# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_aj0168rt1
_database_code_depnum_ccdc_archive 'CCDC 1868053'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2018-09-16 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_audit_creation_date             2018-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C F3 O3 S, C17 H26 N'
_chemical_formula_sum            'C18 H26 F3 N O3 S'
_chemical_formula_weight         393.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H24 N1 O3 F3 S1'
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   8.2322(9)
_cell_length_b                   16.0090(15)
_cell_length_c                   30.617(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4035.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9930
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 3 15 0.2165
1 -2 43 0.0966
-11 2 9 0.2007
-4 2 -40 0.1096
11 -2 -15 0.2132
-3 21 -3 0.0991
-10 -8 -15 0.2391
3 -22 2 0.2585

_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.413
_exptl_crystal_size_min          0.261
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.7659 2.5883 15.4263 0.2282 0.0414 0.9727
1.1490 -1.9408 42.7768 -0.1594 0.8800 0.4475
-11.3178 1.8231 8.9833 -0.0954 0.5298 -0.8427
-4.2316 2.4213 -39.9302 0.1318 -0.7271 -0.6737
10.8818 -1.5072 -14.7501 0.1154 -0.6400 0.7596
-3.4786 21.4706 -3.3378 0.8943 0.1617 -0.4172
-10.1143 -7.8868 -14.8953 -0.4511 -0.0817 -0.8887
2.6143 -21.9692 2.0780 -0.9253 -0.1673 0.3404

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17681
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.498
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -17.00   0.50   16.00    --    7.20 -42.00 -24.00   50
  2  ω     17.00  60.00   0.50   16.00    --   -7.60  42.00 128.00   86
  3  ω     50.00  95.00   0.50   16.00    --    7.20  77.00 -60.00   90
  4  ω    -82.00 -41.00   0.50   16.00    --    7.20 -57.00 -60.00   82
  5  ω    -32.00  23.00   0.50   16.00    --    7.20 -57.00 -60.00  110
  6  ω    -49.00 -22.00   0.50   16.00    --   -7.60 -82.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137630000
_diffrn_orient_matrix_UB_12      0.0435544000
_diffrn_orient_matrix_UB_13      -0.0021188000
_diffrn_orient_matrix_UB_21      -0.0286404000
_diffrn_orient_matrix_UB_22      0.0062513000
_diffrn_orient_matrix_UB_23      0.0216240000
_diffrn_orient_matrix_UB_31      0.0800330000
_diffrn_orient_matrix_UB_32      -0.0052074000
_diffrn_orient_matrix_UB_33      0.0080756000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2752
_reflns_number_total             3642
_reflns_odcompleteness_completeness 95.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         0.447
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.046
_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     241
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.095
_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)+(0.0790P)²+1.9526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1716
_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 Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C6(H6), C8(H8), C7(H7)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C13(H13A,H13B,
 H13C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C)
;
_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
S1 S 0.36961(9) 0.65168(4) 0.60094(2) 0.0561(3) Uani 1 1 d . . . . .
N1 N 0.6763(2) 0.35676(11) 0.59480(6) 0.0384(5) Uani 1 1 d . . . . .
F2 F 0.2718(3) 0.70376(15) 0.67716(6) 0.1048(8) Uani 1 1 d . . . . .
C1 C 0.7925(3) 0.40571(13) 0.60493(7) 0.0369(5) Uani 1 1 d . . . . .
C5 C 0.8401(3) 0.42893(15) 0.65014(7) 0.0413(5) Uani 1 1 d . . . . .
C4 C 0.6563(3) 0.34532(15) 0.54568(7) 0.0448(6) Uani 1 1 d . . . . .
C11 C 0.5585(3) 0.31398(15) 0.62457(8) 0.0464(6) Uani 1 1 d . . . . .
H11 H 0.483498 0.283070 0.605689 0.056 Uiso 1 1 calc R . . . .
C2 C 0.8808(3) 0.44059(15) 0.56583(7) 0.0431(6) Uani 1 1 d . . . . .
C10 C 0.7820(3) 0.50170(16) 0.66850(8) 0.0523(6) Uani 1 1 d . . . . .
H10 H 0.708182 0.534759 0.653319 0.063 Uiso 1 1 calc R . . . .
O1 O 0.4276(4) 0.57418(17) 0.58687(9) 0.1134(10) Uani 1 1 d . . . . .
F1 F 0.4587(4) 0.6177(2) 0.68009(8) 0.1607(15) Uani 1 1 d . . . . .
C9 C 0.8340(4) 0.5251(2) 0.70950(9) 0.0687(8) Uani 1 1 d . . . . .
H9 H 0.793322 0.573482 0.722216 0.082 Uiso 1 1 calc R . . . .
O3 O 0.2191(4) 0.6748(3) 0.58321(9) 0.1300(13) Uani 1 1 d . . . . .
C14 C 0.4951(4) 0.3825(2) 0.53203(9) 0.0662(8) Uani 1 1 d . . . . .
H14A H 0.408209 0.350730 0.544720 0.099 Uiso 1 1 calc GR . . . .
H14B H 0.486131 0.381089 0.500780 0.099 Uiso 1 1 calc GR . . . .
H14C H 0.488737 0.439309 0.541944 0.099 Uiso 1 1 calc GR . . . .
C6 C 0.9535(4) 0.38198(18) 0.67216(9) 0.0597(7) Uani 1 1 d . . . . .
H6 H 0.995236 0.333669 0.659563 0.072 Uiso 1 1 calc R . . . .
C15 C 0.6638(4) 0.25365(18) 0.53435(9) 0.0650(8) Uani 1 1 d . . . . .
H15A H 0.759159 0.229349 0.547157 0.097 Uiso 1 1 calc GR . . . .
H15B H 0.667956 0.247257 0.503195 0.097 Uiso 1 1 calc GR . . . .
H15C H 0.568937 0.226018 0.545498 0.097 Uiso 1 1 calc GR . . . .
O2 O 0.4872(4) 0.7150(2) 0.60096(9) 0.1225(11) Uani 1 1 d . . . . .
C17 C 0.8522(4) 0.53412(18) 0.56338(10) 0.0681(8) Uani 1 1 d . . . . .
H17A H 0.737571 0.545145 0.563780 0.102 Uiso 1 1 calc GR . . . .
H17B H 0.898243 0.555570 0.536842 0.102 Uiso 1 1 calc GR . . . .
H17C H 0.902645 0.560824 0.587956 0.102 Uiso 1 1 calc GR . . . .
C13 C 0.4565(4) 0.3761(2) 0.64946(11) 0.0711(9) Uani 1 1 d . . . . .
H13A H 0.520296 0.400460 0.672407 0.107 Uiso 1 1 calc GR . . . .
H13B H 0.364200 0.348125 0.661856 0.107 Uiso 1 1 calc GR . . . .
H13C H 0.420096 0.419160 0.629978 0.107 Uiso 1 1 calc GR . . . .
C18 C 0.3270(4) 0.6366(2) 0.65798(11) 0.0722(9) Uani 1 1 d . . . . .
F3 F 0.2238(5) 0.5788(2) 0.66490(11) 0.1840(17) Uani 1 1 d . . . . .
C16 C 1.0627(3) 0.4241(2) 0.56939(10) 0.0692(8) Uani 1 1 d . . . . .
H16A H 1.105258 0.452589 0.594478 0.104 Uiso 1 1 calc GR . . . .
H16B H 1.116124 0.444034 0.543556 0.104 Uiso 1 1 calc GR . . . .
H16C H 1.081168 0.365125 0.572383 0.104 Uiso 1 1 calc GR . . . .
C8 C 0.9442(4) 0.4780(2) 0.73151(10) 0.0787(10) Uani 1 1 d . . . . .
H8 H 0.978078 0.494300 0.759199 0.094 Uiso 1 1 calc R . . . .
C7 C 1.0054(4) 0.4069(2) 0.71322(10) 0.0815(10) Uani 1 1 d . . . . .
H7 H 1.081820 0.375298 0.728275 0.098 Uiso 1 1 calc R . . . .
C3 C 0.8030(4) 0.3920(2) 0.52833(9) 0.0753(10) Uani 1 1 d . . . . .
H3A H 0.769926 0.430133 0.505381 0.090 Uiso 1 1 calc R . . . .
H3B H 0.880659 0.352787 0.516181 0.090 Uiso 1 1 calc R . . . .
C12 C 0.6414(4) 0.2498(2) 0.65285(12) 0.0793(10) Uani 1 1 d . . . . .
H12A H 0.717893 0.218815 0.635594 0.119 Uiso 1 1 calc GR . . . .
H12B H 0.561742 0.212382 0.664708 0.119 Uiso 1 1 calc GR . . . .
H12C H 0.697511 0.277400 0.676255 0.119 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
S1 O1 1.397(2) . ?
S1 O3 1.403(3) . ?
S1 O2 1.402(3) . ?
S1 C18 1.798(3) . ?
N1 C1 1.275(3) . ?
N1 C4 1.524(3) . ?
N1 C11 1.496(3) . ?
F2 C18 1.307(4) . ?
C1 C5 1.486(3) . ?
C1 C2 1.508(3) . ?
C5 C10 1.379(3) . ?
C5 C6 1.375(4) . ?
C4 C14 1.513(4) . ?
C4 C15 1.509(4) . ?
C4 C3 1.516(4) . ?
C11 H11 0.9800 . ?
C11 C13 1.508(4) . ?
C11 C12 1.507(4) . ?
C2 C17 1.518(4) . ?
C2 C16 1.524(4) . ?
C2 C3 1.528(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(4) . ?
F1 C18 1.313(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.358(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.387(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 F3 1.274(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.364(5) . ?
C7 H7 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
O1 S1 O3 114.6(2) . . ?
O1 S1 O2 114.0(2) . . ?
O1 S1 C18 104.29(16) . . ?
O3 S1 C18 103.84(18) . . ?
O2 S1 O3 114.8(2) . . ?
O2 S1 C18 103.38(17) . . ?
C1 N1 C4 113.25(18) . . ?
C1 N1 C11 128.27(19) . . ?
C11 N1 C4 118.44(18) . . ?
N1 C1 C5 125.3(2) . . ?
N1 C1 C2 113.34(19) . . ?
C5 C1 C2 121.32(19) . . ?
C10 C5 C1 120.0(2) . . ?
C6 C5 C1 119.9(2) . . ?
C6 C5 C10 119.8(2) . . ?
C14 C4 N1 108.6(2) . . ?
C14 C4 C3 114.1(2) . . ?
C15 C4 N1 109.8(2) . . ?
C15 C4 C14 110.8(2) . . ?
C15 C4 C3 111.5(2) . . ?
C3 C4 N1 101.59(18) . . ?
N1 C11 H11 106.3 . . ?
N1 C11 C13 111.5(2) . . ?
N1 C11 C12 111.6(2) . . ?
C13 C11 H11 106.3 . . ?
C12 C11 H11 106.3 . . ?
C12 C11 C13 114.3(3) . . ?
C1 C2 C17 109.3(2) . . ?
C1 C2 C16 110.6(2) . . ?
C1 C2 C3 101.87(19) . . ?
C17 C2 C16 109.1(2) . . ?
C17 C2 C3 113.6(2) . . ?
C16 C2 C3 112.2(2) . . ?
C5 C10 H10 120.3 . . ?
C9 C10 C5 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F2 C18 S1 113.2(2) . . ?
F2 C18 F1 104.2(3) . . ?
F1 C18 S1 111.8(2) . . ?
F3 C18 S1 112.9(3) . . ?
F3 C18 F2 106.9(3) . . ?
F3 C18 F1 107.3(3) . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.0 . . ?
C4 C3 C2 108.8(2) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C5 C10 -95.6(3) . . . . ?
N1 C1 C5 C6 90.3(3) . . . . ?
N1 C1 C2 C17 113.6(2) . . . . ?
N1 C1 C2 C16 -126.3(2) . . . . ?
N1 C1 C2 C3 -6.8(3) . . . . ?
N1 C4 C3 C2 -10.3(3) . . . . ?
C1 N1 C4 C14 -114.2(2) . . . . ?
C1 N1 C4 C15 124.5(2) . . . . ?
C1 N1 C4 C3 6.3(3) . . . . ?
C1 N1 C11 C13 62.5(3) . . . . ?
C1 N1 C11 C12 -66.7(3) . . . . ?
C1 C5 C10 C9 -176.4(2) . . . . ?
C1 C5 C6 C7 175.8(3) . . . . ?
C1 C2 C3 C4 10.5(3) . . . . ?
C5 C1 C2 C17 -65.7(3) . . . . ?
C5 C1 C2 C16 54.4(3) . . . . ?
C5 C1 C2 C3 173.8(2) . . . . ?
C5 C10 C9 C8 1.3(4) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C4 N1 C1 C5 179.7(2) . . . . ?
C4 N1 C1 C2 0.4(3) . . . . ?
C4 N1 C11 C13 -114.8(2) . . . . ?
C4 N1 C11 C12 116.0(3) . . . . ?
C11 N1 C1 C5 2.3(4) . . . . ?
C11 N1 C1 C2 -177.1(2) . . . . ?
C11 N1 C4 C14 63.5(3) . . . . ?
C11 N1 C4 C15 -57.8(3) . . . . ?
C11 N1 C4 C3 -176.0(2) . . . . ?
C2 C1 C5 C10 83.7(3) . . . . ?
C2 C1 C5 C6 -90.4(3) . . . . ?
C10 C5 C6 C7 1.7(4) . . . . ?
C10 C9 C8 C7 0.2(5) . . . . ?
O1 S1 C18 F2 179.5(3) . . . . ?
O1 S1 C18 F1 62.3(3) . . . . ?
O1 S1 C18 F3 -58.9(3) . . . . ?
C9 C8 C7 C6 -0.8(5) . . . . ?
O3 S1 C18 F2 -60.1(3) . . . . ?
O3 S1 C18 F1 -177.4(3) . . . . ?
O3 S1 C18 F3 61.5(4) . . . . ?
C14 C4 C3 C2 106.4(3) . . . . ?
C6 C5 C10 C9 -2.3(4) . . . . ?
C15 C4 C3 C2 -127.2(3) . . . . ?
O2 S1 C18 F2 60.1(3) . . . . ?
O2 S1 C18 F1 -57.2(3) . . . . ?
O2 S1 C18 F3 -178.3(3) . . . . ?
C17 C2 C3 C4 -106.8(3) . . . . ?
C16 C2 C3 C4 128.9(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 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.462
####################################################################### 
# 
# 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_aj0300
_database_code_depnum_ccdc_archive 'CCDC 1868057'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2018-09-16 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_audit_creation_date             2018-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C F3 O3 S, C19 H30 N'
_chemical_formula_sum            'C20 H30 F3 N O3 S'
_chemical_formula_weight         421.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H30F3N1O3S1
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.4373(11)
_cell_length_b                   8.2621(2)
_cell_length_c                   15.8008(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.540(3)
_cell_angle_gamma                90
_cell_volume                     4356.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9170
_cell_measurement_theta_min      3.0870
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
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    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
46 2 2 0.0076
-46 -2 -2 0.0853
-34 6 -9 0.1538
-25 0 -18 0.1435
25 -9 -7 0.1159
28 -1 17 0.2141
-24 9 8 0.1610
-8 8 16 0.1884
34 -8 5 0.1539
7 3 -21 0.1210
-46 2 4 0.1215
1 -3 21 0.2891
-3 -11 -4 0.1533
10 6 -18 0.1273

