# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2b68mg
_database_code_depnum_ccdc_archive 'CCDC 2150985'
loop_
_audit_author_name
_audit_author_address
'Palash Sanphui'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           'MRIA, SHELXL-97'
_chemical_name_systematic        Dexamethasone-catechol
_chemical_name_common            ?
_chemical_melting_point          400
_chemical_formula_moiety         'C22 H29 F O5, C6 H6 O2'
_chemical_formula_sum            'C28 H35 F O7'
_chemical_formula_weight         502.56
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   17.0244(17)
_cell_length_b                   6.1202(8)
_cell_length_c                   12.0725(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.824(17)
_cell_angle_gamma                90.00
_cell_volume                     1231.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    855
_cell_measurement_theta_min      2.654
_cell_measurement_theta_max      39.995

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

#The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
; 
thin layer on the non-diffracting silicon plate
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     'no specific habit'
_pd_char_colour                  colorless # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen. 
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.



_pd_prep_cool_rate               ?
_pd_prep_pressure                101
_pd_prep_temperature             295(2)


_exptl_special_details           
; 
 ? 
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
;
 M.V.Lomonosov Moscow State University
 Department of Chemistry
 Leninsky Gory, 1-3
 Moscow 119991, 
 Russian Federation
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu

_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_measurement_device       'Huber G670 Guinier'
_diffrn_detector_type            'Image plate'



_diffrn_reflns_number            ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?


_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;
# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.5406

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7601
_pd_meas_2theta_range_min        4.00
_pd_meas_2theta_range_max        80.00
_pd_meas_2theta_range_inc        0.01

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_reduction        DataCollector
_computing_structure_solution    'simulated annealing (Zhukov et al., 2001)'
_computing_structure_refinement  MRIA
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'MRIA, SHELXL97 (Sheldrick, 2008)'

#==============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_pref_orient_corr     
;
March-Dollase (1986),
direction of preferred orientation [100],
texture parameter r = 0.975(11).
;

_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'

_pd_proc_ls_prof_R_factor        0.0265
_pd_proc_ls_prof_wR_factor       0.0347
_pd_proc_ls_prof_wR_expected     0.0192

_refine_special_details          
; 
?
;

_refine_ls_R_I_factor            0.0711
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     138
_refine_ls_number_restraints     131
_refine_ls_number_constraints    34

# The following item is the same as CHI, the square root of 'CHI squared = 3.258'
_refine_ls_goodness_of_fit_all   1.805

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        4.00
_pd_proc_2theta_range_max        80.00
_pd_proc_2theta_range_inc        0.01

_pd_proc_wavelength              1.5406

_pd_block_diffractogram_id       DEX-CAT_pattern # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     ?

