .
O3 O 0.1080(4) 0.3856(3) 0.40445(6) 0.0322(5) Uani 1 1 d . . . . .
O4 O 0.2342(3) 0.6290(3) 0.44225(5) 0.0257(5) Uani 1 1 d . . . . .
C1 C 0.1742(5) 0.6789(4) 0.37569(8) 0.0257(7) Uani 1 1 d . . . . .
H1 H 0.078333 0.664849 0.356025 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4086(5) 0.6856(4) 0.36833(7) 0.0233(6) Uani 1 1 d . . . . .
H2 H 0.499291 0.636543 0.386387 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2913(5) 0.8443(4) 0.37827(9) 0.0278(7) Uani 1 1 d . . . . .
H3A H 0.316772 0.891056 0.401009 0.033 Uiso 1 1 calc R U . . .
H3B H 0.265889 0.931181 0.360686 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4894(5) 0.6613(4) 0.33367(8) 0.0240(6) Uani 1 1 d . . . . .
C5 C 0.6733(5) 0.5689(4) 0.32889(8) 0.0252(6) Uani 1 1 d . . . . .
H5 H 0.735608 0.512291 0.347466 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7669(5) 0.5578(4) 0.29765(8) 0.0255(6) Uani 1 1 d . . . . .
H6 H 0.893552 0.495286 0.295369 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6799(5) 0.6364(4) 0.26924(8) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.4881(6) 0.7199(5) 0.27394(8) 0.0290(7) Uani 1 1 d . . . . .
H8 H 0.419395 0.768941 0.255105 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3962(6) 0.7329(4) 0.30529(8) 0.0301(7) Uani 1 1 d . . . . .
H9 H 0.266899 0.791675 0.307550 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7907(5) 0.6360(4) 0.23628(8) 0.0222(6) Uani 1 1 d . . . . .
C11 C 0.9729(5) 0.5429(4) 0.23114(8) 0.0281(7) Uani 1 1 d . . . . .
H11 H 1.024419 0.474027 0.248944 0.034 Uiso 1 1 calc R U . . .
C12 C 1.0829(5) 0.5463(4) 0.20102(8) 0.0287(7) Uani 1 1 d . . . . .
H12 H 1.206853 0.480672 0.198427 0.034 Uiso 1 1 calc R U . . .
C13 C 1.0102(5) 0.6462(4) 0.17488(8) 0.0234(6) Uani 1 1 d . . . . .
C14 C 0.8263(5) 0.7396(4) 0.17899(8) 0.0251(7) Uani 1 1 d . . . . .
H14 H 0.773879 0.806415 0.160951 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7201(5) 0.7354(4) 0.20916(8) 0.0247(6) Uani 1 1 d . . . . .
H15 H 0.596241 0.801311 0.211663 0.030 Uiso 1 1 calc R U . . .
C16 C 1.2943(6) 0.5696(5) 0.13908(9) 0.0352(8) Uani 1 1 d . . . . .
H16A H 1.347776 0.592800 0.116464 0.053 Uiso 1 1 calc R U . . .
H16B H 1.266983 0.447207 0.141473 0.053 Uiso 1 1 calc R U . . .
H16C H 1.398458 0.605088 0.155755 0.053 Uiso 1 1 calc R U . . .
C17 C -0.2075(6) 0.7575(5) 0.43955(10) 0.0355(8) Uani 1 1 d . . . . .
H17A H -0.162718 0.863266 0.428580 0.053 Uiso 1 1 calc R U . . .
H17B H -0.145430 0.750928 0.462024 0.053 Uiso 1 1 calc R U . . .
H17C H -0.360545 0.756346 0.441435 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0511(7) 0.2563(5) 0.42896(10) 0.0410(10) Uani 1 1 d . . . . .
H18A H 0.079085 0.142890 0.419639 0.062 Uiso 1 1 calc R U . . .
H18B H -0.098116 0.266386 0.434340 0.062 Uiso 1 1 calc R U . . .
H18C H 0.134024 0.272392 0.449430 0.062 Uiso 1 1 calc R U . . .
O5 O 0.2861(4) 0.9194(4) 0.48044(8) 0.0457(7) Uani 1 1 d . . . . .
H5A H 0.262859 0.832902 0.468728 0.069 Uiso 1 1 d R U . . .
H5B H 0.173359 0.954042 0.488768 0.069 Uiso 1 1 d R U . . .
O6 O 0.4400(4) 0.4370(3) 0.49051(6) 0.0340(6) Uani 1 1 d . . . . .
H6A H 0.381401 0.495980 0.474113 0.051 Uiso 1 1 d R U . . .
H6B H 0.341881 0.409370 0.504703 0.051 Uiso 1 1 d R U . . .
O7 O 0.6068(4) 0.1340(3) 0.46654(7) 0.0406(6) Uani 1 1 d . . . . .
H7A H 0.506318 0.066374 0.470922 0.061 Uiso 1 1 d R U . . .
H7B H 0.571458 0.232234 0.473642 0.061 Uiso 1 1 d 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
P1 O2 1.570(2) . ?
P1 O3 1.553(2) . ?
P1 O4 1.480(2) . ?
P1 C1 1.774(3) . ?
O1 C13 1.372(4) . ?
O1 C16 1.416(4) . ?
O2 C17 1.450(4) . ?
O3 C18 1.454(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.526(4) . ?
C1 C3 1.501(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.506(5) . ?
C2 C4 1.486(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.393(4) . ?
C4 C9 1.395(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(4) . ?
C7 C8 1.402(5) . ?
C7 C10 1.491(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 C15 1.406(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C13 C14 1.394(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O5 H5A 0.8366 . ?
O5 H5B 0.8381 . ?
O6 H6A 0.8834 . ?
O6 H6B 0.8710 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8513 . ?

