# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_576_thirupathi
_database_code_depnum_ccdc_archive 'CCDC 2011157'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 Cl F3 N O7'
_chemical_formula_sum            'C27 H21 Cl F3 N O7'
_chemical_formula_weight         563.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H21 Cl F3 N O7'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5978(2)
_cell_length_b                   14.6190(2)
_cell_length_c                   13.9308(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.095(2)
_cell_angle_gamma                90
_cell_volume                     2465.33(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      79.4260
_cell_measurement_theta_min      4.6470
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16651
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.635
_diffrn_reflns_theta_min         3.766
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  27.00   0.50    4.00    --    0.00  77.00-150.00  114
  2  ω    -19.00  88.00   0.50    4.00    --    0.00  37.00 -90.00  214
  3  ω    -43.00  -8.00   0.50    4.00    --    0.00 -37.00  90.00   70
  4  ω     38.00  75.00   0.50    4.00    --    0.00  77.00-150.00   74
  5  ω     51.00  84.00   0.50   16.04    --  107.20 -61.00-120.00   66
  6  ω     26.00  53.00   0.50   16.04    --  107.20 -82.00-120.00   54
  7  ω    161.00 195.00   0.50   16.04    --  107.20  30.00 -90.00   68
  8  ω     89.00 140.00   0.50   16.04    --  107.20  30.00 -90.00  102
  9  ω     66.00 137.00   0.50   16.04    --  107.20 -82.00-120.00  142
 10  ω    135.00 197.00   0.50   16.04    --  107.20  45.00-120.00  124
 11  ω     26.00 132.00   0.50   16.04    --  107.20 -61.00  90.00  212
 12  ω    105.00 131.00   0.50   16.04    --  107.20 -61.00-120.00   52
 13  ω     18.00 137.00   0.50   16.04    --  107.20 -82.00 -60.00  238
 14  ω    101.00 127.00   0.50   16.04    --  107.20 -82.00 -30.00   52
 15  ω     85.00 110.00   0.50   16.04    --  107.20 -82.00-150.00   50
 16  ω    104.00 129.00   0.50   16.04    --  107.20 -82.00   0.00   50
 17  ω     83.00 187.00   0.50   16.04    --  107.20  15.00-150.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0126675000
_diffrn_orient_matrix_UB_12      0.1045709000
_diffrn_orient_matrix_UB_13      -0.0140412000
_diffrn_orient_matrix_UB_21      -0.0608729000
_diffrn_orient_matrix_UB_22      -0.0120974000
_diffrn_orient_matrix_UB_23      -0.1233521000
_diffrn_orient_matrix_UB_31      -0.1110139000
_diffrn_orient_matrix_UB_32      -0.0052437000
_diffrn_orient_matrix_UB_33      0.0043768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4646
_reflns_number_total             5206
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+2.0353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C3(H3), C6(H6), C25(H25), C26(H26), C5(H5)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.56283(6) 0.81062(4) 0.69691(5) 0.04118(19) Uani 1 1 d . . . . .
F1 F 0.66905(11) 0.60238(9) 0.18996(10) 0.0300(3) Uani 1 1 d . . . . .
F3 F 0.54301(12) 0.70404(11) 0.16303(11) 0.0411(4) Uani 1 1 d . . . . .
O7 O 0.81065(12) 0.69449(10) 0.58291(12) 0.0252(3) Uani 1 1 d . . . . .
F2 F 0.70915(15) 0.74388(11) 0.20868(12) 0.0446(4) Uani 1 1 d . . . . .
O3 O 0.81454(12) 0.78633(10) 0.41187(13) 0.0262(3) Uani 1 1 d . . . . .
O2 O 0.64791(13) 0.83401(11) 0.39109(13) 0.0302(4) Uani 1 1 d . . . . .
O6 O 0.71540(14) 0.45691(11) 0.32192(13) 0.0327(4) Uani 1 1 d . . . . .
O5 O 0.33213(13) 0.44960(12) 0.20673(14) 0.0333(4) Uani 1 1 d . . . . .
O4 O 0.26246(15) 0.50019(14) 0.31609(17) 0.0444(5) Uani 1 1 d . . . . .
O1 O 0.50487(14) 0.53524(14) 0.21851(14) 0.0395(4) Uani 1 1 d . . . . .
