# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aj0629
_database_code_depnum_ccdc_archive 'CCDC 1951948'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-06
_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         'C F3 O3 S, C19 H36 N3'
_chemical_formula_sum            'C20 H36 F3 N3 O3 S'
_chemical_formula_weight         455.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S F'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5596(6)
_cell_length_b                   16.1768(9)
_cell_length_c                   12.4775(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.002(6)
_cell_angle_gamma                90
_cell_volume                     2324.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7527
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.5040
_cell_measurement_theta_min      2.9950
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82214
_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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5448
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.965
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00  95.00   0.50   40.00    --    7.10  77.00 -60.00   50
  2  ω     62.00  93.00   0.50   40.00    --    7.10  38.00-150.00   62
  3  ω     59.00  96.00   0.50   40.00    --    7.10  77.00-150.00   74
  4  ω    -26.00  30.00   0.50   40.00    --   -7.50  57.00 -90.00  112
  5  ω    -63.00  35.00   0.50   40.00    --   -7.50 -82.00 -90.00  196
  6  ω      5.00  35.00   0.50   40.00    --   -7.50 -82.00 -60.00   60
  7  ω     46.00  71.00   0.50   40.00    --   -7.50  57.00 -90.00   50
  8  ω    -59.00 -32.00   0.50   40.00    --   -7.50 -82.00 -60.00   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      0.0190717000
_diffrn_orient_matrix_UB_12      0.0173498000
_diffrn_orient_matrix_UB_13      -0.0475859000
_diffrn_orient_matrix_UB_21      0.0130111000
_diffrn_orient_matrix_UB_22      -0.0401321000
_diffrn_orient_matrix_UB_23      -0.0185083000
_diffrn_orient_matrix_UB_31      -0.0570687000
_diffrn_orient_matrix_UB_32      -0.0034050000
_diffrn_orient_matrix_UB_33      -0.0255363000
_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                4226
_reflns_number_total             5448
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _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         1.211
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.1055
_refine_ls_restrained_S_all      1.043
_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)+(0.1063P)²+6.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2703
_refine_ls_wR_factor_ref         0.2841
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.859(5)
 0.141(5)
2. 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
3. Restrained distances
 S1-O5 \\sim S1-O3
 with sigma of 0.02
 S1-O2 \\sim S1-O6
 with sigma of 0.02
 S1-O4 \\sim S1-O1
 with sigma of 0.02
 C20-F5 \\sim C20-F2
 with sigma of 0.02
 C20-F1 \\sim C20-F4
 with sigma of 0.02
 C20-F3 \\sim C20-F6
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3)=Sof(O1)=Sof(O6)=Sof(F2)=Sof(F4)=Sof(F6)=1-FVAR(1)
 Sof(O5)=Sof(F5)=Sof(O2)=Sof(F1)=Sof(F3)=Sof(O4)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C9(H9), C5(H5)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C7(H7A,H7B)
7.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 0.11470(9) 0.32627(7) 0.22931(9) 0.0418(3) Uani 1 1 d D U . . .
N2 N 0.4387(3) 0.2345(2) 0.1888(3) 0.0306(7) Uani 1 1 d . U . . .
N1 N 0.4738(3) 0.23533(19) 0.3592(3) 0.0329(7) Uani 1 1 d . U . . .
N3 N 0.5724(3) 0.50539(19) 0.2522(3) 0.0372(8) Uani 1 1 d . U . . .
C3 C 0.4631(3) 0.2830(2) 0.2731(3) 0.0304(8) Uani 1 1 d . U . . .
C6 C 0.6896(3) 0.3881(2) 0.2408(3) 0.0295(8) Uani 1 1 d . U . . .
O5 O 0.1679(10) 0.2578(7) 0.1869(12) 0.050(3) Uani 0.567(6) 1 d D U P A 1
C9 C 0.4721(3) 0.5613(2) 0.2539(3) 0.0326(8) Uani 1 1 d . U . . .
H9 H 0.504531 0.618549 0.251417 0.039 Uiso 1 1 calc R . . . .
C2 C 0.4354(3) 0.1526(2) 0.2220(3) 0.0287(7) Uani 1 1 d . U . . .
C1 C 0.4569(3) 0.1528(2) 0.3296(3) 0.0305(8) Uani 1 1 d . U . . .
C8 C 0.6847(3) 0.5413(2) 0.2344(4) 0.0360(9) Uani 1 1 d . U . . .
C20 C 0.1345(4) 0.3277(3) 0.3727(4) 0.0489(11) Uani 1 1 d D U . . .
C11 C 0.4143(4) 0.5560(3) 0.3600(4) 0.0459(11) Uani 1 1 d . U . . .
H11A H 0.366008 0.506243 0.359730 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.365709 0.604987 0.367511 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.474328 0.553522 0.420430 0.069 Uiso 1 1 calc GR . . . .
C10 C 0.3833(4) 0.5549(3) 0.1583(4) 0.0485(11) Uani 1 1 d . U . . .
H10A H 0.422371 0.558466 0.091863 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.327193 0.600108 0.160460 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.342691 0.501802 0.160563 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.4120(5) 0.0828(3) 0.1468(5) 0.0610(15) Uani 1 1 d . U . . .
H18A H 0.338358 0.092334 0.103427 0.091 Uiso 1 1 calc GR . . . .
H18B H 0.407047 0.031405 0.187660 0.091 Uiso 1 1 calc GR . . . .
H18C H 0.474985 0.078482 0.099375 0.091 Uiso 1 1 calc GR . . . .
C17 C 0.4631(4) 0.0844(3) 0.4091(5) 0.0563(14) Uani 1 1 d . U . . .
H17A H 0.539564 0.084487 0.449662 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.451001 0.031542 0.371391 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.402716 0.092006 0.458700 0.084 Uiso 1 1 calc GR . . . .
C4 C 0.4707(4) 0.3753(3) 0.2752(6) 0.0632(17) Uani 1 1 d . U . . .
H4A H 0.399145 0.396045 0.234687 0.076 Uiso 1 1 calc R . . . .
H4B H 0.466311 0.392152 0.351007 0.076 Uiso 1 1 calc R . . . .
C5 C 0.5651(4) 0.4206(2) 0.2368(6) 0.0624(17) Uani 1 1 d . U . . .
H5 H 0.543103 0.418464 0.157550 0.075 Uiso 1 1 calc R . . . .
C7 C 0.7571(4) 0.4653(3) 0.2092(6) 0.0644(17) Uani 1 1 d . U . . .
H7A H 0.834046 0.467470 0.250668 0.077 Uiso 1 1 calc R . . . .
H7B H 0.769012 0.463754 0.131561 0.077 Uiso 1 1 calc R . . . .
C13 C 0.6801(6) 0.5977(3) 0.1352(5) 0.0691(17) Uani 1 1 d . U . . .
H13A H 0.640953 0.568767 0.073283 0.104 Uiso 1 1 calc GR . . . .
H13B H 0.759339 0.612056 0.119761 0.104 Uiso 1 1 calc GR . . . .
H13C H 0.637246 0.648188 0.149378 0.104 Uiso 1 1 calc GR . . . .
C19 C 0.4057(4) 0.2635(4) 0.0793(4) 0.0682(19) Uani 1 1 d . U . . .
H19A H 0.335871 0.234139 0.049877 0.102 Uiso 1 1 calc GR . . . .
H19B H 0.469244 0.252917 0.034077 0.102 Uiso 1 1 calc GR . . . .
H19C H 0.389757 0.323023 0.080641 0.102 Uiso 1 1 calc GR . . . .
C16 C 0.4955(6) 0.2600(4) 0.4720(4) 0.076(2) Uani 1 1 d . U . . .
H16A H 0.576656 0.248583 0.496929 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.444304 0.228760 0.515720 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.480096 0.319281 0.478788 0.114 Uiso 1 1 calc GR . . . .
C12 C 0.7340(6) 0.5916(3) 0.3289(6) 0.081(2) Uani 1 1 d . U . . .
H12A H 0.677701 0.633962 0.345699 0.121 Uiso 1 1 calc GR . . . .
H12B H 0.806039 0.618248 0.311277 0.121 Uiso 1 1 calc GR . . . .
H12C H 0.750263 0.555374 0.391362 0.121 Uiso 1 1 calc GR . . . .
C14 C 0.7317(5) 0.3583(6) 0.3491(5) 0.098(3) Uani 1 1 d . U . . .
H14A H 0.694445 0.390030 0.403452 0.148 Uiso 1 1 calc GR . . . .
H14B H 0.816101 0.365597 0.359985 0.148 Uiso 1 1 calc GR . . . .
H14C H 0.712623 0.299633 0.355591 0.148 Uiso 1 1 calc GR . . . .
C15 C 0.7049(5) 0.3229(4) 0.1579(6) 0.080(2) Uani 1 1 d . U . . .
H15A H 0.662286 0.273056 0.175534 0.120 Uiso 1 1 calc GR . . . .