#==============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.8589(3) 0.2145(10) 0.7846(4) 0.069(1) Uiso 1 1 d . . .
O1 O 0.7239(3) -0.1678(11) 1.2430(4) 0.069(1) Uiso 1 1 d . . .
O2 O 0.6466(4) 0.1949(12) 1.2674(5) 0.069(1) Uiso 1 1 d . . .
H2 H 0.6463 0.0712 1.2937 0.104 Uiso 1 1 d . . .
O3 O 0.8577(3) 0.1786(10) 1.1510(4) 0.069(1) Uiso 1 1 d . . .
H3 H 0.8759 0.1911 1.2190 0.104 Uiso 1 1 calc . . .
O4 O 0.6648(3) 0.0140(12) 0.7715(4) 0.069(1) Uiso 1 1 d . . .
H4 H 0.6265 0.0768 0.7894 0.104 Uiso 1 1 d . . .
O5 O 0.8851(3) 0.3039(11) 0.3829(5) 0.069(1) Uiso 1 1 d . . .
O6 O 0.5095(4) 0.7967(11) 1.4779(5) 0.087(2) Uiso 1 1 d . . .
H6 H 0.4830 0.8912 1.5016 0.131 Uiso 1 1 calc . . .
O7 O 0.5841(4) 0.5017(12) 1.3706(5) 0.087(2) Uiso 1 1 d . . .
H7 H 0.6037 0.4253 1.3275 0.131 Uiso 1 1 calc . . .
C1 C 0.7061(5) 0.2075(18) 1.2019(7) 0.069(1) Uiso 1 1 d . . .
H1A H 0.7464 0.3135 1.2353 0.083 Uiso 1 1 calc . . .
H1B H 0.6820 0.2569 1.1262 0.083 Uiso 1 1 calc . . .
C2 C 0.7455(5) -0.0118(17) 1.1951(7) 0.069(1) Uiso 1 1 d . . .
C3 C 0.8135(5) -0.0215(18) 1.1300(7) 0.069(1) Uiso 1 1 d . . .
C4 C 0.8699(5) -0.2243(15) 1.1574(7) 0.069(1) Uiso 1 1 d . . .
H4A H 0.8369 -0.3515 1.1668 0.083 Uiso 1 1 calc . . .
C5 C 0.9342(5) -0.1996(16) 1.2635(6) 0.069(1) Uiso 1 1 d . . .
H5A H 0.9094 -0.1787 1.3274 0.104 Uiso 1 1 calc . . .
H5B H 0.9671 -0.0754 1.2558 0.104 Uiso 1 1 calc . . .
H5C H 0.9668 -0.3288 1.2746 0.104 Uiso 1 1 calc . . .
C6 C 0.9044(5) -0.2590(18) 1.0485(7) 0.069(1) Uiso 1 1 d . . .
H6A H 0.9614 -0.2268 1.0633 0.083 Uiso 1 1 calc . . .
H6B H 0.8963 -0.4086 1.0221 0.083 Uiso 1 1 calc . . .
C7 C 0.8582(5) -0.1010(18) 0.9611(7) 0.069(1) Uiso 1 1 d . . .
H7A H 0.8903 0.0332 0.9702 0.083 Uiso 1 1 calc . . .
C8 C 0.7807(5) -0.0405(16) 1.0002(7) 0.069(1) Uiso 1 1 d . . .
C9 C 0.7151(5) -0.2185(14) 0.9772(7) 0.069(1) Uiso 1 1 d . . .
H9A H 0.7352 -0.3504 1.0159 0.104 Uiso 1 1 calc . . .
H9B H 0.7005 -0.2462 0.8974 0.104 Uiso 1 1 calc . . .
H9C H 0.6688 -0.1696 1.0041 0.104 Uiso 1 1 calc . . .
C10 C 0.7499(5) 0.1722(17) 0.9391(6) 0.069(1) Uiso 1 1 d . . .
H10A H 0.7892 0.2871 0.9619 0.083 Uiso 1 1 calc . . .
H10B H 0.7005 0.2157 0.9612 0.083 Uiso 1 1 calc . . .
C11 C 0.7344(5) 0.1447(17) 0.8095(7) 0.069(1) Uiso 1 1 d . . .
H11 H 0.7251 0.2894 0.7745 0.083 Uiso 1 1 calc . . .
C12 C 0.8041(5) 0.0337(19) 0.7663(6) 0.069(1) Uiso 1 1 d . . .
C13 C 0.8456(5) -0.1556(18) 0.8361(7) 0.069(1) Uiso 1 1 d . . .
H13 H 0.8093 -0.2813 0.8222 0.083 Uiso 1 1 calc . . .
C14 C 0.9231(5) -0.2206(17) 0.7997(7) 0.069(1) Uiso 1 1 d . . .
H14A H 0.9437 -0.3540 0.8384 0.083 Uiso 1 1 calc . . .
H14B H 0.9629 -0.1068 0.8219 0.083 Uiso 1 1 calc . . .
C15 C 0.9101(5) -0.2565(15) 0.6712(7) 0.069(1) Uiso 1 1 d . . .
H15A H 0.9616 -0.2785 0.6503 0.083 Uiso 1 1 calc . . .
H15B H 0.8781 -0.3871 0.6508 0.083 Uiso 1 1 calc . . .
C16 C 0.8685(5) -0.0653(16) 0.6074(6) 0.069(1) Uiso 1 1 d . . .
C17 C 0.7889(5) -0.0005(18) 0.6351(7) 0.069(1) Uiso 1 1 d . . .
C19 C 0.7540(5) 0.2025(17) 0.5727(6) 0.069(1) Uiso 1 1 d . . .
H19 H 0.7081 0.2625 0.5911 0.083 Uiso 1 1 calc . . .
C18 C 0.7265(5) -0.1841(16) 0.5904(7) 0.069(1) Uiso 1 1 d . . .
H18A H 0.7446 -0.3200 0.6265 0.104 Uiso 1 1 calc . . .
H18B H 0.7211 -0.1988 0.5100 0.104 Uiso 1 1 calc . . .
H18C H 0.6755 -0.1462 0.6072 0.104 Uiso 1 1 calc . . .
C20 C 0.7851(5) 0.3012(15) 0.4926(7) 0.069(1) Uiso 1 1 d . . .
H20 H 0.7584 0.4201 0.4541 0.083 Uiso 1 1 calc . . .
C21 C 0.8596(5) 0.2270(18) 0.4644(7) 0.069(1) Uiso 1 1 d . . .
C22 C 0.8988(5) 0.0374(19) 0.5260(6) 0.069(1) Uiso 1 1 d . . .
H22 H 0.9462 -0.0145 0.5086 0.083 Uiso 1 1 calc . . .
C23 C 0.4999(5) 0.8157(18) 1.3634(7) 0.087(2) Uiso 1 1 d . . .
C24 C 0.5394(5) 0.6618(17) 1.3110(7) 0.087(2) Uiso 1 1 d . . .
C25 C 0.5337(5) 0.6729(18) 1.1960(7) 0.087(2) Uiso 1 1 d . . .
H25 H 0.5621 0.5744 1.1606 0.104 Uiso 1 1 calc . . .
C26 C 0.4864(5) 0.8282(17) 1.1332(7) 0.087(2) Uiso 1 1 d . . .
H26 H 0.4802 0.8287 1.0548 0.104 Uiso 1 1 calc . . .
C27 C 0.4482(5) 0.9829(19) 1.1852(7) 0.087(2) Uiso 1 1 d . . .
H27 H 0.4194 1.0948 1.1431 0.104 Uiso 1 1 calc . . .
C28 C 0.4527(5) 0.9714(19) 1.3021(7) 0.087(2) Uiso 1 1 d . . .
H28 H 0.4239 1.0687 1.3375 0.104 Uiso 1 1 calc . . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C12 1.435(12) . ?
O1 C2 1.212(12) . ?
O2 C1 1.409(11) . ?
O2 H2 0.8212 . ?
O3 C3 1.432(12) . ?
O3 H3 0.8201 . ?