N1 N 0.43257(14) 0.54794(12) 0.34060(14) 0.0222(4) Uani 1 1 d . . . . .
C22 C 0.88773(16) 0.54783(14) 0.57831(16) 0.0214(4) Uani 1 1 d . . . . .
C23 C 0.85962(16) 0.47954(14) 0.50074(16) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.80788(16) 0.62368(14) 0.53674(16) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.75925(16) 0.50453(14) 0.40084(17) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.45702(17) 0.60432(14) 0.43160(16) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.72324(16) 0.59903(14) 0.42194(16) 0.0213(4) Uani 1 1 d . . . . .
C12 C 0.70926(17) 0.77609(15) 0.38821(16) 0.0240(4) Uani 1 1 d . . . . .
C15 C 0.33302(17) 0.49717(14) 0.28744(18) 0.0246(4) Uani 1 1 d . . . . .
C24 C 0.92291(18) 0.40031(15) 0.52038(18) 0.0255(4) Uani 1 1 d . . . . .
H24 H 0.903293 0.353197 0.467895 0.031 Uiso 1 1 calc R . . . .
C2 C 0.55238(17) 0.65617(15) 0.45686(16) 0.0232(4) Uani 1 1 d . . . . .
C9 C 0.67099(16) 0.67903(14) 0.34500(16) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.59841(16) 0.62714(14) 0.38198(16) 0.0223(4) Uani 1 1 d . . . . .
C27 C 0.98092(17) 0.54079(15) 0.67782(17) 0.0249(4) Uani 1 1 d . . . . .
H27 H 1.000027 0.587724 0.730459 0.030 Uiso 1 1 calc R . . . .
C7 C 0.51042(17) 0.56349(16) 0.30147(17) 0.0257(4) Uani 1 1 d . . . . .
C3 C 0.58581(18) 0.72054(16) 0.53935(18) 0.0282(5) Uani 1 1 d . . . . .
H3 H 0.648445 0.758230 0.556092 0.034 Uiso 1 1 calc R . . . .
C6 C 0.39755(19) 0.61221(16) 0.49024(19) 0.0284(5) Uani 1 1 d . . . . .
H6 H 0.333603 0.576012 0.472725 0.034 Uiso 1 1 calc R . . . .
C25 C 1.01581(18) 0.39295(16) 0.61972(19) 0.0287(5) Uani 1 1 d . . . . .
H25 H 1.060531 0.339700 0.635461 0.034 Uiso 1 1 calc R . . . .
C26 C 1.04490(17) 0.46232(17) 0.69707(18) 0.0281(5) Uani 1 1 d . . . . .
H26 H 1.109486 0.455681 0.763894 0.034 Uiso 1 1 calc R . . . .
C11 C 0.64698(18) 0.67887(16) 0.22573(18) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.52510(19) 0.72813(16) 0.59647(18) 0.0289(5) Uani 1 1 d . . . . .
C5 C 0.4338(2) 0.67408(16) 0.57474(19) 0.0315(5) Uani 1 1 d . . . . .
H5 H 0.396127 0.679384 0.617581 0.038 Uiso 1 1 calc R . . . .
C13 C 0.8593(2) 0.87918(16) 0.4353(2) 0.0319(5) Uani 1 1 d . . . . .
H13A H 0.875915 0.896936 0.509746 0.038 Uiso 1 1 calc R . . . .
H13B H 0.805722 0.923399 0.384492 0.038 Uiso 1 1 calc R . . . .
C16 C 0.22713(18) 0.41006(17) 0.12260(19) 0.0319(5) Uani 1 1 d . . . . .
C14 C 0.9628(2) 0.87759(18) 0.4225(2) 0.0367(5) Uani 1 1 d . . . . .
H14A H 0.944503 0.862295 0.347768 0.055 Uiso 1 1 calc GR . . . .
H14B H 1.013464 0.831534 0.470967 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.998029 0.937886 0.440420 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.1828(2) 0.3382(2) 0.1707(2) 0.0408(6) Uani 1 1 d . . . . .
H17A H 0.240621 0.293029 0.209664 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.119219 0.307725 0.112915 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.159892 0.367328 0.220638 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.2661(2) 0.3654(2) 0.0464(2) 0.0483(7) Uani 1 1 d . . . . .