H15B H 0.787537 0.309835 0.157116 0.120 Uiso 1 1 calc GR . . . .
H15C H 0.674718 0.343307 0.086967 0.120 Uiso 1 1 calc GR . . . .
F5 F 0.0889(10) 0.3843(8) 0.4211(12) 0.058(3) Uani 0.567(6) 1 d D U P A 2
O2 O -0.0001(5) 0.3453(5) 0.1976(5) 0.0604(17) Uani 0.567(6) 1 d D U P A 2
F1 F 0.0732(8) 0.2503(4) 0.3928(7) 0.077(2) Uani 0.567(6) 1 d D U P A 1
F3 F 0.2429(6) 0.3075(6) 0.4078(5) 0.082(3) Uani 0.567(6) 1 d D U P A 1
O4 O 0.1902(6) 0.4034(3) 0.2098(6) 0.0508(17) Uani 0.567(6) 1 d D U P A 1
O3 O 0.0987(12) 0.3998(5) 0.1894(7) 0.070(3) Uani 0.433(6) 1 d D U P A 2
O1 O -0.0025(6) 0.2762(6) 0.2337(8) 0.059(2) Uani 0.433(6) 1 d D U P A 2
O6 O 0.2006(11) 0.2678(12) 0.2090(18) 0.060(4) Uani 0.433(6) 1 d D U P A 3
F2 F 0.1530(11) 0.2715(6) 0.4357(7) 0.078(3) Uani 0.433(6) 1 d D U P A 3
F4 F 0.2351(7) 0.3838(6) 0.3975(6) 0.065(2) Uani 0.433(6) 1 d D U P A 2
F6 F 0.0542(15) 0.3782(13) 0.4164(19) 0.070(4) Uani 0.433(6) 1 d D U P A 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
S1 O5 1.393(10) . ?
S1 C20 1.784(5) . ?
S1 O2 1.386(6) . ?
S1 O4 1.554(6) . ?
S1 O3 1.297(8) . ?
S1 O1 1.583(7) . ?
S1 O6 1.410(14) . ?
N2 C3 1.323(5) . ?
N2 C2 1.391(5) . ?
N2 C19 1.463(5) . ?
N1 C3 1.320(5) . ?
N1 C1 1.395(5) . ?
N1 C16 1.463(6) . ?
N3 C9 1.472(5) . ?
N3 C8 1.457(5) . ?
N3 C5 1.387(5) . ?
C3 C4 1.495(5) . ?
C6 C5 1.529(5) . ?
C6 C7 1.543(6) . ?
C6 C14 1.476(7) . ?
C6 C15 1.497(6) . ?
C9 H9 1.0000 . ?
C9 C11 1.536(6) . ?
C9 C10 1.508(6) . ?
C2 C1 1.343(6) . ?
C2 C18 1.477(6) . ?
C1 C17 1.484(5) . ?
C8 C7 1.534(6) . ?
C8 C13 1.534(7) . ?
C8 C12 1.504(7) . ?
C20 F5 1.240(12) . ?
C20 F1 1.470(7) . ?
C20 F3 1.332(7) . ?
C20 F2 1.208(8) . ?
C20 F4 1.487(8) . ?
C20 F6 1.384(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.431(6) . ?
C5 H5 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F5 F4 1.740(14) . ?
O2 O3 1.454(14) . ?
O2 O1 1.205(11) . ?

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
O5 S1 C20 111.6(6) . . ?
O5 S1 O4 107.8(6) . . ?
O2 S1 C20 108.6(3) . . ?
O2 S1 O1 47.3(4) . . ?
O4 S1 C20 97.0(3) . . ?
O3 S1 C20 112.0(4) . . ?
O3 S1 O2 65.5(7) . . ?
O3 S1 O1 112.9(7) . . ?
O1 S1 C20 90.4(4) . . ?
O6 S1 C20 99.1(9) . . ?
C3 N2 C2 109.7(3) . . ?
C3 N2 C19 124.9(4) . . ?
C2 N2 C19 124.9(4) . . ?
C3 N1 C1 110.0(3) . . ?
C3 N1 C16 128.3(4) . . ?
C1 N1 C16 121.7(4) . . ?
C8 N3 C9 118.1(3) . . ?
C5 N3 C9 124.9(3) . . ?
C5 N3 C8 114.6(3) . . ?
N2 C3 C4 127.9(4) . . ?
N1 C3 N2 107.4(3) . . ?
N1 C3 C4 124.6(4) . . ?
C5 C6 C7 102.1(3) . . ?
C14 C6 C5 112.1(5) . . ?
C14 C6 C7 111.4(5) . . ?
C14 C6 C15 110.7(6) . . ?
C15 C6 C5 112.8(4) . . ?
C15 C6 C7 107.5(4) . . ?
N3 C9 H9 105.7 . . ?
N3 C9 C11 112.3(3) . . ?
N3 C9 C10 115.4(4) . . ?
C11 C9 H9 105.7 . . ?
C10 C9 H9 105.7 . . ?
C10 C9 C11 111.1(4) . . ?
N2 C2 C18 123.1(4) . . ?
C1 C2 N2 106.7(3) . . ?
C1 C2 C18 130.1(4) . . ?
N1 C1 C17 122.6(4) . . ?
C2 C1 N1 106.1(3) . . ?
C2 C1 C17 131.3(4) . . ?
N3 C8 C7 102.8(3) . . ?
N3 C8 C13 113.1(4) . . ?
N3 C8 C12 112.2(5) . . ?
C13 C8 C7 107.0(4) . . ?
C12 C8 C7 114.7(5) . . ?
C12 C8 C13 107.1(4) . . ?
F5 C20 S1 118.3(7) . . ?
F5 C20 F4 78.8(7) . . ?
F5 C20 F6 16.9(13) . . ?
F1 C20 S1 98.0(4) . . ?
F3 C20 S1 111.2(4) . . ?
F3 C20 F1 100.9(6) . . ?
F2 C20 S1 130.0(6) . . ?
F4 C20 S1 104.2(4) . . ?
F6 C20 S1 111.8(11) . . ?
F6 C20 F4 95.5(10) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C4 H4A 106.5 . . ?
C3 C4 H4B 106.5 . . ?
H4A C4 H4B 106.5 . . ?
C5 C4 C3 123.4(4) . . ?
C5 C4 H4A 106.5 . . ?
C5 C4 H4B 106.5 . . ?
N3 C5 C6 106.9(3) . . ?
N3 C5 C4 119.9(4) . . ?
N3 C5 H5 100.3 . . ?
C6 C5 H5 100.3 . . ?
C4 C5 C6 123.8(4) . . ?
C4 C5 H5 100.3 . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
C8 C7 C6 107.4(4) . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 F5 F4 56.9(5) . . ?
S1 O2 O3 54.3(5) . . ?
O1 O2 S1 74.9(5) . . ?
O1 O2 O3 129.2(7) . . ?
S1 O3 O2 60.2(5) . . ?
O2 O1 S1 57.7(4) . . ?
C20 F4 F5 44.3(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 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.791
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.859(5)
2 0.141(5)

####################################################################### 
# 
# 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_aj0718
_database_code_depnum_ccdc_archive 'CCDC 1951953'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-06
_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         'C20 H37 N3'
_chemical_formula_sum            'C20 H37 N3'
_chemical_formula_weight         319.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N '
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                   15.1826(9)
_cell_length_b                   8.4655(5)
_cell_length_c                   16.3019(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.622(6)
_cell_angle_gamma                90
_cell_volume                     1985.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6044
_cell_measurement_temperature    120.02(10)
_cell_measurement_theta_max      27.7760
_cell_measurement_theta_min      2.8890
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68346
_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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27507
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.990
_diffrn_reflns_theta_min         2.744
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00   8.00   0.50   43.00    --    7.10 -15.00-109.00  130
  2  ω    -12.00  13.00   0.50   43.00    --   -7.50  15.00  60.00   50
  3  ω    -93.00 -68.00   0.50   43.00    --   -7.50 -15.00-109.00   50
  4  ω     53.00  80.00   0.50   43.00    --    7.10  77.00 -60.00   54
  5  ω     51.00  95.00   0.50   43.00    --    7.10  77.00 -30.00   88
  6  ω     64.00  95.00   0.50   43.00    --    7.10  77.00-120.00   62
  7  ω     51.00  95.00   0.50   43.00    --    7.10  77.00-180.00   88
  8  ω     51.00  91.00   0.50   43.00    --    7.10  77.00 120.00   80
  9  ω     51.00  89.00   0.50   43.00    --    7.10  77.00-150.00   76
 10  ω     50.00  75.00   0.50   43.00    --    7.10  77.00 -90.00   50
 11  ω    -33.00  18.00   0.50   43.00    --   -7.50  57.00 -60.00  102
 12  ω    -62.00  34.00   0.50   43.00    --   -7.50 -82.00-120.00  192
 13  ω    -57.00 -32.00   0.50   43.00    --   -7.50 -82.00  60.00   50
;
_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      0.0248113000
_diffrn_orient_matrix_UB_12      0.0151242000
_diffrn_orient_matrix_UB_13      0.0441330000
_diffrn_orient_matrix_UB_21      -0.0417601000
_diffrn_orient_matrix_UB_22      -0.0074688000
_diffrn_orient_matrix_UB_23      0.0103661000
_diffrn_orient_matrix_UB_31      0.0084011000
_diffrn_orient_matrix_UB_32      -0.0821065000
_diffrn_orient_matrix_UB_33      0.0071680000
_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                3355
_reflns_number_total             4758
_reflns_odcompleteness_completeness 99.68
_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         0.589
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4758
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.060
_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)+(0.0947P)²+1.7123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2127
_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. Restrained distances
 N3-C9 \\sim N3-C9A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C9-C12 \\sim C9A-C12A
 with sigma of 0.02
 N3-C11 \\sim N3-C11A
 with sigma of 0.04
 N3-C10 \\sim N3-C10A
 with sigma of 0.04
 N3-C12 \\sim N3-C12A
 with sigma of 0.04
 C11-C10 \\sim C11A-C10A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C9A)
Uanis(C12A) = Uanis(C11)
Uanis(C10) = Uanis(C11A)
4. Rigid body (RIGU) restrains
 C9, C11, C10, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C12A, C11A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C9A)=1-FVAR(1)
 Sof(C9)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C5(H5)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15(H15A,
 H15B,H15C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C),
 C10A(H10D,H10E,H10F), C12A(H12D,H12E,H12F), C11A(H11D,H11E,H11F)
;
_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 0.29767(12) 0.4175(2) 0.42406(11) 0.0272(4) Uani 1 1 d . . . . .