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.097
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
45.7677 2.0913 2.2272 -0.6952 -0.1258 -0.7077
-45.7640 -1.9743 -2.4728 0.6848 0.1239 0.7182
-34.3161 6.2359 -8.5276 -0.0504 0.2760 0.9598
-25.1528 0.3449 -18.0652 0.0711 -0.3954 0.9157
25.1447 -9.2942 -6.9615 0.1577 -0.8706 -0.4660
27.8408 -1.4851 16.9111 -0.0505 0.2816 -0.9582
-24.0454 9.2991 7.8066 -0.1613 0.8907 0.4250
-7.8510 7.9565 16.0242 -0.1820 0.9778 -0.1003
34.0207 -7.9992 4.9462 0.1168 -0.4801 -0.9053
6.9796 3.0591 -21.0255 -0.5528 -0.5651 0.5856
-46.1065 1.9683 4.0797 0.5304 0.5402 0.6535
1.0465 -3.0553 21.0121 0.4481 0.5113 -0.7090
-3.1779 -10.9939 -3.9979 0.6693 -0.6740 -0.1645
10.0429 6.0535 -18.0284 -0.7389 -0.3348 0.5419

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26737
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  93.00   0.50    6.12    --    7.20  77.00  30.00   80
  2  ω     69.00  96.00   0.50    6.12    --    7.20  77.00-180.00   54
  3  ω     52.00  90.00   0.50    6.12    --    7.20  77.00 120.00   76
  4  ω    -75.00  43.00   0.50    6.12    --    7.20 -77.00 150.00  236
  5  ω    -61.00 -35.00   0.50    6.12    --   -7.60 -82.00 120.00   52
  6  ω    -75.00  -8.00   0.50    6.12    --   -7.60 -77.00-120.00  134
  7  ω     28.00  61.00   0.50    6.12    --   -7.60  57.00  30.00   66
  8  ω    -37.00  13.00   0.50    6.12    --   -7.60  57.00  30.00  100
  9  ω    -50.00   4.00   0.50    6.12    --   -7.60 -82.00-150.00  108
 10  ω    -60.00  31.00   0.50    6.12    --   -7.60 -82.00 -30.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0129961000
_diffrn_orient_matrix_UB_12      -0.0618465000
_diffrn_orient_matrix_UB_13      0.0129805000
_diffrn_orient_matrix_UB_21      -0.0066694500
_diffrn_orient_matrix_UB_22      0.0515392500
_diffrn_orient_matrix_UB_23      0.0321602000
_diffrn_orient_matrix_UB_31      -0.0154326000
_diffrn_orient_matrix_UB_32      0.0298386000
_diffrn_orient_matrix_UB_33      -0.0286335000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3766
_reflns_number_total             4422
_reflns_odcompleteness_completeness 97.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         0.856
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.103
_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)+(0.0371P)²+13.4559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1517
_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 Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C12(H12A,H12B,H12C)
;
_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
S1 S 0.65785(2) 0.13314(7) 0.33129(4) 0.02311(18) Uani 1 1 d . . . . .
F1 F 0.58799(5) 0.0238(2) 0.27091(11) 0.0397(4) Uani 1 1 d . . . . .
F2 F 0.60631(7) -0.0650(3) 0.39434(14) 0.0679(7) Uani 1 1 d . . . . .
F3 F 0.58486(6) 0.1772(3) 0.37910(15) 0.0679(7) Uani 1 1 d . . . . .
O2 O 0.67197(7) 0.1790(3) 0.41534(13) 0.0454(6) Uani 1 1 d . . . . .
N1 N 0.66381(6) 0.4214(2) 0.63136(12) 0.0175(4) Uani 1 1 d . . . . .
O3 O 0.67657(6) -0.0052(3) 0.29683(16) 0.0485(6) Uani 1 1 d . . . . .
O1 O 0.65215(7) 0.2655(3) 0.27330(16) 0.0515(6) Uani 1 1 d . . . . .
C5 C 0.61289(7) 0.5799(3) 0.54789(15) 0.0194(5) Uani 1 1 d . . . . .
C1 C 0.65398(7) 0.5388(3) 0.58069(14) 0.0175(5) Uani 1 1 d . . . . .
C4 C 0.70865(7) 0.4069(3) 0.65106(15) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.68987(7) 0.6329(3) 0.55323(15) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.59801(7) 0.5184(3) 0.47037(16) 0.0240(5) Uani 1 1 d . . . . .
H10 H 0.613246 0.446089 0.440733 0.029 Uiso 1 1 calc R . . . .
C9 C 0.56042(8) 0.5649(3) 0.43737(18) 0.0298(6) Uani 1 1 d . . . . .
H9 H 0.550494 0.522515 0.385752 0.036 Uiso 1 1 calc R . . . .
C13 C 0.63673(7) 0.2976(3) 0.66739(15) 0.0207(5) Uani 1 1 d . . . . .
H13 H 0.653994 0.225593 0.702796 0.025 Uiso 1 1 calc R . . . .
C16 C 0.71776(8) 0.4071(3) 0.74674(16) 0.0268(5) Uani 1 1 d . . . . .
H16A H 0.704670 0.497548 0.771281 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.746173 0.415465 0.758893 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.708186 0.308356 0.770340 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.59002(8) 0.6903(3) 0.59108(17) 0.0286(6) Uani 1 1 d . . . . .
H6 H 0.599900 0.733378 0.642577 0.034 Uiso 1 1 calc R . . . .
C17 C 0.72298(8) 0.2510(3) 0.61157(17) 0.0276(6) Uani 1 1 d . . . . .
H17A H 0.711366 0.159983 0.638769 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.751652 0.244852 0.618853 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.714953 0.249844 0.552184 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.61674(8) 0.1926(3) 0.59806(16) 0.0252(5) Uani 1 1 d . . . . .
H14A H 0.595722 0.252856 0.568301 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.605646 0.097993 0.622955 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.636207 0.160705 0.559112 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.53728(8) 0.6741(3) 0.48015(19) 0.0319(6) Uani 1 1 d . . . . .
C18 C 0.69440(8) 0.6023(3) 0.45868(16) 0.0302(6) Uani 1 1 d . . . . .
H18A H 0.696353 0.488031 0.448771 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.718207 0.654888 0.441594 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.671496 0.644838 0.426435 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.60774(9) 0.3748(3) 0.72595(18) 0.0318(6) Uani 1 1 d . . . . .
H15A H 0.621923 0.450439 0.762889 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.595963 0.292308 0.759201 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.587036 0.430503 0.692717 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.60694(9) 0.0649(3) 0.34517(18) 0.0324(6) Uani 1 1 d . . . . .
C7 C 0.55256(8) 0.7353(3) 0.55690(19) 0.0343(6) Uani 1 1 d . . . . .
H7 H 0.537347 0.808239 0.586179 0.041 Uiso 1 1 calc R . . . .
C19 C 0.68433(9) 0.8147(3) 0.56808(19) 0.0314(6) Uani 1 1 d . . . . .
H19A H 0.661909 0.853183 0.532861 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.708108 0.871359 0.554115 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.679521 0.833303 0.626550 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.72417(8) 0.5618(3) 0.61060(19) 0.0308(6) Uani 1 1 d . . . . .
H3A H 0.732701 0.639050 0.654287 0.037 Uiso 1 1 calc R . . . .
H3B H 0.746892 0.537006 0.577539 0.037 Uiso 1 1 calc R . . . .
C11 C 0.49688(8) 0.7285(4) 0.4420(2) 0.0417(8) Uani 1 1 d . . . . .
H11A H 0.482729 0.635956 0.417090 0.050 Uiso 1 1 calc R . . . .
H11B H 0.481166 0.770935 0.486595 0.050 Uiso 1 1 calc R . . . .
C12 C 0.50062(10) 0.8563(5) 0.3752(2) 0.0532(10) Uani 1 1 d . . . . .
H12A H 0.515407 0.813690 0.330047 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.514443 0.948518 0.399701 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.474394 0.888312 0.353273 0.080 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
S1 O2 1.433(2) . ?
S1 O3 1.427(2) . ?
S1 O1 1.432(2) . ?
S1 C20 1.819(3) . ?
F1 C20 1.342(3) . ?
F2 C20 1.325(4) . ?
F3 C20 1.320(3) . ?
N1 C1 1.287(3) . ?
N1 C4 1.517(3) . ?
N1 C13 1.501(3) . ?
C5 C1 1.478(3) . ?
C5 C10 1.390(3) . ?
C5 C6 1.395(3) . ?
C1 C2 1.516(3) . ?
C4 C16 1.524(3) . ?
C4 C17 1.521(3) . ?
C4 C3 1.535(3) . ?
C2 C18 1.532(3) . ?
C2 C19 1.533(3) . ?
C2 C3 1.535(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.390(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.520(3) . ?
C13 C15 1.521(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 C7 1.382(4) . ?
C8 C11 1.513(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C7 H7 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.503(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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 S1 C20 103.15(12) . . ?
O3 S1 O2 115.98(15) . . ?
O3 S1 O1 114.31(16) . . ?
O3 S1 C20 103.51(13) . . ?
O1 S1 O2 114.49(15) . . ?
O1 S1 C20 103.02(14) . . ?
C1 N1 C4 113.49(18) . . ?
C1 N1 C13 127.8(2) . . ?
C13 N1 C4 118.66(18) . . ?
C10 C5 C1 120.0(2) . . ?
C10 C5 C6 119.5(2) . . ?
C6 C5 C1 120.3(2) . . ?
N1 C1 C5 126.0(2) . . ?
N1 C1 C2 112.8(2) . . ?
C5 C1 C2 121.1(2) . . ?
N1 C4 C16 109.76(19) . . ?
N1 C4 C17 108.38(19) . . ?
N1 C4 C3 101.75(18) . . ?
C16 C4 C3 111.1(2) . . ?
C17 C4 C16 111.0(2) . . ?
C17 C4 C3 114.3(2) . . ?
C1 C2 C18 108.8(2) . . ?
C1 C2 C19 110.7(2) . . ?
C1 C2 C3 102.16(19) . . ?
C18 C2 C19 109.3(2) . . ?
C18 C2 C3 113.4(2) . . ?
C19 C2 C3 112.2(2) . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
N1 C13 H13 106.4 . . ?
N1 C13 C14 111.37(18) . . ?
N1 C13 C15 111.51(19) . . ?
C14 C13 H13 106.4 . . ?
C14 C13 C15 114.2(2) . . ?
C15 C13 H13 106.4 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C8 C11 120.6(3) . . ?
C7 C8 C9 118.5(2) . . ?
C7 C8 C11 120.9(3) . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 C20 S1 111.58(18) . . ?
F2 C20 S1 111.7(2) . . ?
F2 C20 F1 106.5(2) . . ?
F3 C20 S1 112.45(19) . . ?
F3 C20 F1 106.7(2) . . ?
F3 C20 F2 107.5(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
C8 C11 H11A 109.2 . . ?
C8 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C8 112.2(2) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_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 3.502
_oxdiff_exptl_absorpt_empirical_full_min 0.361
####################################################################### 
# 
# 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_aj0212
_database_code_depnum_ccdc_archive 'CCDC 1868054'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2018-09-16 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_audit_creation_date             2018-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H52 N2'
_chemical_formula_sum            'C34 H52 N2'
_chemical_formula_weight         488.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H24N2
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'
N N 0.0061 0.0033 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1760(14)
_cell_length_b                   15.7667(14)
_cell_length_c                   12.4170(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.938(8)
_cell_angle_gamma                90
_cell_volume                     2949.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8213
_cell_measurement_temperature    120.01(2)
_cell_measurement_theta_max      28.9110
_cell_measurement_theta_min      3.2560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 12 9 0.0945
-16 -12 8 0.0480
-16 -14 -2 0.0522
15 -13 5 0.0719
-9 -8 -13 0.0902
-15 13 -5 0.0461
-12 18 1 0.0469
11 -19 -2 0.0876
5 13 13 0.0873
-6 20 -5 0.0540
-9 14 -10 0.0580
5 -21 2 0.0858
-2 13 -14 0.0661
3 -10 15 0.0824
6 11 -15 0.0679
17 7 -11 0.0792
21 3 -6 0.0729
-1 8 16 0.0733
-21 -5 2 0.0476
21 -2 -1 0.0629
19 -9 2 0.0615
-5 16 12 0.0611
-20 -5 7 0.0371