O4 C11 1.426(11) . ?
O4 H4 0.8229 . ?
O5 C21 1.246(11) . ?
O6 C23 1.363(10) . ?
O6 H6 0.8200 . ?
O7 C24 1.354(11) . ?
O7 H7 0.8202 . ?
C1 C2 1.510(15) . ?
C1 H1A 0.9699 . ?
C1 H1B 0.9698 . ?
C2 C3 1.528(13) . ?
C3 C8 1.556(11) . ?
C3 C4 1.563(13) . ?
C4 C5 1.512(11) . ?
C4 C6 1.560(13) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9604 . ?
C5 H5C 0.9598 . ?
C6 C7 1.525(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9701 . ?
C7 C13 1.517(12) . ?
C7 C8 1.535(13) . ?
C7 H7A 0.9801 . ?
C8 C10 1.534(13) . ?
C8 C9 1.544(13) . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9602 . ?
C9 H9C 0.9601 . ?
C10 C11 1.542(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9701 . ?
C11 C12 1.547(13) . ?
C11 H11 0.9800 . ?
C12 C13 1.519(14) . ?
C12 C17 1.566(11) . ?
C13 C14 1.526(14) . ?
C13 H13 0.9801 . ?
C14 C15 1.537(12) . ?
C14 H14A 0.9701 . ?
C14 H14B 0.9699 . ?
C15 C16 1.497(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C22 1.355(13) . ?
C16 C17 1.514(13) . ?
C17 C19 1.510(14) . ?
C17 C18 1.564(13) . ?
C19 C20 1.338(13) . ?
C19 H19 0.9301 . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9599 . ?
C18 H18C 0.9600 . ?
C20 C21 1.452(13) . ?
C20 H20 0.9298 . ?
C21 C22 1.463(14) . ?
C22 H22 0.9298 . ?
C23 C28 1.362(14) . ?
C23 C24 1.383(14) . ?
C24 C25 1.374(12) . ?
C25 C26 1.370(13) . ?
C25 H25 0.9298 . ?
C26 C27 1.372(14) . ?
C26 H26 0.9298 . ?
C27 C28 1.399(12) . ?
C27 H27 0.9299 . ?
C28 H28 0.9302 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 H2 109.3 . . ?
C3 O3 H3 109.5 . . ?
C11 O4 H4 107.7 . . ?
C23 O6 H6 109.5 . . ?
C24 O7 H7 109.5 . . ?
O2 C1 C2 111.1(8) . . ?
O2 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
O2 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C1 119.5(8) . . ?
O1 C2 C3 123.4(9) . . ?
C1 C2 C3 117.0(8) . . ?
O3 C3 C2 107.6(8) . . ?
O3 C3 C8 108.0(7) . . ?
C2 C3 C8 111.6(7) . . ?
O3 C3 C4 111.3(7) . . ?
C2 C3 C4 114.8(8) . . ?
C8 C3 C4 103.4(7) . . ?
C5 C4 C6 113.3(7) . . ?
C5 C4 C3 114.0(7) . . ?
C6 C4 C3 104.5(7) . . ?
C5 C4 H4A 108.3 . . ?
C6 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.4 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C4 105.5(7) . . ?
C7 C6 H6A 110.6 . . ?
C4 C6 H6A 110.7 . . ?
C7 C6 H6B 110.6 . . ?
C4 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C13 C7 C6 119.8(9) . . ?
C13 C7 C8 113.8(7) . . ?
C6 C7 C8 107.1(7) . . ?
C13 C7 H7A 104.9 . . ?
C6 C7 H7A 104.9 . . ?
C8 C7 H7A 104.9 . . ?
C10 C8 C7 106.7(8) . . ?
C10 C8 C9 110.4(7) . . ?
C7 C8 C9 114.2(8) . . ?
C10 C8 C3 115.9(8) . . ?
C7 C8 C3 100.0(6) . . ?
C9 C8 C3 109.3(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 111.5(8) . . ?
C8 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C8 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O4 C11 C10 110.2(7) . . ?
O4 C11 C12 106.8(8) . . ?
C10 C11 C12 114.0(6) . . ?
O4 C11 H11 108.5 . . ?
C10 C11 H11 108.6 . . ?
C12 C11 H11 108.6 . . ?
F1 C12 C13 106.8(6) . . ?
F1 C12 C11 97.4(8) . . ?
C13 C12 C11 116.7(7) . . ?
F1 C12 C17 103.1(7) . . ?
C13 C12 C17 114.9(9) . . ?
C11 C12 C17 114.9(7) . . ?
C7 C13 C12 109.8(8) . . ?
C7 C13 C14 112.9(7) . . ?
C12 C13 C14 111.7(8) . . ?
C7 C13 H13 107.4 . . ?
C12 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C13 C14 C15 111.9(7) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 111.3(8) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C22 C16 C15 121.7(8) . . ?
C22 C16 C17 122.0(8) . . ?
C15 C16 C17 116.2(8) . . ?
C19 C17 C16 112.6(8) . . ?
C19 C17 C18 104.4(7) . . ?
C16 C17 C18 108.1(8) . . ?
C19 C17 C12 111.2(8) . . ?
C16 C17 C12 106.8(6) . . ?
C18 C17 C12 113.9(8) . . ?
C20 C19 C17 124.0(8) . . ?
C20 C19 H19 118.0 . . ?
C17 C19 H19 118.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 C21 121.5(8) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.2 . . ?
O5 C21 C20 122.0(8) . . ?
O5 C21 C22 120.3(8) . . ?
C20 C21 C22 117.3(8) . . ?
C16 C22 C21 122.3(8) . . ?
C16 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C28 C23 O6 123.0(9) . . ?
C28 C23 C24 121.0(8) . . ?
O6 C23 C24 115.9(8) . . ?
O7 C24 C25 119.2(9) . . ?
O7 C24 C23 121.5(7) . . ?
C25 C24 C23 119.2(9) . . ?
C26 C25 C24 120.4(9) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.4(8) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.6(9) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.2(9) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A