N2 N 0.39088(12) 0.4508(2) 0.34514(12) 0.0289(4) Uani 1 1 d . . . . .
N3 N 0.20348(12) 0.8286(2) 0.21678(12) 0.0276(4) Uani 1 1 d D . . . .
C1 C 0.37985(15) 0.3326(3) 0.46400(14) 0.0290(5) Uani 1 1 d . . . . .
C3 C 0.30080(14) 0.4839(3) 0.34644(13) 0.0245(4) Uani 1 1 d . . . . .
C9 C 0.26677(16) 0.9288(3) 0.28343(15) 0.0226(5) Uani 0.922(3) 1 d D U P A 1
C8 C 0.10087(14) 0.8508(3) 0.18543(13) 0.0258(5) Uani 1 1 d . . . . .
C2 C 0.43645(15) 0.3529(3) 0.41691(15) 0.0303(5) Uani 1 1 d . . . . .
C6 C 0.15233(16) 0.6119(3) 0.12478(15) 0.0317(5) Uani 1 1 d . . . . .
C5 C 0.22759(15) 0.6597(3) 0.21182(14) 0.0273(5) Uani 1 1 d . . . . .
H5 H 0.288854 0.653787 0.203948 0.033 Uiso 1 1 calc R . . . .
C4 C 0.22928(15) 0.5600(3) 0.28909(14) 0.0273(5) Uani 1 1 d . . . . .
H4 H 0.172345 0.549462 0.298612 0.033 Uiso 1 1 calc R . . . .
C14 C 0.06986(16) 0.9892(3) 0.12132(16) 0.0357(6) Uani 1 1 d . . . . .
H14A H 0.081861 1.087257 0.152490 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.004563 0.980202 0.090733 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.103843 0.986347 0.080763 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.21255(17) 0.4058(3) 0.44435(15) 0.0352(6) Uani 1 1 d . . . . .
H17A H 0.170390 0.336632 0.403648 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.185027 0.508656 0.441179 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.225332 0.364306 0.501780 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.39459(19) 0.2495(3) 0.54782(15) 0.0424(6) Uani 1 1 d . . . . .
H18A H 0.388433 0.323479 0.590298 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.455737 0.204164 0.566952 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.349106 0.167347 0.540272 0.064 Uiso 1 1 calc GR . . . .
C7 C 0.06769(16) 0.6930(3) 0.13593(15) 0.0353(6) Uani 1 1 d . . . . .
H7A H 0.039115 0.625915 0.168555 0.042 Uiso 1 1 calc R . . . .
H7B H 0.022253 0.714120 0.079843 0.042 Uiso 1 1 calc R . . . .
C19 C 0.53324(16) 0.2967(3) 0.43254(18) 0.0422(6) Uani 1 1 d . . . . .
H19A H 0.534089 0.220767 0.389078 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.555918 0.248506 0.488677 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.572184 0.384676 0.429943 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.41190(17) 0.4420(3) 0.26392(17) 0.0398(6) Uani 1 1 d . . . . .
H20A H 0.357011 0.411633 0.218050 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.459876 0.365086 0.269164 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.432646 0.543367 0.251118 0.060 Uiso 1 1 calc GR . . . .
C11 C 0.2674(2) 0.9051(3) 0.37673(16) 0.0367(7) Uani 0.922(3) 1 d D U P A 1
H11A H 0.209855 0.942281 0.382269 0.055 Uiso 0.922(3) 1 calc GR . P A 1
H11B H 0.318098 0.963419 0.415308 0.055 Uiso 0.922(3) 1 calc GR . P A 1
H11C H 0.274763 0.794907 0.391132 0.055 Uiso 0.922(3) 1 calc GR . P A 1
C13 C 0.05394(18) 0.8694(4) 0.25503(18) 0.0439(6) Uani 1 1 d . . . . .
H13A H 0.075295 0.787795 0.297656 0.066 Uiso 1 1 calc GR . . . .
H13B H -0.012216 0.861336 0.228923 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.069256 0.970819 0.282220 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.1797(2) 0.6768(4) 0.04982(16) 0.0486(7) Uani 1 1 d . . . . .
H15A H 0.194590 0.786967 0.059319 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.128968 0.664151 -0.002926 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.232990 0.620594 0.045545 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.36679(17) 0.8950(4) 0.28283(19) 0.0400(7) Uani 0.922(3) 1 d D U P A 1
H10A H 0.386369 0.793177 0.308041 0.060 Uiso 0.922(3) 1 calc GR . P A 1
H10B H 0.408098 0.974625 0.315783 0.060 Uiso 0.922(3) 1 calc GR . P A 1
H10C H 0.367923 0.896102 0.224287 0.060 Uiso 0.922(3) 1 calc GR . P A 1
C16 C 0.1371(2) 0.4333(3) 0.11451(18) 0.0515(8) Uani 1 1 d . . . . .
H16A H 0.193084 0.383447 0.112303 0.077 Uiso 1 1 calc GR . . . .
H16B H 0.087574 0.411714 0.061930 0.077 Uiso 1 1 calc GR . . . .
H16C H 0.121038 0.392642 0.162862 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.2500(2) 1.1040(3) 0.26115(18) 0.0395(7) Uani 0.922(3) 1 d D U P A 1
H12A H 0.249862 1.121588 0.202918 0.059 Uiso 0.922(3) 1 calc GR . P A 1
H12B H 0.298600 1.165416 0.300355 0.059 Uiso 0.922(3) 1 calc GR . P A 1
H12C H 0.191154 1.134962 0.266173 0.059 Uiso 0.922(3) 1 calc GR . P A 1
C10A C 0.3028(15) 1.034(2) 0.2206(14) 0.021(5) Uani 0.078(3) 1 d D U P A 2
H10D H 0.356846 1.017035 0.203222 0.031 Uiso 0.078(3) 1 calc GR . P A 2
H10E H 0.310276 1.128741 0.254128 0.031 Uiso 0.078(3) 1 calc GR . P A 2
H10F H 0.248963 1.042922 0.170065 0.031 Uiso 0.078(3) 1 calc GR . P A 2
C12A C 0.325(2) 0.908(4) 0.3702(12) 0.0367(7) Uani 0.078(3) 1 d D U P A 2
H12D H 0.310442 1.010884 0.387044 0.055 Uiso 0.078(3) 1 calc GR . P A 2
H12E H 0.391361 0.893408 0.390476 0.055 Uiso 0.078(3) 1 calc GR . P A 2
H12F H 0.296317 0.828801 0.395158 0.055 Uiso 0.078(3) 1 calc GR . P A 2
C11A C 0.3796(16) 0.795(4) 0.272(2) 0.0400(7) Uani 0.078(3) 1 d D U P A 2
H11D H 0.418837 0.773427 0.329680 0.060 Uiso 0.078(3) 1 calc GR . P A 2
H11E H 0.413744 0.855109 0.241978 0.060 Uiso 0.078(3) 1 calc GR . P A 2
H11F H 0.359570 0.697353 0.241691 0.060 Uiso 0.078(3) 1 calc GR . P A 2
C9A C 0.2905(13) 0.895(3) 0.2747(13) 0.0226(5) Uani 0.078(3) 1 d D U P A 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
N1 C1 1.407(3) . ?