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.112
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.7067 11.7869 9.3750 0.2991 0.0542 0.9527
-16.1145 -12.3563 7.9128 -0.9587 -0.1734 -0.2257
-16.3159 -13.8197 -1.9895 -0.6780 -0.1227 -0.7247
15.4051 -12.6921 5.1533 0.1648 -0.9121 0.3754
-9.4710 -7.9218 -13.4132 -0.0102 0.0594 -0.9982
-15.3168 13.0789 -4.8242 -0.1665 0.9215 -0.3508
-12.3890 17.9717 0.9145 -0.1775 0.9811 0.0770
11.0132 -19.0109 -2.0071 0.1509 -0.9770 -0.1796
5.0305 13.0099 13.0140 -0.0503 0.2475 0.9671
-6.0100 20.0199 -5.0039 0.2476 0.9687 -0.0165
-9.0245 14.0142 -10.0088 0.2167 0.8607 -0.4318
5.0042 -21.0199 2.0006 -0.2018 -0.9522 -0.1670
-2.0145 13.0207 -14.0169 0.5590 0.6960 -0.4750
3.0190 -10.0173 15.0177 -0.5133 -0.6144 0.5999
6.0005 11.0251 -15.0217 0.8264 0.4375 -0.3709
17.0267 7.0267 -11.0215 1.0083 -0.0221 0.0041
21.0391 3.0225 -6.0169 0.9270 -0.3245 0.2624
-0.9810 7.9983 16.0205 -0.4155 0.1668 0.8782
-21.0444 -5.0222 2.0119 -0.8314 0.2888 -0.4878
21.0426 -1.9859 -1.0105 0.6985 -0.5698 0.4088
19.0388 -8.9966 1.9942 0.4369 -0.8237 0.3777
-4.9906 16.0062 12.0171 -0.3072 0.6134 0.7394
-20.0367 -5.0244 7.0177 -0.9541 0.2129 -0.2277

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32924
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_temperature      120.01(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  51.00   1.00  159.48    --    3.60  57.00-120.00   76
  2  ω    -84.00  17.00   1.00  159.48    --    3.60 -57.00-150.00  101
  3  ω      5.00  39.00   1.00  159.48    --    3.60  38.00 120.00   34
  4  ω    -72.00 -26.00   1.00  159.48    --   -3.90 -77.00  60.00   46
  5  ω    -42.00  33.00   1.00  159.48    --   -3.90 -82.00 -90.00   75
  6  ω    -51.00  -6.00   1.00  159.48    --   -3.90 -82.00   0.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0330687000
_diffrn_orient_matrix_UB_12      0.0145069000
_diffrn_orient_matrix_UB_13      -0.0311538000
_diffrn_orient_matrix_UB_21      -0.0239301000
_diffrn_orient_matrix_UB_22      0.0386214000
_diffrn_orient_matrix_UB_23      -0.0103376000
_diffrn_orient_matrix_UB_31      0.0233985000
_diffrn_orient_matrix_UB_32      0.0180114000
_diffrn_orient_matrix_UB_33      0.0472592000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4594
_reflns_number_total             6102
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         0.342
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      1.039
_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)+(0.0548P)²+8.1032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2237
_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 Ternary CH refined with riding coordinates:
 C8(H8), C21(H21), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C20(H20), C10(H10), C16(H16), C19(H19), C17(H17),
 C18(H18)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C23(H23A,H23B,
 H23C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C24(H24A,
 H24B,H24C), C32(H32A,H32B,H32C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C),
 C31(H31A,H31B,H31C)
;
_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
N2 N 0.76789(17) 0.60708(17) 0.39815(19) 0.0213(6) Uani 1 1 d . . . . .
N1 N 0.76797(18) 0.33131(18) 0.8161(2) 0.0265(6) Uani 1 1 d . . . . .
C15 C 0.6218(2) 0.5488(2) 0.3159(2) 0.0200(6) Uani 1 1 d . . . . .
C6 C 0.6982(2) 0.4201(2) 0.6132(2) 0.0212(6) Uani 1 1 d . . . . .
H6 H 0.695992 0.359912 0.611435 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7411(2) 0.4612(2) 0.7113(2) 0.0203(6) Uani 1 1 d . . . . .
C9 C 0.7011(2) 0.5971(2) 0.6221(2) 0.0215(6) Uani 1 1 d . . . . .
H9 H 0.704664 0.657240 0.625653 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6728(2) 0.60021(19) 0.4094(2) 0.0187(6) Uani 1 1 d . . . . .
C7 C 0.66200(19) 0.4627(2) 0.5258(2) 0.0193(6) Uani 1 1 d . . . . .
H7 H 0.641138 0.431005 0.462804 0.023 Uiso 1 1 calc R . . . .
C20 C 0.5348(2) 0.5217(2) 0.3204(2) 0.0232(7) Uani 1 1 d . . . . .
H20 H 0.508275 0.530261 0.385043 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6521(2) 0.5578(2) 0.5209(2) 0.0190(6) Uani 1 1 d . . . . .
H8 H 0.587792 0.569082 0.525267 0.023 Uiso 1 1 calc R . . . .
C21 C 0.8226(2) 0.5307(2) 0.3984(2) 0.0236(7) Uani 1 1 d . . . . .
H21 H 0.780367 0.482962 0.378765 0.028 Uiso 1 1 calc R . . . .
C10 C 0.7394(2) 0.5531(2) 0.7065(2) 0.0228(7) Uani 1 1 d . . . . .
H10 H 0.767401 0.583668 0.767136 0.027 Uiso 1 1 calc R . . . .
C16 C 0.6576(2) 0.5345(2) 0.2191(2) 0.0224(7) Uani 1 1 d . . . . .
H16 H 0.716663 0.552206 0.213073 0.027 Uiso 1 1 calc R . . . .
C1 C 0.7829(2) 0.4164(2) 0.7972(2) 0.0228(7) Uani 1 1 d . . . . .
C12 C 0.6402(2) 0.6958(2) 0.3993(2) 0.0232(7) Uani 1 1 d . . . . .
C19 C 0.4861(2) 0.4823(2) 0.2324(3) 0.0272(7) Uani 1 1 d . . . . .
H19 H 0.426831 0.464758 0.237485 0.033 Uiso 1 1 calc R . . . .
C17 C 0.6086(2) 0.4949(2) 0.1313(2) 0.0283(7) Uani 1 1 d . . . . .
H17 H 0.634501 0.486144 0.066226 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5231(2) 0.4684(2) 0.1376(3) 0.0290(8) Uani 1 1 d . . . . .
H18 H 0.490023 0.440987 0.077679 0.035 Uiso 1 1 calc R . . . .
C28 C 0.6773(2) 0.2968(2) 0.8043(2) 0.0273(7) Uani 1 1 d . . . . .
H28 H 0.641266 0.335751 0.752902 0.033 Uiso 1 1 calc R . . . .
C2 C 0.8580(2) 0.4475(2) 0.8821(3) 0.0284(8) Uani 1 1 d . . . . .
C14 C 0.8042(2) 0.6940(2) 0.4111(3) 0.0280(7) Uani 1 1 d . . . . .
C27 C 0.6088(2) 0.7217(2) 0.2804(3) 0.0297(8) Uani 1 1 d . . . . .
H27A H 0.654042 0.705733 0.234176 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.599489 0.783235 0.276576 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.552990 0.692675 0.255378 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.7243(2) 0.7454(2) 0.4393(3) 0.0283(7) Uani 1 1 d . . . . .
H13A H 0.728400 0.754000 0.518746 0.034 Uiso 1 1 calc R . . . .
H13B H 0.723056 0.801652 0.403804 0.034 Uiso 1 1 calc R . . . .
C22 C 0.8764(2) 0.5052(2) 0.5068(3) 0.0275(7) Uani 1 1 d . . . . .
H22A H 0.929261 0.541221 0.520205 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.894582 0.445730 0.503319 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.839684 0.512476 0.565866 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.5632(2) 0.7189(2) 0.4631(3) 0.0291(8) Uani 1 1 d . . . . .
H26A H 0.511358 0.684008 0.437791 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.548192 0.778978 0.451701 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.580715 0.708572 0.540535 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.8875(2) 0.5306(3) 0.3118(3) 0.0323(8) Uani 1 1 d . . . . .
H23A H 0.856817 0.551302 0.242771 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.908800 0.472737 0.302226 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.937981 0.567675 0.335262 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.8478(2) 0.2899(2) 0.8732(3) 0.0317(8) Uani 1 1 d . . . . .
C29 C 0.6330(3) 0.2986(3) 0.9091(3) 0.0395(9) Uani 1 1 d . . . . .
H29A H 0.661050 0.256365 0.960083 0.059 Uiso 1 1 calc GR . . . .
H29B H 0.569679 0.285578 0.892316 0.059 Uiso 1 1 calc GR . . . .
H29C H 0.639951 0.355137 0.941944 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.6689(3) 0.2100(2) 0.7517(3) 0.0385(9) Uani 1 1 d . . . . .
H30A H 0.693300 0.211847 0.682144 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.606173 0.193742 0.739341 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.701809 0.168410 0.799427 0.058 Uiso 1 1 calc GR . . . .
C34 C 0.9194(2) 0.5139(3) 0.8443(3) 0.0392(9) Uani 1 1 d . . . . .
H34A H 0.931831 0.500208 0.770586 0.059 Uiso 1 1 calc GR . . . .
H34B H 0.975086 0.514640 0.893251 0.059 Uiso 1 1 calc GR . . . .
H34C H 0.891041 0.569694 0.844419 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.8809(2) 0.7048(3) 0.5023(3) 0.0388(9) Uani 1 1 d . . . . .
H24A H 0.862427 0.684439 0.570692 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.897139 0.764844 0.509382 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.932206 0.671877 0.485133 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.8322(3) 0.2385(3) 0.9738(3) 0.0416(10) Uani 1 1 d . . . . .
H32A H 0.805190 0.274950 1.024719 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.889035 0.216731 1.008845 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.792404 0.190895 0.952271 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.8369(3) 0.7266(3) 0.3050(3) 0.0399(9) Uani 1 1 d . . . . .
H25A H 0.891890 0.697227 0.293481 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.848037 0.787750 0.310839 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.791433 0.715413 0.243680 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.9107(3) 0.3647(3) 0.9020(3) 0.0417(10) Uani 1 1 d . . . . .
H3A H 0.959898 0.363286 0.856437 0.050 Uiso 1 1 calc R . . . .
H3B H 0.936313 0.361011 0.979005 0.050 Uiso 1 1 calc R . . . .
C33 C 0.8192(3) 0.4771(3) 0.9837(3) 0.0501(12) Uani 1 1 d . . . . .
H33A H 0.784019 0.528554 0.967125 0.075 Uiso 1 1 calc GR . . . .
H33B H 0.867570 0.489149 1.041362 0.075 Uiso 1 1 calc GR . . . .
H33C H 0.781177 0.432398 1.007835 0.075 Uiso 1 1 calc GR . . . .
C31 C 0.8895(3) 0.2306(3) 0.7949(3) 0.0516(12) Uani 1 1 d . . . . .
H31A H 0.848356 0.184189 0.772772 0.077 Uiso 1 1 calc GR . . . .
H31B H 0.945143 0.207325 0.831318 0.077 Uiso 1 1 calc GR . . . .
H31C H 0.901646 0.262660 0.730616 0.077 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
N2 C11 1.470(4) . ?
N2 C21 1.462(4) . ?
N2 C14 1.479(4) . ?
N1 C1 1.385(4) . ?
N1 C28 1.471(4) . ?
N1 C4 1.478(4) . ?
C15 C11 1.545(4) . ?
C15 C20 1.395(4) . ?
C15 C16 1.396(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.461(4) . ?
C6 C7 1.336(4) . ?
C5 C10 1.450(5) . ?
C5 C1 1.370(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.513(4) . ?
C9 C10 1.331(4) . ?
C11 C8 1.603(4) . ?
C11 C12 1.587(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.508(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(4) . ?
C8 H8 1.0000 . ?
C21 H21 1.0000 . ?
C21 C22 1.541(4) . ?
C21 C23 1.544(4) . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C1 C2 1.536(4) . ?
C12 C27 1.551(4) . ?
C12 C13 1.527(5) . ?
C12 C26 1.533(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(5) . ?
C18 H18 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.535(5) . ?
C28 C30 1.514(5) . ?
C2 C34 1.513(5) . ?
C2 C3 1.535(5) . ?
C2 C33 1.528(5) . ?
C14 C13 1.534(5) . ?
C14 C24 1.532(5) . ?
C14 C25 1.549(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C4 C32 1.532(5) . ?
C4 C3 1.532(5) . ?
C4 C31 1.540(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
C11 N2 C14 114.5(3) . . ?
C21 N2 C11 120.2(3) . . ?
C21 N2 C14 124.0(3) . . ?
C1 N1 C28 120.8(3) . . ?
C1 N1 C4 111.5(3) . . ?
C28 N1 C4 125.9(3) . . ?
C20 C15 C11 121.5(3) . . ?
C20 C15 C16 117.0(3) . . ?
C16 C15 C11 121.3(3) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C7 C6 C5 123.5(3) . . ?
C10 C5 C6 113.9(3) . . ?
C1 C5 C6 122.5(3) . . ?
C1 C5 C10 123.5(3) . . ?
C8 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
C10 C9 C8 124.4(3) . . ?
N2 C11 C15 112.1(2) . . ?
N2 C11 C8 114.2(2) . . ?
N2 C11 C12 102.9(2) . . ?
C15 C11 C8 107.3(2) . . ?
C15 C11 C12 108.4(2) . . ?
C12 C11 C8 111.8(2) . . ?
C6 C7 H7 117.9 . . ?
C6 C7 C8 124.2(3) . . ?
C8 C7 H7 117.9 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C9 C8 C11 114.8(2) . . ?
C9 C8 H8 105.5 . . ?
C11 C8 H8 105.5 . . ?
C7 C8 C9 109.7(2) . . ?
C7 C8 C11 114.9(2) . . ?
C7 C8 H8 105.5 . . ?
N2 C21 H21 105.8 . . ?
N2 C21 C22 117.3(3) . . ?
N2 C21 C23 114.2(3) . . ?
C22 C21 H21 105.8 . . ?
C22 C21 C23 107.0(3) . . ?
C23 C21 H21 105.8 . . ?
C5 C10 H10 118.1 . . ?
C9 C10 C5 123.9(3) . . ?
C9 C10 H10 118.1 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
N1 C1 C2 108.4(3) . . ?
C5 C1 N1 124.2(3) . . ?
C5 C1 C2 127.2(3) . . ?
C27 C12 C11 112.5(3) . . ?
C13 C12 C11 102.7(2) . . ?
C13 C12 C27 108.9(3) . . ?
C13 C12 C26 111.7(3) . . ?
C26 C12 C11 115.8(3) . . ?
C26 C12 C27 105.2(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
N1 C28 H28 105.6 . . ?
N1 C28 C29 114.1(3) . . ?
N1 C28 C30 114.0(3) . . ?
C29 C28 H28 105.6 . . ?
C30 C28 H28 105.6 . . ?
C30 C28 C29 111.2(3) . . ?
C34 C2 C1 116.2(3) . . ?
C34 C2 C3 108.0(3) . . ?
C34 C2 C33 111.0(3) . . ?
C3 C2 C1 99.6(3) . . ?
C33 C2 C1 109.6(3) . . ?
C33 C2 C3 111.8(3) . . ?
N2 C14 C13 102.7(3) . . ?
N2 C14 C24 115.0(3) . . ?
N2 C14 C25 111.6(3) . . ?
C13 C14 C25 111.3(3) . . ?
C24 C14 C13 108.9(3) . . ?
C24 C14 C25 107.4(3) . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C13 C14 108.0(3) . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C26 H26A 109.5 . . ?
C12 C26 H26B 109.5 . . ?
C12 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C4 C32 115.2(3) . . ?
N1 C4 C3 102.9(3) . . ?
N1 C4 C31 110.0(3) . . ?
C32 C4 C31 108.0(3) . . ?
C3 C4 C32 111.7(3) . . ?
C3 C4 C31 108.8(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C34 H34A 109.5 . . ?
C2 C34 H34B 109.5 . . ?
C2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
C2 C33 H33A 109.5 . . ?
C2 C33 H33B 109.5 . . ?
C2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C31 H31A 109.5 . . ?
C4 C31 H31B 109.5 . . ?
C4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_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 2.673
_oxdiff_exptl_absorpt_empirical_full_min 0.568
####################################################################### 
# 
# 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_aj0284
_database_code_depnum_ccdc_archive 'CCDC 1868056'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2018-09-16 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_audit_creation_date             2018-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H28 N, C F3 O3 S'
_chemical_formula_sum            'C19 H28 F3 N O3 S'
_chemical_formula_weight         407.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H24F3NO3S
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.1987(12)
_cell_length_b                   8.2153(3)
_cell_length_c                   15.7716(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.860(4)
_cell_angle_gamma                90
_cell_volume                     4336.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0690
_cell_measurement_theta_min      3.1350
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
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    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -9 29 0.2564
-9 -1 -40 0.2556
-1 10 -26 0.3924
-2 -9 30 0.2693
-6 -8 34 0.2707
-19 -1 34 0.2905
-20 4 20 0.3891
22 2 -15 0.3559
-21 -3 18 0.3545
-9 -9 29 0.3044
-20 -3 -6 0.3711
-19 2 -17 0.4017
13 9 7 0.5313
7 1 42 0.2263
-7 -1 -42 0.2383
6 10 17 0.5169
-6 -9 -24 0.3547
1 1 47 0.1661
-1 -1 -47 0.1670
0 -7 -38 0.2737
-3 1 48 0.1201
3 -1 -48 0.1152
-9 0 47 0.1105
6 1 -48 0.1544
-7 0 48 0.0889
7 -1 -48 0.1602

