#------------------------------------------------------------------------------
#$Date: 2022-07-23 02:38:03 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/51/7245188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245188
loop_
_publ_author_name
'Wong, Si Nga'
'Low, Kam-Hung'
'Weng, Jingwen'
'Chan, Ho Wan'
'Chow, Shing Fung'
_publ_section_title
;
 Expanding the solid-state landscape of dexamethasone: a specific sandwich
 structure in facilitating the formation of kinetically stable cocrystals
 from mechanochemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00758D
_journal_year                    2022
_chemical_formula_moiety         'C22 H29 F O5, C6 H6 O2'
_chemical_formula_sum            'C28 H35 F O7'
_chemical_formula_weight         502.576
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           Expo2014
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 109.250(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   18.9012(7)
_cell_length_b                   6.10485(19)
_cell_length_c                   22.6364(15)
_cell_measurement_temperature    293
_cell_volume                     2466.0(2)
_computing_cell_refinement       'EXPO2014 Version 1.20.03'
_computing_data_collection       'SmartLab Guidance Version 3.1.0.3'
_computing_structure_refinement  'EXPO2014 Version 1.20.03'
_computing_structure_solution    'EXPO2014 Version 1.20.03'
_diffrn_ambient_temperature      293
_diffrn_detector_type            HyPix-3000
_diffrn_measurement_device_type  'Rigaku SmartLab 9 kW'
_diffrn_radiation_monochromator  'Ge 220'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540560
_diffrn_source                   'rotating anode'
_diffrn_source_current           200
_diffrn_source_target            Cu
_diffrn_source_voltage           45
_exptl_absorpt_coefficient_mu    0.838
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_pd_meas_2theta_range_max        69.940
_pd_meas_2theta_range_min        3.000
_pd_prep_temperature             293
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     'Pearson VII'
_pd_proc_ls_prof_R_factor        0.06623
_pd_proc_ls_prof_wR_expected     0.03537
_pd_proc_ls_prof_wR_factor       0.08684
_pd_proc_number_of_points        3348
_pd_spec_mounting                ' flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              10
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   2.45548
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.56847
_refine_ls_R_I_factor            0.09288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_reflns_d_resolution_high        21.371
_reflns_d_resolution_low         1.345
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -16
_reflns_number_total             1239
_cod_data_source_file            d2ce00758d2.cif
_cod_data_source_block           DEX_RES_G
_cod_original_cell_volume        2465.9(2)
_cod_database_code               7245188
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_
_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'
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_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_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) . . . .
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
6.620000 1209.515991 6.728808 5.776386 1170.179077
6.640000 1182.623047 6.748808 6.153986 1173.176270
6.660000 1176.664062 6.768807 6.577665 1176.132202
6.680000 1145.841064 6.788806 7.054149 1179.046265
6.700000 1189.004028 6.808805 7.698566 1181.917725
6.720000 1228.744995 6.828805 8.308343 1184.746582
6.740000 1240.548096 6.848804 9.001360 1187.532227
6.760000 1207.286865 6.868804 9.793762 1190.274048
6.780000 1176.619995 6.888803 10.707359 1192.972168
6.800000 1191.572998 6.908803 11.773047 1195.626099
6.820000 1192.921021 6.928802 13.035922 1198.235107
6.840000 1216.203979 6.948802 14.564311 1200.799438
6.860000 1299.093018 6.968801 16.462658 1203.318726
6.880000 1218.663086 6.988800 18.891163 1205.792603
6.900000 1258.916992 7.008799 22.091894 1208.220459
6.920000 1248.404053 7.028799 26.422865 1210.602539
6.940000 1303.861084 7.048798 32.395741 1212.938110
6.960000 1279.041992 7.068797 40.713596 1215.227783