N1 C3 1.399(3) . ?
N1 C17 1.436(3) . ?
N2 C3 1.403(3) . ?
N2 C2 1.420(3) . ?
N2 C20 1.460(3) . ?
N3 C9 1.469(3) . ?
N3 C8 1.488(3) . ?
N3 C5 1.485(3) . ?
N3 C9A 1.467(16) . ?
C1 C2 1.334(3) . ?
C1 C18 1.489(3) . ?
C3 C4 1.349(3) . ?
C9 C11 1.531(3) . ?
C9 C10 1.548(3) . ?
C9 C12 1.529(4) . ?
C8 C14 1.540(3) . ?
C8 C7 1.559(3) . ?
C8 C13 1.528(3) . ?
C2 C19 1.487(3) . ?
C6 C5 1.564(3) . ?
C6 C7 1.518(3) . ?
C6 C15 1.514(3) . ?
C6 C16 1.531(4) . ?
C5 H5 0.9800 . ?
C5 C4 1.510(3) . ?
C4 H4 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C10A C9A 1.519(18) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C12A C9A 1.481(17) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C11A C9A 1.608(18) . ?

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 C17 126.05(19) . . ?
C3 N1 C1 110.03(18) . . ?
C3 N1 C17 121.94(18) . . ?
C3 N2 C2 108.95(18) . . ?
C3 N2 C20 121.37(19) . . ?
C2 N2 C20 121.83(19) . . ?
C9 N3 C8 123.16(18) . . ?
C9 N3 C5 118.82(17) . . ?
C5 N3 C8 110.63(17) . . ?
C9A N3 C8 143.3(10) . . ?
C9A N3 C5 102.4(9) . . ?
N1 C1 C18 121.2(2) . . ?
C2 C1 N1 107.86(19) . . ?
C2 C1 C18 130.8(2) . . ?
N1 C3 N2 104.39(17) . . ?
C4 C3 N1 124.48(19) . . ?
C4 C3 N2 131.13(19) . . ?
N3 C9 C11 117.0(2) . . ?
N3 C9 C10 107.46(19) . . ?
N3 C9 C12 111.39(19) . . ?
C11 C9 C10 106.7(2) . . ?
C12 C9 C11 108.1(2) . . ?
C12 C9 C10 105.5(2) . . ?
N3 C8 C14 112.88(18) . . ?
N3 C8 C7 101.49(17) . . ?
N3 C8 C13 116.30(18) . . ?
C14 C8 C7 108.80(18) . . ?
C13 C8 C14 108.15(19) . . ?
C13 C8 C7 108.81(19) . . ?
N2 C2 C19 121.5(2) . . ?
C1 C2 N2 108.41(19) . . ?
C1 C2 C19 130.0(2) . . ?
C7 C6 C5 100.11(17) . . ?
C7 C6 C16 110.8(2) . . ?
C15 C6 C5 109.2(2) . . ?
C15 C6 C7 113.2(2) . . ?
C15 C6 C16 110.0(2) . . ?
C16 C6 C5 113.3(2) . . ?
N3 C5 C6 100.19(17) . . ?
N3 C5 H5 108.5 . . ?
N3 C5 C4 115.57(18) . . ?
C6 C5 H5 108.5 . . ?
C4 C5 C6 115.17(18) . . ?
C4 C5 H5 108.5 . . ?
C3 C4 C5 129.84(19) . . ?
C3 C4 H4 115.1 . . ?
C5 C4 H4 115.1 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C6 C7 C8 107.66(18) . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
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 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
N3 C9A C10A 100.0(13) . . ?
N3 C9A C12A 130.7(19) . . ?
N3 C9A C11A 112.0(16) . . ?
C10A C9A C11A 97.3(17) . . ?
C12A C9A C10A 118.9(19) . . ?
C12A C9A C11A 93.0(17) . . ?

_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 1.529
_oxdiff_exptl_absorpt_empirical_full_min 0.731
####################################################################### 
# 
# 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_aj0641
_database_code_depnum_ccdc_archive 'CCDC 1951955'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2018-12-10
_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         '2(C F3 O3 S), C19 H35 N3'
_chemical_formula_sum            'C21 H35 F6 N3 O6 S2'
_chemical_formula_weight         603.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S F'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.8930(6)
_cell_length_b                   8.3124(2)
_cell_length_c                   19.3921(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.751(4)
_cell_angle_gamma                90
_cell_volume                     2746.94(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10569
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      28.8970
_cell_measurement_theta_min      3.2630
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84620
_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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24504
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.012
_diffrn_reflns_theta_min         2.687
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  46.00   0.50    7.00    --    7.10 -38.00 150.00  188
  2  ω     52.00  84.00   0.50    7.00    --    7.10  77.00  60.00   64
  3  ω     50.00  76.00   0.50    7.00    --    7.10  77.00-150.00   52
  4  ω    -63.00  24.00   0.50    7.00    --   -7.50 -82.00 150.00  174
  5  ω     49.00  81.00   0.50    7.00    --   -7.50  57.00  90.00   64
  6  ω     48.00  81.00   0.50    7.00    --   -7.50  38.00-150.00   66
  7  ω      9.00  35.00   0.50    7.00    --   -7.50  57.00  90.00   52
;
_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      -0.0050619000
_diffrn_orient_matrix_UB_12      0.0786706000
_diffrn_orient_matrix_UB_13      0.0120112000
_diffrn_orient_matrix_UB_21      0.0200178000
_diffrn_orient_matrix_UB_22      -0.0229615000
_diffrn_orient_matrix_UB_23      0.0361646000
_diffrn_orient_matrix_UB_31      0.0361321000
_diffrn_orient_matrix_UB_32      0.0237298000
_diffrn_orient_matrix_UB_33      -0.0048646000
_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                5304
_reflns_number_total             6419
_reflns_odcompleteness_completeness 99.39
_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         0.310
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.066
_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)+(0.0396P)²+1.5460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0986
_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:
 C9(H9), C13(H13), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C19(H19A,H19B,
 H19C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.34138(2) 0.35230(5) 0.87598(2) 0.01937(10) Uani 1 1 d . . . . .
S1 S 0.58630(2) 0.87225(5) 0.67298(2) 0.01886(10) Uani 1 1 d . . . . .
F5 F 0.42859(7) 0.12314(13) 0.95364(6) 0.0342(3) Uani 1 1 d . . . . .
F4 F 0.49247(6) 0.33814(16) 0.94542(6) 0.0382(3) Uani 1 1 d . . . . .
F6 F 0.45478(7) 0.17793(16) 0.85458(6) 0.0423(3) Uani 1 1 d . . . . .
O5 O 0.35522(7) 0.46276(16) 0.82407(6) 0.0267(3) Uani 1 1 d . . . . .
N2 N 0.45415(7) 0.63812(15) 0.75526(6) 0.0125(3) Uani 1 1 d . . . . .
F2 F 0.73302(6) 0.78895(18) 0.70138(8) 0.0526(4) Uani 1 1 d . . . . .
F1 F 0.68044(7) 0.71334(16) 0.78216(6) 0.0472(3) Uani 1 1 d . . . . .
O1 O 0.56480(7) 0.71789(15) 0.63928(7) 0.0299(3) Uani 1 1 d . . . . .
O4 O 0.28641(7) 0.22579(16) 0.84495(7) 0.0321(3) Uani 1 1 d . . . . .
N3 N 0.35925(7) 0.39007(15) 0.60285(6) 0.0119(2) Uani 1 1 d . . . . .
O2 O 0.60230(7) 0.99496(15) 0.62712(7) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.52973(7) 0.44110(16) 0.74672(7) 0.0148(3) Uani 1 1 d . . . . .
O6 O 0.33268(8) 0.42456(16) 0.94053(7) 0.0337(3) Uani 1 1 d . . . . .
F3 F 0.71209(9) 0.96049(19) 0.77619(7) 0.0669(5) Uani 1 1 d . . . . .
O3 O 0.54056(9) 0.92343(17) 0.71830(9) 0.0418(4) Uani 1 1 d . . . . .
C3 C 0.46642(8) 0.52755(18) 0.70986(8) 0.0124(3) Uani 1 1 d . . . . .
C9 C 0.34678(8) 0.56722(17) 0.59134(8) 0.0126(3) Uani 1 1 d . . . . .
H9 H 0.315912 0.625276 0.618774 0.015 Uiso 1 1 calc R . . . .
C1 C 0.55684(9) 0.49697(19) 0.81690(8) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.50932(9) 0.62110(19) 0.82230(8) 0.0157(3) Uani 1 1 d . . . . .
C4 C 0.39394(9) 0.76327(19) 0.73768(8) 0.0188(3) Uani 1 1 d . . . . .
H4A H 0.389538 0.808273 0.689890 0.028 Uiso 1 1 calc GR . . . .