_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.773
_exptl_crystal_size_min          0.235
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.8958 -8.9782 28.7022 -0.0752 -0.0137 -0.9971
-8.5086 -0.6663 -39.7212 0.8518 0.1541 0.5006
-1.4655 9.5160 -26.0760 -0.0029 0.0131 0.9999
-1.8015 -9.0505 30.0108 -0.0258 0.1451 -0.9891
-6.2953 -8.0026 34.2045 -0.0647 0.3602 -0.9306
-18.5149 -1.2356 33.8894 -0.1663 0.9208 -0.3528
-20.0167 3.9932 19.9977 -0.1624 0.9589 0.1967
22.0068 2.0087 -14.9913 -0.2510 -0.9673 0.1512
-21.0064 -3.0085 17.9930 0.2315 0.9321 -0.2661
-9.0001 -9.0054 29.0045 0.1207 0.4387 -0.9173
-19.9971 -3.0079 -6.0183 0.6139 0.7739 0.0169
-18.9998 1.9936 -17.0211 0.5349 0.7207 0.4958
12.9872 9.0065 7.0165 -0.7954 -0.4290 0.4499
6.9840 1.0024 42.0265 -0.8788 -0.0770 -0.4929
-6.9840 -1.0024 -42.0265 0.8788 0.0770 0.4929
5.9808 10.0040 17.0170 -0.8828 -0.0821 0.4541
-5.9795 -9.0038 -24.0201 0.9509 0.0564 -0.2986
0.9810 1.0001 47.0248 -0.8522 0.1958 -0.5066
-0.9810 -1.0001 -47.0248 0.8522 -0.1958 0.5066
0.0241 -7.0010 -38.0221 0.9768 -0.2435 -0.0345
-3.0201 0.9986 48.0225 -0.7955 0.3663 -0.4874
3.0201 -0.9986 -48.0225 0.7955 -0.3663 0.4874
-9.0194 -0.0038 47.0173 -0.6198 0.6015 -0.4991
6.0178 1.0029 -48.0195 0.6427 -0.4738 0.6054
-7.0194 -0.0031 48.0192 -0.6732 0.5235 -0.5269
7.0208 -0.9971 -48.0197 0.7221 -0.5319 0.4562

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23027
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  36.00   0.50    6.13    --    7.20  46.00  64.00   50
  2  ω    -60.00 -35.00   0.50    6.13    --   -7.60 -46.00 -84.00   50
  3  ω     -4.00  21.00   0.50    6.13    --   -7.60  46.00  64.00   50
  4  ω     50.00  96.00   0.50    6.13    --    7.20  77.00   0.00   92
  5  ω    -80.00  37.00   0.50    6.13    --    7.20 -57.00-180.00  234
  6  ω     51.00  93.00   0.50    6.13    --    7.20  77.00-120.00   84
  7  ω    -63.00  40.00   0.50    6.13    --    7.20 -82.00 150.00  206
  8  ω    -35.00  -6.00   0.50    6.13    --   -7.60 -82.00  60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183217000
_diffrn_orient_matrix_UB_12      -0.0488855000
_diffrn_orient_matrix_UB_13      -0.0167005000
_diffrn_orient_matrix_UB_21      -0.0414068000
_diffrn_orient_matrix_UB_22      0.0082938000
_diffrn_orient_matrix_UB_23      0.0048505000
_diffrn_orient_matrix_UB_31      -0.0078296000
_diffrn_orient_matrix_UB_32      0.0706804000
_diffrn_orient_matrix_UB_33      -0.0121122000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3930
_reflns_number_total             4493
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         0.508
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.057
_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)+(0.0501P)²+5.2914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1087
_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 Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C7(H7), C9(H9)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C11(H11A,H11B,H11C)
;
_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
N1 N 0.16325(4) -0.07514(15) 0.31909(8) 0.0159(3) Uani 1 1 d . . . . .
C1 C 0.15388(4) 0.04414(18) 0.36394(9) 0.0158(3) Uani 1 1 d . . . . .
C12 C 0.13576(5) -0.19767(18) 0.26695(9) 0.0192(3) Uani 1 1 d . . . . .
H12 H 0.152718 -0.273511 0.242793 0.023 Uiso 1 1 calc R . . . .
C2 C 0.19003(4) 0.13670(18) 0.41251(9) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.11295(4) 0.09019(18) 0.37301(10) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.20787(4) -0.09313(18) 0.32503(9) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.09173(5) 0.2096(2) 0.31957(11) 0.0235(3) Uani 1 1 d . . . . .
H6 H 0.101863 0.252140 0.273848 0.028 Uiso 1 1 calc R . . . .
C15 C 0.21704(5) -0.0935(2) 0.23438(10) 0.0241(3) Uani 1 1 d . . . . .
H15A H 0.206976 -0.191851 0.204897 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.245419 -0.087615 0.238670 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.204506 -0.001308 0.202510 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.10825(6) -0.1170(2) 0.19010(11) 0.0296(4) Uani 1 1 d . . . . .
H14A H 0.089362 -0.048850 0.210637 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.094216 -0.199269 0.152511 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.123847 -0.052084 0.158762 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.11395(5) -0.2981(2) 0.32379(11) 0.0247(4) Uani 1 1 d . . . . .
H13A H 0.132542 -0.332638 0.374797 0.037 Uiso 1 1 calc GR . . . .
H13B H 0.102165 -0.391879 0.292177 0.037 Uiso 1 1 calc GR . . . .
H13C H 0.093378 -0.233233 0.340256 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.09760(5) 0.0287(2) 0.44195(10) 0.0235(3) Uani 1 1 d . . . . .
H10 H 0.111745 -0.049532 0.478500 0.028 Uiso 1 1 calc R . . . .
C16 C 0.22170(5) -0.2504(2) 0.37313(11) 0.0240(3) Uani 1 1 d . . . . .
H16A H 0.213766 -0.250443 0.428091 0.036 Uiso 1 1 calc GR . . . .
H16B H 0.250266 -0.258280 0.382198 0.036 Uiso 1 1 calc GR . . . .
H16C H 0.209778 -0.341655 0.339417 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.18540(5) 0.3199(2) 0.39542(11) 0.0257(4) Uani 1 1 d . . . . .
H18A H 0.180995 0.339795 0.334206 0.039 Uiso 1 1 calc GR . . . .
H18B H 0.209267 0.374958 0.423911 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.163050 0.359848 0.417426 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.19406(5) 0.1036(2) 0.50986(10) 0.0250(4) Uani 1 1 d . . . . .
H17A H 0.171422 0.148452 0.528979 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.218080 0.153386 0.541390 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.195175 -0.011678 0.520014 0.037 Uiso 1 1 calc GR . . . .
C3 C 0.22403(5) 0.0624(2) 0.37488(11) 0.0258(4) Uani 1 1 d . . . . .
H3A H 0.246525 0.035979 0.421164 0.031 Uiso 1 1 calc R . . . .
H3B H 0.232918 0.139257 0.336157 0.031 Uiso 1 1 calc R . . . .
C7 C 0.05551(5) 0.2645(2) 0.33489(13) 0.0327(4) Uani 1 1 d . . . . .
H7 H 0.041406 0.343476 0.298826 0.039 Uiso 1 1 calc R . . . .
C9 C 0.06119(5) 0.0848(2) 0.45570(12) 0.0329(4) Uani 1 1 d . . . . .
H9 H 0.050911 0.041675 0.501091 0.039 Uiso 1 1 calc R . . . .
C8 C 0.03975(5) 0.2034(3) 0.40348(14) 0.0368(4) Uani 1 1 d . . . . .
C11 C 0.00046(7) 0.2653(4) 0.4206(2) 0.0647(7) Uani 1 1 d . . . . .
H11A H -0.002726 0.377970 0.404423 0.097 Uiso 1 1 calc GR . . . .
H11B H 0.000249 0.254101 0.481095 0.097 Uiso 1 1 calc GR . . . .
H11C H -0.021100 0.203308 0.387156 0.097 Uiso 1 1 calc GR . . . .
S1 S 0.15900(2) 0.36949(5) 0.11659(2) 0.02010(12) Uani 1 1 d . . . . .
F2 F 0.08915(3) 0.48056(13) 0.13536(7) 0.0341(3) Uani 1 1 d . . . . .
F3 F 0.10797(4) 0.56673(18) 0.02180(9) 0.0595(4) Uani 1 1 d . . . . .
F1 F 0.08642(3) 0.32251(18) 0.02620(9) 0.0572(4) Uani 1 1 d . . . . .
O2 O 0.17766(4) 0.50989(17) 0.16102(10) 0.0436(4) Uani 1 1 d . . . . .
O3 O 0.17320(4) 0.32070(18) 0.04104(8) 0.0373(3) Uani 1 1 d . . . . .
O1 O 0.15312(5) 0.23793(18) 0.17247(10) 0.0474(4) Uani 1 1 d . . . . .
C19 C 0.10814(5) 0.4374(2) 0.07269(11) 0.0265(4) Uani 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
N1 C1 1.2870(19) . ?
N1 C12 1.5019(18) . ?
N1 C4 1.5168(19) . ?
C1 C2 1.518(2) . ?
C1 C5 1.485(2) . ?
C12 H12 0.9800 . ?
C12 C14 1.525(2) . ?
C12 C13 1.522(2) . ?
C2 C18 1.532(2) . ?
C2 C17 1.537(2) . ?
C2 C3 1.536(2) . ?
C5 C6 1.396(2) . ?
C5 C10 1.395(2) . ?
C4 C15 1.525(2) . ?
C4 C16 1.524(2) . ?
C4 C3 1.542(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.386(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.397(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.385(3) . ?
C8 C11 1.512(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
S1 O2 1.4301(13) . ?
S1 O3 1.4332(13) . ?
S1 O1 1.4346(14) . ?
S1 C19 1.8221(17) . ?
F2 C19 1.3373(19) . ?
F3 C19 1.331(2) . ?
F1 C19 1.325(2) . ?