O2 H2 O1 0.82 2.14 2.628(10) 118 .
O3 H3 O5 0.82 2.07 2.848(8) 158 1_556
O6 H6 O6 0.82 2.49 3.134(10) 136 2_658
O6 H6 O7 0.82 2.21 2.942(9) 149 2_658
O7 H7 O2 0.82 1.81 2.599(10) 162 .


_refine_diff_density_max         0.32
_refine_diff_density_min         -0.26
_refine_diff_density_rms         0.18
_exptl_crystal_colour            Colorless
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2162447'
loop_
_audit_author_name
_audit_author_address
'Palash Sanphui'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           'MRIA, SHELXL-97'
_chemical_name_systematic        Dexamethasone-resorcinol
_chemical_name_common            ?
_chemical_melting_point          409-412
_chemical_formula_moiety         'C22 H29 F O5, C6 H6 O2'
_chemical_formula_sum            'C28 H35 F O7'
_chemical_formula_weight         502.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.9956(17)
_cell_length_b                   6.1135(8)
_cell_length_c                   12.1422(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.900(17)
_cell_angle_gamma                90.00
_cell_volume                     1238.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    859
_cell_measurement_theta_min      3.685
_cell_measurement_theta_max      39.998

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

#The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
; 
thin layer on the non-diffracting silicon plate
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     'no specific habit'
_pd_char_colour                  colorless # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen. 
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.



_pd_prep_cool_rate               ?
_pd_prep_pressure                101
_pd_prep_temperature             295(2)


_exptl_special_details           
; 
 ? 
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
;
 ???
 India
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu

_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       Empyrean
_diffrn_detector_type            ?



_diffrn_reflns_number            ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?


_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;
# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7401
_pd_meas_2theta_range_min        6.00
_pd_meas_2theta_range_max        80.00
_pd_meas_2theta_range_inc        0.01

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_reduction        DataCollector
_computing_structure_solution    'simulated annealing (Zhukov et al., 2001)'
_computing_structure_refinement  MRIA
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'MRIA, SHELXL97 (Sheldrick, 2008)'

#==============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_pref_orient_corr     
;
March-Dollase (1986),
direction of preferred orientation [100],
texture parameter r = 0.932(13).
;

_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'

_pd_proc_ls_prof_R_factor        0.0213
_pd_proc_ls_prof_wR_factor       0.0279
_pd_proc_ls_prof_wR_expected     0.0133

_refine_special_details          
; 
Two-phase bond-restrained Rietveld refinement was used.
;

_refine_ls_R_I_factor            0.0424
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     138
_refine_ls_number_restraints     131
_refine_ls_number_constraints    34

# The following item is the same as CHI, the square root of 'CHI squared = 4.395'
_refine_ls_goodness_of_fit_all   2.0965

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        6.00
_pd_proc_2theta_range_max        80.00
_pd_proc_2theta_range_inc        0.01

_pd_proc_wavelength              1.5418

_pd_block_diffractogram_id       DEX-RES_pattern # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     ?