H4B H 0.408445 0.848705 0.774164 0.028 Uiso 1 1 calc GR . . . .
H4C H 0.343451 0.716760 0.737186 0.028 Uiso 1 1 calc GR . . . .
C12 C 0.36082(9) 0.31005(19) 0.53075(8) 0.0151(3) Uani 1 1 d . . . . .
C10 C 0.33087(9) 0.60611(19) 0.51131(8) 0.0158(3) Uani 1 1 d . . . . .
C13 C 0.32429(9) 0.31719(19) 0.65824(8) 0.0155(3) Uani 1 1 d . . . . .
H13 H 0.341600 0.387200 0.702194 0.019 Uiso 1 1 calc R . . . .
C14 C 0.23472(9) 0.3220(2) 0.63276(9) 0.0210(3) Uani 1 1 d . . . . .
H14A H 0.216942 0.427124 0.611093 0.032 Uiso 1 1 calc GR . . . .
H14B H 0.215127 0.304458 0.674168 0.032 Uiso 1 1 calc GR . . . .
H14C H 0.214595 0.237358 0.596669 0.032 Uiso 1 1 calc GR . . . .
C16 C 0.43190(9) 0.2003(2) 0.54311(9) 0.0193(3) Uani 1 1 d . . . . .
H16A H 0.480020 0.263620 0.562118 0.029 Uiso 1 1 calc GR . . . .
H16B H 0.431335 0.150481 0.497157 0.029 Uiso 1 1 calc GR . . . .
H16C H 0.430075 0.116304 0.578010 0.029 Uiso 1 1 calc GR . . . .
C17 C 0.28606(9) 0.2135(2) 0.49714(8) 0.0202(3) Uani 1 1 d . . . . .
H17A H 0.282691 0.125881 0.529893 0.030 Uiso 1 1 calc GR . . . .
H17B H 0.287138 0.168396 0.450751 0.030 Uiso 1 1 calc GR . . . .
H17C H 0.240341 0.284039 0.489182 0.030 Uiso 1 1 calc GR . . . .
C11 C 0.36540(9) 0.45767(19) 0.48363(8) 0.0169(3) Uani 1 1 d . . . . .
H11A H 0.335402 0.436259 0.432447 0.020 Uiso 1 1 calc R . . . .
H11B H 0.420713 0.478592 0.486401 0.020 Uiso 1 1 calc R . . . .
C6 C 0.62647(9) 0.4269(2) 0.87199(9) 0.0238(4) Uani 1 1 d . . . . .
H6A H 0.619597 0.310333 0.874658 0.036 Uiso 1 1 calc GR . . . .
H6B H 0.631836 0.475171 0.919358 0.036 Uiso 1 1 calc GR . . . .
H6C H 0.673769 0.449083 0.858165 0.036 Uiso 1 1 calc GR . . . .
C15 C 0.35600(10) 0.15015(19) 0.68213(9) 0.0204(3) Uani 1 1 d . . . . .
H15A H 0.336341 0.074572 0.641869 0.031 Uiso 1 1 calc GR . . . .
H15B H 0.338666 0.115711 0.723116 0.031 Uiso 1 1 calc GR . . . .
H15C H 0.413477 0.152320 0.696810 0.031 Uiso 1 1 calc GR . . . .
C21 C 0.43367(10) 0.2427(2) 0.90917(9) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.51184(10) 0.7247(2) 0.88519(9) 0.0266(4) Uani 1 1 d . . . . .
H5A H 0.521193 0.836486 0.874011 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.554314 0.688750 0.927520 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.461688 0.717380 0.895604 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.37226(11) 0.7619(2) 0.50264(9) 0.0241(4) Uani 1 1 d . . . . .
H19A H 0.350448 0.851517 0.523181 0.036 Uiso 1 1 calc GR . . . .
H19B H 0.364370 0.782047 0.451111 0.036 Uiso 1 1 calc GR . . . .
H19C H 0.428522 0.752234 0.528055 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.56918(10) 0.3196(2) 0.71581(9) 0.0247(4) Uani 1 1 d . . . . .
H7A H 0.530214 0.244419 0.686335 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.606977 0.260682 0.754954 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.596797 0.372222 0.685424 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.24219(10) 0.6248(2) 0.47528(8) 0.0221(4) Uani 1 1 d . . . . .
H18A H 0.215170 0.528387 0.484440 0.033 Uiso 1 1 calc GR . . . .
H18B H 0.231413 0.638979 0.422983 0.033 Uiso 1 1 calc GR . . . .
H18C H 0.223348 0.719109 0.495416 0.033 Uiso 1 1 calc GR . . . .
C20 C 0.68248(11) 0.8322(2) 0.73662(10) 0.0309(4) Uani 1 1 d . . . . .
C8 C 0.42708(8) 0.50925(17) 0.63167(8) 0.0124(3) Uani 1 1 d . . . . .
H8 H 0.464181 0.511794 0.602168 0.015 Uiso 1 1 calc R . . . .


_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
S2 O5 1.4386(12) . ?
S2 O4 1.4403(13) . ?
S2 O6 1.4390(13) . ?
S2 C21 1.8229(18) . ?
S1 O1 1.4381(13) . ?
S1 O2 1.4382(12) . ?
S1 O3 1.4359(13) . ?
S1 C20 1.8166(19) . ?
F5 C21 1.337(2) . ?
F4 C21 1.334(2) . ?
F6 C21 1.341(2) . ?
N2 C3 1.3362(19) . ?
N2 C2 1.3791(19) . ?
N2 C4 1.4613(19) . ?
F2 C20 1.338(2) . ?
F1 C20 1.333(2) . ?
N3 C9 1.4959(19) . ?
N3 C12 1.5563(18) . ?
N3 C13 1.5237(18) . ?
N3 C8 1.5341(18) . ?
N1 C3 1.3479(19) . ?
N1 C1 1.3787(19) . ?
N1 C7 1.461(2) . ?
F3 C20 1.326(2) . ?
C3 C8 1.4721(19) . ?
C9 H9 1.0000 . ?
C9 C10 1.525(2) . ?
C9 C8 1.491(2) . ?
C1 C2 1.361(2) . ?
C1 C6 1.490(2) . ?
C2 C5 1.482(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 C16 1.523(2) . ?
C12 C17 1.526(2) . ?
C12 C11 1.547(2) . ?
C10 C11 1.547(2) . ?
C10 C19 1.526(2) . ?
C10 C18 1.534(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.527(2) . ?
C13 C15 1.518(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8 1.0000 . ?

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
O5 S2 O4 114.52(8) . . ?
O5 S2 O6 115.44(8) . . ?
O5 S2 C21 103.61(8) . . ?
O4 S2 C21 102.26(8) . . ?
O6 S2 O4 115.27(8) . . ?
O6 S2 C21 103.18(8) . . ?
O1 S1 O2 115.34(8) . . ?
O1 S1 C20 102.24(9) . . ?
O2 S1 C20 102.95(8) . . ?
O3 S1 O1 114.77(8) . . ?
O3 S1 O2 115.24(8) . . ?
O3 S1 C20 103.72(9) . . ?
C3 N2 C2 109.66(12) . . ?
C3 N2 C4 126.40(12) . . ?
C2 N2 C4 123.91(12) . . ?
C9 N3 C12 109.23(11) . . ?
C9 N3 C13 114.96(11) . . ?
C9 N3 C8 58.94(9) . . ?
C13 N3 C12 125.96(11) . . ?
C13 N3 C8 116.69(11) . . ?
C8 N3 C12 111.98(11) . . ?
C3 N1 C1 109.25(12) . . ?
C3 N1 C7 125.73(13) . . ?
C1 N1 C7 124.69(13) . . ?
N2 C3 N1 107.32(12) . . ?
N2 C3 C8 128.81(13) . . ?
N1 C3 C8 123.48(13) . . ?
N3 C9 H9 118.5 . . ?
N3 C9 C10 109.49(12) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 N3 61.81(9) . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 116.96(12) . . ?
N1 C1 C6 122.79(14) . . ?
C2 C1 N1 106.93(13) . . ?
C2 C1 C6 130.28(14) . . ?
N2 C2 C5 123.33(14) . . ?
C1 C2 N2 106.84(13) . . ?
C1 C2 C5 129.83(14) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 C12 N3 110.94(12) . . ?
C16 C12 C17 109.47(13) . . ?
C16 C12 C11 112.07(13) . . ?
C17 C12 N3 110.80(12) . . ?
C17 C12 C11 111.26(12) . . ?
C11 C12 N3 102.15(11) . . ?
C9 C10 C11 102.34(12) . . ?
C9 C10 C19 110.23(13) . . ?
C9 C10 C18 109.34(12) . . ?
C19 C10 C11 112.33(13) . . ?
C19 C10 C18 109.44(13) . . ?
C18 C10 C11 112.94(13) . . ?
N3 C13 H13 106.4 . . ?
N3 C13 C14 112.18(12) . . ?