H19A H 0.299163 0.412022 0.019488 0.072 Uiso 1 1 calc GR . . . .
H19B H 0.202935 0.337441 -0.014392 0.072 Uiso 1 1 calc GR . . . .
H19C H 0.321176 0.318296 0.085462 0.072 Uiso 1 1 calc GR . . . .
C18 C 0.1483(3) 0.4861(2) 0.0679(3) 0.0575(8) Uani 1 1 d . . . . .
H18A H 0.119730 0.509951 0.116078 0.086 Uiso 1 1 calc GR . . . .
H18B H 0.086909 0.463209 0.001600 0.086 Uiso 1 1 calc GR . . . .
H18C H 0.186543 0.535040 0.050217 0.086 Uiso 1 1 calc GR . . . .


_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
Cl1 C4 1.738(2) . ?
F1 C11 1.313(3) . ?
F3 C11 1.331(3) . ?
O7 C21 1.210(3) . ?
F2 C11 1.363(3) . ?
O3 C12 1.323(3) . ?
O3 C13 1.462(3) . ?
O2 C12 1.202(3) . ?
O6 C20 1.205(3) . ?
O5 C15 1.317(3) . ?
O5 C16 1.491(3) . ?
O4 C15 1.196(3) . ?
O1 C7 1.197(3) . ?
N1 C1 1.419(3) . ?
N1 C15 1.421(3) . ?
N1 C7 1.412(3) . ?
C22 C23 1.391(3) . ?
C22 C21 1.473(3) . ?
C22 C27 1.392(3) . ?
C23 C20 1.484(3) . ?
C23 C24 1.394(3) . ?
C21 C10 1.528(3) . ?
C20 C10 1.538(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.391(3) . ?
C10 C9 1.526(3) . ?
C10 C8 1.581(3) . ?
C12 C9 1.537(3) . ?
C24 C25 1.389(3) . ?
C2 C8 1.502(3) . ?
C2 C3 1.392(3) . ?
C9 C8 1.509(3) . ?
C9 C11 1.541(3) . ?
C8 C7 1.527(3) . ?
C27 C26 1.390(3) . ?
C3 C4 1.387(3) . ?
C6 C5 1.385(3) . ?
C25 C26 1.399(3) . ?
C4 C5 1.384(4) . ?
C13 C14 1.497(4) . ?
C16 C17 1.511(3) . ?
C16 C19 1.531(4) . ?
C16 C18 1.490(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
_geom_angle_publ_flag
C12 O3 C13 116.98(17) . . ?
C15 O5 C16 120.60(17) . . ?
C1 N1 C15 123.31(17) . . ?
C7 N1 C1 109.85(16) . . ?
C7 N1 C15 125.90(18) . . ?
C23 C22 C21 110.01(17) . . ?
C23 C22 C27 121.6(2) . . ?
C27 C22 C21 128.37(19) . . ?
C22 C23 C20 111.21(18) . . ?
C22 C23 C24 121.16(19) . . ?
C24 C23 C20 127.62(19) . . ?
O7 C21 C22 126.57(19) . . ?
O7 C21 C10 125.74(19) . . ?
C22 C21 C10 107.63(17) . . ?
O6 C20 C23 125.1(2) . . ?
O6 C20 C10 128.68(19) . . ?
C23 C20 C10 106.18(17) . . ?
C2 C1 N1 110.61(17) . . ?
C6 C1 N1 127.6(2) . . ?
C6 C1 C2 121.8(2) . . ?
C21 C10 C20 104.96(16) . . ?
C21 C10 C8 118.90(16) . . ?
C20 C10 C8 123.39(17) . . ?
C9 C10 C21 116.25(17) . . ?
C9 C10 C20 129.88(17) . . ?
C9 C10 C8 58.11(13) . . ?
O3 C12 C9 109.69(17) . . ?
O2 C12 O3 126.9(2) . . ?
O2 C12 C9 123.17(19) . . ?
O5 C15 N1 110.92(17) . . ?
O4 C15 O5 127.4(2) . . ?
O4 C15 N1 121.7(2) . . ?
C25 C24 C23 117.4(2) . . ?