#==============================================================================


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7900(4) 0.2237 0.2866(7) 0.065(11) Uiso 1 1 d . . .
H1A H 0.7481 0.3247 0.2537 0.078 Uiso 1 1 calc . . .
H1B H 0.8130 0.2767 0.3611 0.078 Uiso 1 1 calc . . .
C2 C 0.7530(5) -0.003(2) 0.2965(7) 0.065(11) Uiso 1 1 d . . .
C3 C 0.6857(5) -0.016(2) 0.3627(7) 0.065(11) Uiso 1 1 d . . .
C4 C 0.6282(5) -0.216(2) 0.3344(7) 0.065(11) Uiso 1 1 d . . .
H4C H 0.6602 -0.3414 0.3179 0.078 Uiso 1 1 calc . . .
C5 C 0.5618(4) -0.181(2) 0.2342(6) 0.065(11) Uiso 1 1 d . . .
H5A H 0.5705 -0.0448 0.1986 0.098 Uiso 1 1 calc R . .
H5B H 0.5112 -0.1757 0.2584 0.098 Uiso 1 1 calc R . .
H5C H 0.5615 -0.2985 0.1819 0.098 Uiso 1 1 calc R . .
C6 C 0.5978(5) -0.267(2) 0.4457(8) 0.065(11) Uiso 1 1 d . . .
H6A H 0.5403 -0.2468 0.4355 0.078 Uiso 1 1 calc . . .
H6B H 0.6105 -0.4169 0.4695 0.078 Uiso 1 1 calc . . .
C7 C 0.6416(5) -0.106(2) 0.5316(7) 0.065(11) Uiso 1 1 d . . .
H7C H 0.6099 0.0278 0.5160 0.078 Uiso 1 1 calc . . .
C8 C 0.7200(5) -0.050(2) 0.4918(7) 0.065(11) Uiso 1 1 d . . .
C9 C 0.7829(5) -0.233(2) 0.5062(7) 0.065(11) Uiso 1 1 d . . .
H9A H 0.8294 -0.1834 0.4793 0.098 Uiso 1 1 calc . . .
H9B H 0.7610 -0.3591 0.4642 0.098 Uiso 1 1 calc . . .
H9C H 0.7976 -0.2705 0.5841 0.098 Uiso 1 1 calc . . .
C10 C 0.7547(5) 0.160(2) 0.5533(7) 0.065(11) Uiso 1 1 d . . .
H10A H 0.8063 0.1909 0.5339 0.078 Uiso 1 1 calc . . .
H10B H 0.7193 0.2814 0.5278 0.078 Uiso 1 1 calc . . .
C11 C 0.7649(5) 0.141(2) 0.6805(8) 0.065(11) Uiso 1 1 d . . .
H11 H 0.7712 0.2897 0.7104 0.078 Uiso 1 1 calc . . .
C12 C 0.6940(5) 0.037(2) 0.7250(7) 0.065(11) Uiso 1 1 d . . .
C13 C 0.6466(5) -0.139(2) 0.6544(7) 0.065(11) Uiso 1 1 d . . .
H13 H 0.6825 -0.2651 0.6696 0.078 Uiso 1 1 calc . . .
C14 C 0.5736(5) -0.219(2) 0.6926(8) 0.065(11) Uiso 1 1 d . . .
H14A H 0.5572 -0.3561 0.6550 0.078 Uiso 1 1 calc . . .
H14B H 0.5307 -0.1144 0.6698 0.078 Uiso 1 1 calc . . .
C15 C 0.5843(5) -0.255(2) 0.8207(7) 0.065(11) Uiso 1 1 d . . .
H15A H 0.5321 -0.2713 0.8412 0.078 Uiso 1 1 calc . . .
H15B H 0.6143 -0.3885 0.8412 0.078 Uiso 1 1 calc . . .
C16 C 0.6278(5) -0.066(2) 0.8841(7) 0.065(11) Uiso 1 1 d . . .
C17 C 0.7067(5) 0.003(2) 0.8542(8) 0.065(11) Uiso 1 1 d . . .
C18 C 0.7690(5) -0.186(2) 0.8987(8) 0.065(11) Uiso 1 1 d . . .
H18A H 0.8203 -0.1505 0.8816 0.098 Uiso 1 1 calc . . .
H18B H 0.7505 -0.3219 0.8630 0.098 Uiso 1 1 calc . . .
H18C H 0.7737 -0.2011 0.9784 0.098 Uiso 1 1 calc . . .
C19 C 0.7439(6) 0.200(2) 0.9203(8) 0.065(11) Uiso 1 1 d . . .
H19 H 0.7919 0.2545 0.9055 0.078 Uiso 1 1 calc . . .
C20 C 0.7109(5) 0.300(2) 0.9994(7) 0.065(11) Uiso 1 1 d . . .
H20 H 0.7365 0.4205 1.0369 0.078 Uiso 1 1 calc . . .
C21 C 0.6363(5) 0.223(2) 1.0273(7) 0.065(11) Uiso 1 1 d . . .
C22 C 0.5994(5) 0.030(2) 0.9682(7) 0.065(11) Uiso 1 1 d . . .
H22 H 0.5543 -0.0300 0.9898 0.078 Uiso 1 1 calc . . .
O1 O 0.7807(3) -0.1567(14) 0.2525(5) 0.065(11) Uiso 1 1 d . . .
O2 O 0.8489(4) 0.2213(13) 0.2218(5) 0.065(11) Uiso 1 1 d . . .
H2 H 0.8525 0.0971 0.1971 0.098 Uiso 1 1 d . . .
O3 O 0.6422(3) 0.1870(12) 0.3505(5) 0.065(11) Uiso 1 1 d . . .
H3 H 0.6235 0.2081 0.2840 0.098 Uiso 1 1 d . . .
O4 O 0.8356(4) 0.0266(15) 0.7266(6) 0.065(11) Uiso 1 1 d . . .
H4 H 0.8730 0.1132 0.7384 0.098 Uiso 1 1 d . . .
O5 O 0.6050(4) 0.3069(16) 1.1014(5) 0.065(11) Uiso 1 1 d . . .
F1 F 0.6360(3) 0.2560(12) 0.6977(5) 0.065(11) Uiso 1 1 d . . .
C23 C 1.0045(5) 0.794(2) 0.3461(7) 0.073(2) Uiso 1 1 d . . .
C24 C 0.9661(5) 0.646(2) 0.2694(7) 0.073(2) Uiso 1 1 d . . .
H24 H 0.9402 0.5256 0.2929 0.088 Uiso 1 1 calc . . .
C25 C 0.9664(5) 0.677(2) 0.1582(8) 0.073(2) Uiso 1 1 d . . .
C26 C 1.0058(5) 0.855(2) 0.1233(7) 0.073(2) Uiso 1 1 d . . .
H26 H 1.0054 0.8760 0.0473 0.088 Uiso 1 1 calc . . .
C27 C 1.0458(5) 1.002(2) 0.2010(7) 0.073(2) Uiso 1 1 d . . .
H27 H 1.0757 1.1151 0.1786 0.088 Uiso 1 1 calc . . .
C28 C 1.0406(5) 0.977(2) 0.3121(8) 0.073(2) Uiso 1 1 d . . .
H28 H 1.0615 1.0836 0.3641 0.088 Uiso 1 1 calc . . .
O6 O 0.9991(5) 0.7579(13) 0.4570(5) 0.073(2) Uiso 1 1 d . . .
H6 H 1.0236 0.8539 0.4964 0.110 Uiso 1 1 d . . .
O7 O 0.9258(3) 0.5341(16) 0.0824(5) 0.073(2) Uiso 1 1 d . . .
H7 H 0.8999 0.4463 0.1119 0.110 Uiso 1 1 d . . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.385(11) . ?
C1 C2 1.536(13) . ?
C1 H1A 0.9701 . ?
C1 H1B 0.9700 . ?
C2 O1 1.219(14) . ?
C2 C3 1.519(13) . ?