C14 C13 H13 106.4 . . ?
C15 C13 N3 112.53(12) . . ?
C15 C13 H13 106.4 . . ?
C15 C13 C14 112.35(13) . . ?
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 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C11 C10 109.20(12) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 . . ?
F5 C21 S2 111.52(12) . . ?
F5 C21 F6 107.56(15) . . ?
F4 C21 S2 111.90(13) . . ?
F4 C21 F5 107.46(13) . . ?
F4 C21 F6 106.75(14) . . ?
F6 C21 S2 111.40(11) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F2 C20 S1 110.49(12) . . ?
F1 C20 S1 111.97(12) . . ?
F1 C20 F2 107.34(17) . . ?
F3 C20 S1 112.00(15) . . ?
F3 C20 F2 107.37(16) . . ?
F3 C20 F1 107.42(15) . . ?
N3 C8 H8 113.3 . . ?
C3 C8 N3 121.25(12) . . ?
C3 C8 C9 126.05(13) . . ?
C3 C8 H8 113.3 . . ?
C9 C8 N3 59.25(9) . . ?
C9 C8 H8 113.3 . . ?

_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 1.372
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_aj0622
_database_code_depnum_ccdc_archive 'CCDC 1951977'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-06
_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         'C8 H15 N2, C F3 O3 S'
_chemical_formula_sum            'C9 H15 F3 N2 O3 S'
_chemical_formula_weight         288.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S F '
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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   8.5710(17)
_cell_length_b                   6.9720(14)
_cell_length_c                   21.017(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1255.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7751
_cell_measurement_temperature    119.98(10)
_cell_measurement_theta_max      28.6370
_cell_measurement_theta_min      3.0630
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64496
_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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15371
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.930
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  74.00   0.50    6.00    --    7.10  75.00 125.00   50
  2  ω      5.00  30.00   0.50    6.00    --   -7.50 -75.00  -1.00   50
  3  ω    -49.00 -23.00   0.50    6.00    --   -7.50 -75.00  -1.00   52
  4  ω     17.00  42.00   0.50    6.00    --   -7.50  75.00 125.00   50
  5  ω     58.00  95.00   0.50    6.00    --    7.10  77.00-120.00   74
  6  ω    -43.00 -17.00   0.50    6.00    --    7.10 -75.00  -1.00   52
  7  ω     57.00  86.00   0.50    6.00    --    7.10  77.00  90.00   58
  8  ω     63.00  88.00   0.50    6.00    --    7.10  77.00 -30.00   50
  9  ω     56.00  92.00   0.50    6.00    --    7.10  77.00  30.00   72
 10  ω     51.00  76.00   0.50    6.00    --    7.10  77.00-150.00   50
 11  ω    -96.00  80.00   0.50    6.00    --   -7.50 -19.00 -30.00  352
;
_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      -0.0192021000
_diffrn_orient_matrix_UB_12      0.0392647000
_diffrn_orient_matrix_UB_13      0.0300655000
_diffrn_orient_matrix_UB_21      -0.0423429000
_diffrn_orient_matrix_UB_22      0.0739955000
_diffrn_orient_matrix_UB_23      -0.0152039000
_diffrn_orient_matrix_UB_31      -0.0684234000
_diffrn_orient_matrix_UB_32      -0.0567951000
_diffrn_orient_matrix_UB_33      0.0009716000
_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'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1485
_reflns_number_total             1670
_reflns_odcompleteness_completeness 99.74
_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         0.499
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.067
_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)+(0.0636P)²+1.4087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Riding coordinates:
 C4(H4A,H4B), C7(H7A,H7B), C6(H6A,H6B), C8(H8A,H8B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   difmap
_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 1.0967(2) 0.750000 0.04562(10) 0.0203(4) Uani 1 2 d S T P . .
N1 N 0.8406(3) 0.750000 0.05122(10) 0.0216(4) Uani 1 2 d S T P . .
C1 C 0.8996(3) 0.750000 0.11176(11) 0.0151(4) Uani 1 2 d S T P . .
C2 C 1.0557(3) 0.750000 0.10816(11) 0.0158(4) Uani 1 2 d S T P . .
C3 C 0.9631(3) 0.750000 0.00946(11) 0.0170(5) Uani 1 2 d S T P . .
C4 C 0.9556(3) 0.750000 -0.06119(12) 0.0252(5) Uani 1 2 d S T P . .
H4A H 0.990674 0.628140 -0.077025 0.030 Uiso 1 1 d R . . . .
H4B H 0.849934 0.750000 -0.074585 0.030 Uiso 1 2 d RS T P . .
C7 C 1.1703(3) 0.750000 0.16104(12) 0.0254(5) Uani 1 2 d S T P . .
H7A H 1.232387 0.864520 0.158930 0.030 Uiso 1 1 d R . . . .
H7B H 1.115927 0.750000 0.200960 0.030 Uiso 1 2 d RS T P . .
C6 C 0.8007(3) 0.750000 0.16937(12) 0.0252(5) Uani 1 2 d S T P . .
H6A H 0.735600 0.637820 0.169319 0.030 Uiso 1 1 d R . . . .
H6B H 0.865750 0.750000 0.206539 0.030 Uiso 1 2 d RS T P . .
C8 C 1.2590(3) 0.750000 0.02281(12) 0.0233(5) Uani 1 2 d S T P . .
H8A H 1.311582 0.637650 0.038237 0.028 Uiso 1 1 d R . . . .
H8B H 1.259992 0.750000 -0.022873 0.028 Uiso 1 2 d RS T P . .
C5 C 0.6721(3) 0.750000 0.03738(13) 0.0260(6) Uani 1 2 d S T P . .
H5A H 0.625041 0.862210 0.055481 0.031 Uiso 1 1 d R . . . .
H5B H 0.656381 0.750000 -0.007849 0.031 Uiso 1 2 d RS T P . .
S1 S 0.51493(7) 0.250000 0.13710(3) 0.0205(2) Uani 1 2 d S T P . .
F2 F 0.49346(18) 0.0981(2) 0.25051(7) 0.0503(4) Uani 1 1 d . . . . .
F1 F 0.2908(2) 0.250000 0.21880(10) 0.0709(9) Uani 1 2 d S T P . .
O1 O 0.4486(2) 0.0787(2) 0.11151(8) 0.0422(4) Uani 1 1 d . . . . .
O2 O 0.6817(2) 0.250000 0.14229(10) 0.0425(6) Uani 1 2 d S T P . .
C9 C 0.4457(3) 0.250000 0.21851(13) 0.0295(6) Uani 1 2 d S T P . .


_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 C2 1.361(3) . ?
N2 C3 1.374(3) . ?
N2 C8 1.472(3) . ?
N1 C1 1.369(3) . ?
N1 C3 1.368(3) . ?
N1 C5 1.473(3) . ?
C1 C2 1.340(3) . ?
C1 C6 1.478(3) . ?
C2 C7 1.483(3) . ?
C3 C4 1.486(3) . ?
C4 H4A 0.9607 8_575 ?
C4 H4A 0.9607 . ?
C4 H4B 0.9482 . ?
C7 H7A 0.9606 8_575 ?
C7 H7A 0.9607 . ?
C7 H7B 0.9596 . ?
C6 H6A 0.9606 . ?
C6 H6A 0.9606 8_575 ?
C6 H6B 0.9599 . ?
C8 H8A 0.9600 . ?
C8 H8A 0.9600 8_575 ?
C8 H8B 0.9601 . ?
C5 H5A 0.9591 8_575 ?
C5 H5A 0.9590 . ?
C5 H5B 0.9601 . ?
S1 O1 1.4274(16) . ?
S1 O1 1.4274(16) 8_565 ?
S1 O2 1.433(2) . ?
S1 C9 1.811(3) . ?
F2 C9 1.320(2) . ?
F1 C9 1.328(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N2 C3 108.6(2) . . ?
C2 N2 C8 124.0(2) . . ?
C3 N2 C8 127.4(2) . . ?
C1 N1 C5 123.0(2) . . ?
C3 N1 C1 108.3(2) . . ?
C3 N1 C5 128.7(2) . . ?
N1 C1 C6 123.3(2) . . ?
C2 C1 N1 108.4(2) . . ?
C2 C1 C6 128.2(2) . . ?
N2 C2 C7 123.6(2) . . ?
C1 C2 N2 108.2(2) . . ?
C1 C2 C7 128.2(2) . . ?
N2 C3 C4 126.1(2) . . ?
N1 C3 N2 106.5(2) . . ?
N1 C3 C4 127.4(2) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.42(5) . 8_575 ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4A 124.3 . 8_575 ?
H4A C4 H4B 101.3 . . ?
H4B C4 H4A 101.3 . 8_575 ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7A 109.41(7) . 8_575 ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7A 112.4 . 8_575 ?
H7A C7 H7B 108.0 . . ?