6.980000 1276.165039 7.088796 52.294224 1217.471069
7.000000 1309.595947 7.108796 68.267212 1219.667358
7.020000 1333.464111 7.128795 89.916992 1221.817139
7.040000 1355.085938 7.148794 118.560493 1223.919922
7.060000 1357.625000 7.168793 155.331116 1225.975464
7.080000 1436.361084 7.188793 200.889465 1227.984131
7.100000 1409.114990 7.208792 255.070587 1229.945557
7.120000 1400.571899 7.228792 316.572968 1231.859985
7.140000 1480.929077 7.248791 382.778564 1233.726929
7.160000 1469.759033 7.268790 449.962128 1235.546631
7.180000 1610.858154 7.288789 514.072998 1237.318970
7.200000 1513.395020 7.308789 572.413208 1239.043945
7.220000 1611.041016 7.328788 626.157410 1240.721924
7.240000 1684.899048 7.348787 682.700073 1242.352417
7.260000 1793.556030 7.368786 754.076660 1243.935913
7.280000 1895.701904 7.388785 844.963135 1245.472046
7.300000 1918.176880 7.408785 930.799561 1246.961426
7.320000 2090.364990 7.428784 953.553162 1248.403809
7.340000 2099.091064 7.448784 865.857544 1249.799316
7.360000 1886.784912 7.468783 680.364380 1251.147949
7.380000 1654.500977 7.488782 456.305939 1252.450317
7.400000 1513.088989 7.508781 250.954086 1253.706055
7.420000 1355.598022 7.528781 94.414330 1254.915649
7.440000 1311.583984 7.548780 -7.571663 1256.079102
7.460000 1286.525024 7.568779 -62.619175 1257.196533
7.480000 1327.089966 7.588778 -83.031647 1258.268433
7.500000 1325.428101 7.608778 -81.056267 1259.294800
7.520000 1296.270874 7.628778 -66.797722 1260.275635
7.540000 1321.368164 7.648777 -47.623291 1261.211670
7.560000 1324.734009 7.668776 -28.299520 1262.102905
7.580000 1297.948120 7.688775 -11.468516 1262.949585
7.600000 1264.320068 7.708775 1.784905 1263.751831
7.620000 1290.093994 7.728774 11.390087 1264.510132
7.640000 1285.462036 7.748773 17.835411 1265.224731
7.660000 1297.575928 7.768772 21.905325 1265.895630
7.680000 1322.279907 7.788771 24.384642 1266.523560
7.700000 1266.814087 7.808771 26.006540 1267.108765
7.720000 1291.635986 7.828770 27.391350 1267.651245
7.740000 1327.156006 7.848769 29.039555 1268.151611
7.760000 1337.148071 7.868768 31.341352 1268.610107
7.780000 1324.218994 7.888768 34.589493 1269.027222
7.800000 1316.270874 7.908767 38.987350 1269.402954
7.820000 1351.303101 7.928767 44.659290 1269.738159
7.840000 1384.948120 7.948766 51.637966 1270.032593
7.860000 1346.510986 7.968765 59.921864 1270.287231
7.880000 1283.052002 7.988765 69.515350 1270.502075
7.900000 1334.385010 8.008763 80.544617 1270.677612
7.920000 1371.601929 8.028763 93.414825 1270.814331
7.940000 1293.744019 8.048762 108.880585 1270.912476
7.960000 1320.041992 8.068762 127.685989 1270.972534
7.980000 1336.954102 8.088760 149.277679 1270.995117
8.000000 1386.269043 8.108760 170.131973 1270.980347
8.020000 1358.214966 8.128759 184.523926 1270.928711
8.040000 1306.544067 8.148759 189.180710 1270.840576
8.060000 1359.600952 8.168757 186.595169 1270.716675
8.080000 1359.375000 8.188757 182.984741 1270.557251
8.100000 1408.155029 8.208757 184.548309 1270.362427
8.120001 1330.196899 8.228756 194.499863 1270.133301
8.140000 1385.114990 8.248755 209.312576 1269.869995
8.160001 1405.297974 8.268755 216.630112 1269.572754
8.180000 1415.060059 8.288754 202.757050 1269.242310
8.200000 1362.614990 8.308752 165.838272 1268.879272
8.220000 1287.698975 8.328753 117.204330 1268.483765
8.240000 1322.079956 8.348751 70.582596 1268.056274
8.260000 1324.516968 8.368751 34.100487 1267.597534
8.280000 1320.000000 8.388749 9.808674 1267.107910
8.300000 1297.797974 8.408750 -3.790449 1266.587891
8.320001 1289.297974 8.428748 -9.477765 1266.037720
8.340000 1277.576904 8.448748 -10.066993 1265.458252
8.360001 1291.554077 8.468747 -7.863363 1264.849609
8.380000 1272.188965 8.488746 -4.524969 1264.212646
8.400000 1304.088013 8.508744 -1.104746 1263.547729
8.420000 1265.333130 8.528745 1.824563 1262.854980
8.440000 1326.546997 8.548744 4.033065 1262.135498
8.460000 1305.959106 8.568743 5.507796 1261.389282
8.480000 1254.941040 8.588742 6.351529 1260.617065
8.500000 1303.203979 8.608742 6.711416 1259.819336
8.520000 1300.174927 8.628741 6.735264 1258.996460
8.540000 1304.651001 8.648740 6.548753 1258.149048
