# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_DEX_CAT_G
_database_code_depnum_ccdc_archive 'CCDC 2175963'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_publ_author.id_iucr             
;
IUCR19384
;

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 F O5, C6 H6 O2'
_chemical_formula_sum            'C28 H35 F O7'
_chemical_formula_weight         502.576

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F Fluorine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   16.9895(7)
_cell_length_b                   6.1074(2)
_cell_length_c                   12.0498(9)
_cell_angle_alpha                90.000
_cell_angle_beta                 101.833(6)
_cell_angle_gamma                90.000
_cell_volume                     1223.73(11)
_cell_formula_units_Z            2
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.844
_symmetry_Int_Tables_number      4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_hall  'P 2yb'

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
F F1 0.355252(5) 0.2403 0.288947(8) 0.0380 1.0000 Uiso
O O1 0.38118(13) 0.3198(4) -0.1143(2) 0.0380 1.0000 Uiso
O O2 0.1570(9) 0.024(4) 0.2742(15) 0.0380 1.0000 Uiso
H H2O 0.1236 0.0915 0.2242 0.0456 1.0000 Uiso
O O3 0.3582(9) 0.238(2) 0.6434(15) 0.0380 1.0000 Uiso
H H3O 0.3646 0.2612 0.7116 0.0456 1.0000 Uiso
O O4 0.21486(18) -0.09294(3) 0.7379(3) 0.0380 1.0000 Uiso
O O5 0.1501(9) 0.288(3) 0.7690(16) 0.0380 1.0000 Uiso
H H5O 0.1360 0.1583 0.7519 0.0456 1.0000 Uiso
C C1 0.298041(2) 0.066654(6) 0.269656(3) 0.0380 1.0000 Uiso
C C2 0.285419(2) 0.021822(6) 0.138823(3) 0.0380 1.0000 Uiso
C C3 0.2494(14) 0.220(3) 0.074(2) 0.0380 1.0000 Uiso
H H3 0.2013 0.2741 0.0885 0.0456 1.0000 Uiso
C C4 0.2824(13) 0.324(4) -0.003(2) 0.0380 1.0000 Uiso
H H4 0.2578 0.4485 -0.0380 0.0456 1.0000 Uiso
C C5 0.35654(2) 0.24373(7) -0.03281(3) 0.0380 1.0000 Uiso
C C6 0.3984(13) 0.065(4) 0.035(2) 0.0380 1.0000 Uiso
H H6 0.4484 0.0216 0.0231 0.0456 1.0000 Uiso
C C7 0.366966(3) -0.037697(10) 0.114314(5) 0.0380 1.0000 Uiso
C C8 0.4094(11) -0.225(3) 0.1808(18) 0.0380 1.0000 Uiso
H H8A 0.4626 -0.2412 0.1643 0.0456 1.0000 Uiso
H H8B 0.3799 -0.3597 0.1582 0.0456 1.0000 Uiso
C C9 0.4170(11) -0.191(4) 0.309(2) 0.0380 1.0000 Uiso
H H9A 0.4560 -0.0761 0.3340 0.0456 1.0000 Uiso
H H9B 0.4370 -0.3243 0.3483 0.0456 1.0000 Uiso
C C10 0.3372(14) -0.128(4) 0.341(2) 0.0380 1.0000 Uiso
H H10 0.3007 -0.2542 0.3279 0.0456 1.0000 Uiso
C C11 0.3516(12) -0.067(4) 0.467(2) 0.0380 1.0000 Uiso
H H11 0.3868 0.0616 0.4759 0.0456 1.0000 Uiso
C C12 0.3924(11) -0.235(3) 0.555(2) 0.0380 1.0000 Uiso
H H12A 0.4504 -0.2300 0.5631 0.0456 1.0000 Uiso
H H12B 0.3740 -0.3824 0.5327 0.0456 1.0000 Uiso
C C13 0.3669(12) -0.166(4) 0.667(2) 0.0380 1.0000 Uiso
H H13 0.3329 -0.2828 0.6872 0.0456 1.0000 Uiso
C C14 0.313083(2) 0.040444(6) 0.635717(3) 0.0380 1.0000 Uiso
C C15 0.275153(2) 0.002230(6) 0.507395(3) 0.0380 1.0000 Uiso
C C16 0.2404(12) 0.204(3) 0.4388(18) 0.0380 1.0000 Uiso
H H16A 0.2778 0.3247 0.4575 0.0456 1.0000 Uiso
H H16B 0.1904 0.2448 0.4602 0.0456 1.0000 Uiso
C C17 0.2243(13) 0.164(4) 0.309(2) 0.0380 1.0000 Uiso
H H17 0.2119 0.3054 0.2718 0.0456 1.0000 Uiso
C C18 0.2272(11) -0.172(3) 0.0969(19) 0.0380 1.0000 Uiso
H H18A 0.1968 -0.2063 0.1535 0.0456 1.0000 Uiso
H H18B 0.2579 -0.2982 0.0839 0.0456 1.0000 Uiso
H H18C 0.1913 -0.1319 0.0276 0.0456 1.0000 Uiso
C C19 0.4371(10) -0.133(3) 0.7664(18) 0.0380 1.0000 Uiso
H H19A 0.4172 -0.1179 0.8350 0.0456 1.0000 Uiso
H H19B 0.4662 -0.0033 0.7543 0.0456 1.0000 Uiso
H H19C 0.4725 -0.2574 0.7727 0.0456 1.0000 Uiso
C C20 0.2118(11) -0.182(3) 0.4970(19) 0.0380 1.0000 Uiso
H H20A 0.1774 -0.1775 0.4231 0.0456 1.0000 Uiso
H H20B 0.1800 -0.1627 0.5536 0.0456 1.0000 Uiso
H H20C 0.2384 -0.3216 0.5077 0.0456 1.0000 Uiso
C C21 0.249166(4) 0.063423(6) 0.706638(7) 0.0380 1.0000 Uiso
C C22 0.2256(12) 0.292(3) 0.736(2) 0.0380 1.0000 Uiso
H H22A 0.2661 0.3503 0.7978 0.0456 1.0000 Uiso
H H22B 0.2225 0.3877 0.6711 0.0456 1.0000 Uiso
O O6 0.0677(9) 0.497(3) 0.8824(15) 0.0380 1.0000 Uiso
H H6O 0.0947 0.4284 0.8452 0.0456 1.0000 Uiso
O O7 0.0076(11) 0.856(5) 0.9718(17) 0.0380 1.0000 Uiso
H H7O -0.0211 0.9087 1.0265 0.0456 1.0000 Uiso
C C23 0.03561(10) 0.66707(13) 0.81309(2) 0.0380 1.0000 Uiso
C C24 0.0352(13) 0.654(4) 0.698(2) 0.0380 1.0000 Uiso
H H24 0.0548 0.5257 0.6681 0.0456 1.0000 Uiso
C C25 0.0064(15) 0.827(5) 0.627(2) 0.0380 1.0000 Uiso
H H25 0.0066 0.8187 0.5483 0.0456 1.0000 Uiso
C C26 -0.0230(14) 1.014(4) 0.671(2) 0.0380 1.0000 Uiso
H H26 -0.0427 1.1330 0.6221 0.0456 1.0000 Uiso
C C27 -0.0235(14) 1.026(4) 0.786(2) 0.0380 1.0000 Uiso
H H27 -0.0439 1.1532 0.8156 0.0456 1.0000 Uiso
C C28 0.00579(18) 0.8542(2) 0.85717(4) 0.0380 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C1 1.42509(8) .
O1 C5 1.234(3) .
O2 H2O 0.844447 .
O2 C17 1.42(3) .
O3 H3O 0.817756 .
O3 C14 1.424(14) .
O4 C21 1.218(2) .
O5 H5O 0.843552 .
O5 C22 1.42(3) .
C1 C2 1.57088(13) .
C1 C10 1.54(2) .
C1 C17 1.55(2) .
C2 C3 1.50(2) .
C2 C7 1.51876(9) .
C2 C18 1.560(18) .
C3 H3 0.930096 .
C3 C4 1.34(4) .
C4 H4 0.928827 .
C4 C5 1.46(2) .
C5 C6 1.46(3) .
C6 H6 0.930116 .
C6 C7 1.34(3) .
C7 C8 1.50(2) .
C8 H8A 0.969562 .
C8 H8B 0.970026 .
C8 C9 1.54(3) .
C9 H9A 0.969459 .
C9 H9B 0.969131 .
C9 C10 1.54(3) .
C10 H10 0.979755 .
C10 C11 1.52(4) .
C11 H11 0.980512 .
C11 C12 1.54(3) .
C11 C15 1.54(2) .
C12 H12A 0.970661 .
C12 H12B 0.969966 .
C12 C13 1.56(4) .
C13 H13 0.980785 .
C13 C14 1.56(2) .
C13 C19 1.52(3) .
C14 C15 1.56588(13) .
C14 C21 1.51980(13) .
C15 C16 1.531(19) .
C15 C20 1.546(18) .
C16 H16A 0.970377 .
C16 H16B 0.970531 .
C16 C17 1.55(3) .
C17 H17 0.979869 .
C18 H18A 0.959117 .
C18 H18B 0.960249 .
C18 H18C 0.960149 .
C19 H19A 0.958709 .
C19 H19B 0.960552 .
C19 H19C 0.960699 .
C20 H20A 0.960470 .
C20 H20B 0.960752 .
C20 H20C 0.959434 .
C21 C22 1.52(2) .
C22 H22A 0.969649 .
C22 H22B 0.969588 .
O6 H6O 0.818083 .
O6 C23 1.375(17) .
O7 H7O 0.953330 .
O7 C28 1.38(2) .
C23 C24 1.38(3) .
C23 C28 1.398(2) .
C24 H24 0.950164 .
C24 C25 1.39(4) .
C25 H25 0.949849 .
C25 C26 1.39(4) .
C26 H26 0.950034 .
C26 C27 1.39(4) .
C27 H27 0.949690 .
C27 C28 1.38(3) .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 C1 C2 103.980(4) . .
F1 C1 C10 106.4(10) . .
F1 C1 C17 103.4(9) . .
O1 C5 C4 121.3(9) . .
O1 C5 C6 121.5(10) . .
H2O O2 C17 107.69 . .
O2 C17 C1 109.3(17) . .
O2 C17 C16 111.2(19) . .
O2 C17 H17 107.91 . .
H3O O3 C14 99.76 . .
O3 C14 C13 113.0(10) . .
O3 C14 C15 107.3(6) . .
O3 C14 C21 108.8(6) . .
O4 C21 C14 122.95(13) . .
O4 C21 C22 118.9(8) . .
H5O O5 C22 100.07 . .
O5 C22 C21 110.3(15) . .
O5 C22 H22A 109.48 . .
O5 C22 H22B 109.60 . .
C2 C1 C10 112.5(10) . .
C2 C1 C17 115.2(9) . .
C1 C2 C3 109.7(9) . .
C1 C2 C7 107.135(3) . .
C1 C2 C18 113.8(7) . .
C10 C1 C17 113.9(13) . .
C1 C10 C9 110.5(18) . .
C1 C10 H10 109.08 . .
C1 C10 C11 109.2(18) . .
C1 C17 C16 112.7(17) . .
C1 C17 H17 107.78 . .
C3 C2 C7 112.5(9) . .
C3 C2 C18 106.3(12) . .
C2 C3 H3 118.10 . .
C2 C3 C4 123.9(19) . .
C7 C2 C18 107.4(7) . .
C2 C7 C6 122.5(11) . .
C2 C7 C8 115.9(8) . .
C2 C18 H18A 109.43 . .
C2 C18 H18B 109.38 . .
C2 C18 H18C 109.51 . .
H3 C3 C4 118.02 . .
C3 C4 H4 119.39 . .
C3 C4 C5 121.2(19) . .
H4 C4 C5 119.44 . .
C4 C5 C6 117.2(13) . .
C5 C6 H6 118.93 . .
C5 C6 C7 122.1(18) . .
H6 C6 C7 118.99 . .
C6 C7 C8 121.5(13) . .
C7 C8 H8A 109.44 . .
C7 C8 H8B 109.42 . .
C7 C8 C9 111.4(15) . .
H8A C8 H8B 108.00 . .
H8A C8 C9 109.24 . .
H8B C8 C9 109.30 . .
C8 C9 H9A 108.92 . .
C8 C9 H9B 108.98 . .
C8 C9 C10 113.2(18) . .
H9A C9 H9B 107.84 . .
H9A C9 C10 108.90 . .
H9B C9 C10 108.84 . .
C9 C10 H10 108.95 . .
C9 C10 C11 110(2) . .
H10 C10 C11 109.01 . .
C10 C11 H11 106.22 . .
C10 C11 C12 118(2) . .
C10 C11 C15 114.1(18) . .
H11 C11 C12 106.23 . .
H11 C11 C15 106.17 . .
C12 C11 C15 104.8(16) . .
C11 C12 H12A 110.78 . .
C11 C12 H12B 110.84 . .
C11 C12 C13 104.5(17) . .
C11 C15 C14 98.8(9) . .
C11 C15 C16 107.8(12) . .
C11 C15 C20 113.1(12) . .
H12A C12 H12B 108.85 . .
H12A C12 C13 110.94 . .
H12B C12 C13 110.90 . .
C12 C13 H13 107.68 . .
C12 C13 C14 105.4(15) . .
C12 C13 C19 114.0(18) . .
H13 C13 C14 107.57 . .
H13 C13 C19 107.70 . .
C14 C13 C19 114.1(16) . .
C13 C14 C15 102.6(8) . .
C13 C14 C21 113.1(8) . .
C13 C19 H19A 109.55 . .
C13 C19 H19B 109.42 . .
C13 C19 H19C 109.49 . .
C15 C14 C21 111.851(4) . .
C14 C15 C16 116.6(8) . .
C14 C15 C20 109.1(7) . .
C14 C21 C22 118.1(8) . .
C16 C15 C20 110.9(11) . .
C15 C16 H16A 109.03 . .
C15 C16 H16B 109.04 . .
C15 C16 C17 112.8(16) . .
C15 C20 H20A 109.50 . .
C15 C20 H20B 109.54 . .
C15 C20 H20C 109.56 . .
H16A C16 H16B 107.85 . .
H16A C16 C17 109.05 . .
H16B C16 C17 108.97 . .
C16 C17 H17 107.79 . .
H18A C18 H18B 109.42 . .
H18A C18 H18C 109.60 . .
H18B C18 H18C 109.50 . .
H19A C19 H19B 109.44 . .
H19A C19 H19C 109.50 . .
H19B C19 H19C 109.43 . .
H20A C20 H20B 109.29 . .
H20A C20 H20C 109.44 . .
H20B C20 H20C 109.50 . .
C21 C22 H22A 109.59 . .
C21 C22 H22B 109.59 . .
H22A C22 H22B 108.20 . .
H6O O6 C23 104.51 . .
O6 C23 C24 118.8(12) . .
O6 C23 C28 121.2(7) . .
H7O O7 C28 141.96 . .
O7 C28 C23 116.9(10) . .
O7 C28 C27 123.4(14) . .
C24 C23 C28 120.0(10) . .
C23 C24 H24 119.97 . .
C23 C24 C25 120(2) . .
C23 C28 C27 119.7(11) . .
H24 C24 C25 119.91 . .
C24 C25 H25 120.01 . .
C24 C25 C26 120(2) . .
H25 C25 C26 120.04 . .
C25 C26 H26 120.07 . .
C25 C26 C27 120(2) . .
H26 C26 C27 120.05 . .
C26 C27 H27 119.85 . .
C26 C27 C28 120(2) . .
H27 C27 C28 119.84 . .