H7B C7 H7A 108.0 . 8_575 ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6A 109.40(7) . 8_575 ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6A 109.0 . 8_575 ?
H6A C6 H6B 109.8 . . ?
H6B C6 H6A 109.8 . 8_575 ?
N2 C8 H8A 109.49(7) . 8_575 ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8A 109.4 . 8_575 ?
H8A C8 H8B 109.5 . . ?
H8B C8 H8A 109.5 . 8_575 ?
N1 C5 H5A 109.53(7) . 8_575 ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5A 109.3 . 8_575 ?
H5A C5 H5B 109.5 . . ?
H5B C5 H5A 109.5 . 8_575 ?
O1 S1 O1 113.53(15) 8_565 . ?
O1 S1 O2 115.19(9) 8_565 . ?
O1 S1 O2 115.19(9) . . ?
O1 S1 C9 103.04(9) 8_565 . ?
O1 S1 C9 103.04(9) . . ?
O2 S1 C9 104.75(13) . . ?
F2 C9 S1 112.33(15) 8_565 . ?
F2 C9 S1 112.33(15) . . ?
F2 C9 F2 106.8(2) 8_565 . ?
F2 C9 F1 107.91(17) 8_565 . ?
F2 C9 F1 107.91(17) . . ?
F1 C9 S1 109.4(2) . . ?

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 N2 0.000(0) . . . . ?
N1 C1 C2 C7 180.000(0) . . . . ?
C1 N1 C3 N2 0.0 . . . . ?
C1 N1 C3 C4 180.000(0) . . . . ?
C2 N2 C3 N1 0.0 . . . . ?
C2 N2 C3 C4 180.000(0) . . . . ?
C3 N2 C2 C1 0.000(0) . . . . ?
C3 N2 C2 C7 180.000(0) . . . . ?
C3 N1 C1 C2 0.000(0) . . . . ?
C3 N1 C1 C6 180.000(0) . . . . ?
C6 C1 C2 N2 180.000(0) . . . . ?
C6 C1 C2 C7 0.000(0) . . . . ?
C8 N2 C2 C1 180.0 . . . . ?
C8 N2 C2 C7 0.000(0) . . . . ?
C8 N2 C3 N1 180.0 . . . . ?
C8 N2 C3 C4 0.000(0) . . . . ?
C5 N1 C1 C2 180.0 . . . . ?
C5 N1 C1 C6 0.000(0) . . . . ?
C5 N1 C3 N2 180.0 . . . . ?
C5 N1 C3 C4 0.000(0) . . . . ?
O1 S1 C9 F2 -60.6(2) 8_565 . . 8_565 ?
O1 S1 C9 F2 -178.96(17) . . . 8_565 ?
O1 S1 C9 F2 178.96(17) 8_565 . . . ?
O1 S1 C9 F2 60.6(2) . . . . ?
O1 S1 C9 F1 -59.16(8) . . . . ?
O1 S1 C9 F1 59.16(8) 8_565 . . . ?
O2 S1 C9 F2 60.20(16) . . . 8_565 ?
O2 S1 C9 F2 -60.20(17) . . . . ?
O2 S1 C9 F1 180.000(0) . . . . ?

_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 1.371
_oxdiff_exptl_absorpt_empirical_full_min 0.693
####################################################################### 
# 
# 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_aj0722
_database_code_depnum_ccdc_archive 'CCDC 1951956'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-02-19
_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(C16 H29 N3)'
_chemical_formula_sum            'C36 H58 F12 N6 O12 S4'
_chemical_formula_weight         1123.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S O F '
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2515(2)
_cell_length_b                   15.1873(5)
_cell_length_c                   20.3300(5)
_cell_angle_alpha                81.547(2)
_cell_angle_beta                 87.795(2)
_cell_angle_gamma                80.681(2)
_cell_volume                     2486.50(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17243
_cell_measurement_temperature    119.96(10)
_cell_measurement_theta_max      28.8910
_cell_measurement_theta_min      2.9290
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87813
_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            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40324
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.96(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  21.00   0.50   10.42    --    7.20  19.00  90.00  130
  2  ω    -50.00 -22.00   0.50   10.42    --    7.20 -82.00-120.00   56
  3  ω     58.00  97.00   0.50   10.42    --    7.20  77.00  90.00   78
  4  ω     42.00  82.00   0.50   10.42    --    7.20  19.00  90.00   80
  5  ω      9.00  34.00   0.50   10.42    --    7.20 -82.00-120.00   50
  6  ω    -55.00  50.00   0.50   10.42    --    7.20 -82.00  60.00  210
  7  ω     52.00  95.00   0.50   10.42    --    7.20  77.00-120.00   86
  8  ω    -60.00   9.00   0.50   10.42    --   -7.60 -82.00-180.00  138
  9  ω      6.00  36.00   0.50   10.42    --   -7.60 -82.00   0.00   60
 10  ω    -87.00   0.00   0.50   10.42    --   -7.60 -57.00 -90.00  174
 11  ω     11.00  36.00   0.50   10.42    --   -7.60 -82.00  90.00   50
 12  ω    -37.00 -12.00   0.50   10.42    --   -7.60 -82.00  90.00   50
;
_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      -0.0063707000
_diffrn_orient_matrix_UB_12      -0.0226294000
_diffrn_orient_matrix_UB_13      0.0328718000
_diffrn_orient_matrix_UB_21      0.0863808000
_diffrn_orient_matrix_UB_22      -0.0047572000
_diffrn_orient_matrix_UB_23      0.0032319000
_diffrn_orient_matrix_UB_31      -0.0093630000
_diffrn_orient_matrix_UB_32      0.0418547000
_diffrn_orient_matrix_UB_33      0.0123867000
_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                9341
_reflns_number_total             11593
_reflns_odcompleteness_completeness 99.79
_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         -0.853
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.028
_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)+(0.0647P)²+3.5357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N6(H6), N3(H3), C26(H26), C8(H8), C25(H25), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C28(H28a,H28b)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C4(H4a,H4b,H4c), C15(H15a,H15b,H15c), C6(H6a,H6b,H6c),
 C16(H16a,H16b,H16c), C7(H7a,H7b,H7c), C13(H13a,H13b,H13c), C30(H30a,H30b,H30c),
  C33(H33a,H33b,H33c), C14(H14a,H14b,H14c), C21(H21a,H21b,H21c), C5(H5a,H5b,
 H5c), C22(H22a,H22b,H22c), C32(H32a,H32b,H32c), C20(H20a,H20b,H20c), 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
S4 S 0.15686(7) 0.14273(4) 0.37695(3) 0.02318(13) Uani 1 1 d . . . . .
S3 S 0.80687(7) 0.36657(4) 0.13450(3) 0.02304(13) Uani 1 1 d . . . . .
S2 S 0.15259(8) 0.65146(4) 0.32246(3) 0.02506(14) Uani 1 1 d . . . . .
S1 S 0.76464(8) 0.88023(4) 0.16262(3) 0.02557(14) Uani 1 1 d . . . . .
F8 F 1.04573(18) 0.29827(11) 0.21633(8) 0.0343(4) Uani 1 1 d . . . . .
F7 F 0.9071(2) 0.20099(10) 0.18949(9) 0.0384(4) Uani 1 1 d . . . . .
F9 F 0.8024(2) 0.28954(12) 0.25833(8) 0.0383(4) Uani 1 1 d . . . . .
F10 F 0.0227(2) 0.31301(11) 0.36410(9) 0.0449(4) Uani 1 1 d . . . . .
F12 F 0.1063(2) 0.25891(12) 0.46175(9) 0.0463(4) Uani 1 1 d . . . . .
F1 F 0.6823(3) 0.88503(13) 0.03882(8) 0.0497(5) Uani 1 1 d . . . . .
O11 O 0.0631(2) 0.12639(13) 0.32378(9) 0.0347(4) Uani 1 1 d . . . . .
O3 O 0.7807(2) 0.95297(13) 0.20004(9) 0.0319(4) Uani 1 1 d . . . . .
O8 O 0.6400(2) 0.34815(13) 0.13167(9) 0.0304(4) Uani 1 1 d . . . . .
O6 O 0.1295(3) 0.57821(14) 0.28750(10) 0.0383(5) Uani 1 1 d . . . . .
O7 O 0.8167(2) 0.45186(12) 0.15604(11) 0.0347(4) Uani 1 1 d . . . . .
O9 O 0.9130(2) 0.34495(15) 0.07941(9) 0.0369(5) Uani 1 1 d . . . . .
F11 F -0.1143(2) 0.22502(14) 0.42677(12) 0.0607(6) Uani 1 1 d . . . . .
O12 O 0.1729(3) 0.07326(13) 0.43289(10) 0.0430(5) Uani 1 1 d . . . . .
N5 N 0.6234(2) 0.52764(13) 0.27913(9) 0.0202(4) Uani 1 1 d . . . . .
F2 F 0.8006(3) 0.99438(16) 0.05473(9) 0.0628(6) Uani 1 1 d . . . . .