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 N1 C12 127.79(13) . . ?
C1 N1 C4 113.65(12) . . ?
C12 N1 C4 118.50(12) . . ?
N1 C1 C2 112.95(13) . . ?
N1 C1 C5 126.37(13) . . ?
C5 C1 C2 120.65(13) . . ?
N1 C12 H12 106.6 . . ?
N1 C12 C14 111.01(12) . . ?
N1 C12 C13 111.61(12) . . ?
C14 C12 H12 106.6 . . ?
C13 C12 H12 106.6 . . ?
C13 C12 C14 114.01(14) . . ?
C1 C2 C18 111.07(13) . . ?
C1 C2 C17 108.17(12) . . ?
C1 C2 C3 102.03(12) . . ?
C18 C2 C17 109.53(13) . . ?
C18 C2 C3 112.44(13) . . ?
C3 C2 C17 113.33(13) . . ?
C6 C5 C1 120.29(14) . . ?
C10 C5 C1 119.73(14) . . ?
C10 C5 C6 119.51(15) . . ?
N1 C4 C15 109.90(12) . . ?
N1 C4 C16 108.58(12) . . ?
N1 C4 C3 101.61(11) . . ?
C15 C4 C3 111.02(13) . . ?
C16 C4 C15 111.25(13) . . ?
C16 C4 C3 114.00(13) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.73(16) . . ?
C7 C6 H6 120.1 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.72(16) . . ?
C9 C10 H10 120.1 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C3 C4 107.83(12) . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.28(17) . . ?
C8 C7 H7 119.4 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.58(17) . . ?
C8 C9 H9 119.2 . . ?
C7 C8 C11 121.0(2) . . ?
C9 C8 C7 118.16(16) . . ?
C9 C8 C11 120.8(2) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 S1 O3 116.08(9) . . ?
O2 S1 O1 114.29(10) . . ?
O2 S1 C19 103.55(8) . . ?
O3 S1 O1 114.47(9) . . ?
O3 S1 C19 103.29(8) . . ?
O1 S1 C19 102.76(9) . . ?
F2 C19 S1 111.78(11) . . ?
F3 C19 S1 111.05(12) . . ?
F3 C19 F2 106.94(14) . . ?
F1 C19 S1 112.02(12) . . ?
F1 C19 F2 107.18(14) . . ?
F1 C19 F3 107.60(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C18 128.92(14) . . . . ?
N1 C1 C2 C17 -110.84(14) . . . . ?
N1 C1 C2 C3 8.89(16) . . . . ?
N1 C1 C5 C6 -95.07(19) . . . . ?
N1 C1 C5 C10 92.83(19) . . . . ?
N1 C4 C3 C2 13.14(16) . . . . ?
C1 N1 C12 C14 66.31(19) . . . . ?
C1 N1 C12 C13 -62.08(19) . . . . ?
C1 N1 C4 C15 -125.69(14) . . . . ?
C1 N1 C4 C16 112.42(14) . . . . ?
C1 N1 C4 C3 -8.06(16) . . . . ?
C1 C2 C3 C4 -13.44(16) . . . . ?
C1 C5 C6 C7 -172.81(15) . . . . ?
C1 C5 C10 C9 173.24(15) . . . . ?
C12 N1 C1 C2 176.56(13) . . . . ?
C12 N1 C1 C5 -1.3(2) . . . . ?
C12 N1 C4 C15 56.93(16) . . . . ?
C12 N1 C4 C16 -64.96(15) . . . . ?
C12 N1 C4 C3 174.56(12) . . . . ?
C2 C1 C5 C6 87.23(18) . . . . ?
C2 C1 C5 C10 -84.86(18) . . . . ?
C5 C1 C2 C18 -53.10(18) . . . . ?
C5 C1 C2 C17 67.14(17) . . . . ?
C5 C1 C2 C3 -173.12(13) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C5 C10 C9 C8 -1.2(3) . . . . ?
C4 N1 C1 C2 -0.52(17) . . . . ?
C4 N1 C1 C5 -178.37(13) . . . . ?
C4 N1 C12 C14 -116.73(15) . . . . ?
C4 N1 C12 C13 114.88(14) . . . . ?
C6 C5 C10 C9 1.1(2) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C8 C11 179.2(2) . . . . ?
C15 C4 C3 C2 129.96(14) . . . . ?
C10 C5 C6 C7 -0.7(2) . . . . ?
C10 C9 C8 C7 1.0(3) . . . . ?
C10 C9 C8 C11 -178.8(2) . . . . ?
C16 C4 C3 C2 -103.45(15) . . . . ?
C18 C2 C3 C4 -132.50(14) . . . . ?
C17 C2 C3 C4 102.60(15) . . . . ?
O2 S1 C19 F2 -61.75(14) . . . . ?
O2 S1 C19 F3 57.59(14) . . . . ?
O2 S1 C19 F1 177.93(13) . . . . ?
O3 S1 C19 F2 176.82(12) . . . . ?
O3 S1 C19 F3 -63.85(14) . . . . ?
O3 S1 C19 F1 56.50(15) . . . . ?
O1 S1 C19 F2 57.49(14) . . . . ?
O1 S1 C19 F3 176.82(13) . . . . ?
O1 S1 C19 F1 -62.83(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.238 0.250 118.2 31.9 '1.5 (acetonitrile) 33e-'
2 0.000 0.238 0.750 118.2 31.9 '1.5 (acetonitrile) 33e-'
3 0.500 0.262 0.250 118.2 31.9 '1.5 (acetonitrile) 33e-'
4 0.500 0.738 0.750 118.2 31.9 '1.5 (acetonitrile) 33e-'

_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 1.627
_oxdiff_exptl_absorpt_empirical_full_min 0.415
####################################################################### 
# 
# 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_aj0254
_database_code_depnum_ccdc_archive 'CCDC 1868055'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2018-09-16 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_audit_creation_date             2018-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C F3 O3 S), 2(C F3.5 O3 S), 4(C21 H34 N), 2(C24 H33 N)'
_chemical_formula_sum            'C138 H202 F19 N6 O18 S6'
_chemical_formula_weight         2786.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H18N2F3O3S
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.9188(12)
_cell_length_b                   10.3807(6)
_cell_length_c                   35.7997(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.509(4)
_cell_angle_gamma                90
_cell_volume                     6970.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6270
_cell_measurement_theta_min      2.9340
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
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    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2966
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-25 -2 -7 0.0900
25 -1 13 0.1514
19 10 -14 0.1151
-10 13 9 0.2075
10 -13 -15 0.2482
2 1 -50 0.1639
5 -10 35 0.2924
-7 -1 50 0.1858
7 1 -50 0.1503
-14 -2 46 0.1450
-19 10 12 0.1707
15 1 -45 0.1208
20 -9 -16 0.1878
21 2 -35 0.0838
-24 6 12 0.1329
24 -6 -11 0.1572
24 2 -26 0.0491
-26 -3 14 0.0306
26 2 -12 0.0595

_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.097
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-25.4455 -2.0571 -6.9036 -0.9449 -0.1708 0.2792
24.7197 -0.5682 12.5142 0.8661 0.1565 -0.4748
19.0541 9.9037 -13.7548 0.8767 0.1586 0.4542
-10.1223 13.3865 9.2952 0.1248 -0.6918 0.7112
10.1860 -13.0465 -14.6293 -0.1378 0.7638 -0.6306
2.1713 1.0141 -50.2930 -0.1390 0.7671 0.6263
5.0543 -10.0316 35.1539 0.0257 -0.1598 -1.0045
-7.0250 -1.0181 50.0317 -0.0240 -0.8278 -0.5653
7.0250 1.0181 -50.0317 0.0240 0.8278 0.5653
-14.0172 -2.0129 46.0107 -0.3073 -0.8290 -0.4857
-19.0870 10.0208 11.8377 -0.2664 -0.7464 0.6120
15.0243 1.0105 -44.9958 0.3145 0.8580 0.4091
20.0823 -9.0185 -15.8477 0.3114 0.7900 -0.5237
21.0126 2.0033 -34.9729 0.5933 0.7539 0.2700
-24.0588 6.0191 11.8585 -0.5565 -0.6893 0.4618
24.0582 -6.0195 -10.8575 0.5613 0.6740 -0.4738
24.0080 1.9974 -25.9526 0.7365 0.6561 0.1263
-25.9939 -2.9921 13.9432 -0.8916 -0.4682 -0.0115
26.0001 1.9899 -11.9312 0.8703 0.4685 -0.0650