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 C1 108.34(15) . . ?
O3 P1 O2 103.78(14) . . ?
O3 P1 C1 102.82(14) . . ?
O4 P1 O2 113.58(13) . . ?
O4 P1 O3 115.18(14) . . ?
O4 P1 C1 112.23(14) . . ?
C13 O1 C16 117.6(3) . . ?
C17 O2 P1 120.8(2) . . ?
C18 O3 P1 120.6(2) . . ?
P1 C1 H1 117.0 . . ?
C2 C1 P1 116.3(2) . . ?
C2 C1 H1 117.0 . . ?
C3 C1 P1 117.5(2) . . ?
C3 C1 H1 117.0 . . ?
C3 C1 C2 59.7(2) . . ?
C1 C2 H2 114.7 . . ?
C3 C2 C1 59.3(2) . . ?
C3 C2 H2 114.7 . . ?
C4 C2 C1 121.0(3) . . ?
C4 C2 H2 114.7 . . ?
C4 C2 C3 121.5(3) . . ?
C1 C3 C2 61.0(2) . . ?
C1 C3 H3A 117.7 . . ?
C1 C3 H3B 117.7 . . ?
C2 C3 H3A 117.7 . . ?
C2 C3 H3B 117.7 . . ?
H3A C3 H3B 114.8 . . ?
C5 C4 C2 119.1(3) . . ?
C5 C4 C9 117.3(3) . . ?
C9 C4 C2 123.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C10 121.4(3) . . ?
C8 C7 C6 116.3(3) . . ?
C8 C7 C10 122.2(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 H9 119.3 . . ?
C8 C9 C4 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C7 121.9(3) . . ?
C11 C10 C15 116.6(3) . . ?
C15 C10 C7 121.5(3) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.7(3) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
O1 C13 C12 124.7(3) . . ?
O1 C13 C14 115.8(3) . . ?
C12 C13 C14 119.5(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H5A O5 H5B 109.3 . . ?
H6A O6 H6B 107.7 . . ?
H7A O7 H7B 107.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O4 0.84 1.92 2.758(3) 175.1 . yes
O5 H5B O6 0.84 1.91 2.737(4) 171.3 4_466 yes
O6 H6A O4 0.88 1.89 2.772(3) 174.0 . yes
O6 H6B O7 0.87 1.92 2.786(4) 173.8 4_456 yes
O7 H7A O5 0.85 1.86 2.707(4) 179.8 1_545 yes
O7 H7B O6 0.85 1.93 2.773(4) 169.3 . yes

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 C1 C2 C3 -107.9(3) . . . . ?
P1 C1 C2 C4 141.4(3) . . . . ?
P1 C1 C3 C2 105.9(3) . . . . ?
O1 C13 C14 C15 -178.7(3) . . . . ?
O2 P1 O3 C18 -65.5(3) . . . . ?
O2 P1 C1 C2 170.1(2) . . . . ?
O2 P1 C1 C3 102.3(3) . . . . ?
O3 P1 O2 C17 158.9(3) . . . . ?
O3 P1 C1 C2 -80.5(3) . . . . ?
O3 P1 C1 C3 -148.3(3) . . . . ?
O4 P1 O2 C17 33.1(3) . . . . ?
O4 P1 O3 C18 59.3(3) . . . . ?
O4 P1 C1 C2 43.8(3) . . . . ?
O4 P1 C1 C3 -23.9(3) . . . . ?
C1 P1 O2 C17 -92.3(3) . . . . ?
C1 P1 O3 C18 -178.3(3) . . . . ?
C1 C2 C4 C5 -141.3(3) . . . . ?
C1 C2 C4 C9 41.7(5) . . . . ?
C2 C4 C5 C6 -173.1(3) . . . . ?
C2 C4 C9 C8 173.9(3) . . . . ?
C3 C1 C2 C4 -110.7(3) . . . . ?
C3 C2 C4 C5 147.9(3) . . . . ?
C3 C2 C4 C9 -29.1(5) . . . . ?
C4 C2 C3 C1 109.8(3) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C4 C9 C8 -3.2(5) . . . . ?
C5 C6 C7 C8 -2.9(5) . . . . ?
C5 C6 C7 C10 174.9(3) . . . . ?
C6 C7 C8 C9 3.8(5) . . . . ?
C6 C7 C10 C11 7.1(5) . . . . ?
C6 C7 C10 C15 -170.4(3) . . . . ?
C7 C8 C9 C4 -0.8(5) . . . . ?
C7 C10 C11 C12 -177.4(3) . . . . ?
C7 C10 C15 C14 177.8(3) . . . . ?
C8 C7 C10 C11 -175.3(3) . . . . ?
C8 C7 C10 C15 7.2(5) . . . . ?
C9 C4 C5 C6 4.1(5) . . . . ?
C10 C7 C8 C9 -174.0(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C10 C15 C14 0.2(5) . . . . ?
C11 C12 C13 O1 179.2(3) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C13 C14 C15 C10 -1.0(5) . . . . ?
C15 C10 C11 C12 0.3(5) . . . . ?
C16 O1 C13 C12 -0.6(5) . . . . ?
C16 O1 C13 C14 179.6(3) . . . . ?

_olex2_submission_original_sample_id fasxr01
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.625