8.560000 1280.800049 8.668740 6.247424 1257.277710
8.580000 1253.365112 8.688738 5.897689 1256.382568
8.600000 1280.244019 8.708738 5.541629 1255.464355
8.620001 1302.057007 8.728738 5.203595 1254.523682
8.640000 1264.452026 8.748736 4.895760 1253.560791
8.660001 1240.158081 8.768736 4.622746 1252.576416
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66.880005 196.507004 66.984047 23.361526 164.573242
66.900002 193.399002 67.004036 23.272137 164.745270
66.919998 188.937988 67.024033 23.224331 164.918884
66.940002 168.418991 67.044029 23.217812 165.093964
66.959999 200.501007 67.064026 23.250477 165.270294
66.980003 193.641998 67.084030 23.318495 165.447845
67.000000 213.937988 67.104019 23.416033 165.626190
67.019997 191.315994 67.124016 23.535957 165.805450
67.040001 181.882004 67.144020 23.669193 165.985382
67.059998 194.873016 67.164017 23.808611 166.165710
67.080002 207.365005 67.184013 23.945683 166.346344
67.099998 221.676010 67.204010 24.074244 166.527039
67.119995 202.777008 67.224007 24.191486 166.707672
67.139999 182.880005 67.244003 24.297117 166.888031
67.159996 167.289993 67.264000 24.395920 167.068024
67.180000 171.673019 67.284004 24.495005 167.247345
67.199997 201.813995 67.304001 24.604445 167.425781
67.219994 203.043991 67.323990 24.735628 167.603119
67.239998 197.695007 67.343994 24.900183 167.779327
67.259995 204.740997 67.363991 25.109585 167.954041
67.279999 200.339005 67.383987 25.371376 168.127167
67.300003 185.753006 67.403992 25.691969 168.298431
67.320000 197.035995 67.423988 26.073616 168.467621
67.340004 197.591003 67.443993 26.516840 168.634583
67.360001 183.940994 67.463982 27.018614 168.798920
67.380005 193.300003 67.483986 27.576763 168.960663
67.400002 197.555008 67.503983 28.185440 169.119476
67.419998 211.826004 67.523972 28.839083 169.275085
67.440002 186.891006 67.543976 29.532587 169.427460
67.459999 203.108002 67.563972 30.259150 169.576172
67.480003 182.763000 67.583969 31.012983 169.721100
67.500000 212.033005 67.603966 31.787764 169.861969
67.519997 181.353012 67.623962 32.576805 169.998627
67.540001 191.285995 67.643967 33.373798 170.130890
67.559998 170.291992 67.663956 34.170212 170.258362
67.580002 194.853012 67.683960 34.962791 170.381012
67.599998 209.785004 67.703957 35.745098 170.498505
67.619995 216.311005 67.723946 36.514248 170.610535
67.639999 203.345001 67.743950 37.270271 170.717133
67.659996 191.045990 67.763947 38.013153 170.817902
67.680000 172.853012 67.783951 38.745056 170.912689
67.699997 187.835007 67.803940 39.465897 171.001190
67.719994 195.873016 67.823936 40.175724 171.083282
67.739998 197.075012 67.843941 40.869724 171.158752
67.759995 217.313995 67.863930 41.542473 171.227325
67.779999 220.330002 67.883926 42.183868 171.288910
67.800003 196.197998 67.903931 42.782410 171.343231
67.820000 193.735001 67.923927 43.324406 171.390076
67.840004 198.391006 67.943924 43.797092 171.429291
67.860001 219.067993 67.963921 44.188465 171.460724
67.880005 212.421997 67.983925 44.488335 171.484131
67.900002 188.285004 68.003914 44.689541 171.499359
67.919998 209.857010 68.023911 44.789776 171.506226
67.940002 207.306000 68.043915 44.788536 171.504608
67.959999 207.007004 68.063911 44.690746 171.494354
67.980003 226.387009 68.083908 44.504135 171.475250
68.000000 209.825012 68.103905 44.240681 171.447235
68.019997 207.143005 68.123901 43.916042 171.410187
68.040001 202.195007 68.143898 43.549091 171.363892
68.059998 199.395996 68.163895 43.161125 171.308319
68.080002 195.557007 68.183899 42.774269 171.243317
68.099998 197.737991 68.203896 42.409756 171.168854
68.119995 191.265991 68.223885 42.084751 171.084869
68.139999 183.215988 68.243889 41.809509 170.991180
68.159996 195.620010 68.263885 41.586231 170.887909
68.180000 194.580002 68.283882 41.406670 170.774872
68.199997 213.335999 68.303879 41.252819 170.652069
68.219994 217.205994 68.323875 41.098282 170.519592
68.239998 213.643005 68.343872 40.911293 170.377350
68.259995 222.991989 68.363869 40.658543 170.225433
68.279999 227.324005 68.383873 40.309547 170.063751
68.300003 224.857010 68.403877 39.841160 169.892487
68.320000 201.891998 68.423866 39.240967 169.711853
68.340004 197.460999 68.443871 38.507523 169.521606