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
H2O O2 C17 C1 -111.80 . . . .
H2O O2 C17 C16 123.18 . . . .
H2O O2 C17 H17 5.16 . . . .
H3O O3 C14 C13 -82.40 . . . .
H3O O3 C14 C15 165.21 . . . .
H3O O3 C14 C21 44.02 . . . .
H5O O5 C22 C21 -9.06 . . . .
H5O O5 C22 H22A -129.75 . . . .
H5O O5 C22 H22B 111.72 . . . .
F1 C1 C2 C3 -63.7(9) . . . .
F1 C1 C2 C7 58.812(5) . . . .
F1 C1 C2 C18 177.3(7) . . . .
C10 C1 C2 C3 -178.4(15) . . . .
C10 C1 C2 C7 -55.9(12) . . . .
C10 C1 C2 C18 62.6(14) . . . .
C17 C1 C2 C3 48.8(14) . . . .
C17 C1 C2 C7 171.2(12) . . . .
C17 C1 C2 C18 -70.2(14) . . . .
F1 C1 C10 C9 -57.6(17) . . . .
F1 C1 C10 H10 -177.37 . . . .
F1 C1 C10 C11 63.6(17) . . . .
C2 C1 C10 C9 55.6(17) . . . .
C2 C1 C10 H10 -64.11 . . . .
C2 C1 C10 C11 176.8(13) . . . .
C17 C1 C10 C9 -170.9(17) . . . .
C17 C1 C10 H10 69.32 . . . .
C17 C1 C10 C11 -50(2) . . . .
F1 C1 C17 O2 168.4(13) . . . .
F1 C1 C17 C16 -67.4(16) . . . .
F1 C1 C17 H17 51.40 . . . .
C2 C1 C17 O2 55.7(17) . . . .
C2 C1 C17 C16 179.9(12) . . . .
C2 C1 C17 H17 -61.34 . . . .
C10 C1 C17 O2 -76(2) . . . .
C10 C1 C17 C16 48(2) . . . .
C10 C1 C17 H17 166.49 . . . .
C1 C2 C3 H3 -56.15 . . . .
C1 C2 C3 C4 123.9(19) . . . .
C7 C2 C3 H3 -175.34 . . . .
C7 C2 C3 C4 5(2) . . . .
C18 C2 C3 H3 67.39 . . . .
C18 C2 C3 C4 -113(2) . . . .
C1 C2 C7 C6 -126.7(12) . . . .
C1 C2 C7 C8 55.7(8) . . . .
C3 C2 C7 C6 -6.0(16) . . . .
C3 C2 C7 C8 176.4(14) . . . .
C18 C2 C7 C6 110.7(15) . . . .
C18 C2 C7 C8 -67.0(12) . . . .
C1 C2 C18 H18A 16.30 . . . .
C1 C2 C18 H18B -103.56 . . . .
C1 C2 C18 H18C 136.44 . . . .
C3 C2 C18 H18A -104.63 . . . .
C3 C2 C18 H18B 135.52 . . . .
C3 C2 C18 H18C 15.52 . . . .
C7 C2 C18 H18A 134.70 . . . .
C7 C2 C18 H18B 14.84 . . . .
C7 C2 C18 H18C -105.16 . . . .
C2 C3 C4 H4 -177.87 . . . .
C2 C3 C4 C5 2(3) . . . .
H3 C3 C4 H4 2.15 . . . .
H3 C3 C4 C5 -177.86 . . . .
C3 C4 C5 O1 169.9(16) . . . .
C3 C4 C5 C6 -8(3) . . . .
H4 C4 C5 O1 -10.10 . . . .
H4 C4 C5 C6 172.06 . . . .
O1 C5 C6 H6 8.73 . . . .
O1 C5 C6 C7 -171.2(12) . . . .
C4 C5 C6 H6 -173.43 . . . .
C4 C5 C6 C7 7(3) . . . .
C5 C6 C7 C2 0(2) . . . .
C5 C6 C7 C8 178.0(14) . . . .
H6 C6 C7 C2 -179.48 . . . .
H6 C6 C7 C8 -1.96 . . . .
C2 C7 C8 H8A -174.63 . . . .
C2 C7 C8 H8B 67.22 . . . .
C2 C7 C8 C9 -53.7(15) . . . .
C6 C7 C8 H8A 7.70 . . . .
C6 C7 C8 H8B -110.45 . . . .
C6 C7 C8 C9 128.6(18) . . . .
C7 C8 C9 H9A -71.35 . . . .
C7 C8 C9 H9B 171.24 . . . .
C7 C8 C9 C10 50(2) . . . .
H8A C8 C9 H9A 49.66 . . . .
H8A C8 C9 H9B -67.75 . . . .
H8A C8 C9 C10 170.98 . . . .
H8B C8 C9 H9A 167.63 . . . .
H8B C8 C9 H9B 50.22 . . . .
H8B C8 C9 C10 -71.06 . . . .
C8 C9 C10 C1 -52(2) . . . .
C8 C9 C10 H10 68.12 . . . .
C8 C9 C10 C11 -172.4(18) . . . .
H9A C9 C10 C1 69.61 . . . .
H9A C9 C10 H10 -170.56 . . . .
H9A C9 C10 C11 -51.08 . . . .
H9B C9 C10 C1 -173.06 . . . .
H9B C9 C10 H10 -53.24 . . . .
H9B C9 C10 C11 66.25 . . . .
C1 C10 C11 H11 -59.10 . . . .
C1 C10 C11 C12 -178.4(16) . . . .
C1 C10 C11 C15 57(2) . . . .
C9 C10 C11 H11 62.37 . . . .
C9 C10 C11 C12 -57(3) . . . .
C9 C10 C11 C15 179.0(17) . . . .
H10 C10 C11 H11 -178.19 . . . .
H10 C10 C11 C12 62.52 . . . .
H10 C10 C11 C15 -61.59 . . . .
C10 C11 C12 H12A 82.71 . . . .
C10 C11 C12 H12B -38.24 . . . .
C10 C11 C12 C13 -158(2) . . . .
H11 C11 C12 H12A -36.58 . . . .
H11 C11 C12 H12B -157.53 . . . .
H11 C11 C12 C13 82.96 . . . .
C15 C11 C12 H12A -148.71 . . . .
C15 C11 C12 H12B 90.34 . . . .
C15 C11 C12 C13 -29.2(19) . . . .
C10 C11 C15 C14 177.7(17) . . . .
C10 C11 C15 C16 -61(2) . . . .
C10 C11 C15 C20 63(2) . . . .
H11 C11 C15 C14 -65.63 . . . .
H11 C11 C15 C16 56.12 . . . .
H11 C11 C15 C20 179.16 . . . .
C12 C11 C15 C14 46.5(15) . . . .
C12 C11 C15 C16 168.3(15) . . . .
C12 C11 C15 C20 -68.7(17) . . . .
C11 C12 C13 H13 114.20 . . . .
C11 C12 C13 C14 0(2) . . . .
C11 C12 C13 C19 -126.4(19) . . . .
H12A C12 C13 H13 -126.37 . . . .
H12A C12 C13 C14 119.01 . . . .
H12A C12 C13 C19 -6.94 . . . .
H12B C12 C13 H13 -5.28 . . . .
H12B C12 C13 C14 -119.90 . . . .
H12B C12 C13 C19 114.15 . . . .
C12 C13 C14 O3 -86.2(16) . . . .
C12 C13 C14 C15 29.0(15) . . . .
C12 C13 C14 C21 149.7(12) . . . .
H13 C13 C14 O3 159.08 . . . .
H13 C13 C14 C15 -85.68 . . . .
H13 C13 C14 C21 34.98 . . . .
C19 C13 C14 O3 39.7(19) . . . .
C19 C13 C14 C15 154.9(14) . . . .
C19 C13 C14 C21 -84.4(16) . . . .
C12 C13 C19 H19A -169.37 . . . .
C12 C13 C19 H19B 70.65 . . . .
C12 C13 C19 H19C -49.27 . . . .
H13 C13 C19 H19A -49.94 . . . .
H13 C13 C19 H19B -169.92 . . . .
H13 C13 C19 H19C 70.15 . . . .
C14 C13 C19 H19A 69.41 . . . .
C14 C13 C19 H19B -50.57 . . . .
C14 C13 C19 H19C -170.50 . . . .
O3 C14 C15 C11 73.4(11) . . . .
O3 C14 C15 C16 -41.6(11) . . . .
O3 C14 C15 C20 -168.3(10) . . . .
C13 C14 C15 C11 -45.8(13) . . . .
C13 C14 C15 C16 -160.9(13) . . . .
C13 C14 C15 C20 72.4(12) . . . .
C21 C14 C15 C11 -167.3(8) . . . .
C21 C14 C15 C16 77.6(8) . . . .
C21 C14 C15 C20 -49.1(7) . . . .
O3 C14 C21 O4 -162.0(8) . . . .
O3 C14 C21 C22 20.0(11) . . . .
C13 C14 C21 O4 -35.6(11) . . . .
C13 C14 C21 C22 146.4(13) . . . .
C15 C14 C21 O4 79.65(14) . . . .
C15 C14 C21 C22 -98.4(9) . . . .
C11 C15 C16 H16A -65.75 . . . .
C11 C15 C16 H16B 176.73 . . . .
C11 C15 C16 C17 55.5(19) . . . .
C14 C15 C16 H16A 44.15 . . . .
C14 C15 C16 H16B -73.36 . . . .
C14 C15 C16 C17 165.4(12) . . . .
C20 C15 C16 H16A 169.91 . . . .
C20 C15 C16 H16B 52.40 . . . .
C20 C15 C16 C17 -68.8(18) . . . .
C11 C15 C20 H20A -88.36 . . . .
C11 C15 C20 H20B 151.80 . . . .
C11 C15 C20 H20C 31.67 . . . .
C14 C15 C20 H20A 162.78 . . . .
C14 C15 C20 H20B 42.94 . . . .
C14 C15 C20 H20C -77.19 . . . .
C16 C15 C20 H20A 32.92 . . . .
C16 C15 C20 H20B -86.92 . . . .
C16 C15 C20 H20C 152.95 . . . .
C15 C16 C17 O2 72(2) . . . .
C15 C16 C17 C1 -51(2) . . . .
C15 C16 C17 H17 -169.72 . . . .
H16A C16 C17 O2 -166.54 . . . .
H16A C16 C17 C1 70.35 . . . .
H16A C16 C17 H17 -48.44 . . . .
H16B C16 C17 O2 -49.05 . . . .
H16B C16 C17 C1 -172.16 . . . .
H16B C16 C17 H17 69.05 . . . .
O4 C21 C22 O5 -16.9(17) . . . .
O4 C21 C22 H22A 103.77 . . . .
O4 C21 C22 H22B -137.64 . . . .
C14 C21 C22 O5 161.2(10) . . . .
C14 C21 C22 H22A -78.14 . . . .
C14 C21 C22 H22B 40.45 . . . .
H6O O6 C23 C24 17.45 . . . .
H6O O6 C23 C28 -160.79 . . . .
H7O O7 C28 C23 -146.96 . . . .
H7O O7 C28 C27 33.06 . . . .
O6 C23 C24 H24 2.57 . . . .
O6 C23 C24 C25 -177.2(19) . . . .
C28 C23 C24 H24 -179.16 . . . .
C28 C23 C24 C25 1(2) . . . .
O6 C23 C28 O7 -2.2(14) . . . .
O6 C23 C28 C27 177.8(15) . . . .
C24 C23 C28 O7 179.6(16) . . . .
C24 C23 C28 C27 -0.5(17) . . . .
C23 C24 C25 H25 179.30 . . . .
C23 C24 C25 C26 -1(3) . . . .
H24 C24 C25 H25 -0.47 . . . .
H24 C24 C25 C26 179.48 . . . .
C24 C25 C26 H26 180.00 . . . .
C24 C25 C26 C27 0(4) . . . .
H25 C25 C26 H26 -0.06 . . . .
H25 C25 C26 C27 179.78 . . . .
C25 C26 C27 H27 -179.65 . . . .
C25 C26 C27 C28 1(4) . . . .
H26 C26 C27 H27 0.20 . . . .
H26 C26 C27 C28 -179.38 . . . .
C26 C27 C28 O7 180(2) . . . .
C26 C27 C28 C23 0(3) . . . .
H27 C27 C28 O7 -0.06 . . . .
H27 C27 C28 C23 179.96 . . . .