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            47739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -57.00   1.00  144.49    --    3.60 -53.00  63.00   27
  2  ω     14.00  40.00   1.00  144.49    --    3.60  53.00-151.00   26
  3  ω    -58.00 -33.00   1.00  144.49    --   -3.90 -53.00  63.00   25
  4  ω      2.00  27.00   1.00  144.49    --   -3.90  53.00-151.00   25
  5  ω     10.00  35.00   1.00  144.49    --    3.60 -82.00 -60.00   25
  6  ω    -51.00  93.00   1.00  144.49    --    3.60  19.00   0.00  144
  7  ω    -26.00   0.00   1.00  144.49    --   -3.90  57.00 120.00   26
  8  ω    -30.00  18.00   1.00  144.49    --   -3.90 -82.00  90.00   48
  9  ω    -34.00  21.00   1.00  144.49    --   -3.90 -77.00 150.00   55
 10  ω    -60.00 -13.00   1.00  144.49    --   -3.90 -82.00  30.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0333059000
_diffrn_orient_matrix_UB_12      0.0311503000
_diffrn_orient_matrix_UB_13      0.0048304000
_diffrn_orient_matrix_UB_21      0.0133668000
_diffrn_orient_matrix_UB_22      -0.0309506000
_diffrn_orient_matrix_UB_23      -0.0152994000
_diffrn_orient_matrix_UB_31      -0.0119725000
_diffrn_orient_matrix_UB_32      0.0523476000
_diffrn_orient_matrix_UB_33      -0.0119143000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5704
_reflns_number_total             7598
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         1.107
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.1590
_refine_ls_restrained_S_all      1.182
_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)+(0.1332P)²+107.6142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3767
_refine_ls_wR_factor_ref         0.3960
_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. Uiso/Uaniso restraints and constraints
Uanis(F01Q) \\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of
0.0002
Uanis(F01D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C01E) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01P) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.002
Uanis(C01M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H00K(0.5) H00M(0.5) H01Y(0.5) H(0.5) F01D(0.25) F01G(0.5)
 H0AA(0.5) HE(0.5) HF(0.5) H01P(0.5) H01Q(0.5) H01D(0.5) H01E(0.5) H01F(0.5)
 F01Q(0.5) C01U(0.5) H01X(0.5) O1(0.5) O2(0.5) O1AA(0.5) O0AA(0.5) O3(0.5)
 O6(0.5) F13(0.5) F1(0.5) F0AA(0.5) F2(0.5)
4.a Riding coordinates:
 C01J(H0AA,HE,HF), C01O(H01D,H01E,H01F)
4.b Ternary CH refined with riding coordinates:
 C00D(H00D), C00N(H00N), C00P(H00P)
4.c Secondary CH2 refined with riding coordinates:
 C00Z(H00K,H00M), C010(H01Y,H), C01L(H01P,H01Q), C01S(H01S,H01T)
4.d Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00R(H00R), C00X(H00X), C016(H016), C01R(H01R), C01U(H01X)
4.e Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00M(H00E,H00F,H00G), C00T(H00H,H00I,H00J), C00Y(H00O,
 H00Q,H00S), C011(H01G,H01H,H01I), C012(H01Z,HA,HB), C017(H01J,H01K,H01L),
 C01C(H01M,H01N,H01O), C01E(H01A,H01B,H01C), C01F(H01,HC,HD), C01K(H1AA,HG,HH),
 C01T(H01U,H01V,H01W)
;
_atom_sites_solution_hydrogens   mixed
_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
S001 S 0.39139(12) 0.500000 0.70435(6) 0.0289(6) Uani 1 2 d S T P . .
S002 S 0.03224(12) 0.500000 0.37629(6) 0.0291(6) Uani 1 2 d S T P . .
S003 S 0.21922(12) 0.000000 0.54131(6) 0.0365(7) Uani 1 2 d S T P . .
N004 N 0.3861(3) 0.000000 0.73403(17) 0.0135(13) Uani 1 2 d S T P . .
F005 F 0.5133(3) 0.6010(5) 0.69186(18) 0.0715(17) Uani 1 1 d . . . . .
N006 N 0.0551(4) 1.000000 0.40127(19) 0.0234(16) Uani 1 2 d S T P . .
N007 N 0.2350(4) 0.500000 0.56134(19) 0.0220(15) Uani 1 2 d S T P . .
F008 F 0.5180(4) 0.500000 0.7429(2) 0.092(3) Uani 1 2 d S T P . .
C009 C 0.2931(4) 0.000000 0.6851(2) 0.0151(16) Uani 1 2 d S T P . .
C00A C 0.1755(4) 0.500000 0.5858(2) 0.0228(18) Uani 1 2 d S T P . .
C00B C 0.3719(4) 0.000000 0.6981(2) 0.0179(16) Uani 1 2 d S T P . .
O00C O 0.3757(3) 0.6130(6) 0.7228(2) 0.073(2) Uani 1 1 d . . . . .
C00D C 0.4585(4) 0.000000 0.7569(2) 0.0184(17) Uani 1 2 d S T P . .
H00D H 0.450437 0.000002 0.783411 0.022 Uiso 1 2 calc RS T P . .
C00E C 0.3217(4) 0.000000 0.7544(2) 0.0181(17) Uani 1 2 d S T P . .
C00F C 0.1331(4) 0.500000 0.5174(2) 0.027(2) Uani 1 2 d S T P . .
C00G C 0.4237(4) 0.000000 0.6706(2) 0.0190(17) Uani 1 2 d S T P . .
C00H C 0.0430(4) 1.000000 0.3652(2) 0.0250(19) Uani 1 2 d S T P . .
C00I C 0.3230(4) 0.1197(6) 0.77851(18) 0.0291(14) Uani 1 1 d . . . . .
H00A H 0.363256 0.116353 0.797795 0.044 Uiso 1 1 calc GR . . . .
H00B H 0.279887 0.124290 0.789951 0.044 Uiso 1 1 calc GR . . . .
H00C H 0.326570 0.194408 0.763076 0.044 Uiso 1 1 calc GR . . . .
C00J C -0.0351(5) 1.000000 0.3500(2) 0.0252(19) Uani 1 2 d S T P . .
C00K C 0.2597(5) 0.500000 0.4956(2) 0.026(2) Uani 1 2 d S T P . .
C00L C 0.4454(3) 0.1151(7) 0.65603(16) 0.0281(14) Uani 1 1 d . . . . .
H00L H 0.431465 0.193072 0.665581 0.034 Uiso 1 1 calc R . . . .
C00M C 0.4988(3) 0.1227(6) 0.75099(17) 0.0250(13) Uani 1 1 d . . . . .
H00E H 0.514592 0.120885 0.726574 0.038 Uiso 1 1 calc GR . . . .
H00F H 0.539392 0.129556 0.770029 0.038 Uiso 1 1 calc GR . . . .
H00G H 0.468074 0.195478 0.752615 0.038 Uiso 1 1 calc GR . . . .
C00N C 0.3097(5) 0.500000 0.5803(2) 0.028(2) Uani 1 2 d S T P . .
H00N H 0.305857 0.500003 0.607311 0.034 Uiso 1 2 calc RS T P . .
C00O C 0.5081(5) 0.000000 0.6125(2) 0.032(2) Uani 1 2 d S T P . .
C00P C 0.1253(4) 1.000000 0.4261(2) 0.027(2) Uani 1 2 d S T P . .
H00P H 0.114066 1.000004 0.452011 0.032 Uiso 1 2 calc RS T P . .
C00Q C -0.0122(5) 1.000000 0.4200(2) 0.033(2) Uani 1 2 d S T P . .
C00R C 0.4870(3) 0.1141(7) 0.62775(18) 0.0339(16) Uani 1 1 d . . . . .
H00R H 0.501705 0.192023 0.618471 0.041 Uiso 1 1 calc R . . . .
C00S C 0.2138(5) 0.500000 0.5261(2) 0.0223(18) Uani 1 2 d S T P . .
C00T C 0.2728(3) -0.1215(6) 0.66153(19) 0.0289(14) Uani 1 1 d . . . . .
H00H H 0.294436 -0.118260 0.638734 0.043 Uiso 1 1 calc GR . . . .
H00I H 0.221944 -0.125730 0.655416 0.043 Uiso 1 1 calc GR . . . .
H00J H 0.289453 -0.196454 0.675762 0.043 Uiso 1 1 calc GR . . . .
C00U C 0.4887(5) 0.500000 0.7072(3) 0.031(2) Uani 1 2 d S T P . .
C00V C 0.3267(5) 0.500000 0.4304(2) 0.041(3) Uani 1 2 d S T P . .
C00W C 0.3105(5) 0.000000 0.5316(3) 0.035(2) Uani 1 2 d S T P D .
C00X C 0.2766(4) 0.3877(7) 0.47924(19) 0.0356(16) Uani 1 1 d . . . . .
H00X H 0.265517 0.309877 0.489990 0.043 Uiso 1 1 calc R . . . .
C00Y C 0.1788(5) 0.6193(8) 0.6094(2) 0.049(2) Uani 1 1 d . . . . .
H00O H 0.222109 0.619266 0.626738 0.074 Uiso 1 1 calc GR . . . .
H00Q H 0.138653 0.621336 0.623282 0.074 Uiso 1 1 calc GR . . . .
H00S H 0.177782 0.693771 0.593486 0.074 Uiso 1 1 calc GR . . . .
C00Z C 0.2604(5) 0.000000 0.7222(2) 0.055(4) Uani 1 2 d S T P . .
H00K H 0.230947 0.075825 0.723621 0.066 Uiso 0.5 1 calc R . . . .
H00M H 0.230947 -0.075825 0.723621 0.066 Uiso 0.5 1 calc R . . . .
C010 C 0.1098(5) 0.500000 0.5560(3) 0.045(3) Uani 1 2 d S T P . .
H01Y H 0.081023 0.424280 0.559015 0.054 Uiso 0.5 1 calc R . . . .
H H 0.081023 0.575720 0.559015 0.054 Uiso 0.5 1 calc R . . . .
C011 C -0.0145(4) 1.1196(8) 0.4431(2) 0.0441(19) Uani 1 1 d . . . . .
H01G H 0.019873 1.113061 0.465266 0.066 Uiso 1 1 calc GR . . . .
H01H H -0.061266 1.129712 0.450333 0.066 Uiso 1 1 calc GR . . . .
H01I H -0.003452 1.192874 0.428546 0.066 Uiso 1 1 calc GR . . . .
C012 C 0.3492(4) 0.6235(8) 0.5734(2) 0.0437(19) Uani 1 1 d . . . . .
H01Z H 0.360988 0.623619 0.548111 0.066 Uiso 1 1 calc GR . . . .
HA H 0.392177 0.628614 0.590866 0.066 Uiso 1 1 calc GR . . . .
HB H 0.319446 0.696274 0.576865 0.066 Uiso 1 1 calc GR . . . .
C013 C 0.1213(5) 0.500000 0.3635(3) 0.041(3) Uani 1 2 d S T P A .
C015 C 0.0998(5) 1.000000 0.3406(2) 0.047(3) Uani 1 2 d S T P . .
C016 C 0.3099(4) 0.3864(10) 0.4469(2) 0.049(2) Uani 1 1 d . . . . .
H016 H 0.320840 0.308324 0.436262 0.058 Uiso 1 1 calc R . . . .
C017 C 0.1676(4) 1.1223(9) 0.4219(2) 0.049(2) Uani 1 1 d . . . . .
H01J H 0.190497 1.116855 0.399515 0.073 Uiso 1 1 calc GR . . . .
H01K H 0.203114 1.132326 0.443441 0.073 Uiso 1 1 calc GR . . . .
H01L H 0.136071 1.195102 0.420039 0.073 Uiso 1 1 calc GR . . . .
O018 O 0.3718(7) 0.500000 0.6653(3) 0.123(6) Uani 1 2 d S T P . .
C019 C 0.5533(5) 0.000000 0.5793(3) 0.068(5) Uani 1 2 d S T P . .
C01A C 0.3634(6) 0.500000 0.3948(3) 0.072(5) Uani 1 2 d S T P . .
C01B C 0.2023(6) 0.9417(10) 0.3007(3) 0.072(3) Uani 1 1 d . . . . .
C01C C -0.0536(4) 0.8808(8) 0.3261(2) 0.053(2) Uani 1 1 d . . . . .
H01M H -0.026191 0.880215 0.305293 0.079 Uiso 1 1 calc GR . . . .
H01N H -0.103469 0.881628 0.316633 0.079 Uiso 1 1 calc GR . . . .
H01O H -0.042732 0.805098 0.341137 0.079 Uiso 1 1 calc GR . . . .
F01D F 0.1709(11) 0.500000 0.3876(6) 0.068(5) Uani 0.5 2 d S TU P A 1
C01E C 0.5385(5) -0.1185(9) 0.5548(2) 0.055(2) Uani 1 1 d . U . . .
H01A H 0.551483 -0.194303 0.569475 0.082 Uiso 1 1 calc GR . . . .
H01B H 0.566077 -0.114457 0.534109 0.082 Uiso 1 1 calc GR . . . .
H01C H 0.488740 -0.121917 0.545233 0.082 Uiso 1 1 calc GR . . . .
C01F C 0.1096(4) 0.3782(11) 0.4951(3) 0.072(3) Uani 1 1 d . . . . .
H01 H 0.127016 0.380852 0.471095 0.108 Uiso 1 1 calc GR . . . .
HC H 0.058529 0.373414 0.491372 0.108 Uiso 1 1 calc GR . . . .
HD H 0.128657 0.303765 0.508854 0.108 Uiso 1 1 calc GR . . . .
F01G F 0.1469(7) 0.3701(14) 0.3573(4) 0.088(4) Uani 0.5 1 d . . . A 2
C01J C 0.4444(8) 0.500000 0.4072(4) 0.068(4) Uani 1 2 d S TU P . .
H0AA H 0.468678 0.531360 0.387110 0.102 Uiso 0.5 1 d R . . B -1
HE H 0.459958 0.413860 0.413630 0.102 Uiso 0.5 1 d R . . B -1
HF H 0.454978 0.554780 0.428820 0.102 Uiso 0.5 1 d R . . B -1
C01K C 0.3434(5) 0.3814(10) 0.3707(3) 0.066(3) Uani 1 1 d . U . . .
H1AA H 0.356198 0.305198 0.385275 0.099 Uiso 1 1 calc GR . . . .
HG H 0.368427 0.382644 0.349077 0.099 Uiso 1 1 calc GR . . . .
HH H 0.292966 0.381387 0.362688 0.099 Uiso 1 1 calc GR . . . .
C01L C -0.0700(6) 1.000000 0.3861(3) 0.063(3) Uani 1 2 d S TU P . .
H01P H -0.099805 1.075719 0.386845 0.075 Uiso 0.5 1 calc R . . . .
H01Q H -0.099805 0.924281 0.386844 0.075 Uiso 0.5 1 calc R . . . .
C01M C 0.1240(7) 0.8839(14) 0.3290(3) 0.087(4) Uani 1 1 d . U . . .
C01O C 0.6328(7) 0.000000 0.5963(4) 0.061(3) Uani 1 2 d S TU P . .
H01D H 0.637013 -0.035130 0.621310 0.092 Uiso 0.5 1 d R . . C -1
H01E H 0.650663 0.086670 0.597391 0.092 Uiso 0.5 1 d R . . C -1
H01F H 0.659973 -0.051540 0.581060 0.092 Uiso 0.5 1 d R . . C -1
C01P C 0.2740(8) 0.9251(11) 0.2729(3) 0.084(3) Uani 1 1 d . U . . .
F01Q F 0.1613(9) 0.5723(17) 0.3908(6) 0.107(5) Uani 0.5 1 d . U . A 2
C01R C 0.3271(7) 1.000000 0.2774(5) 0.110(8) Uani 1 2 d S T P . .
H01R H 0.376695 1.000001 0.281525 0.132 Uiso 1 2 calc RS T P . .
C01S C 0.2382(9) 0.9124(16) 0.2312(3) 0.121(6) Uani 1 1 d . . . . .
H01S H 0.191137 0.873658 0.228278 0.146 Uiso 1 1 calc R . . . .
H01T H 0.268325 0.873655 0.214299 0.146 Uiso 1 1 calc R . . . .
C01T C 0.3160(8) 0.8016(15) 0.2839(5) 0.122(6) Uani 1 1 d . . . . .
H01U H 0.343033 0.777814 0.264032 0.183 Uiso 1 1 calc GR . . . .
H01V H 0.283489 0.733410 0.287822 0.183 Uiso 1 1 calc GR . . . .
H01W H 0.347823 0.816072 0.306650 0.183 Uiso 1 1 calc GR . . . .
C01U C 0.1722(10) 0.846(2) 0.3075(4) 0.060(5) Uani 0.5 1 d . . . . .
H01X H 0.180557 0.763146 0.299487 0.072 Uiso 0.5 1 calc R . . . .
O1 O 0.1803(6) -0.0432(8) 0.5083(2) 0.039(3) Uani 0.5 1 d . . . D .
O2 O -0.0078(6) 0.4280(12) 0.3436(3) 0.055(3) Uiso 0.5 1 d . . . E .
O1AA O 0.2207(5) 0.0608(13) 0.5744(3) 0.057(4) Uani 0.5 1 d . . . D 2
O0AA O 0.2066(6) 0.1478(15) 0.5462(4) 0.071(4) Uani 0.5 1 d . . . D 1
O3 O 0.0396(6) 0.5947(12) 0.4083(3) 0.046(3) Uani 0.5 1 d . . . E 2
O6 O 0.0193(8) 0.6132(12) 0.3827(4) 0.060(3) Uani 0.5 1 d . . . E 1
F13 F 0.3549(4) 0.0537(11) 0.5610(3) 0.067(3) Uani 0.5 1 d . . . . .
F1 F 0.1245(5) 0.4501(10) 0.3312(3) 0.062(3) Uani 0.5 1 d . . . A 1
F0AA F 0.3331(9) 0.1030(16) 0.5232(5) 0.071(5) Uani 0.5 1 d . . . D 1
F2 F 0.3188(9) 0.0819(15) 0.5024(4) 0.063(4) Uani 0.5 1 d . . . D 2