C1 C2 C8 107.67(18) . . ?
C3 C2 C1 119.33(19) . . ?
C3 C2 C8 133.0(2) . . ?
C10 C9 C12 117.80(16) . . ?
C10 C9 C11 123.96(18) . . ?
C12 C9 C11 106.95(17) . . ?
C8 C9 C10 62.78(13) . . ?
C8 C9 C12 119.20(17) . . ?
C8 C9 C11 121.14(17) . . ?
C2 C8 C10 123.32(17) . . ?
C2 C8 C9 129.74(19) . . ?
C2 C8 C7 104.32(16) . . ?
C9 C8 C10 59.12(13) . . ?
C9 C8 C7 118.09(17) . . ?
C7 C8 C10 117.17(17) . . ?
C26 C27 C22 117.3(2) . . ?
O1 C7 N1 126.0(2) . . ?
O1 C7 C8 127.09(19) . . ?
N1 C7 C8 106.79(16) . . ?
C4 C3 C2 118.2(2) . . ?
C5 C6 C1 118.5(2) . . ?
C24 C25 C26 121.4(2) . . ?
C27 C26 C25 121.1(2) . . ?
F1 C11 F3 110.14(18) . . ?
F1 C11 F2 105.11(18) . . ?
F1 C11 C9 115.96(18) . . ?
F3 C11 F2 104.52(19) . . ?
F3 C11 C9 110.32(18) . . ?
F2 C11 C9 110.08(17) . . ?
C3 C4 Cl1 118.86(19) . . ?
C5 C4 Cl1 118.59(17) . . ?
C5 C4 C3 122.5(2) . . ?
C4 C5 C6 119.7(2) . . ?
O3 C13 C14 106.09(19) . . ?
O5 C16 C17 110.70(19) . . ?
O5 C16 C19 101.55(18) . . ?
C17 C16 C19 110.2(2) . . ?
C18 C16 O5 108.7(2) . . ?
C18 C16 C17 113.9(2) . . ?
C18 C16 C19 111.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# 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_exp_586-11580-015repeat
_database_code_depnum_ccdc_archive 'CCDC 2011158'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 F3 N3 O6'
_chemical_formula_sum            'C28 H26 F3 N3 O6'
_chemical_formula_weight         557.52
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H26 F3 N3 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.85320(10)
_cell_length_b                   13.7373(2)
_cell_length_c                   11.5286(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.761(2)
_cell_angle_gamma                90
_cell_volume                     1335.27(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      79.1850
_cell_measurement_theta_min      5.1330
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8109
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.581
_diffrn_reflns_theta_min         4.026
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  27.00   0.50    3.20    --    0.00  37.00   0.00   92
  2  ω    -29.00  22.00   0.50    3.20    --    0.00  77.00  60.00  102
  3  ω    -21.00  18.00   0.50    3.20    --    0.00 -37.00 150.00   78
  4  ω    -78.00 -42.00   0.50    3.20    --    0.00 -37.00 150.00   72
  5  ω     52.00  80.00   0.50    3.20    --    0.00  37.00   0.00   56
  6  ω     19.00 138.00   0.50   12.78    --  107.20 -82.00-150.00  238
  7  ω    160.00 186.00   0.50   12.78    --  107.20  30.00-150.00   52
  8  ω     22.00 140.00   0.50   12.78    --  107.20 -82.00  30.00  236
  9  ω     88.00 114.00   0.50   12.78    --  107.20 -82.00 -60.00   52
 10  ω     95.00 141.00   0.50   12.78    --  107.20  61.00   0.00   92
 11  ω     18.00 125.00   0.50   12.78    --  107.20 -30.00  30.00  214
 12  ω     93.00 153.00   0.50   12.78    --  107.20  61.00 -30.00  120
 13  ω     57.00 127.00   0.50   12.78    --  107.20 -30.00-180.00  140
 14  ω     74.00  99.00   0.50   12.78    --  107.20 -82.00-180.00   50
 15  ω     24.00  49.00   0.50   12.78    --  107.20 -30.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0654510000
_diffrn_orient_matrix_UB_12      0.0047257000
_diffrn_orient_matrix_UB_13      0.1401026000
_diffrn_orient_matrix_UB_21      -0.0162070000
_diffrn_orient_matrix_UB_22      -0.1112564000
_diffrn_orient_matrix_UB_23      0.0066744000
_diffrn_orient_matrix_UB_31      0.1698895000
_diffrn_orient_matrix_UB_32      -0.0123818000
_diffrn_orient_matrix_UB_33      -0.0071108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.732
_reflns_number_gt                4822
_reflns_number_total             4987
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1909 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+0.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0893
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C4(H4), C24(H24), C5(H5), C6(H6), C3(H3), C27(H27), C26(H26),
 C25(H25)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.52704(19) 0.67738(12) 0.73626(14) 0.0270(3) Uani 1 1 d . . . . .