_diffrn_ambient_temperature      293
_diffrn_source                   'rotating anode'
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.540560
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source_voltage           45
_diffrn_source_current           200
_diffrn_measurement_device_type  'Rigaku SmartLab 9 kW'
_diffrn_detector_type            HyPix-3000
_diffrn_radiation_monochromator  'Ge 220'

_pd_prep_temperature             293
_pd_spec_mount_mode              reflection
_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; flat plate
;
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20 # perpendicular to
# equatorial plane

_pd_spec_size_equat              10 # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              0.5 # parallel to
# scattering vector
# in reflection

# POWDER PROFILE

_pd_meas_scan_method             cont
_pd_meas_2theta_range_min        3.000
_pd_meas_2theta_range_max        59.960
_pd_meas_2theta_range_inc        0.02
_pd_proc_number_of_points        2849

_pd_proc_ls_profile_function     'Pearson VII'
_pd_proc_ls_background_function  'Chebyshev polynomial'


_pd_proc_ls_prof_R_factor        0.05770
_pd_proc_ls_prof_wR_factor       0.07601
_pd_proc_ls_prof_wR_expected     0.03380

_refine_ls_number_reflns         410
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.09165
_refine_ls_goodness_of_fit_all   2.24889
_refine_ls_restrained_S_all      2.36261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


_computing_data_collection       'SmartLab Guidance Version 3.1.0.3'
_computing_cell_refinement       'EXPO2014 Version 1.20.03'
_computing_structure_solution    'EXPO2014 Version 1.20.03'
_computing_structure_refinement  'EXPO2014 Version 1.20.03'

# start Validation Reply Form
_vrf_PLAT340_DEX_CAT_G           
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: The structure model is achieved from powder diffraction data. 
Individual crystal structures of 
dexamethasone and catechol have been reported in the literature.
;
_vrf_PLAT420_DEX_CAT_G           
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2O 
RESPONSE: This is the secondary alcohol in the Dexamethasone molecule.
;
# end Validation Reply Form

loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc

3.000000 636.908020 3.115205 0.010583 642.065308
3.020000 660.817017 3.135204 0.010946 637.203247
3.040000 644.101990 3.155203 0.011324 632.673401
3.060000 659.815002 3.175201 0.011720 628.464233
3.080000 671.166992 3.195200 0.012134 624.562683
3.100000 649.432068 3.215199 0.012566 620.958069
3.120000 628.932068 3.235198 0.013018 617.638855
3.140000 624.895996 3.255196 0.013490 614.594971
3.160000 587.585022 3.275195 0.013985 611.815613
3.180000 586.880981 3.295194 0.014503 609.290771
3.200000 581.905029 3.315192 0.015045 607.011353
3.220000 588.429016 3.335191 0.015613 604.967590
3.240000 609.632996 3.355190 0.016209 603.150757
3.260000 616.984070 3.375189 0.016834 601.552185
3.280000 599.132996 3.395187 0.017490 600.163696
3.300000 625.039001 3.415186 0.018179 598.977295
3.320000 647.679993 3.435184 0.018902 597.985168
3.340000 565.515015 3.455183 0.019663 597.180054
3.360000 558.238037 3.475182 0.020462 596.554443
3.380000 585.032043 3.495180 0.021303 596.101929
3.400000 587.664001 3.515179 0.022189 595.815613
3.420000 545.080994 3.535178 0.023122 595.689209
3.440000 573.934082 3.555176 0.024105 595.716675
3.460000 562.851990 3.575175 0.025141 595.891846
3.480000 609.431030 3.595174 0.026235 596.209229
3.500000 613.481018 3.615172 0.027389 596.663513
3.520000 585.422058 3.635171 0.028609 597.249207
3.540000 600.592041 3.655169 0.029899 597.961182
3.560000 585.239990 3.675168 0.031263 598.794922
3.580000 609.583008 3.695166 0.032707 599.745667
3.600000 582.924072 3.715165 0.034237 600.808838
3.620000 595.202026 3.735163 0.035858 601.980164
3.640000 615.197021 3.755162 0.037578 603.255432
3.660000 606.377991 3.775160 0.039404 604.630981
3.680000 558.457031 3.795159 0.041344 606.102661
3.700000 572.042969 3.815157 0.043406 607.667236
3.720000 610.945007 3.835156 0.045600 609.320801
3.740000 649.942017 3.855154 0.047937 611.059998
3.760000 610.299011 3.875153 0.050428 612.881958
3.780000 631.260986 3.895151 0.053085 614.783386
3.800000 606.457031 3.915149 0.055921 616.761108
3.820000 623.852966 3.935148 0.058952 618.812866
3.840000 625.723022 3.955146 0.062195 620.935425
3.860000 654.778015 3.975145 0.065666 623.126160
3.880000 633.793030 3.995143 0.069387 625.382935
3.900000 655.327026 4.015142 0.073379 627.703003
3.920000 650.799011 4.035140 0.077665 630.084167
3.940000 634.285034 4.055139 0.082621 632.524414
3.960000 658.130981 4.075137 0.087589 635.021423
3.980000 636.062012 4.095135 0.092942 637.573120
4.000000 643.975037 4.115133 0.098716 640.177917
4.020000 620.083008 4.135132 0.104952 642.833313
4.040000 617.278015 4.155130 0.111696 645.538330
4.060000 613.595032 4.175128 0.118999 648.290833
4.080000 642.265015 4.195127 0.126916 651.088928
4.100000 662.430054 4.215125 0.135513 653.931702
4.120000 662.207031 4.235123 0.144859 656.816833
4.140000 670.714050 4.255122 0.155038 659.743958
4.160000 663.562012 4.275120 0.166138 662.710999
4.180000 668.370972 4.295118 0.178262 665.716370
4.200000 659.862000 4.315116 0.191528 668.759155
4.220000 702.067017 4.335114 0.206068 671.838318
4.240000 643.677002 4.355113 0.222030 674.952515
4.260000 647.023010 4.375111 0.239588 678.100647
4.280000 682.998047 4.395109 0.258938 681.281677
4.300000 725.235046 4.415108 0.280305 684.494324
4.320000 685.617981 4.435106 0.303949 687.738159
4.340000 684.835022 4.455104 0.330172 691.011353
4.360000 721.664001 4.475102 0.359323 694.313904
4.380000 682.575012 4.495100 0.391814 697.644226
4.400000 684.170959 4.515099 0.428131 701.001770
4.420000 715.367981 4.535097 0.468860 704.385742
4.440000 725.832031 4.555095 0.514711 707.795349
4.460000 689.523010 4.575093 0.566572 711.229553
4.480000 668.337036 4.595091 0.625574 714.687988
4.500000 709.780029 4.615089 0.693193 718.169617
4.520000 734.708008 4.635087 0.771415 721.674072
4.540000 732.786011 4.655086 0.862969 725.200134
4.560000 722.674011 4.675084 0.971679 728.747925
4.580000 723.895996 4.695082 1.102981 732.316040
4.600000 731.118958 4.715080 1.264639 735.903992
4.620000 740.140930 4.735078 1.467767 739.511902
4.640000 759.908020 4.755076 1.728142 743.138184
4.660000 738.210022 4.775074 2.068006 746.783081
4.680000 741.605957 4.795072 2.518161 750.445312
4.700000 782.685974 4.815070 3.120517 754.124939
4.720000 742.392029 4.835068 3.930802 757.820862
4.740000 806.138000 4.855066 5.021137 761.532898
4.760000 804.667969 4.875064 6.482117 765.260681
4.780000 818.404053 4.895062 8.422966 769.003174
4.800000 806.226013 4.915061 10.969648 772.760376
4.820000 734.607971 4.935059 14.258520 776.531555
4.840000 744.799988 4.955057 18.423824 780.316101
4.860000 750.550964 4.975055 23.578852 784.113464
4.880000 792.694031 4.995052 29.786051 787.923218
4.900000 813.385986 5.015051 37.019608 791.745483
4.920000 822.647949 5.035048 45.116356 795.578735
4.940000 858.815979 5.055046 53.726868 799.423645
4.960000 880.453003 5.075045 62.269905 803.278503
4.980000 855.518005 5.095042 69.912575 807.143616
5.000000 871.910034 5.115040 75.613220 811.018738
5.020000 861.403015 5.135038 78.266678 814.902588
5.040000 909.378967 5.155036 77.020905 818.794983
5.060000 928.354004 5.175034 71.806946 822.696106
5.080000 925.815002 5.195032 64.051277 826.604309
5.100000 963.496033 5.215030 57.325958 830.520020
5.120000 1004.115967 5.235027 57.337631 834.442810
5.140000 1012.058960 5.255025 70.387299 838.371704
5.160000 1028.026978 5.275023 99.888229 842.306213
5.180000 1011.737061 5.295021 142.331284 846.246399
5.200000 1056.666016 5.315019 186.190033 850.191162
5.220000 1145.909058 5.335016 216.469452 854.140381
5.240000 1197.744019 5.355014 222.575912 858.093628
5.260000 1188.195923 5.375012 203.381577 862.050537
5.280000 1192.100952 5.395010 166.066528 866.010010
5.300000 1117.304077 5.415009 121.072769 869.972351
5.320000 1012.854004 5.435006 77.492371 873.936279
5.340000 941.742004 5.455004 40.946270 877.901855
5.360000 883.955994 5.475001 13.652861 881.868347
5.380000 859.710999 5.494999 -4.552290 885.835571
5.400000 819.597046 5.514997 -15.102978 889.802612
5.420000 861.214050 5.534995 -19.876291 893.769165
5.440000 887.640930 5.554993 -20.694721 897.735046
5.460000 862.460999 5.574990 -19.088263 901.699097
5.480000 911.983032 5.594988 -16.220190 905.661011
5.500000 890.807007 5.614985 -12.902543 909.620667
5.520000 895.945984 5.634983 -9.652339 913.577087
5.540000 874.805969 5.654981 -6.761098 917.530090
5.560000 890.185974 5.674978 -4.359434 921.478943
5.580000 920.394043 5.694976 -2.472709 925.423767
5.600000 918.332031 5.714974 -1.063979 929.363159
5.620000 968.147949 5.734971 -0.064770 933.296875
5.640000 906.120972 5.754969 0.603999 937.224487
5.660000 893.338013 5.774967 1.019070 941.145813
5.680000 916.472046 5.794964 1.248149 945.059753
5.700000 944.494080 5.814961 1.346969 948.965942
5.720000 970.179993 5.834960 1.359031 952.863892
5.740000 976.936035 5.854957 1.316744 956.753174
5.760000 957.713013 5.874954 1.243241 960.633118
5.780000 967.188965 5.894952 1.154324 964.503479
5.800000 953.765991 5.914950 1.060302 968.363770
5.820000 965.814026 5.934947 0.967525 972.212769
5.840000 954.333008 5.954945 0.879602 976.050598
5.860000 964.487061 5.974943 0.798343 979.876587
5.880000 972.991028 5.994940 0.724418 983.690063
5.900000 988.132019 6.014938 0.657814 987.490906
5.920000 989.252991 6.034935 0.598147 991.278076
5.940000 939.138000 6.054933 0.546327 995.051270
5.960000 1031.340088 6.074930 0.498805 998.809875
5.980000 979.145935 6.094927 0.456403 1002.553528
6.000000 984.050964 6.114925 0.418535 1006.281555
6.020000 978.559998 6.134923 0.384673 1009.993652
6.040000 983.522034 6.154920 0.354345 1013.688965
6.060000 991.004028 6.174918 0.327135 1017.367371
6.080000 996.485046 6.194915 0.302683 1021.028076
6.100000 1023.413025 6.214912 0.280672 1024.670654
6.120000 1003.315002 6.234910 0.260828 1028.294800
6.140000 1025.930054 6.254908 0.242912 1031.899902
6.160000 1039.415039 6.274905 0.226717 1035.484741
6.180000 1033.679932 6.294902 0.212316 1039.049805
6.200000 1031.288940 6.314899 0.199046 1042.594238
6.220000 1053.530029 6.334897 0.187017 1046.117920
6.240000 1035.459106 6.354894 0.176109 1049.619629
6.260000 1051.675903 6.374892 0.166215 1053.099121
6.280000 1054.777954 6.394889 0.157239 1056.556152
6.300000 1051.156006 6.414886 0.149101 1059.989990
6.320000 1104.568115 6.434884 0.141727 1063.400391
6.340000 1029.357056 6.454882 0.135054 1066.786865
6.360000 1008.804993 6.474879 0.129025 1070.148804
6.380000 1074.830078 6.494876 0.123592 1073.485718
6.400000 1058.015991 6.514874 0.118709 1076.797363
6.420000 1109.313110 6.534871 0.114341 1080.083252
6.440000 1073.744995 6.554868 0.110453 1083.342773
6.460000 1104.886963 6.574865 0.107017 1086.575439
6.480000 1106.258057 6.594862 0.104009 1089.781006
6.500000 1092.725952 6.614860 0.101409 1092.958984
6.520000 1076.521973 6.634857 0.099197 1096.109131
6.540000 1099.376953 6.654854 0.097362 1099.230713
6.560000 1021.325989 6.674851 0.095890 1102.323486
6.580000 1017.428040 6.694849 0.094776 1105.386719
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30.120001 880.608948 30.225630 550.170227 389.494049
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57.760002 226.967987 57.840073 29.875380 217.610901
57.780003 221.697006 57.860050 29.790043 217.275909
57.799999 242.874008 57.880020 29.903791 216.938324
57.820000 254.151016 57.899998 30.221706 216.597992
57.840000 280.993988 57.919975 30.727390 216.255615
57.860001 272.852966 57.939953 31.389709 215.911377
57.880001 253.807007 57.959927 32.150475 215.565857
57.900002 255.007996 57.979904 32.995644 215.219269
57.920002 264.476013 57.999882 33.857880 214.872009
57.940002 257.181000 58.019855 34.686123 214.524628
57.960003 251.725006 58.039833 35.431931 214.177277
57.980003 263.932007 58.059811 36.051296 213.830627
58.000000 273.496002 58.079781 36.507973 213.485138
58.020000 285.459991 58.099758 36.775654 213.140991
58.040001 281.622009 58.119736 36.836525 212.798767
58.060001 291.260010 58.139709 36.679600 212.458984
58.080002 260.616028 58.159691 36.297592 212.121948
58.099998 262.890991 58.179665 35.686722 211.788269
58.119999 275.856964 58.199638 34.846817 211.458344
58.139999 256.711029 58.219616 33.627754 211.132660
58.160000 272.041016 58.239594 32.352791 210.811707
58.180000 245.233002 58.259567 30.877426 210.496063
58.200001 253.108002 58.279545 29.248180 210.186066
58.220001 263.690002 58.299522 27.498751 209.882294
58.240002 251.507004 58.319496 25.663422 209.585266
58.260002 227.559006 58.339474 23.849878 209.295410
58.280003 240.711990 58.359451 22.106138 209.013275
58.299999 236.703003 58.379421 20.496578 208.739502
58.320000 251.591003 58.399399 19.070538 208.474365
58.340000 248.875015 58.419376 17.797510 208.218506
58.360001 251.548996 58.439350 16.819771 207.972412
58.380001 233.796997 58.459328 16.005049 207.736572
58.400002 234.817993 58.479301 15.470474 207.511536
58.420002 234.421997 58.499279 15.127443 207.297699
58.440002 207.210999 58.519257 14.949291 207.095642
58.460003 226.132004 58.539230 14.907676 206.905884
58.480003 212.797989 58.559208 14.974290 206.728851
58.500000 225.257004 58.579182 15.121466 206.565063
58.520000 220.957993 58.599155 15.322406 206.414948
58.540001 223.670013 58.619133 15.551425 206.278992
58.560001 209.345001 58.639107 15.784399 206.157623
58.580002 224.326004 58.659084 15.964597 206.051270
58.599998 222.990997 58.679058 16.147009 205.960419
58.619999 208.074005 58.699032 16.286165 205.885437
58.639999 216.205002 58.719009 16.380558 205.826691
58.660000 231.117004 58.738987 16.371170 205.784607
58.680000 215.089005 58.758961 16.393183 205.759552
58.700001 201.481003 58.778938 16.419254 205.751831
58.720001 205.161011 58.798912 16.361031 205.761749
58.740002 212.345993 58.818890 16.424616 205.789612
58.760002 207.149002 58.838867 16.523846 205.835754
58.780003 219.865005 58.858841 16.663071 205.900330
58.799999 219.919998 58.878815 16.842199 205.983582
58.820000 212.000000 58.898788 17.057922 206.085632
58.840000 231.492996 58.918766 17.299503 206.206787
58.860001 204.091003 58.938744 17.571976 206.346985
58.880001 216.925003 58.958717 17.863379 206.506409
58.900002 221.455002 58.978695 18.167599 206.685059
58.920002 225.138000 58.998669 18.378548 206.882935
58.940002 226.367996 59.018646 18.689686 207.100037
58.960003 246.823013 59.038620 18.993401 207.336151
58.980003 226.241989 59.058598 19.281023 207.591248
59.000000 233.315994 59.078571 19.542009 207.865112
59.020000 207.779999 59.098545 19.764439 208.157410
59.040001 205.576004 59.118523 19.935555 208.467987
59.060001 230.438995 59.138496 20.043133 208.796356
59.080002 223.666000 59.158474 20.077612 209.142181
59.099998 217.695999 59.178444 20.034111 209.504791
59.119999 216.271011 59.198425 19.913885 209.883972
59.139999 221.935989 59.218403 19.710024 210.278931
59.160000 214.067993 59.238377 19.465408 210.688721
59.180000 225.101013 59.258354 19.182016 211.112854
59.200001 214.835999 59.278328 18.877895 211.550293
59.220001 216.968994 59.298306 18.555330 212.000183
59.240002 218.993988 59.318279 18.131008 212.461456
59.260002 245.823013 59.338257 17.842854 212.933044
59.280003 241.497986 59.358231 17.568111 213.413574
59.299999 207.291992 59.378204 17.303696 213.901794
59.320000 212.963989 59.398182 17.046341 214.396454
59.340000 237.621017 59.418156 16.795725 214.895630
59.360001 243.180008 59.438133 16.555746 215.397980
59.380001 241.317001 59.458107 16.334473 215.901550
59.400002 260.219025 59.478085 16.141539 216.404541
59.420002 222.073013 59.498058 15.985259 216.904846
59.440002 224.518997 59.518036 15.753917 217.400421
59.460003 224.547989 59.538010 15.677854 217.888824
59.480003 226.581009 59.557987 15.617252 218.367889
59.500000 230.934998 59.577957 15.568941 218.834595
59.520000 219.235992 59.597935 15.560120 219.286560
59.540001 220.047989 59.617908 15.554029 219.720764
59.560001 221.457993 59.637886 15.544516 220.134155
59.580002 233.381012 59.657860 15.528414 220.523499
59.599998 253.697006 59.677834 15.504201 220.885406
59.619999 246.507996 59.697811 15.435099 221.216309
59.639999 232.703995 59.717785 15.388967 221.512360
59.660000 234.147003 59.737762 15.326077 221.769653
59.680000 249.181015 59.757736 15.181622 221.983948
59.700001 242.845993 59.777714 15.065571 222.151001
59.720001 251.329010 59.797688 14.908815 222.265991
59.740002 252.889008 59.817665 14.677468 222.324249
59.760002 253.043991 59.837639 14.399014 222.320679
59.780003 242.522003 59.857616 14.037482 222.250000
59.799999 243.825012 59.877586 13.582050 222.106689
59.820000 218.613007 59.897564 13.029386 221.884888
59.840000 234.656006 59.917538 12.388390 221.578644
59.860001 235.811005 59.937515 11.679951 221.181519
59.880001 256.714020 59.957489 10.935314 220.686951
59.900002 245.037003 59.977467 10.189572 220.088074
59.920002 213.399994 59.997440 9.476538 219.377808
59.940002 228.929993 60.017418 8.822791 218.548401
59.960003 232.171021 60.037392 8.246312 217.592407

_reflns_number_total             410
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              3
_reflns_limit_l_min              -7
_reflns_limit_l_max              7
_reflns_d_resolution_high        16.628
_reflns_d_resolution_low         1.541
####################################################################### 
# 
# 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_DEX_RES_G
_database_code_depnum_ccdc_archive 'CCDC 2175964'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_publ_author.id_iucr             
;
IUCR19384
;

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 F O5, C6 H6 O2'
_chemical_formula_sum            'C28 H35 F O7'
_chemical_formula_weight         502.576

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F Fluorine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   18.9012(7)
_cell_length_b                   6.10485(19)
_cell_length_c                   22.6364(15)
_cell_angle_alpha                90.000
_cell_angle_beta                 109.250(4)
_cell_angle_gamma                90.000
_cell_volume                     2465.9(2)
_cell_formula_units_Z            4
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.838
_symmetry_Int_Tables_number      4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_hall  'P 2yb'