_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
S001 O00C 1.397(6) . ?
S001 O00C 1.397(6) 6_565 ?
S001 C00U 1.830(10) . ?
S001 O018 1.398(9) . ?
S002 C013 1.802(11) . ?
S002 O2 1.507(12) 6_565 ?
S002 O2 1.507(12) . ?
S002 O3 1.503(10) . ?
S002 O3 1.503(10) 6_565 ?
S002 O6 1.228(13) 6_565 ?
S002 O6 1.228(13) . ?
S003 C00W 1.805(10) . ?
S003 O1 1.382(8) 6 ?
S003 O1 1.382(8) . ?
S003 O1AA 1.339(9) 6 ?
S003 O1AA 1.339(10) . ?
S003 O0AA 1.566(16) . ?
S003 O0AA 1.566(16) 6 ?
N004 C00B 1.279(10) . ?
N004 C00D 1.502(9) . ?
N004 C00E 1.500(10) . ?
F005 C00U 1.299(7) . ?
N006 C00H 1.282(10) . ?
N006 C00P 1.498(10) . ?
N006 C00Q 1.515(11) . ?
N007 C00A 1.512(11) . ?
N007 C00N 1.486(11) . ?
N007 C00S 1.273(11) . ?
F008 C00U 1.325(12) . ?
C009 C00B 1.502(10) . ?
C009 C00T 1.537(7) . ?
C009 C00T 1.537(7) 6 ?
C009 C00Z 1.537(12) . ?
C00A C00Y 1.497(8) . ?
C00A C00Y 1.497(8) 6_565 ?
C00A C010 1.530(12) . ?
C00B C00G 1.477(11) . ?
C00D H00D 0.9800 . ?
C00D C00M 1.514(7) . ?
C00D C00M 1.514(7) 6 ?
C00E C00I 1.510(8) . ?
C00E C00I 1.510(8) 6 ?
C00E C00Z 1.525(11) . ?
C00F C00S 1.517(12) . ?
C00F C010 1.503(12) . ?
C00F C01F 1.531(9) . ?
C00F C01F 1.531(9) 6_565 ?
C00G C00L 1.388(8) . ?
C00G C00L 1.388(8) 6 ?
C00H C00J 1.507(11) . ?
C00H C015 1.475(12) . ?
C00I H00A 0.9600 . ?
C00I H00B 0.9600 . ?
C00I H00C 0.9600 . ?
C00J C01C 1.519(10) 6_575 ?
C00J C01C 1.519(10) . ?
C00J C01L 1.528(13) . ?
C00K C00S 1.481(12) . ?
C00K C00X 1.361(8) . ?
C00K C00X 1.361(8) 6_565 ?
C00L H00L 0.9300 . ?
C00L C00R 1.362(9) . ?
C00M H00E 0.9600 . ?
C00M H00F 0.9600 . ?
C00M H00G 0.9600 . ?
C00N H00N 0.9800 . ?
C00N C012 1.520(9) . ?
C00N C012 1.520(9) 6_565 ?
C00O C00R 1.385(9) 6 ?
C00O C00R 1.385(9) . ?
C00O C019 1.551(12) . ?
C00P H00P 0.9800 . ?
C00P C017 1.519(9) 6_575 ?
C00P C017 1.519(10) . ?
C00Q C011 1.496(9) . ?
C00Q C011 1.496(9) 6_575 ?
C00Q C01L 1.521(14) . ?
C00R H00R 0.9300 . ?
C00T H00H 0.9600 . ?
C00T H00I 0.9600 . ?
C00T H00J 0.9600 . ?
C00V C016 1.373(10) . ?
C00V C016 1.373(10) 6_565 ?
C00V C01A 1.530(13) . ?
C00W F13 1.375(13) . ?
C00W F13 1.375(13) 6 ?
C00W F0AA 1.204(17) 6 ?
C00W F0AA 1.204(17) . ?
C00W F2 1.373(17) . ?
C00W F2 1.373(17) 6 ?
C00X H00X 0.9300 . ?
C00X C016 1.390(10) . ?
C00Y H00O 0.9600 . ?
C00Y H00Q 0.9600 . ?
C00Y H00S 0.9600 . ?
C00Z H00K 0.9700 . ?
C00Z H00M 0.9700 . ?
C010 H01Y 0.9700 . ?
C010 H 0.9700 . ?
C011 H01G 0.9600 . ?
C011 H01H 0.9600 . ?
C011 H01I 0.9600 . ?
C012 H01Z 0.9600 . ?
C012 HA 0.9600 . ?
C012 HB 0.9600 . ?
C013 F01D 1.19(2) . ?
C013 F01G 1.459(13) 6_565 ?
C013 F01G 1.459(13) . ?
C013 F01Q 1.378(19) . ?
C013 F01Q 1.378(19) 6_565 ?
C013 F1 1.274(13) . ?
C013 F1 1.275(13) 6_565 ?
C015 C01M 1.372(13) . ?
C015 C01M 1.372(13) 6_575 ?
C016 H016 0.9300 . ?
C017 H01J 0.9600 . ?
C017 H01K 0.9600 . ?
C017 H01L 0.9600 . ?
C019 C01E 1.516(10) . ?
C019 C01E 1.516(10) 6 ?
C019 C01O 1.548(16) . ?
C01A C01J 1.539(18) . ?
C01A C01K 1.522(11) . ?
C01A C01K 1.522(11) 6_565 ?
C01B C01B 1.21(2) 6_575 ?
C01B C01M 1.993(17) . ?
C01B C01P 1.794(18) . ?
C01B C01U 1.18(2) . ?
C01C H01M 0.9600 . ?
C01C H01N 0.9600 . ?
C01C H01O 0.9600 . ?
C01E H01A 0.9600 . ?
C01E H01B 0.9600 . ?
C01E H01C 0.9600 . ?
C01F H01 0.9600 . ?
C01F HC 0.9600 . ?
C01F HD 0.9600 . ?
F01G F01Q 1.33(2) 6_565 ?
C01J H0AA 0.9597 . ?
C01J HE 0.9598 . ?
C01J HF 0.9599 . ?
C01K H1AA 0.9600 . ?
C01K HG 0.9600 . ?
C01K HH 0.9600 . ?
C01L H01P 0.9700 . ?
C01L H01Q 0.9700 . ?
C01M C01U 1.328(17) . ?
C01O H01D 0.9601 . ?
C01O H01E 0.9599 . ?
C01O H01F 0.9598 . ?
C01P C01P 1.55(2) 6_575 ?
C01P C01R 1.265(16) . ?
C01P C01S 1.562(17) . ?
C01P C01T 1.534(18) . ?
F01Q F01Q 1.50(4) 6_565 ?
C01R H01R 0.9300 . ?
C01S C01S 1.82(3) 6_575 ?
C01S H01S 0.9700 . ?
C01S H01T 0.9700 . ?
C01T H01U 0.9600 . ?
C01T H01V 0.9600 . ?
C01T H01W 0.9600 . ?
C01U H01X 0.9300 . ?
O1 O1 0.897(17) 6 ?
O1 O0AA 1.757(17) 6 ?
O2 O2 1.49(2) 6_565 ?
O2 O6 1.490(19) 6_565 ?
O1AA O1AA 1.26(3) 6 ?
F13 F13 1.12(2) 6 ?
F13 F0AA 1.45(2) . ?
F1 F1 1.04(2) 6_565 ?
F2 F2 1.70(3) 6 ?