F3 F 0.6653(2) 0.79153(11) 0.69022(16) 0.0299(4) Uani 1 1 d . . . . .
F2 F 0.43227(19) 0.75856(12) 0.56980(16) 0.0303(4) Uani 1 1 d . . . . .
O6 O 0.60515(19) 0.47523(12) 0.63033(14) 0.0167(3) Uani 1 1 d . . . . .
O4 O 0.2942(2) 0.46300(15) 0.13041(15) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.7144(2) 0.49087(14) 0.41868(15) 0.0216(4) Uani 1 1 d . . . . .
O3 O 0.8175(2) 0.73214(14) 0.49672(16) 0.0219(4) Uani 1 1 d . . . . .
O5 O 0.5609(2) 0.48108(15) 0.18216(15) 0.0241(4) Uani 1 1 d . . . . .
O2 O 0.5682(2) 0.70855(15) 0.37382(17) 0.0265(4) Uani 1 1 d . . . . .
N3 N 0.8729(2) 0.46863(15) 0.77808(18) 0.0167(4) Uani 1 1 d . . . . .
N1 N 0.4399(2) 0.50051(15) 0.32561(17) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.9949(2) 0.53649(17) 0.81434(18) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.3651(3) 0.54594(17) 0.4942(2) 0.0164(4) Uani 1 1 d . . . . .
C20 C 0.7508(3) 0.51031(18) 0.6929(2) 0.0156(4) Uani 1 1 d . . . . .
C23 C 0.8894(3) 0.37396(18) 0.8283(2) 0.0179(5) Uani 1 1 d . . . . .
C11 C 0.6708(3) 0.69882(18) 0.4699(2) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.5428(3) 0.54810(17) 0.5339(2) 0.0157(4) Uani 1 1 d . . . . .
C28 C 0.7640(3) 0.30818(19) 0.7927(2) 0.0202(5) Uani 1 1 d . . . . .
H28 H 0.666744 0.326728 0.734642 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4222(3) 0.47890(18) 0.2027(2) 0.0169(4) Uani 1 1 d . . . . .
C19 C 0.7865(3) 0.60232(17) 0.6709(2) 0.0164(5) Uani 1 1 d . . . . .
C7 C 0.5828(3) 0.50992(18) 0.4200(2) 0.0167(4) Uani 1 1 d . . . . .
C21 C 0.9428(3) 0.61753(18) 0.7500(2) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.3099(3) 0.51808(17) 0.3722(2) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.5646(3) 0.71850(19) 0.6431(2) 0.0219(5) Uani 1 1 d . . . . .
C4 C 0.0991(3) 0.5475(2) 0.5028(2) 0.0219(5) Uani 1 1 d . . . . .
H4 H 0.025521 0.556293 0.547086 0.026 Uiso 1 1 calc R . . . .
C24 C 1.0324(3) 0.3469(2) 0.9139(2) 0.0238(5) Uani 1 1 d . . . . .
H24 H 1.117952 0.391749 0.938764 0.029 Uiso 1 1 calc R . . . .
C9 C 0.6434(3) 0.64547(18) 0.5792(2) 0.0170(5) Uani 1 1 d . . . . .
C5 C 0.0453(3) 0.5232(2) 0.3803(2) 0.0225(5) Uani 1 1 d . . . . .
H5 H -0.065638 0.517738 0.341372 0.027 Uiso 1 1 calc R . . . .
C6 C 0.1489(3) 0.50670(19) 0.3124(2) 0.0211(5) Uani 1 1 d . . . . .