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
F F1 0.321909(14) 0.2389 -0.034257(13) 0.0380 1.0000 Uiso
O O1 0.1306(3) 0.3049(9) -0.24823(5) 0.0380 1.0000 Uiso
O O2 0.2187(17) 0.030(7) 0.0613(19) 0.0380 1.0000 Uiso
H H2O 0.2278 -0.0985 0.0561 0.0456 1.0000 Uiso
O O3 0.5008(18) 0.243(5) 0.1400(17) 0.0380 1.0000 Uiso
H H3O 0.5239 0.2122 0.1161 0.0456 1.0000 Uiso
O O4 0.4846(11) -0.08207(13) 0.2633(3) 0.0380 1.0000 Uiso
O O5 0.4721(17) 0.297(5) 0.3136(17) 0.0380 1.0000 Uiso
H H5O 0.4831 0.1796 0.3361 0.0456 1.0000 Uiso
C C1 0.284555(14) 0.06696(4) -0.013702(12) 0.0380 1.0000 Uiso
C C2 0.212994(14) 0.02040(4) -0.072008(14) 0.0380 1.0000 Uiso
C C3 0.163(3) 0.219(7) -0.086(3) 0.0380 1.0000 Uiso
H H3 0.1474 0.2756 -0.0546 0.0456 1.0000 Uiso
C C4 0.141(3) 0.320(9) -0.142(3) 0.0380 1.0000 Uiso
H H4 0.1115 0.4458 -0.1471 0.0456 1.0000 Uiso
C C5 0.16098(6) 0.23516(16) -0.194690(11) 0.0380 1.0000 Uiso
C C6 0.216(3) 0.058(9) -0.182(3) 0.0380 1.0000 Uiso
H H6 0.2337 0.0119 -0.2133 0.0456 1.0000 Uiso
C C7 0.239983(11) -0.04276(3) -0.125800(5) 0.0380 1.0000 Uiso
C C8 0.294(2) -0.231(7) -0.114(2) 0.0380 1.0000 Uiso
H H8A 0.3110 -0.2495 -0.1496 0.0456 1.0000 Uiso
H H8B 0.2679 -0.3649 -0.1095 0.0456 1.0000 Uiso
C C9 0.361(2) -0.195(8) -0.055(2) 0.0380 1.0000 Uiso
H H9A 0.3929 -0.0812 -0.0627 0.0456 1.0000 Uiso
H H9B 0.3907 -0.3287 -0.0449 0.0456 1.0000 Uiso
C C10 0.339(3) -0.129(8) 0.003(3) 0.0380 1.0000 Uiso
H H10 0.3147 -0.2535 0.0150 0.0456 1.0000 Uiso
C C11 0.409(3) -0.066(8) 0.057(3) 0.0380 1.0000 Uiso
H H11 0.4306 0.0618 0.0429 0.0456 1.0000 Uiso
C C12 0.473(3) -0.234(7) 0.080(3) 0.0380 1.0000 Uiso
H H12A 0.5047 -0.2313 0.0545 0.0456 1.0000 Uiso
H H12B 0.4525 -0.3814 0.0793 0.0456 1.0000 Uiso
C C13 0.516(3) -0.162(8) 0.149(3) 0.0380 1.0000 Uiso
H H13 0.5101 -0.2776 0.1767 0.0456 1.0000 Uiso
C C14 0.474991(4) 0.045959(10) 0.160089(3) 0.0380 1.0000 Uiso
C C15 0.392511(4) 0.007152(11) 0.116205(3) 0.0380 1.0000 Uiso
C C16 0.341(3) 0.209(7) 0.099(3) 0.0380 1.0000 Uiso
H H16A 0.3690 0.3292 0.0889 0.0456 1.0000 Uiso
H H16B 0.3282 0.2527 0.1355 0.0456 1.0000 Uiso
C C17 0.269(3) 0.168(8) 0.044(3) 0.0380 1.0000 Uiso
H H17 0.2442 0.3094 0.0307 0.0456 1.0000 Uiso
C C18 0.164(3) -0.172(7) -0.062(2) 0.0380 1.0000 Uiso
H H18A 0.1940 -0.2680 -0.0300 0.0456 1.0000 Uiso
H H18B 0.1436 -0.2529 -0.1004 0.0456 1.0000 Uiso
H H18C 0.1234 -0.1148 -0.0498 0.0456 1.0000 Uiso
C C19 0.600(2) -0.131(7) 0.162(2) 0.0380 1.0000 Uiso
H H19A 0.6271 -0.1771 0.2037 0.0456 1.0000 Uiso
H H19B 0.6103 0.0216 0.1572 0.0456 1.0000 Uiso
H H19C 0.6159 -0.2161 0.1327 0.0456 1.0000 Uiso
C C20 0.356(3) -0.175(6) 0.144(2) 0.0380 1.0000 Uiso
H H20A 0.3168 -0.1352 0.1531 0.0456 1.0000 Uiso
H H20B 0.3859 -0.2301 0.1797 0.0456 1.0000 Uiso
H H20C 0.3416 -0.2900 0.1206 0.0456 1.0000 Uiso
C C21 0.479635(19) 0.072700(11) 0.228160(5) 0.0380 1.0000 Uiso
C C22 0.479(2) 0.303(7) 0.253(3) 0.0380 1.0000 Uiso
H H22A 0.5256 0.3774 0.2554 0.0456 1.0000 Uiso
H H22B 0.4378 0.3855 0.2250 0.0456 1.0000 Uiso
F F1B 0.174341(15) 0.72233(3) 0.525202(14) 0.0380 1.0000 Uiso
O O1B 0.3569(4) 0.8397(11) 0.73940(11) 0.0380 1.0000 Uiso
O O2B 0.2802(18) 0.458(6) 0.4398(19) 0.0380 1.0000 Uiso
H H2P 0.2714 0.3355 0.4504 0.0456 1.0000 Uiso
O O3B 0.0010(19) 0.695(5) 0.3478(19) 0.0380 1.0000 Uiso
H H3P -0.0306 0.7443 0.3164 0.0456 1.0000 Uiso
O O4B 0.0039(8) 0.3308(9) 0.2314(2) 0.0380 1.0000 Uiso
O O5B 0.030(2) 0.686(5) 0.1756(18) 0.0380 1.0000 Uiso
H H5P 0.0064 0.5679 0.1674 0.0456 1.0000 Uiso
C C1B 0.210988(19) 0.53640(6) 0.510398(13) 0.0380 1.0000 Uiso
C C2B 0.280228(15) 0.49861(4) 0.571222(15) 0.0380 1.0000 Uiso
C C3B 0.332(3) 0.692(7) 0.582(3) 0.0380 1.0000 Uiso
H H3B 0.3502 0.7329 0.5501 0.0456 1.0000 Uiso
C C4B 0.354(3) 0.810(8) 0.635(2) 0.0380 1.0000 Uiso
H H4B 0.3846 0.9307 0.6380 0.0456 1.0000 Uiso
C C5B 0.32914(7) 0.75185(19) 0.68793(2) 0.0380 1.0000 Uiso
C C6B 0.273(3) 0.579(8) 0.678(3) 0.0380 1.0000 Uiso
H H6B 0.2531 0.5487 0.7095 0.0456 1.0000 Uiso
C C7B 0.24993(4) 0.46182(10) 0.62470(2) 0.0380 1.0000 Uiso
C C8B 0.194(2) 0.280(7) 0.616(2) 0.0380 1.0000 Uiso
H H8C 0.1747 0.2795 0.6507 0.0456 1.0000 Uiso
H H8D 0.2185 0.1409 0.6156 0.0456 1.0000 Uiso
C C9B 0.128(2) 0.307(8) 0.554(2) 0.0380 1.0000 Uiso
H H9C 0.0976 0.4295 0.5585 0.0456 1.0000 Uiso
H H9D 0.0977 0.1760 0.5471 0.0456 1.0000 Uiso
C C10B 0.154(3) 0.347(8) 0.497(3) 0.0380 1.0000 Uiso
H H10B 0.1779 0.2130 0.4890 0.0456 1.0000 Uiso
C C11B 0.087(3) 0.402(8) 0.440(3) 0.0380 1.0000 Uiso
H H11B 0.0657 0.5384 0.4500 0.0456 1.0000 Uiso
C C12B 0.021(3) 0.238(7) 0.419(3) 0.0380 1.0000 Uiso
H H12C -0.0122 0.2570 0.4432 0.0456 1.0000 Uiso
H H12D 0.0399 0.0881 0.4243 0.0456 1.0000 Uiso
C C13B -0.019(3) 0.292(8) 0.349(3) 0.0380 1.0000 Uiso
H H13B -0.0130 0.1651 0.3242 0.0456 1.0000 Uiso
C C14B 0.025605(4) 0.486389(10) 0.333688(3) 0.0380 1.0000 Uiso
C C15B 0.106705(4) 0.448398(11) 0.380600(3) 0.0380 1.0000 Uiso
C C16B 0.160(3) 0.646(6) 0.394(3) 0.0380 1.0000 Uiso
H H16C 0.1330 0.7745 0.4004 0.0456 1.0000 Uiso
H H16D 0.1754 0.6725 0.3579 0.0456 1.0000 Uiso
C C17B 0.230(3) 0.612(9) 0.452(3) 0.0380 1.0000 Uiso
H H17B 0.2564 0.7527 0.4622 0.0456 1.0000 Uiso
C C18B 0.328(3) 0.294(6) 0.568(2) 0.0380 1.0000 Uiso
H H18D 0.2940 0.1860 0.5495 0.0456 1.0000 Uiso
H H18E 0.3559 0.2623 0.6085 0.0456 1.0000 Uiso
H H18F 0.3565 0.3355 0.5440 0.0456 1.0000 Uiso
C C19B -0.103(2) 0.335(8) 0.332(2) 0.0380 1.0000 Uiso
H H19D -0.1121 0.4090 0.3663 0.0456 1.0000 Uiso
H H19E -0.1295 0.1978 0.3245 0.0456 1.0000 Uiso
H H19F -0.1199 0.4243 0.2952 0.0456 1.0000 Uiso
C C20B 0.142(3) 0.249(6) 0.359(2) 0.0380 1.0000 Uiso
H H20D 0.1112 0.1765 0.3272 0.0456 1.0000 Uiso
H H20E 0.1599 0.1489 0.3869 0.0456 1.0000 Uiso
H H20F 0.1795 0.2806 0.3457 0.0456 1.0000 Uiso
C C21B 0.024158(17) 0.48762(2) 0.266114(5) 0.0380 1.0000 Uiso
C C22B 0.051(3) 0.692(6) 0.242(3) 0.0380 1.0000 Uiso
H H22C 0.0298 0.8211 0.2547 0.0456 1.0000 Uiso
H H22D 0.1053 0.7019 0.2596 0.0456 1.0000 Uiso
O O6 0.502(2) 0.551(7) 0.4528(19) 0.0380 1.0000 Uiso
H H6O 0.5158 0.4712 0.4256 0.0456 1.0000 Uiso
O O7 0.284(2) 0.701(6) 0.2779(19) 0.0380 1.0000 Uiso
H H7O 0.2678 0.8039 0.2529 0.0456 1.0000 Uiso
C C23 0.44819(12) 0.6924(2) 0.42085(8) 0.0380 1.0000 Uiso
C C24 0.392(3) 0.635(8) 0.363(3) 0.0380 1.0000 Uiso
H H24 0.3950 0.4969 0.3455 0.0456 1.0000 Uiso
C C25 0.33391(19) 0.7735(4) 0.33027(15) 0.0380 1.0000 Uiso
C C26 0.332(3) 0.985(9) 0.355(3) 0.0380 1.0000 Uiso
H H26 0.2941 1.0835 0.3347 0.0456 1.0000 Uiso
C C27 0.387(3) 1.038(8) 0.411(3) 0.0380 1.0000 Uiso
H H27 0.3870 1.1775 0.4280 0.0456 1.0000 Uiso
C C28 0.444(3) 0.897(9) 0.444(3) 0.0380 1.0000 Uiso
H H28 0.4783 0.9398 0.4820 0.0456 1.0000 Uiso
O O6B 0.0240(17) -0.014(6) 0.0982(18) 0.0380 1.0000 Uiso
H H6P 0.0259 -0.1172 0.1248 0.0456 1.0000 Uiso
O O7B 0.242(2) 0.339(8) 0.2349(19) 0.0380 1.0000 Uiso
H H7P 0.2561 0.4623 0.2495 0.0456 1.0000 Uiso
C C23B 0.07264(10) 0.1547(2) 0.11018(6) 0.0380 1.0000 Uiso
C C24B 0.133(3) 0.174(7) 0.168(3) 0.0380 1.0000 Uiso
H H24B 0.1389 0.0655 0.1986 0.0456 1.0000 Uiso
C C25B 0.18522(17) 0.3443(4) 0.18128(11) 0.0380 1.0000 Uiso
C C26B 0.175(3) 0.512(8) 0.136(3) 0.0380 1.0000 Uiso
H H26B 0.2081 0.6292 0.1432 0.0456 1.0000 Uiso
C C27B 0.114(3) 0.494(9) 0.081(3) 0.0380 1.0000 Uiso
H H27B 0.1061 0.6041 0.0512 0.0456 1.0000 Uiso
C C28B 0.064(3) 0.320(10) 0.068(3) 0.0380 1.0000 Uiso
H H28B 0.0253 0.3151 0.0297 0.0456 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C1 1.4260(3) .
O1 C5 1.233(2) .
O2 H2O 0.821038 .
O2 C17 1.42(7) .
O3 H3O 0.820825 .
O3 C14 1.43(3) .
O4 C21 1.218(5) .
O5 H5O 0.864733 .
O5 C22 1.42(7) .
C1 C2 1.5733(3) .
C1 C10 1.54(5) .
C1 C17 1.55(6) .
C2 C3 1.50(5) .
C2 C7 1.5170(4) .
C2 C18 1.56(5) .
C3 H3 0.929688 .
C3 C4 1.34(8) .
C4 H4 0.930713 .
C4 C5 1.47(6) .
C5 C6 1.46(5) .
C6 H6 0.932166 .
C6 C7 1.34(6) .
C7 C8 1.50(4) .
C8 H8A 0.971803 .
C8 H8B 0.970665 .
C8 C9 1.54(6) .
C9 H9A 0.970947 .
C9 H9B 0.970022 .
C9 C10 1.54(8) .
C10 H10 0.981096 .
C10 C11 1.53(7) .
C11 H11 0.980880 .
C11 C12 1.54(7) .
C11 C15 1.54(6) .
C12 H12A 0.970930 .
C12 H12B 0.970821 .
C12 C13 1.56(7) .
C13 H13 0.981298 .
C13 C14 1.56(5) .
C13 C19 1.52(7) .
C14 C15 1.56593(12) .
C14 C21 1.5230(2) .
C15 C16 1.53(4) .
C15 C20 1.55(5) .
C16 H16A 0.971520 .
C16 H16B 0.970234 .
C16 C17 1.55(6) .
C17 H17 0.980505 .
C18 H18A 0.960030 .
C18 H18B 0.959828 .
C18 H18C 0.961265 .
C19 H19A 0.959923 .
C19 H19B 0.961552 .
C19 H19C 0.961904 .
C20 H20A 0.871500 .
C20 H20B 0.875226 .
C20 H20C 0.871196 .
C21 C22 1.52(4) .
C22 H22A 0.971427 .
C22 H22B 0.971500 .
F1B C1B 1.4260(4) .
O1B C5B 1.232(4) .
O2B H2P 0.821270 .
O2B C17B 1.42(7) .
O3B H3P 0.820799 .
O3B C14B 1.43(3) .
O4B C21B 1.218(5) .
O5B H5P 0.835074 .
O5B C22B 1.42(7) .
C1B C2B 1.5727(4) .
C1B C10B 1.54(5) .
C1B C17B 1.55(7) .
C2B C3B 1.50(5) .
C2B C7B 1.5170(7) .
C2B C18B 1.56(4) .
C3B H3B 0.930376 .
C3B C4B 1.34(7) .
C4B H4B 0.929875 .
C4B C5B 1.47(6) .
C5B C6B 1.46(5) .
C6B H6B 0.931274 .
C6B C7B 1.34(6) .
C7B C8B 1.50(4) .
C8B H8C 0.971146 .
C8B H8D 0.969943 .
C8B C9B 1.54(6) .
C9B H9C 0.971447 .
C9B H9D 0.969788 .
C9B C10B 1.54(8) .
C10B H10B 0.980348 .
C10B C11B 1.53(7) .
C11B H11B 0.980738 .
C11B C12B 1.54(7) .
C11B C15B 1.54(7) .
C12B H12C 0.969462 .
C12B H12D 0.971117 .
C12B C13B 1.56(7) .
C13B H13B 0.980462 .
C13B C14B 1.56(5) .
C13B C19B 1.53(7) .
C14B C15B 1.56776(12) .
C14B C21B 1.5208(2) .
C15B C16B 1.53(4) .
C15B C20B 1.55(5) .
C16B H16C 0.971723 .
C16B H16D 0.969723 .
C16B C17B 1.55(7) .
C17B H17B 0.981048 .
C18B H18D 0.917247 .
C18B H18E 0.918297 .
C18B H18F 0.914840 .
C19B H19D 0.961292 .
C19B H19E 0.961158 .
C19B H19F 0.960820 .
C20B H20D 0.876194 .
C20B H20E 0.869548 .
C20B H20F 0.872431 .
C21B C22B 1.52(5) .
C22B H22C 0.971650 .
C22B H22D 0.971166 .
O6 H6O 0.887382 .
O6 C23 1.35(4) .
O7 H7O 0.833683 .
O7 C25 1.33(3) .
C23 C24 1.44(5) .
C23 C28 1.37(6) .
C24 H24 0.933096 .
C24 C25 1.39(5) .
C25 C26 1.41(6) .
C26 H26 0.933461 .
C26 C27 1.40(7) .
C27 H27 0.931030 .
C27 C28 1.38(7) .
C28 H28 0.925232 .
O6B H6P 0.862286 .
O6B C23B 1.35(4) .
O7B H7P 0.829908 .
O7B C25B 1.33(3) .
C23B C24B 1.44(5) .
C23B C28B 1.37(6) .
C24B H24B 0.933842 .
C24B C25B 1.39(5) .
C25B C26B 1.41(6) .
C26B H26B 0.932764 .
C26B C27B 1.40(6) .
C27B H27B 0.931176 .
C27B C28B 1.38(8) .
C28B H28B 0.927360 .