C3 O3 1.439(14) . ?
C3 C4 1.564(16) . ?
C3 C8 1.580(12) . ?
C4 C5 1.511(10) . ?
C4 C6 1.566(14) . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.523(16) . ?
C6 H6A 0.9702 . ?
C6 H6B 0.9701 . ?
C7 C13 1.491(13) . ?
C7 C8 1.539(13) . ?
C7 H7C 0.9804 . ?
C8 C9 1.533(15) . ?
C8 C10 1.545(16) . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9600 . ?
C10 C11 1.526(13) . ?
C10 H10A 0.9699 . ?
C10 H10B 0.9700 . ?
C11 O4 1.410(12) . ?
C11 C12 1.546(15) . ?
C11 H11 0.9799 . ?
C12 C13 1.510(16) . ?
C12 C17 1.557(13) . ?
C12 F1 1.657(14) . ?
C13 C14 1.488(14) . ?
C13 H13 0.9798 . ?
C14 C15 1.547(13) . ?
C14 H14A 0.9699 . ?
C14 H14B 0.9699 . ?
C15 C16 1.505(15) . ?
C15 H15A 0.9698 . ?
C15 H15B 0.9699 . ?
C16 C22 1.342(14) . ?
C16 C17 1.513(13) . ?
C17 C19 1.518(16) . ?
C17 C18 1.592(16) . ?
C18 H18A 0.9602 . ?
C18 H18B 0.9602 . ?
C18 H18C 0.9598 . ?
C19 C20 1.347(15) . ?
C19 H19 0.9302 . ?
C20 C21 1.450(13) . ?
C20 H20 0.9299 . ?
C21 O5 1.239(13) . ?
C21 C22 1.463(18) . ?
C22 H22 0.9301 . ?
O2 H2 0.8228 . ?
O3 H3 0.8200 . ?
O4 H4 0.8188 . ?
C23 C24 1.373(16) . ?
C23 C28 1.375(17) . ?
C23 O6 1.385(12) . ?
C24 C25 1.365(14) . ?
C24 H24 0.9301 . ?
C25 O7 1.361(13) . ?
C25 C26 1.384(17) . ?
C26 C27 1.383(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(13) . ?
C27 H27 0.9298 . ?
C28 H28 0.9299 . ?
O6 H6 0.8192 . ?
O7 H7 0.8183 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 C2 112.7(6) . . ?
O2 C1 H1A 109.1 . . ?
C2 C1 H1A 109.0 . . ?
O2 C1 H1B 109.1 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C3 125.7(11) . . ?
O1 C2 C1 117.6(8) . . ?
C3 C2 C1 116.7(9) . . ?
O3 C3 C2 108.9(9) . . ?
O3 C3 C4 111.5(7) . . ?
C2 C3 C4 115.3(9) . . ?
O3 C3 C8 107.6(8) . . ?
C2 C3 C8 111.0(7) . . ?
C4 C3 C8 102.3(8) . . ?
C5 C4 C3 113.8(9) . . ?
C5 C4 C6 113.9(7) . . ?
C3 C4 C6 105.1(8) . . ?
C5 C4 H4C 107.9 . . ?
C3 C4 H4C 107.9 . . ?
C6 C4 H4C 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C4 105.3(9) . . ?
C7 C6 H6A 110.7 . . ?
C4 C6 H6A 110.7 . . ?
C7 C6 H6B 110.7 . . ?
C4 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C13 C7 C6 121.8(10) . . ?
C13 C7 C8 117.0(7) . . ?
C6 C7 C8 105.6(8) . . ?
C13 C7 H7C 103.3 . . ?
C6 C7 H7C 103.3 . . ?
C8 C7 H7C 103.3 . . ?
C9 C8 C7 115.4(10) . . ?
C9 C8 C10 110.8(7) . . ?
C7 C8 C10 107.9(9) . . ?
C9 C8 C3 109.1(8) . . ?
C7 C8 C3 99.3(6) . . ?
C10 C8 C3 113.9(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 112.7(9) . . ?
C11 C10 H10A 109.1 . . ?
C8 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C8 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O4 C11 C10 111.4(8) . . ?
O4 C11 C12 108.8(9) . . ?
C10 C11 C12 116.0(7) . . ?
O4 C11 H11 106.7 . . ?
C10 C11 H11 106.7 . . ?
C12 C11 H11 106.7 . . ?
C13 C12 C11 117.4(8) . . ?
C13 C12 C17 115.7(10) . . ?
C11 C12 C17 116.0(7) . . ?
C13 C12 F1 103.2(6) . . ?
C11 C12 F1 94.2(8) . . ?
C17 C12 F1 105.9(8) . . ?
C14 C13 C7 117.6(7) . . ?
C14 C13 C12 116.4(9) . . ?
C7 C13 C12 113.3(10) . . ?
C14 C13 H13 102.0 . . ?
C7 C13 H13 102.0 . . ?
C12 C13 H13 102.0 . . ?
C13 C14 C15 114.4(7) . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 111.0(9) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.1 . . ?
C22 C16 C15 120.7(9) . . ?
C22 C16 C17 121.7(10) . . ?
C15 C16 C17 117.5(9) . . ?
C16 C17 C19 113.1(9) . . ?
C16 C17 C12 108.6(7) . . ?
C19 C17 C12 113.0(10) . . ?
C16 C17 C18 106.3(9) . . ?
C19 C17 C18 102.3(7) . . ?
C12 C17 C18 113.4(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.4 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 123.3(10) . . ?
C20 C19 H19 118.3 . . ?
C17 C19 H19 118.3 . . ?
C19 C20 C21 121.4(11) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
O5 C21 C20 123.5(11) . . ?
O5 C21 C22 119.1(9) . . ?
C20 C21 C22 117.3(9) . . ?
C16 C22 C21 122.8(9) . . ?
C16 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C1 O2 H2 109.2 . . ?
C3 O3 H3 109.5 . . ?
C11 O4 H4 109.0 . . ?
C24 C23 C28 120.9(9) . . ?
C24 C23 O6 116.3(10) . . ?
C28 C23 O6 122.5(10) . . ?
C25 C24 C23 119.2(11) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
O7 C25 C24 118.8(10) . . ?
O7 C25 C26 120.8(9) . . ?
C24 C25 C26 120.4(10) . . ?
C27 C26 C25 120.2(9) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 118.8(10) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C23 C28 C27 119.9(10) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 O6 H6 109.5 . . ?
C25 O7 H7 111.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A