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
O00C S001 O00C 114.1(6) . 6_565 ?
O00C S001 C00U 104.3(3) . . ?
O00C S001 C00U 104.3(3) 6_565 . ?
O00C S001 O018 115.4(4) 6_565 . ?
O00C S001 O018 115.4(4) . . ?
O018 S001 C00U 100.9(6) . . ?
O2 S002 C013 101.2(5) . . ?
O2 S002 C013 101.2(5) 6_565 . ?
O2 S002 O2 59.5(9) 6_565 . ?
O3 S002 C013 101.4(5) . . ?
O3 S002 C013 101.4(5) 6_565 . ?
O3 S002 O2 104.8(7) 6_565 . ?
O3 S002 O2 154.7(6) . . ?
O6 S002 C013 105.3(6) 6_565 . ?
O6 S002 C013 105.3(7) . . ?
O6 S002 O2 65.1(8) 6_565 . ?
O6 S002 O2 121.8(9) . . ?
O6 S002 O2 65.1(8) . 6_565 ?
O6 S002 O2 121.8(9) 6_565 6_565 ?
O6 S002 O3 118.9(10) . 6_565 ?
O6 S002 O3 39.8(7) 6_565 6_565 ?
O6 S002 O6 146.2(12) . 6_565 ?
O1 S003 C00W 104.6(6) . . ?
O1 S003 C00W 104.6(6) 6 . ?
O1 S003 O1 37.9(7) . 6 ?
O1 S003 O0AA 109.9(7) . . ?
O1 S003 O0AA 109.9(7) 6 6 ?
O1 S003 O0AA 72.8(7) . 6 ?
O1 S003 O0AA 72.8(7) 6 . ?
O1AA S003 C00W 105.1(5) 6 . ?
O1AA S003 C00W 105.1(5) . . ?
O1AA S003 O1 148.8(7) . . ?
O1AA S003 O1 123.4(6) 6 . ?
O1AA S003 O1AA 56.2(12) 6 . ?
O0AA S003 C00W 100.7(4) 6 . ?
O0AA S003 C00W 100.7(4) . . ?
O0AA S003 O0AA 156.9(9) 6 . ?
C00B N004 C00D 127.3(7) . . ?
C00B N004 C00E 114.3(6) . . ?
C00E N004 C00D 118.4(6) . . ?
C00H N006 C00P 128.7(7) . . ?
C00H N006 C00Q 113.3(7) . . ?
C00P N006 C00Q 118.0(6) . . ?
C00N N007 C00A 118.1(7) . . ?
C00S N007 C00A 114.3(7) . . ?
C00S N007 C00N 127.6(8) . . ?
C00B C009 C00T 109.7(4) . . ?
C00B C009 C00T 109.7(4) . 6 ?
C00B C009 C00Z 103.0(6) . . ?
C00T C009 C00T 110.3(6) . 6 ?
C00T C009 C00Z 112.0(4) . . ?
C00T C009 C00Z 112.0(4) 6 . ?
N007 C00A C010 101.2(6) . . ?
C00Y C00A N007 110.4(5) . . ?
C00Y C00A N007 110.4(5) 6_565 . ?
C00Y C00A C00Y 111.6(8) 6_565 . ?
C00Y C00A C010 111.4(5) . . ?
C00Y C00A C010 111.4(6) 6_565 . ?
N004 C00B C009 112.5(7) . . ?
N004 C00B C00G 126.8(7) . . ?
C00G C00B C009 120.7(6) . . ?
N004 C00D H00D 106.3 . . ?
N004 C00D C00M 111.3(4) . 6 ?
N004 C00D C00M 111.3(4) . . ?
C00M C00D H00D 106.3 . . ?
C00M C00D H00D 106.3 6 . ?
C00M C00D C00M 114.6(7) . 6 ?
N004 C00E C00I 108.9(4) . 6 ?
N004 C00E C00I 108.9(4) . . ?
N004 C00E C00Z 102.5(6) . . ?
C00I C00E C00I 110.7(7) . 6 ?
C00I C00E C00Z 112.7(4) . . ?
C00I C00E C00Z 112.7(5) 6 . ?
C00S C00F C01F 108.8(5) . . ?
C00S C00F C01F 108.8(5) . 6_565 ?
C010 C00F C00S 102.8(7) . . ?
C010 C00F C01F 112.3(6) . . ?
C010 C00F C01F 112.3(6) . 6_565 ?
C01F C00F C01F 111.5(10) 6_565 . ?
C00L C00G C00B 120.4(4) 6 . ?
C00L C00G C00B 120.4(4) . . ?
C00L C00G C00L 118.9(7) . 6 ?
N006 C00H C00J 113.8(7) . . ?
N006 C00H C015 123.5(8) . . ?
C015 C00H C00J 122.7(7) . . ?
C00E C00I H00A 109.5 . . ?
C00E C00I H00B 109.5 . . ?
C00E C00I H00C 109.5 . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C00H C00J C01C 110.3(5) . 6_575 ?
C00H C00J C01C 110.3(5) . . ?
C00H C00J C01L 101.8(7) . . ?
C01C C00J C01C 109.1(8) . 6_575 ?
C01C C00J C01L 112.6(5) . . ?
C01C C00J C01L 112.6(5) 6_575 . ?
C00X C00K C00S 120.7(4) 6_565 . ?
C00X C00K C00S 120.7(4) . . ?
C00X C00K C00X 117.8(8) 6_565 . ?
C00G C00L H00L 119.9 . . ?
C00R C00L C00G 120.1(7) . . ?
C00R C00L H00L 119.9 . . ?
C00D C00M H00E 109.5 . . ?
C00D C00M H00F 109.5 . . ?
C00D C00M H00G 109.5 . . ?
H00E C00M H00F 109.5 . . ?
H00E C00M H00G 109.5 . . ?
H00F C00M H00G 109.5 . . ?
N007 C00N H00N 105.2 . . ?
N007 C00N C012 112.6(5) . . ?
N007 C00N C012 112.6(5) . 6_565 ?
C012 C00N H00N 105.2 . . ?
C012 C00N H00N 105.2 6_565 . ?
C012 C00N C012 115.0(9) . 6_565 ?
C00R C00O C00R 117.6(8) 6 . ?
C00R C00O C019 121.2(4) . . ?
C00R C00O C019 121.2(4) 6 . ?
N006 C00P H00P 106.0 . . ?
N006 C00P C017 112.3(5) . 6_575 ?
N006 C00P C017 112.3(5) . . ?
C017 C00P H00P 106.0 . . ?
C017 C00P H00P 106.0 6_575 . ?
C017 C00P C017 113.4(8) . 6_575 ?
N006 C00Q C01L 101.9(7) . . ?
C011 C00Q N006 109.3(5) . . ?
C011 C00Q N006 109.3(5) 6_575 . ?
C011 C00Q C011 112.2(8) 6_575 . ?
C011 C00Q C01L 111.8(5) . . ?
C011 C00Q C01L 111.8(5) 6_575 . ?
C00L C00R C00O 121.6(7) . . ?
C00L C00R H00R 119.2 . . ?
C00O C00R H00R 119.2 . . ?
N007 C00S C00F 112.3(8) . . ?
N007 C00S C00K 126.3(8) . . ?
C00K C00S C00F 121.4(7) . . ?
C009 C00T H00H 109.5 . . ?
C009 C00T H00I 109.5 . . ?
C009 C00T H00J 109.5 . . ?
H00H C00T H00I 109.5 . . ?
H00H C00T H00J 109.5 . . ?
H00I C00T H00J 109.5 . . ?
F005 C00U S001 113.0(5) 6_565 . ?
F005 C00U S001 113.0(5) . . ?
F005 C00U F005 107.7(8) 6_565 . ?
F005 C00U F008 106.3(6) . . ?
F005 C00U F008 106.3(6) 6_565 . ?
F008 C00U S001 110.2(6) . . ?
C016 C00V C016 118.3(9) . 6_565 ?
C016 C00V C01A 120.9(4) 6_565 . ?
C016 C00V C01A 120.9(4) . . ?
F13 C00W S003 110.9(7) 6 . ?
F13 C00W S003 110.9(7) . . ?
F13 C00W F13 47.9(10) . 6 ?
F0AA C00W S003 115.3(10) 6 . ?
F0AA C00W S003 115.3(10) . . ?
F0AA C00W F13 68.3(10) . . ?
F0AA C00W F13 110.5(13) 6 . ?
F0AA C00W F13 68.3(10) 6 6 ?
F0AA C00W F13 110.5(13) . 6 ?
F0AA C00W F0AA 125.2(17) 6 . ?
F0AA C00W F2 34.9(8) 6 6 ?
F0AA C00W F2 106.3(12) . 6 ?
F2 C00W S003 110.7(9) 6 . ?
F2 C00W S003 110.7(9) . . ?
F2 C00W F13 102.2(9) . . ?
F2 C00W F13 135.6(11) 6 . ?
F2 C00W F2 76.6(14) . 6 ?
C00K C00X H00X 119.2 . . ?
C00K C00X C016 121.6(8) . . ?
C016 C00X H00X 119.2 . . ?
C00A C00Y H00O 109.5 . . ?
C00A C00Y H00Q 109.5 . . ?
C00A C00Y H00S 109.5 . . ?
H00O C00Y H00Q 109.5 . . ?
H00O C00Y H00S 109.5 . . ?
H00Q C00Y H00S 109.5 . . ?
C009 C00Z H00K 110.2 . . ?
C009 C00Z H00M 110.2 . . ?
C00E C00Z C009 107.6(7) . . ?
C00E C00Z H00K 110.2 . . ?
C00E C00Z H00M 110.2 . . ?
H00K C00Z H00M 108.5 . . ?
C00A C010 H01Y 109.8 . . ?
C00A C010 H 109.8 . . ?
C00F C010 C00A 109.3(8) . . ?
C00F C010 H01Y 109.8 . . ?
C00F C010 H 109.8 . . ?
H01Y C010 H 108.3 . . ?
C00Q C011 H01G 109.5 . . ?
C00Q C011 H01H 109.5 . . ?
C00Q C011 H01I 109.5 . . ?
H01G C011 H01H 109.5 . . ?
H01G C011 H01I 109.5 . . ?
H01H C011 H01I 109.5 . . ?
C00N C012 H01Z 109.5 . . ?
C00N C012 HA 109.5 . . ?
C00N C012 HB 109.5 . . ?
H01Z C012 HA 109.5 . . ?
H01Z C012 HB 109.5 . . ?
HA C012 HB 109.5 . . ?
F01D C013 S002 119.4(13) . . ?
F01D C013 F01G 82.2(9) . 6_565 ?
F01D C013 F01Q 34.6(8) . 6_565 ?
F01D C013 F1 122.0(13) . 6_565 ?
F01D C013 F1 122.0(13) . . ?
F01G C013 S002 112.2(7) . . ?
F01G C013 S002 112.2(7) 6_565 . ?
F01G C013 F01G 135.0(13) 6_565 . ?
F01Q C013 S002 105.4(10) . . ?
F01Q C013 S002 105.4(10) 6_565 . ?
F01Q C013 F01G 56.0(9) 6_565 . ?
F01Q C013 F01G 116.6(12) . . ?
F1 C013 S002 112.8(7) . . ?
F1 C013 S002 112.8(7) 6_565 . ?
F1 C013 F01G 55.3(7) 6_565 6_565 ?
F1 C013 F01G 100.5(11) . 6_565 ?
F1 C013 F01Q 109.5(11) . 6_565 ?
F1 C013 F01Q 140.9(13) 6_565 6_565 ?
F1 C013 F1 47.9(11) . 6_565 ?
C01M C015 C00H 118.6(6) . . ?
C01M C015 C00H 118.6(6) 6_575 . ?
C01M C015 C01M 122.8(12) 6_575 . ?
C00V C016 C00X 120.3(8) . . ?
C00V C016 H016 119.8 . . ?
C00X C016 H016 119.8 . . ?
C00P C017 H01J 109.5 . . ?
C00P C017 H01K 109.5 . . ?
C00P C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C01E C019 C00O 111.4(6) 6 . ?
C01E C019 C00O 111.4(6) . . ?
C01E C019 C01E 108.5(9) 6 . ?
C01E C019 C01O 108.9(6) . . ?
C01E C019 C01O 108.9(6) 6 . ?
C01O C019 C00O 107.7(8) . . ?
C00V C01A C01J 107.6(9) . . ?
C01K C01A C00V 111.4(6) 6_565 . ?
C01K C01A C00V 111.4(6) . . ?
C01K C01A C01J 109.1(7) 6_565 . ?
C01K C01A C01J 109.1(7) . . ?
C01K C01A C01K 108.1(10) 6_565 . ?
C01B C01B C01M 107.5(5) 6_575 . ?
C01B C01B C01P 95.5(5) 6_575 . ?
C01P C01B C01M 156.9(8) . . ?
C01U C01B C01B 146.9(10) . 6_575 ?
C01U C01B C01M 40.1(10) . . ?
C01U C01B C01P 116.9(12) . . ?
C00J C01C H01M 109.5 . . ?
C00J C01C H01N 109.5 . . ?
C00J C01C H01O 109.5 . . ?
H01M C01C H01N 109.5 . . ?
H01M C01C H01O 109.5 . . ?
H01N C01C H01O 109.5 . . ?
C019 C01E H01A 109.5 . . ?
C019 C01E H01B 109.5 . . ?
C019 C01E H01C 109.5 . . ?
H01A C01E H01B 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
C00F C01F H01 109.5 . . ?
C00F C01F HC 109.5 . . ?
C00F C01F HD 109.5 . . ?
H01 C01F HC 109.5 . . ?
H01 C01F HD 109.5 . . ?
HC C01F HD 109.5 . . ?
F01Q F01G C013 58.9(10) 6_565 . ?
C01A C01J H0AA 109.8 . . ?
C01A C01J HE 109.4 . . ?
C01A C01J HF 109.1 . . ?
H0AA C01J HE 109.5 . . ?
H0AA C01J HF 109.5 . . ?
HE C01J HF 109.5 . . ?
C01A C01K H1AA 109.5 . . ?
C01A C01K HG 109.5 . . ?
C01A C01K HH 109.5 . . ?
H1AA C01K HG 109.5 . . ?
H1AA C01K HH 109.5 . . ?
HG C01K HH 109.5 . . ?
C00J C01L H01P 109.8 . . ?
C00J C01L H01Q 109.8 . . ?
C00Q C01L C00J 109.3(9) . . ?
C00Q C01L H01P 109.8 . . ?
C00Q C01L H01Q 109.8 . . ?
H01P C01L H01Q 108.3 . . ?
C015 C01M C01B 100.9(9) . . ?
C01U C01M C015 135.7(16) . . ?
C01U C01M C01B 35.0(11) . . ?
C019 C01O H01D 108.9 . . ?
C019 C01O H01E 109.5 . . ?
C019 C01O H01F 109.9 . . ?
H01D C01O H01E 109.4 . . ?
H01D C01O H01F 109.5 . . ?
H01E C01O H01F 109.5 . . ?
C01P C01P C01B 84.5(5) 6_575 . ?
C01P C01P C01S 94.9(7) 6_575 . ?
C01R C01P C01B 121.2(12) . . ?
C01R C01P C01P 52.1(6) . 6_575 ?
C01R C01P C01S 114.3(13) . . ?
C01R C01P C01T 96.0(10) . . ?
C01S C01P C01B 106.0(10) . . ?
C01T C01P C01B 110.0(10) . . ?
C01T C01P C01P 146.8(8) . 6_575 ?
C01T C01P C01S 108.6(11) . . ?
C013 F01Q F01Q 57.0(8) . 6_565 ?
F01G F01Q C013 65.1(11) 6_565 . ?
C01P C01R C01P 75.8(13) . 6_575 ?
C01P C01R H01R 142.1 6_575 . ?
C01P C01R H01R 142.1 . . ?
C01P C01S C01S 85.1(7) . 6_575 ?
C01P C01S H01S 114.5 . . ?
C01P C01S H01T 114.5 . . ?
C01S C01S H01S 114.5 6_575 . ?
C01S C01S H01T 114.5 6_575 . ?
H01S C01S H01T 111.6 . . ?
C01P C01T H01U 109.5 . . ?
C01P C01T H01V 109.5 . . ?
C01P C01T H01W 109.5 . . ?
H01U C01T H01V 109.5 . . ?
H01U C01T H01W 109.5 . . ?
H01V C01T H01W 109.5 . . ?
C01B C01U C01M 104.9(19) . . ?
C01B C01U H01X 127.5 . . ?
C01M C01U H01X 127.5 . . ?
S003 O1 O0AA 58.4(6) . 6 ?
O1 O1 S003 71.1(4) 6 . ?
O1 O1 O0AA 128.2(6) 6 6 ?
O2 O2 S002 60.3(5) 6_565 . ?
O6 O2 S002 48.4(6) 6_565 . ?
O6 O2 O2 106.7(7) 6_565 6_565 ?
O1AA O1AA S003 61.9(6) 6 . ?
S003 O0AA O1 48.7(5) . 6 ?
S002 O6 O2 66.5(9) . 6_565 ?
C00W F13 F0AA 50.3(7) . . ?
F13 F13 C00W 66.1(5) 6 . ?
F13 F13 F0AA 110.6(7) 6 . ?
F1 F1 C013 66.0(6) 6_565 . ?
C00W F0AA F13 61.4(11) . . ?
C00W F2 F2 51.7(7) . 6 ?

_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 2.032
_oxdiff_exptl_absorpt_empirical_full_min 0.399