H6 H 0.111132 0.488458 0.229069 0.025 Uiso 1 1 calc R . . . .
C3 C 0.2603(3) 0.55901(18) 0.5609(2) 0.0200(5) Uani 1 1 d . . . . .
H3 H 0.298103 0.575535 0.644889 0.024 Uiso 1 1 calc R . . . .
C22 C 1.0492(3) 0.7041(2) 0.7661(2) 0.0251(5) Uani 1 1 d . . . . .
H22A H 1.143385 0.693795 0.836527 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.992504 0.762131 0.779667 0.038 Uiso 1 1 calc GR . . . .
H22C H 1.081682 0.713117 0.692833 0.038 Uiso 1 1 calc GR . . . .
C27 C 0.7820(3) 0.21576(19) 0.8423(2) 0.0230(5) Uani 1 1 d . . . . .
H27 H 0.696191 0.171044 0.818637 0.028 Uiso 1 1 calc R . . . .
C15 C 0.5720(3) 0.4579(2) 0.0592(2) 0.0282(6) Uani 1 1 d . . . . .
C26 C 0.9239(3) 0.1875(2) 0.9264(2) 0.0269(6) Uani 1 1 d . . . . .
H26 H 0.936227 0.123497 0.959264 0.032 Uiso 1 1 calc R . . . .
C25 C 1.0473(4) 0.2537(2) 0.9618(3) 0.0296(6) Uani 1 1 d . . . . .
H25 H 1.144225 0.234820 1.020014 0.036 Uiso 1 1 calc R . . . .
C13 C 1.0286(4) 0.8119(2) 0.4473(3) 0.0304(6) Uani 1 1 d . . . . .
H13A H 1.056194 0.856348 0.390438 0.046 Uiso 1 1 calc GR . . . .
H13B H 1.091731 0.752252 0.455401 0.046 Uiso 1 1 calc GR . . . .
H13C H 1.050967 0.843331 0.527105 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.8554(3) 0.7870(2) 0.3999(3) 0.0286(6) Uani 1 1 d . . . . .
H12A H 0.790678 0.847019 0.380483 0.034 Uiso 1 1 calc R . . . .
H12B H 0.833663 0.747052 0.325125 0.034 Uiso 1 1 calc R . . . .
C17 C 0.5207(4) 0.3535(3) 0.0269(3) 0.0384(7) Uani 1 1 d . . . . .
H17A H 0.578949 0.310365 0.093223 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.543442 0.335161 -0.048219 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.406659 0.347418 0.014866 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.4755(4) 0.5306(3) -0.0332(3) 0.0413(8) Uani 1 1 d . . . . .
H16A H 0.362363 0.520950 -0.043791 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.495694 0.520795 -0.111357 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.506033 0.596914 -0.004124 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.7485(4) 0.4705(3) 0.0788(3) 0.0437(9) Uani 1 1 d . . . . .
H18A H 0.780250 0.536884 0.107091 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.771209 0.459061 0.001889 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.807798 0.423784 0.140022 0.066 Uiso 1 1 calc GR . . . .


_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 C10 1.342(3) . ?
F3 C10 1.342(3) . ?
F2 C10 1.336(3) . ?
O6 C20 1.359(3) . ?
O6 C8 1.472(3) . ?
O4 C14 1.204(3) . ?
O1 C7 1.198(3) . ?
O3 C11 1.322(3) . ?
O3 C12 1.468(3) . ?
O5 C14 1.320(3) . ?
O5 C15 1.484(3) . ?
O2 C11 1.206(3) . ?
N3 N2 1.391(3) . ?
N3 C20 1.346(3) . ?
N3 C23 1.413(3) . ?
N1 C14 1.409(3) . ?
N1 C7 1.401(3) . ?
N1 C1 1.432(3) . ?
N2 C21 1.339(3) . ?
C2 C8 1.499(3) . ?
C2 C1 1.394(3) . ?
C2 C3 1.385(3) . ?
C20 C19 1.346(3) . ?
C23 C28 1.393(4) . ?
C23 C24 1.397(4) . ?
C11 C9 1.540(3) . ?
C8 C7 1.552(3) . ?
C8 C9 1.603(3) . ?
C28 C27 1.382(4) . ?
C19 C21 1.422(3) . ?