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
F1 C1 C2 103.91(2) . .
F1 C1 C10 106(2) . .
F1 C1 C17 103(2) . .
O1 C5 C4 121(2) . .
O1 C5 C6 122(2) . .
H2O O2 C17 109.47 . .
O2 C17 C1 109(4) . .
O2 C17 C16 111(4) . .
O2 C17 H17 107.77 . .
H3O O3 C14 109.35 . .
O3 C14 C13 113(2) . .
O3 C14 C15 107.4(14) . .
O3 C14 C21 108.7(14) . .
O4 C21 C14 122.9(6) . .
O4 C21 C22 119.0(19) . .
H5O O5 C22 120.70 . .
O5 C22 C21 110(3) . .
O5 C22 H22A 109.54 . .
O5 C22 H22B 109.53 . .
C2 C1 C10 113(2) . .
C2 C1 C17 115(2) . .
C1 C2 C3 110(2) . .
C1 C2 C7 107.20(2) . .
C1 C2 C18 113.8(18) . .
C10 C1 C17 114(3) . .
C1 C10 C9 111(4) . .
C1 C10 H10 108.96 . .
C1 C10 C11 109(4) . .
C1 C17 C16 113(4) . .
C1 C17 H17 107.93 . .
C3 C2 C7 113(2) . .
C3 C2 C18 106(3) . .
C2 C3 H3 118.23 . .
C2 C3 C4 124(4) . .
C7 C2 C18 107.3(18) . .
C2 C7 C6 123(2) . .
C2 C7 C8 116.0(18) . .
C2 C18 H18A 109.49 . .
C2 C18 H18B 109.57 . .
C2 C18 H18C 109.52 . .
H3 C3 C4 118.00 . .
C3 C4 H4 119.45 . .
C3 C4 C5 121(4) . .
H4 C4 C5 119.42 . .
C4 C5 C6 117(3) . .
C5 C6 H6 118.92 . .
C5 C6 C7 122(4) . .
H6 C6 C7 119.07 . .
C6 C7 C8 121(3) . .
C7 C8 H8A 109.43 . .
C7 C8 H8B 109.35 . .
C7 C8 C9 111(3) . .
H8A C8 H8B 108.06 . .
H8A C8 C9 109.21 . .
H8B C8 C9 109.36 . .
C8 C9 H9A 108.96 . .
C8 C9 H9B 108.98 . .
C8 C9 C10 113(4) . .
H9A C9 H9B 107.75 . .
H9A C9 C10 108.91 . .
H9B C9 C10 108.90 . .
C9 C10 H10 108.93 . .
C9 C10 C11 110(4) . .
H10 C10 C11 109.09 . .
C10 C11 H11 106.29 . .
C10 C11 C12 119(5) . .
C10 C11 C15 114(4) . .
H11 C11 C12 106.26 . .
H11 C11 C15 106.09 . .
C12 C11 C15 105(4) . .
C11 C12 H12A 110.75 . .
C11 C12 H12B 110.86 . .
C11 C12 C13 105(4) . .
C11 C15 C14 99(2) . .
C11 C15 C16 108(3) . .
C11 C15 C20 113(3) . .
H12A C12 H12B 108.82 . .
H12A C12 C13 110.89 . .
H12B C12 C13 110.95 . .
C12 C13 H13 107.64 . .
C12 C13 C14 105(4) . .
C12 C13 C19 114(4) . .
H13 C13 C14 107.68 . .
H13 C13 C19 107.58 . .
C14 C13 C19 114(4) . .
C13 C14 C15 102.7(19) . .
C13 C14 C21 113.0(19) . .
C13 C19 H19A 109.65 . .
C13 C19 H19B 109.51 . .
C13 C19 H19C 109.48 . .
C15 C14 C21 111.794(10) . .
C14 C15 C16 116.7(19) . .
C14 C15 C20 109.2(17) . .
C14 C21 C22 118.1(18) . .
C16 C15 C20 111(3) . .
C15 C16 H16A 108.94 . .
C15 C16 H16B 109.05 . .
C15 C16 C17 113(4) . .
C15 C20 H20A 114.74 . .
C15 C20 H20B 114.69 . .
C15 C20 H20C 114.79 . .
H16A C16 H16B 107.81 . .
H16A C16 C17 109.01 . .
H16B C16 C17 109.13 . .
C16 C17 H17 107.81 . .
H18A C18 H18B 109.38 . .
H18A C18 H18C 109.50 . .
H18B C18 H18C 109.35 . .
H19A C19 H19B 109.42 . .
H19A C19 H19C 109.40 . .
H19B C19 H19C 109.37 . .
H20A C20 H20B 103.65 . .
H20A C20 H20C 103.83 . .
H20B C20 H20C 103.69 . .
C21 C22 H22A 109.62 . .
C21 C22 H22B 109.57 . .
H22A C22 H22B 108.20 . .
F1B C1B C2B 103.86(3) . .
F1B C1B C10B 106(2) . .
F1B C1B C17B 103(2) . .
O1B C5B C4B 121(2) . .
O1B C5B C6B 122(2) . .
H2P O2B C17B 109.38 . .
O2B C17B C1B 109(4) . .
O2B C17B C16B 111(4) . .
O2B C17B H17B 107.76 . .
H3P O3B C14B 109.47 . .
O3B C14B C13B 113(2) . .
O3B C14B C15B 107.4(15) . .
O3B C14B C21B 108.8(15) . .
O4B C21B C14B 122.9(5) . .
O4B C21B C22B 119(2) . .
H5P O5B C22B 101.67 . .
O5B C22B C21B 110(4) . .
O5B C22B H22C 109.56 . .
O5B C22B H22D 109.60 . .
C2B C1B C10B 113(2) . .
C2B C1B C17B 115(2) . .
C1B C2B C3B 110(2) . .
C1B C2B C7B 107.23(3) . .
C1B C2B C18B 113.7(17) . .
C10B C1B C17B 114(3) . .
C1B C10B C9B 111(4) . .
C1B C10B H10B 108.92 . .
C1B C10B C11B 109(4) . .
C1B C17B C16B 113(4) . .
C1B C17B H17B 107.86 . .
C3B C2B C7B 113(2) . .
C3B C2B C18B 106(3) . .
C2B C3B H3B 118.19 . .
C2B C3B C4B 124(4) . .
C7B C2B C18B 107.3(17) . .
C2B C7B C6B 123(2) . .
C2B C7B C8B 116.0(18) . .
C2B C18B H18D 105.46 . .
C2B C18B H18E 105.55 . .
C2B C18B H18F 105.57 . .
H3B C3B C4B 117.90 . .
C3B C4B H4B 119.52 . .
C3B C4B C5B 121(4) . .
H4B C4B C5B 119.35 . .
C4B C5B C6B 117(3) . .
C5B C6B H6B 118.90 . .
C5B C6B C7B 122(4) . .
H6B C6B C7B 119.09 . .
C6B C7B C8B 121(3) . .
C7B C8B H8C 109.45 . .
C7B C8B H8D 109.40 . .
C7B C8B C9B 111(3) . .
H8C C8B H8D 108.01 . .
H8C C8B C9B 109.24 . .
H8D C8B C9B 109.30 . .
C8B C9B H9C 108.82 . .
C8B C9B H9D 108.88 . .
C8B C9B C10B 113(4) . .
H9C C9B H9D 107.86 . .
H9C C9B C10B 109.00 . .
H9D C9B C10B 108.95 . .
C9B C10B H10B 108.94 . .
C9B C10B C11B 110(4) . .
H10B C10B C11B 109.12 . .
C10B C11B H11B 106.31 . .
C10B C11B C12B 118(5) . .
C10B C11B C15B 114(4) . .
H11B C11B C12B 106.26 . .
H11B C11B C15B 106.09 . .
C12B C11B C15B 105(4) . .
C11B C12B H12C 110.85 . .
C11B C12B H12D 110.79 . .
C11B C12B C13B 104(4) . .
C11B C15B C14B 99(2) . .
C11B C15B C16B 108(3) . .
C11B C15B C20B 113(3) . .
H12C C12B H12D 108.93 . .
H12C C12B C13B 110.87 . .
H12D C12B C13B 110.88 . .
C12B C13B H13B 107.58 . .
C12B C13B C14B 105(4) . .
C12B C13B C19B 114(4) . .
H13B C13B C14B 107.74 . .
H13B C13B C19B 107.63 . .
C14B C13B C19B 114(4) . .
C13B C14B C15B 102.6(19) . .
C13B C14B C21B 113.1(19) . .
C13B C19B H19D 109.40 . .
C13B C19B H19E 109.53 . .
C13B C19B H19F 109.49 . .
C15B C14B C21B 111.798(9) . .
C14B C15B C16B 116.6(19) . .
C14B C15B C20B 109.1(17) . .
C14B C21B C22B 118.1(19) . .
C16B C15B C20B 111(3) . .
C15B C16B H16C 109.02 . .
C15B C16B H16D 109.08 . .
C15B C16B C17B 113(4) . .
C15B C20B H20D 114.67 . .
C15B C20B H20E 114.87 . .
C15B C20B H20F 114.75 . .
H16C C16B H16D 107.90 . .
H16C C16B C17B 109.00 . .
H16D C16B C17B 108.98 . .
C16B C17B H17B 107.83 . .
H18D C18B H18E 112.87 . .
H18D C18B H18F 113.26 . .
H18E C18B H18F 113.21 . .
H19D C19B H19E 109.37 . .
H19D C19B H19F 109.51 . .
H19E C19B H19F 109.52 . .
H20D C20B H20E 103.58 . .
H20D C20B H20F 103.64 . .
H20E C20B H20F 103.88 . .
C21B C22B H22C 109.60 . .
C21B C22B H22D 109.49 . .
H22C C22B H22D 108.11 . .
H6O O6 C23 108.67 . .
O6 C23 C24 122(3) . .
O6 C23 C28 121(3) . .
H7O O7 C25 110.25 . .
O7 C25 C24 118(3) . .
O7 C25 C26 124(3) . .
C24 C23 C28 117(3) . .
C23 C24 H24 118.54 . .
C23 C24 C25 123(4) . .
C23 C28 C27 120(5) . .
C23 C28 H28 120.05 . .
H24 C24 C25 118.23 . .
C24 C25 C26 118(3) . .
C25 C26 H26 120.58 . .
C25 C26 C27 118(5) . .
H26 C26 C27 121.60 . .
C26 C27 H27 118.50 . .
C26 C27 C28 124(5) . .
H27 C27 C28 117.49 . .
C27 C28 H28 120.27 . .
H6P O6B C23B 123.21 . .
O6B C23B C24B 122(3) . .
O6B C23B C28B 121(3) . .
H7P O7B C25B 113.71 . .
O7B C25B C24B 118(3) . .
O7B C25B C26B 124(3) . .
C24B C23B C28B 117(3) . .
C23B C24B H24B 118.62 . .
C23B C24B C25B 123(4) . .
C23B C28B C27B 120(5) . .
C23B C28B H28B 119.99 . .
H24B C24B C25B 118.14 . .
C24B C25B C26B 118(3) . .
C25B C26B H26B 120.56 . .
C25B C26B C27B 118(4) . .
H26B C26B C27B 121.61 . .
C26B C27B H27B 118.52 . .
C26B C27B C28B 124(5) . .
H27B C27B C28B 117.55 . .
C27B C28B H28B 120.20 . .