O2 H2 O1 0.82 2.16 2.643(11) 118 .
O3 H3 O5 0.82 2.26 3.060(9) 164 1_554
O6 H6 O6 0.82 2.58 3.229(11) 137 2_756
O7 H7 O2 0.82 2.20 3.011(10) 168 .

_refine_diff_density_max         0.46
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.23
_exptl_crystal_colour            Colorless
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
####################################################################### 
# 
# 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-FormA
_database_code_depnum_ccdc_archive 'CCDC 2118348'
loop_
_audit_author_name
_audit_author_address
'Palash Sanphui'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Dexamethasone
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H29 F O5'
_chemical_formula_sum            'C22 H29 F O5'
_chemical_formula_weight         392.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.0514(4)
_cell_length_b                   12.2168(10)
_cell_length_c                   26.040(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1925.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.49

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31832
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4408
_reflns_number_gt                4207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1062P)²+0.1390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1668 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4408
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_restrained_S_all      1.312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.8702(3) 0.57492(14) 0.41397(6) 0.0400(4) Uani 1 1 d . . . . .
O3 O 0.8406(3) 0.93624(17) 0.40743(8) 0.0365(4) Uani 1 1 d . . . . .
H3 H 0.8501 0.9959 0.4217 0.055 Uiso 1 1 calc R U . . .
O4 O 0.6922(5) 0.6078(2) 0.28463(8) 0.0596(7) Uani 1 1 d . . . . .
H4 H 0.7752 0.6142 0.2599 0.089 Uiso 1 1 calc R U . . .
O1 O 0.5006(5) 1.0701(3) 0.32074(10) 0.0669(8) Uani 1 1 d . . . . .
O5 O 0.9395(5) 0.1676(2) 0.42799(13) 0.0653(8) Uani 1 1 d . . . . .
O2 O 0.8676(6) 1.1084(3) 0.26899(11) 0.0718(9) Uani 1 1 d . . . . .
H2 H 0.7404 1.1304 0.2656 0.108 Uiso 1 1 calc R U . . .
C13 C 0.5003(4) 0.6330(2) 0.40037(10) 0.0316(5) Uani 1 1 d . . . . .
H13 H 0.3746 0.6274 0.3768 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3990(6) 0.4560(2) 0.44611(11) 0.0424(7) Uani 1 1 d . . . . .
H15A H 0.3820 0.4243 0.4800 0.051 Uiso 1 1 calc R U . . .
H15B H 0.2631 0.4432 0.4273 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5554(4) 0.7534(2) 0.40783(9) 0.0289(5) Uani 1 1 d . . . . .
H7 H 0.6861 0.7559 0.4300 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8324(5) 0.7571(2) 0.33833(11) 0.0377(6) Uani 1 1 d . . . . .
H10A H 0.9495 0.7708 0.3629 0.045 Uiso 1 1 calc R U . . .
H10B H 0.8754 0.7905 0.3060 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3832(5) 0.8280(2) 0.43273(10) 0.0362(6) Uani 1 1 d . . . . .
H6A H 0.3977 0.8268 0.4698 0.043 Uiso 1 1 calc R U . . .
H6B H 0.2351 0.8047 0.4237 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4360(5) 0.5792(2) 0.45130(10) 0.0382(6) Uani 1 1 d . . . . .
H14A H 0.5520 0.5922 0.4763 0.046 Uiso 1 1 calc R U . . .
H14B H 0.3018 0.6130 0.4641 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4355(5) 0.8078(3) 0.31649(10) 0.0427(7) Uani 1 1 d . . . . .
H9A H 0.3950 0.7331 0.3100 0.064 Uiso 1 1 calc R U . . .
H9B H 0.4877 0.8407 0.2853 0.064 Uiso 1 1 calc R U . . .
H9C H 0.3090 0.8473 0.3288 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5864(5) 0.4000(2) 0.41890(11) 0.0378(6) Uani 1 1 d . . . . .
C12 C 0.6993(5) 0.5731(2) 0.37618(9) 0.0322(5) Uani 1 1 d . . . . .
C3 C 0.6411(4) 0.9321(2) 0.37812(9) 0.0310(5) Uani 1 1 d . . . . .
C17 C 0.6512(5) 0.4486(2) 0.36726(10) 0.0351(6) Uani 1 1 d . . . . .
C4 C 0.4302(4) 0.9442(2) 0.41155(10) 0.0330(6) Uani 1 1 d . . . . .
H4A H 0.3082 0.9633 0.3885 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8095(5) 0.6325(2) 0.33045(11) 0.0390(6) Uani 1 1 d . . . . .
H11 H 0.9589 0.6025 0.3267 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6204(4) 0.8114(2) 0.35737(9) 0.0302(5) Uani 1 1 d . . . . .
C22 C 0.6864(6) 0.3121(2) 0.43861(12) 0.0440(7) Uani 1 1 d . . . . .
H22 H 0.6416 0.2868 0.4706 0.053 Uiso 1 1 calc R U . . .
C20 C 0.9403(6) 0.3033(3) 0.36372(15) 0.0502(8) Uani 1 1 d . . . . .
H20 H 1.0575 0.2710 0.3463 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6570(5) 1.0171(2) 0.33525(10) 0.0397(6) Uani 1 1 d . . . . .