C19 C9 1.502(3) . ?
C21 C22 1.493(4) . ?
C1 C6 1.390(3) . ?
C10 C9 1.532(3) . ?
C4 C5 1.387(4) . ?
C4 C3 1.388(4) . ?
C24 C25 1.385(4) . ?
C5 C6 1.393(3) . ?
C27 C26 1.388(4) . ?
C15 C17 1.517(5) . ?
C15 C16 1.519(5) . ?
C15 C18 1.519(4) . ?
C26 C25 1.384(4) . ?
C13 C12 1.502(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
_geom_angle_publ_flag
C20 O6 C8 103.64(17) . . ?
C11 O3 C12 115.8(2) . . ?
C14 O5 C15 120.16(19) . . ?
N2 N3 C23 121.3(2) . . ?
C20 N3 N2 108.13(19) . . ?
C20 N3 C23 130.6(2) . . ?
C14 N1 C1 123.91(19) . . ?
C7 N1 C14 126.67(19) . . ?
C7 N1 C1 109.41(18) . . ?
C21 N2 N3 106.64(19) . . ?
C1 C2 C8 109.0(2) . . ?
C3 C2 C8 130.2(2) . . ?
C3 C2 C1 120.5(2) . . ?
N3 C20 O6 131.1(2) . . ?
C19 C20 O6 118.2(2) . . ?
C19 C20 N3 110.8(2) . . ?
C28 C23 N3 120.2(2) . . ?
C28 C23 C24 120.3(2) . . ?
C24 C23 N3 119.5(2) . . ?
O3 C11 C9 111.2(2) . . ?
O2 C11 O3 126.0(2) . . ?
O2 C11 C9 122.8(2) . . ?
O6 C8 C2 109.50(18) . . ?
O6 C8 C7 106.22(18) . . ?
O6 C8 C9 106.16(18) . . ?
C2 C8 C7 102.94(18) . . ?
C2 C8 C9 122.88(19) . . ?
C7 C8 C9 108.07(18) . . ?
C27 C28 C23 119.5(2) . . ?
O4 C14 O5 127.6(2) . . ?
O4 C14 N1 121.8(2) . . ?
O5 C14 N1 110.61(19) . . ?
C20 C19 C21 104.8(2) . . ?
C20 C19 C9 107.9(2) . . ?
C21 C19 C9 147.2(2) . . ?
O1 C7 N1 128.4(2) . . ?
O1 C7 C8 123.9(2) . . ?
N1 C7 C8 107.65(18) . . ?
N2 C21 C19 109.6(2) . . ?
N2 C21 C22 119.7(2) . . ?
C19 C21 C22 130.6(2) . . ?
C2 C1 N1 110.5(2) . . ?
C6 C1 N1 128.0(2) . . ?
C6 C1 C2 121.5(2) . . ?
F1 C10 F3 106.7(2) . . ?
F1 C10 C9 111.7(2) . . ?
F3 C10 C9 109.9(2) . . ?
F2 C10 F1 107.2(2) . . ?
F2 C10 F3 107.1(2) . . ?
F2 C10 C9 113.9(2) . . ?
C5 C4 C3 120.2(2) . . ?
C25 C24 C23 118.9(3) . . ?
C11 C9 C8 109.92(19) . . ?
C19 C9 C11 116.98(19) . . ?
C19 C9 C8 99.52(19) . . ?
C19 C9 C10 109.29(19) . . ?
C10 C9 C11 106.9(2) . . ?
C10 C9 C8 114.45(19) . . ?
C4 C5 C6 122.0(2) . . ?
C1 C6 C5 117.0(2) . . ?
C2 C3 C4 118.7(2) . . ?
C28 C27 C26 120.8(3) . . ?
O5 C15 C17 109.6(2) . . ?
O5 C15 C16 110.0(2) . . ?
O5 C15 C18 101.4(2) . . ?
C17 C15 C16 112.8(3) . . ?
C17 C15 C18 111.2(3) . . ?
C18 C15 C16 111.2(3) . . ?
C25 C26 C27 119.1(3) . . ?
C26 C25 C24 121.3(3) . . ?
O3 C12 C13 106.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.977
_oxdiff_exptl_absorpt_empirical_full_min 0.761