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
H2O O2 C17 C1 36.21 . . . .
H2O O2 C17 C16 -88.83 . . . .
H2O O2 C17 H17 153.28 . . . .
H3O O3 C14 C13 17.22 . . . .
H3O O3 C14 C15 -95.30 . . . .
H3O O3 C14 C21 143.58 . . . .
H5O O5 C22 C21 20.34 . . . .
H5O O5 C22 H22A -100.43 . . . .
H5O O5 C22 H22B 141.04 . . . .
F1 C1 C2 C3 -63.7(19) . . . .
F1 C1 C2 C7 58.85(2) . . . .
F1 C1 C2 C18 177.4(17) . . . .
C10 C1 C2 C3 -178(3) . . . .
C10 C1 C2 C7 -56(2) . . . .
C10 C1 C2 C18 63(3) . . . .
C17 C1 C2 C3 49(3) . . . .
C17 C1 C2 C7 171(2) . . . .
C17 C1 C2 C18 -70(3) . . . .
F1 C1 C10 C9 -58(3) . . . .
F1 C1 C10 H10 -177.32 . . . .
F1 C1 C10 C11 64(3) . . . .
C2 C1 C10 C9 55(3) . . . .
C2 C1 C10 C11 177(3) . . . .
C17 C1 C10 C9 -171(3) . . . .
C17 C1 C10 C11 -50(4) . . . .
F1 C1 C17 O2 168(3) . . . .
F1 C1 C17 C16 -67(3) . . . .
C2 C1 C17 O2 56(4) . . . .
C2 C1 C17 C16 180(3) . . . .
C10 C1 C17 O2 -77(4) . . . .
C10 C1 C17 C16 48(4) . . . .
C1 C2 C3 C4 124(4) . . . .
C7 C2 C3 C4 5(5) . . . .
C18 C2 C3 C4 -113(5) . . . .
C1 C2 C7 C6 -127(3) . . . .
C1 C2 C7 C8 55.7(18) . . . .
C3 C2 C7 C6 -6(3) . . . .
C3 C2 C7 C8 176(3) . . . .
C18 C2 C7 C6 111(3) . . . .
C18 C2 C7 C8 -67(3) . . . .
C2 C3 C4 C5 3(7) . . . .
C3 C4 C5 O1 168(4) . . . .
C3 C4 C5 C6 -9(6) . . . .
O1 C5 C6 C7 -169(3) . . . .
C4 C5 C6 C7 8(5) . . . .
C5 C6 C7 C2 0(5) . . . .
C5 C6 C7 C8 177(3) . . . .
C2 C7 C8 C9 -54(3) . . . .
C6 C7 C8 C9 129(4) . . . .
C7 C8 C9 C10 50(4) . . . .
C8 C9 C10 C1 -52(5) . . . .
C8 C9 C10 C11 -172(4) . . . .
C1 C10 C11 C12 -178(3) . . . .
C1 C10 C11 C15 57(4) . . . .
C9 C10 C11 C12 -57(5) . . . .
C9 C10 C11 C15 179(3) . . . .
C10 C11 C12 C13 -158(4) . . . .
C15 C11 C12 C13 -29(4) . . . .
C10 C11 C15 C14 178(3) . . . .
C10 C11 C15 C16 -60(4) . . . .
C10 C11 C15 C20 62(4) . . . .
C12 C11 C15 C14 47(3) . . . .
C12 C11 C15 C16 168(3) . . . .
C12 C11 C15 C20 -69(4) . . . .
C11 C12 C13 C14 0(4) . . . .
C11 C12 C13 C19 -126(4) . . . .
C12 C13 C14 O3 -86(3) . . . .
C12 C13 C14 C15 29(3) . . . .
C12 C13 C14 C21 150(3) . . . .
C19 C13 C14 O3 40(4) . . . .
C19 C13 C14 C15 155(3) . . . .
C19 C13 C14 C21 -84(3) . . . .
O3 C14 C15 C11 73(2) . . . .
O3 C14 C15 C16 -42(2) . . . .
O3 C14 C15 C20 -168(2) . . . .
C13 C14 C15 C11 -46(3) . . . .
C13 C14 C15 C16 -161(3) . . . .
C13 C14 C15 C20 72(3) . . . .
C21 C14 C15 C11 -167.4(18) . . . .
C21 C14 C15 C16 77.6(18) . . . .
C21 C14 C15 C20 -49.0(16) . . . .
O3 C14 C21 O4 -156.0(17) . . . .
O3 C14 C21 C22 23(2) . . . .
C13 C14 C21 O4 -30(2) . . . .
C13 C14 C21 C22 149(3) . . . .
C15 C14 C21 O4 85.7(7) . . . .
C15 C14 C21 C22 -95.4(18) . . . .
C11 C15 C16 C17 55(4) . . . .
C14 C15 C16 C17 165(3) . . . .
C20 C15 C16 C17 -69(4) . . . .
C15 C16 C17 O2 72(4) . . . .
C15 C16 C17 C1 -51(4) . . . .
O4 C21 C22 O5 -10(4) . . . .
C14 C21 C22 O5 171(2) . . . .
F1B C1B C2B C3B -63.8(18) . . . .
F1B C1B C2B C7B 58.75(3) . . . .
F1B C1B C2B C18B 177.2(16) . . . .
C10B C1B C2B C3B -178(3) . . . .
C10B C1B C2B C7B -56(2) . . . .
C10B C1B C2B C18B 63(3) . . . .
C17B C1B C2B C3B 49(3) . . . .
C17B C1B C2B C7B 171(3) . . . .
C17B C1B C2B C18B -70(3) . . . .
F1B C1B C10B C9B -58(3) . . . .
F1B C1B C10B C11B 64(3) . . . .
C2B C1B C10B C9B 55(3) . . . .
C2B C1B C10B C11B 177(3) . . . .
C17B C1B C10B C9B -171(3) . . . .
C17B C1B C10B C11B -50(4) . . . .
F1B C1B C17B O2B 168(3) . . . .
F1B C1B C17B C16B -67(3) . . . .
C2B C1B C17B O2B 56(4) . . . .
C2B C1B C17B C16B 180(3) . . . .
C10B C1B C17B O2B -77(4) . . . .
C10B C1B C17B C16B 47(4) . . . .
C1B C2B C3B H3B -56.03 . . . .
C1B C2B C3B C4B 124(4) . . . .
C7B C2B C3B C4B 5(5) . . . .
C18B C2B C3B C4B -113(4) . . . .
C1B C2B C7B C6B -127(2) . . . .
C1B C2B C7B C8B 55.6(18) . . . .
C3B C2B C7B C6B -6(3) . . . .
C3B C2B C7B C8B 176(3) . . . .
C18B C2B C7B C6B 111(3) . . . .
C18B C2B C7B C8B -67(3) . . . .
C2B C3B C4B C5B 2(6) . . . .
C3B C4B C5B O1B 170(3) . . . .
C3B C4B C5B C6B -7(5) . . . .
O1B C5B C6B C7B -171(3) . . . .
C4B C5B C6B C7B 6(5) . . . .
C5B C6B C7B C2B 1(5) . . . .
C5B C6B C7B C8B 178(3) . . . .
C2B C7B C8B C9B -54(3) . . . .
C6B C7B C8B C9B 129(4) . . . .
C7B C8B C9B C10B 50(4) . . . .
C8B C9B C10B C1B -52(5) . . . .
C8B C9B C10B C11B -172(4) . . . .
C1B C10B C11B C12B -178(3) . . . .
C1B C10B C11B C15B 57(4) . . . .
C9B C10B C11B C12B -57(5) . . . .
C9B C10B C11B C15B 179(3) . . . .
C10B C11B C12B C13B -158(4) . . . .
C15B C11B C12B C13B -29(4) . . . .
C10B C11B C15B C14B 178(3) . . . .
C10B C11B C15B C16B -61(4) . . . .
C10B C11B C15B C20B 63(4) . . . .
C12B C11B C15B C14B 47(3) . . . .
C12B C11B C15B C16B 168(3) . . . .
C12B C11B C15B C20B -69(4) . . . .
C11B C12B C13B C14B 0(4) . . . .
C11B C12B C13B C19B -126(4) . . . .
C12B C13B C14B O3B -86(3) . . . .
C12B C13B C14B C15B 29(3) . . . .
C12B C13B C14B C21B 150(3) . . . .
C19B C13B C14B O3B 40(4) . . . .
C19B C13B C14B C15B 155(3) . . . .
C19B C13B C14B C21B -84(3) . . . .
O3B C14B C15B C11B 73(2) . . . .
O3B C14B C15B C16B -42(2) . . . .
O3B C14B C15B C20B -168(2) . . . .
C13B C14B C15B C11B -46(3) . . . .
C13B C14B C15B C16B -161(3) . . . .
C13B C14B C15B C20B 72(3) . . . .
C21B C14B C15B C11B -167.3(18) . . . .
C21B C14B C15B C16B 77.6(18) . . . .
C21B C14B C15B C20B -49.1(16) . . . .
O3B C14B C21B O4B -140.6(17) . . . .
O3B C14B C21B C22B 41(2) . . . .
C13B C14B C21B O4B -14(2) . . . .
C13B C14B C21B C22B 167(3) . . . .
C15B C14B C21B O4B 101.0(5) . . . .
C15B C14B C21B C22B -77.5(19) . . . .
C11B C15B C16B C17B 56(4) . . . .
C14B C15B C16B C17B 165(3) . . . .
C20B C15B C16B C17B -69(4) . . . .
C15B C16B C17B O2B 72(4) . . . .
C15B C16B C17B C1B -51(4) . . . .
O4B C21B C22B O5B 15(4) . . . .
C14B C21B C22B O5B -166(2) . . . .
O6 C23 C24 C25 177(3) . . . .
C28 C23 C24 C25 -2(5) . . . .
O6 C23 C28 C27 -179(4) . . . .
C24 C23 C28 C27 -1(6) . . . .
C23 C24 C25 O7 -178(3) . . . .
C23 C24 C25 C26 3(5) . . . .
O7 C25 C26 C27 179(4) . . . .
C24 C25 C26 C27 -2(6) . . . .
C25 C26 C27 C28 -1(7) . . . .
C26 C27 C28 C23 2(8) . . . .
O6B C23B C24B C25B 178(3) . . . .
C28B C23B C24B C25B -4(5) . . . .
O6B C23B C28B C27B 179(4) . . . .
C24B C23B C28B C27B 2(6) . . . .
C23B C24B C25B O7B -176(3) . . . .
C23B C24B C25B C26B 4(5) . . . .
O7B C25B C26B C27B 178(4) . . . .
C24B C25B C26B C27B -1(5) . . . .
C25B C26B C27B C28B -1(7) . . . .
C26B C27B C28B C23B 1(8) . . . .