C18 C 0.4563(6) 0.4271(3) 0.32944(13) 0.0496(8) Uani 1 1 d . . . . .
H18A H 0.4289 0.3499 0.3272 0.074 Uiso 1 1 calc R U . . .
H18B H 0.4940 0.4548 0.2961 0.074 Uiso 1 1 calc R U . . .
H18C H 0.3260 0.4635 0.3417 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4430(6) 1.0323(3) 0.45223(13) 0.0462(7) Uani 1 1 d . . . . .
H5A H 0.3036 1.0375 0.4697 0.069 Uiso 1 1 calc R U . . .
H5B H 0.4769 1.1012 0.4363 0.069 Uiso 1 1 calc R U . . .
H5C H 0.5567 1.0142 0.4765 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8478(6) 0.3919(2) 0.34453(12) 0.0439(7) Uani 1 1 d . . . . .
H19 H 0.9088 0.4213 0.3148 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8627(6) 0.2544(2) 0.41193(13) 0.0466(7) Uani 1 1 d . . . . .
C1 C 0.8770(7) 1.0333(3) 0.30963(15) 0.0580(9) Uani 1 1 d . . . . .
H1A H 0.9828 1.0590 0.3349 0.070 Uiso 1 1 calc R U . . .
H1B H 0.9291 0.9635 0.2967 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C12 1.428(3) . ?
O3 C3 1.429(3) . ?
O3 H3 0.8200 . ?
O4 C11 1.421(4) . ?
O4 H4 0.8200 . ?
O1 C2 1.208(4) . ?
O5 C21 1.231(4) . ?
O2 C1 1.402(4) . ?
O2 H2 0.8200 . ?
C13 C7 1.521(4) . ?
C13 C14 1.530(3) . ?
C13 C12 1.543(4) . ?
C13 H13 0.9800 . ?
C15 C16 1.503(4) . ?
C15 C14 1.528(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C7 C6 1.528(4) . ?
C7 C8 1.544(3) . ?
C7 H7 0.9800 . ?
C10 C8 1.527(4) . ?
C10 C11 1.542(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 C4 1.549(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 C8 1.545(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 C22 1.334(4) . ?
C16 C17 1.521(4) . ?
C12 C11 1.546(4) . ?
C12 C17 1.567(4) . ?
C3 C2 1.528(3) . ?
C3 C4 1.552(4) . ?
C3 C8 1.576(4) . ?
C17 C19 1.499(4) . ?
C17 C18 1.559(4) . ?
C4 C5 1.513(4) . ?
C4 H4A 0.9800 . ?
C11 H11 0.9800 . ?
C22 C21 1.455(5) . ?
C22 H22 0.9300 . ?
C20 C19 1.317(5) . ?
C20 C21 1.467(5) . ?
C20 H20 0.9300 . ?
C2 C1 1.502(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C19 H19 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O3 H3 109.5 . . ?
C11 O4 H4 109.5 . . ?
C1 O2 H2 109.5 . . ?
C7 C13 C14 111.1(2) . . ?
C7 C13 C12 109.8(2) . . ?
C14 C13 C12 110.4(2) . . ?
C7 C13 H13 108.5 . . ?
C14 C13 H13 108.5 . . ?
C12 C13 H13 108.5 . . ?
C16 C15 C14 112.3(2) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C13 C7 C6 118.8(2) . . ?
C13 C7 C8 113.0(2) . . ?
C6 C7 C8 105.1(2) . . ?
C13 C7 H7 106.4 . . ?
C6 C7 H7 106.4 . . ?
C8 C7 H7 106.4 . . ?
C8 C10 C11 113.3(2) . . ?
C8 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C8 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C7 C6 C4 105.7(2) . . ?
C7 C6 H6A 110.6 . . ?
C4 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
C4 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
C15 C14 C13 112.5(2) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C16 C15 121.8(3) . . ?
C22 C16 C17 122.5(3) . . ?
C15 C16 C17 115.7(3) . . ?
F1 C12 C11 102.2(2) . . ?
F1 C12 C13 106.06(19) . . ?
C11 C12 C13 115.4(2) . . ?
F1 C12 C17 104.6(2) . . ?
C11 C12 C17 114.9(2) . . ?
C13 C12 C17 112.1(2) . . ?
O3 C3 C2 108.2(2) . . ?
O3 C3 C4 113.1(2) . . ?
C2 C3 C4 113.4(2) . . ?
O3 C3 C8 106.5(2) . . ?
C2 C3 C8 113.0(2) . . ?
C4 C3 C8 102.4(2) . . ?
C19 C17 C16 111.9(3) . . ?
C19 C17 C18 105.9(2) . . ?
C16 C17 C18 107.4(2) . . ?
C19 C17 C12 111.1(2) . . ?
C16 C17 C12 107.2(2) . . ?
C18 C17 C12 113.4(2) . . ?
C5 C4 C6 114.4(2) . . ?
C5 C4 C3 114.7(2) . . ?
C6 C4 C3 105.3(2) . . ?
C5 C4 H4A 107.4 . . ?
C6 C4 H4A 107.4 . . ?
C3 C4 H4A 107.4 . . ?
O4 C11 C10 111.5(3) . . ?
O4 C11 C12 109.4(2) . . ?
C10 C11 C12 113.5(2) . . ?
O4 C11 H11 107.4 . . ?
C10 C11 H11 107.4 . . ?
C12 C11 H11 107.4 . . ?
C10 C8 C9 111.9(2) . . ?
C10 C8 C7 106.9(2) . . ?
C9 C8 C7 112.9(2) . . ?
C10 C8 C3 116.8(2) . . ?
C9 C8 C3 108.7(2) . . ?
C7 C8 C3 99.08(19) . . ?
C16 C22 C21 122.5(3) . . ?
C16 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
O1 C2 C1 119.0(3) . . ?
O1 C2 C3 122.9(3) . . ?
C1 C2 C3 118.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C20 C19 C17 124.5(3) . . ?
C20 C19 H19 117.7 . . ?
C17 C19 H19 117.7 . . ?
O5 C21 C22 122.1(3) . . ?
O5 C21 C20 121.4(3) . . ?
C22 C21 C20 116.5(3) . . ?
O2 C1 C2 112.7(3) . . ?
O2 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O2 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.224


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