68.360001 208.993988 68.463867 37.654472 169.322174
68.380005 185.620010 68.483864 36.703854 169.113617
68.400002 186.281998 68.503860 35.685810 168.896027
68.419998 197.055008 68.523857 34.634243 168.669647
68.440002 213.791992 68.543861 33.584011 168.434601
68.459999 222.854004 68.563850 32.568062 168.191345
68.480003 204.973007 68.583855 31.612463 167.939850
68.500000 197.255005 68.603851 30.739422 167.680695
68.519997 194.028000 68.623840 29.968033 167.414154
68.540001 194.041000 68.643845 29.308353 167.140350
68.559998 184.666000 68.663841 28.769051 166.859894
68.580002 200.461990 68.683846 28.355410 166.572998
68.599998 182.378006 68.703835 28.070139 166.280426
68.619995 203.794998 68.723831 27.913391 165.982452
68.639999 211.785004 68.743835 27.883261 165.679474
68.659996 188.273010 68.763824 27.977034 165.372467
68.680000 204.050003 68.783821 28.186596 165.061615
68.699997 175.354004 68.803818 28.506548 164.747650
68.719994 180.661011 68.823807 28.923662 164.431427
68.739998 226.311996 68.843811 29.425087 164.113312
68.759995 181.817993 68.863808 29.991531 163.794403
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68.800003 186.541000 68.903809 31.254168 163.157074
68.820000 180.942993 68.923805 31.904984 162.840546
68.840004 181.831009 68.943810 32.538322 162.526428
68.860001 186.773010 68.963799 33.130241 162.216156
68.880005 192.440994 68.983803 33.657436 161.910431
68.900002 201.852005 69.003799 34.097248 161.610565
68.919998 203.739990 69.023796 34.429165 161.317688
68.940002 192.061005 69.043793 34.635281 161.032990
68.959999 193.347000 69.063789 34.701752 160.757843
68.980003 208.199997 69.083794 34.619869 160.493378
69.000000 208.766998 69.103783 34.387321 160.241364
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69.040001 190.801010 69.143784 33.493626 159.779968
69.059998 201.023010 69.163773 32.862022 159.573944
69.080002 202.129013 69.183777 32.134468 159.386444
69.099998 195.992996 69.203773 31.336899 159.219360
69.119995 205.589005 69.223770 30.494997 159.074554
69.139999 218.379013 69.243767 29.633501 158.953888
69.159996 199.565002 69.263763 28.773333 158.859436
69.180000 202.647995 69.283768 27.934366 158.793243
69.199997 211.987991 69.303757 27.130144 158.757507
69.219994 198.718994 69.323753 26.368837 158.754486
69.239998 193.677017 69.343758 25.655233 158.786652
69.259995 185.820007 69.363754 24.990509 158.856171
69.279999 188.231003 69.383751 24.371344 158.965851
69.300003 191.664001 69.403755 23.790869 159.118378
69.320000 185.837006 69.423752 23.239691 159.316223
69.340004 189.751999 69.443748 22.707661 159.562439
69.360001 189.153015 69.463745 22.181227 159.859894
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69.400002 182.959991 69.503738 21.094038 160.621185
69.419998 205.462997 69.523735 20.512011 161.091400
69.440002 201.968994 69.543739 19.893229 161.626068
69.459999 188.403000 69.563736 19.239843 162.228271
69.480003 185.022003 69.583733 18.552164 162.902008
69.500000 179.721008 69.603729 17.836073 163.651154
69.519997 187.381012 69.623726 17.100597 164.479218
69.540001 185.186005 69.643723 16.355743 165.390594
69.559998 184.039993 69.663719 15.611697 166.389343
69.580002 179.725006 69.683723 14.877334 167.480377
69.599998 193.327011 69.703720 14.159917 168.667206
69.619995 196.595001 69.723701 13.465981 169.954071
69.639999 191.525009 69.743706 12.796673 171.347961
69.659996 188.011993 69.763702 12.154958 172.852020
69.680000 174.016998 69.783699 11.541007 174.471771
69.699997 170.287003 69.803696 10.955075 176.212494
69.719994 199.891998 69.823692 10.397127 178.079712
69.739998 204.490997 69.843689 9.868338 180.079346
69.759995 193.899002 69.863686 9.368267 182.216492
69.779999 198.444992 69.883690 8.898100 184.498444
69.800003 197.221008 69.903694 8.457791 186.930389
69.820000 177.597000 69.923683 8.047506 189.516693
69.840004 194.649002 69.943687 7.665799 192.268158
69.860001 180.707993 69.963684 7.312033 195.188049
69.880005 180.395004 69.983681 6.984243 198.285187
69.900002 188.985992 70.003677 6.680352 201.565399
69.919998 206.602005 70.023674 6.398070 205.036804
69.940002 206.083008 70.043671 6.135050 208.706909