_diffrn_ambient_temperature      293
_diffrn_source                   'rotating anode'
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.540560
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source_voltage           45
_diffrn_source_current           200
_diffrn_measurement_device_type  'Rigaku SmartLab 9 kW'
_diffrn_detector_type            HyPix-3000
_diffrn_radiation_monochromator  'Ge 220'

_pd_prep_temperature             293
_pd_spec_mount_mode              reflection
_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; flat plate
;
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20 # perpendicular to
# equatorial plane

_pd_spec_size_equat              10 # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              0.5 # parallel to
# scattering vector
# in reflection

# POWDER PROFILE

_pd_meas_2theta_range_min        3.000
_pd_meas_2theta_range_max        69.940
_pd_proc_number_of_points        3348

_pd_proc_ls_profile_function     'Pearson VII'
_pd_proc_ls_background_function  'Chebyshev polynomial'

_pd_proc_ls_prof_R_factor        0.06623
_pd_proc_ls_prof_wR_factor       0.08684
_pd_proc_ls_prof_wR_expected     0.03537

_refine_ls_number_reflns         1239
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.09288
_refine_ls_goodness_of_fit_all   2.45548
_refine_ls_restrained_S_all      2.56847
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


_computing_data_collection       'SmartLab Guidance Version 3.1.0.3'
_computing_cell_refinement       'EXPO2014 Version 1.20.03'
_computing_structure_solution    'EXPO2014 Version 1.20.03'
_computing_structure_refinement  'EXPO2014 Version 1.20.03'

# start Validation Reply Form
_vrf_PLAT340_DEX_RES_G           
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: The structure model is achieved from powder diffraction data. 
Individual crystal structures of 
dexamethasone and resorcinol have been reported in the literature.
;
_vrf_PLAT420_DEX_RES_G           
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2O 
RESPONSE: Not all of the hydroxy groups of the dexamethasone and 
resorcinol molecules 
form hydrogen bonding in the crystal structure.
;
# end Validation Reply Form


loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc

3.000000 703.297058 3.108922 0.368285 670.101929
3.020000 705.092041 3.128921 0.375485 680.180176
3.040000 722.632996 3.148921 0.382907 689.662476
3.060000 676.460999 3.168920 0.390561 698.575806
3.080000 690.782043 3.188920 0.398456 706.942993
3.100000 728.147949 3.208919 0.406604 714.788086
3.120000 732.182983 3.228919 0.415015 722.132690
3.140000 737.304993 3.248918 0.423703 729.001709
3.160000 746.015991 3.268917 0.432679 735.414795
3.180000 721.247009 3.288917 0.441959 741.393677
3.200000 710.628967 3.308916 0.451557 746.957764
3.220000 732.999023 3.328916 0.461488 752.128052
3.240000 755.460999 3.348915 0.471769 756.923218
3.260000 765.185974 3.368914 0.482420 761.361206
3.280000 758.247986 3.388914 0.493459 765.461060
3.300000 768.882996 3.408913 0.504908 769.239502
3.320000 771.108948 3.428913 0.516792 772.713501
3.340000 768.523010 3.448912 0.529138 775.899048
3.360000 753.435059 3.468912 0.541978 778.812866
3.380000 795.652954 3.488911 0.555355 781.469727
3.400000 762.267029 3.508911 0.569322 783.884277
3.420000 813.182007 3.528910 0.583957 786.070801
3.440000 767.729004 3.548909 0.599372 788.043945
3.460000 786.905029 3.568909 0.615738 789.815796
3.480000 805.242981 3.588908 0.633312 791.400391
3.500000 798.466003 3.608907 0.652481 792.809692
3.520000 776.000000 3.628907 0.673815 794.056030
3.540000 803.796021 3.648906 0.698128 795.150757
3.560000 824.945984 3.668906 0.726539 796.104980
3.580000 797.274048 3.688905 0.760520 796.929932
3.600000 819.838013 3.708905 0.801905 797.635925
3.620000 802.167969 3.728904 0.852831 798.232666
3.640000 794.214050 3.748904 0.915578 798.730103
3.660000 800.263000 3.768903 0.992283 799.137451
3.680000 782.496033 3.788902 1.084515 799.463623
3.700000 798.244019 3.808902 1.192740 799.717285
3.720000 811.783020 3.828901 1.315729 799.906799
3.740000 809.624023 3.848901 1.450050 800.039795
3.760000 843.807983 3.868900 1.589771 800.124146
3.780000 820.167969 3.888900 1.726565 800.167114
3.800000 779.244019 3.908899 1.850356 800.175537
3.820000 790.664001 3.928898 2.010987 800.156006
3.840000 795.119995 3.948898 2.079380 800.115601
3.860000 804.644958 3.968897 2.109285 800.059448
3.880000 797.044006 3.988896 2.100718 799.994141
3.900000 772.489014 4.008896 2.061306 799.924927
3.920000 784.550964 4.028895 2.007485 799.857483
3.940000 787.204041 4.048895 1.964636 799.796509
3.960000 766.070007 4.068894 1.965383 799.746704
3.980000 770.159973 4.088893 2.041922 799.713135
4.000000 808.115967 4.108893 2.198298 799.700012
4.020000 794.218994 4.128892 2.354590 799.711182
4.040000 825.748962 4.148891 2.375576 799.750732
4.060000 811.190979 4.168891 2.242672 799.822510
4.080000 776.346985 4.188890 2.034000 799.929688
4.100000 812.004028 4.208889 1.808240 800.076050
4.120000 794.804993 4.228889 1.596223 800.264038
4.140000 804.528992 4.248888 1.417842 800.497070
4.160000 818.100952 4.268888 1.287668 800.777710
4.180000 812.307007 4.288887 1.214942 801.108398
4.200000 786.007019 4.308887 1.202892 801.491638
4.220000 825.244019 4.328886 1.248844 801.929749
4.240000 815.618958 4.348885 1.345323 802.424316
4.260000 751.768005 4.368885 1.481785 802.977722
4.280000 771.687012 4.388884 1.646554 803.591492
4.300000 795.417053 4.408884 1.828591 804.267273
4.320000 780.898987 4.428884 2.018721 805.006348
4.340000 824.226013 4.448883 2.210417 805.810059
4.360000 834.295044 4.468882 2.399969 806.679688
4.380000 849.370972 4.488882 2.586239 807.616333
4.400000 831.026001 4.508881 2.770211 808.620789
4.420000 826.047974 4.528880 2.954437 809.693848
4.440000 841.964050 4.548880 3.142486 810.836304
4.460000 842.042969 4.568879 3.338514 812.048401
4.480000 859.537048 4.588878 3.546962 813.331055
4.500000 867.830017 4.608878 3.772307 814.684265
4.520000 850.787048 4.628877 4.018930 816.108398
4.540000 813.411011 4.648876 4.291049 817.603882
4.560000 797.340942 4.668876 4.592643 819.170288
4.580000 809.457031 4.688875 4.927557 820.807861
4.600000 827.240967 4.708874 5.299829 822.516602
4.620000 813.182007 4.728874 5.714369 824.296265
4.640000 821.095032 4.748873 6.178380 826.146240
4.660000 840.417053 4.768872 6.703851 828.066528
4.680000 850.227051 4.788872 7.311357 830.056702
4.700000 819.122986 4.808871 8.035809 832.116211
4.720000 890.170959 4.828871 8.934406 834.244629
4.740000 844.845947 4.848870 10.096388 836.440674
4.760000 802.387024 4.868869 11.654340 838.704468
4.780000 814.778015 4.888869 13.798492 841.034912
4.800000 840.482056 4.908869 16.759333 843.431396
4.820000 818.015015 4.928868 20.821520 845.892456
4.840000 877.152954 4.948867 26.283245 848.418213
4.860000 895.897034 4.968867 33.458260 851.006958
4.880000 922.750000 4.988866 42.682903 853.657593
4.900000 910.684998 5.008865 54.271648 856.369751
4.920000 876.417053 5.028864 68.346207 859.141724
4.940000 905.377014 5.048864 84.791763 861.972900
4.960000 970.020020 5.068863 103.117096 864.861938
4.980000 955.453003 5.088862 122.421227 867.807495
5.000000 945.177979 5.108862 141.418335 870.808228
5.020000 980.774048 5.128861 158.566223 873.863281
5.040000 970.465027 5.148860 172.344299 876.971313
5.060000 918.981018 5.168860 181.705933 880.130249
5.080000 963.425049 5.188859 186.706161 883.339966
5.100000 1017.674988 5.208858 189.222595 886.598511
5.120000 1001.293030 5.228858 193.379089 889.904175
5.140000 1096.332031 5.248857 204.575760 893.256470
5.160000 1133.539062 5.268857 225.253479 896.653198
5.180000 1186.344116 5.288857 247.843628 900.093140
5.200000 1183.531006 5.308856 254.078171 903.574585
5.220000 1253.911011 5.328855 229.681992 907.096802
5.240000 1283.381958 5.348854 178.261444 910.657837
5.260000 1203.003052 5.368854 115.449966 914.255981
5.280000 1094.258057 5.388853 55.881920 917.890259
5.300000 1029.959106 5.408853 7.813613 921.559204
5.320000 963.385010 5.428852 -26.022152 925.260986
5.340000 983.250000 5.448851 -46.219822 928.993530
5.360000 972.045959 5.468851 -55.024826 932.756714
5.380000 931.726013 5.488850 -55.294281 936.548218
5.400000 966.962036 5.508849 -49.886215 940.366211
5.420000 936.308960 5.528849 -41.307556 944.210083
5.440000 950.794067 5.548848 -31.540546 948.077393
5.460000 926.460022 5.568847 -21.992144 951.967407
5.480000 980.332031 5.588847 -13.534117 955.878418
5.500000 1019.967041 5.608846 -6.594141 959.808716
5.520000 962.481018 5.628845 -1.270602 963.756714
5.540000 987.325989 5.648845 2.551617 967.721375
5.560000 904.252991 5.668844 5.103190 971.700867
5.580000 977.125977 5.688844 6.655509 975.693970
5.600000 1031.980957 5.708843 7.471210 979.698486
5.620000 975.265015 5.728842 7.776773 983.714111
5.640000 967.134033 5.748841 7.751684 987.738403
5.660000 985.687988 5.768841 7.528728 991.770508
5.680000 994.398987 5.788840 7.200214 995.809204
5.700000 1002.083008 5.808839 6.826543 999.852173
5.720000 1003.095032 5.828839 6.444741 1003.899048
5.740000 1053.879028 5.848838 6.075837 1007.947876
5.760000 1007.687988 5.868837 5.730474 1011.997437
5.780000 992.387024 5.888836 5.413043 1016.045898
5.800000 1018.005005 5.908836 5.124314 1020.092651
5.820000 1033.208008 5.928836 4.863252 1024.136230
5.840000 1036.216919 5.948835 4.627950 1028.174683
5.860000 1054.034058 5.968834 4.416227 1032.207397
5.880000 1098.603027 5.988833 4.225942 1036.233154
5.900000 1059.085938 6.008833 4.055097 1040.249878
5.920000 1040.134033 6.028832 3.901913 1044.257568
5.940000 1083.313110 6.048832 3.764813 1048.253906
5.960000 1081.494995 6.068831 3.642442 1052.238403
5.980000 1042.586914 6.088830 3.533619 1056.208862
6.000000 1114.288940 6.108830 3.437320 1060.165405
6.020000 1047.659058 6.128829 3.352682 1064.106079
6.040000 1082.820068 6.148829 3.278957 1068.029785
6.060000 1078.341064 6.168828 3.215521 1071.936035
6.080000 1030.639038 6.188827 3.161849 1075.822632
6.100000 1039.520996 6.208826 3.117512 1079.689819
6.120000 1061.211914 6.228826 3.082164 1083.535645
6.140000 1073.880981 6.248825 3.055542 1087.359619
6.160000 1119.263062 6.268824 3.038965 1091.159790
6.180000 1105.053101 6.288824 3.029324 1094.936401
6.200000 1096.844116 6.308823 3.028056 1098.687378
6.220000 1038.050049 6.328822 3.035179 1102.412842
6.240000 1043.899048 6.348821 3.050783 1106.111084
6.260000 1105.466064 6.368821 3.075030 1109.781616
6.280000 1130.369141 6.388820 3.108148 1113.423096
6.300000 1165.279907 6.408820 3.150451 1117.035278
6.320000 1092.898071 6.428819 3.202324 1120.616455
6.340000 1145.051025 6.448819 3.264248 1124.166992
6.360000 1154.868164 6.468818 3.336793 1127.685303
6.380000 1126.772949 6.488817 3.420635 1131.170654
6.400000 1149.694946 6.508817 3.516574 1134.622559
6.420000 1113.869995 6.528816 3.625530 1138.039673
6.440000 1166.438110 6.548815 3.748585 1141.421997
6.460000 1168.347046 6.568814 3.886977 1144.768555
6.480000 1159.003052 6.588814 4.042149 1148.078979
6.500000 1189.825073 6.608813 4.215755 1151.352051
6.520000 1161.756958 6.628812 4.409724 1154.587646
6.540000 1162.906982 6.648811 4.626265 1157.784546
6.560000 1166.660034 6.668811 4.867963 1160.942871
6.580000 1156.434082 6.688810 5.137794 1164.061523
6.600000 1174.358154 6.708809 5.439251 1167.140503
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