N1 N 0.2786(2) 0.99572(13) 0.21871(9) 0.0207(4) Uani 1 1 d . . . . .
N4 N 0.4600(2) 0.42905(13) 0.28151(10) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.4317(2) 1.09941(13) 0.21552(10) 0.0217(4) Uani 1 1 d . . . . .
O2 O 0.6319(3) 0.83283(16) 0.18575(10) 0.0461(6) Uani 1 1 d . . . . .
N6 N 0.2865(2) 0.57376(13) 0.16334(10) 0.0212(4) Uani 1 1 d . . . . .
H6 H 0.209244 0.572688 0.201171 0.025 Uiso 1 1 calc R . . . .
N3 N 0.6392(2) 0.95084(14) 0.32512(10) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.711155 0.955146 0.285679 0.027 Uiso 1 1 calc R . . . .
F3 F 0.5512(3) 0.99121(17) 0.08611(11) 0.0736(7) Uani 1 1 d . . . . .
O10 O 0.3078(2) 0.17637(14) 0.35653(14) 0.0497(6) Uani 1 1 d . . . . .
F6 F 0.2020(4) 0.65270(16) 0.44854(9) 0.0829(9) Uani 1 1 d . . . . .
O1 O 0.9180(3) 0.82846(16) 0.14765(11) 0.0518(6) Uani 1 1 d . . . . .
O5 O 0.3032(3) 0.68402(18) 0.30507(11) 0.0548(7) Uani 1 1 d . . . . .
C24 C 0.5116(3) 0.49992(15) 0.24480(11) 0.0192(4) Uani 1 1 d . . . . .
C27 C 0.4265(3) 0.67715(16) 0.08616(11) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.3964(3) 1.02284(15) 0.25033(11) 0.0196(4) Uani 1 1 d . . . . .
C26 C 0.4077(3) 0.63635(15) 0.15843(11) 0.0194(4) Uani 1 1 d . . . . .
H26 H 0.407057 0.675057 0.193022 0.023 Uiso 1 1 calc R . . . .
O4 O 0.0105(4) 0.7162(2) 0.32656(12) 0.0777(10) Uani 1 1 d . . . . .
C19 C 0.6428(3) 0.47337(16) 0.34027(12) 0.0234(5) Uani 1 1 d . . . . .
C8 C 0.4599(3) 0.98201(15) 0.31663(11) 0.0195(4) Uani 1 1 d . . . . .
H8 H 0.404030 1.009190 0.353905 0.023 Uiso 1 1 calc R . . . .
C2 C 0.2364(3) 1.05662(17) 0.16209(11) 0.0236(5) Uani 1 1 d . . . . .
C11 C 0.5957(3) 0.90624(15) 0.44104(11) 0.0198(4) Uani 1 1 d . . . . .
H11A H 0.509967 0.949513 0.457571 0.024 Uiso 1 1 calc R . . . .
H11B H 0.657745 0.872461 0.478683 0.024 Uiso 1 1 calc R . . . .
C25 C 0.4634(3) 0.53766(15) 0.17598(11) 0.0187(4) Uani 1 1 d . . . . .
H25 H 0.522958 0.507207 0.140893 0.022 Uiso 1 1 calc R . . . .
C37 C 0.0358(3) 0.23965(17) 0.40925(13) 0.0271(5) Uani 1 1 d . . . . .
C18 C 0.5402(3) 0.41184(16) 0.34199(12) 0.0240(5) Uani 1 1 d . . . . .
C9 C 0.5252(3) 0.88408(15) 0.33200(11) 0.0206(4) Uani 1 1 d . . . . .
H9 H 0.524940 0.845919 0.297114 0.025 Uiso 1 1 calc R . . . .
C10 C 0.5179(3) 0.84131(15) 0.40448(11) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.3322(3) 1.12158(17) 0.16017(12) 0.0247(5) Uani 1 1 d . . . . .
C28 C 0.3469(3) 0.61473(16) 0.04824(11) 0.0210(5) Uani 1 1 d . . . . .
H28A H 0.291592 0.649492 0.009298 0.025 Uiso 1 1 calc R . . . .
H28B H 0.430911 0.568976 0.033598 0.025 Uiso 1 1 calc R . . . .
C36 C 0.8956(3) 0.28458(17) 0.20339(12) 0.0245(5) Uani 1 1 d . . . . .
C29 C 0.2223(3) 0.56964(16) 0.09456(11) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.7103(3) 0.95615(16) 0.39251(11) 0.0210(5) Uani 1 1 d . . . . .
C23 C 0.3356(3) 0.38006(17) 0.26150(13) 0.0279(5) Uani 1 1 d . . . . .
H23A H 0.228278 0.413549 0.267510 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.344371 0.321974 0.288319 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.352447 0.372517 0.215546 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.5587(3) 1.14906(17) 0.23254(13) 0.0280(5) Uani 1 1 d . . . . .
H4A H 0.544923 1.158618 0.278197 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.549130 1.206212 0.204440 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.665145 1.114882 0.226145 0.042 Uiso 1 1 calc GR . . . .
C15 C 0.3395(3) 0.83839(17) 0.42739(13) 0.0265(5) Uani 1 1 d . . . . .
H15A H 0.337130 0.811967 0.473248 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.290432 0.802823 0.400810 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.279298 0.898542 0.422476 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.1099(3) 1.04517(19) 0.11541(13) 0.0315(6) Uani 1 1 d . . . . .
H6A H 0.145377 0.991397 0.095764 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.094432 1.096314 0.081092 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.008173 1.040411 0.139163 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.6150(3) 0.74573(17) 0.41159(14) 0.0301(5) Uani 1 1 d . . . . .
H16A H 0.722746 0.747410 0.392378 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.559003 0.708481 0.388999 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.624090 0.721306 0.457851 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.2025(3) 0.91528(18) 0.24044(13) 0.0292(5) Uani 1 1 d . . . . .
H7A H 0.262249 0.865096 0.221525 0.044 Uiso 1 1 calc GR . . . .
H7B H 0.090786 0.926065 0.225944 0.044 Uiso 1 1 calc GR . . . .
H7C H 0.204742 0.902020 0.288075 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.7051(3) 1.05329(17) 0.40293(13) 0.0286(5) Uani 1 1 d . . . . .
H13A H 0.770205 1.082672 0.369007 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.748291 1.055025 0.445818 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.593643 1.083747 0.400552 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.0480(3) 0.62290(18) 0.09167(13) 0.0283(5) Uani 1 1 d . . . . .
H30A H -0.022605 0.590876 0.121510 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.007991 0.630083 0.047162 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.049180 0.681141 0.104508 0.042 Uiso 1 1 calc GR . . . .
C33 C 0.6092(3) 0.67367(18) 0.06733(13) 0.0284(5) Uani 1 1 d . . . . .
H33A H 0.657179 0.710937 0.092870 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.620019 0.695253 0.020812 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.664606 0.612634 0.076531 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.8881(3) 0.90804(19) 0.39197(14) 0.0316(6) Uani 1 1 d . . . . .
H14A H 0.890787 0.848917 0.380117 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.933582 0.903038 0.435362 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.951362 0.941990 0.360095 0.047 Uiso 1 1 calc GR . . . .
C35 C 0.1819(4) 0.59693(18) 0.40855(13) 0.0315(6) Uani 1 1 d . . . . .
C21 C 0.7586(4) 0.48763(18) 0.39057(13) 0.0326(6) Uani 1 1 d . . . . .
H21A H 0.867758 0.482921 0.371886 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.756242 0.442718 0.428965 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.726496 0.546458 0.403310 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.3415(4) 1.20304(18) 0.10992(13) 0.0337(6) Uani 1 1 d . . . . .
H5A H 0.319334 1.256101 0.131325 0.051 Uiso 1 1 calc GR . . . .
H5B H 0.261805 1.206584 0.076073 0.051 Uiso 1 1 calc GR . . . .
H5C H 0.449478 1.198752 0.090076 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.5073(4) 0.33810(19) 0.39517(14) 0.0361(6) Uani 1 1 d . . . . .
H22A H 0.392118 0.345779 0.406153 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.568713 0.339994 0.433945 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.539684 0.280988 0.379688 0.054 Uiso 1 1 calc GR . . . .
C32 C 0.3381(3) 0.77483(17) 0.07588(15) 0.0324(6) Uani 1 1 d . . . . .
H32A H 0.226117 0.776619 0.091054 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.340484 0.798626 0.029478 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.392163 0.810450 0.100670 0.049 Uiso 1 1 calc GR . . . .
C34 C 0.6975(3) 0.94111(19) 0.08148(13) 0.0308(6) Uani 1 1 d . . . . .
C20 C 0.7152(3) 0.60170(18) 0.25576(13) 0.0285(5) Uani 1 1 d . . . . .
H20A H 0.728229 0.607279 0.208279 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.821315 0.589282 0.275904 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.656011 0.656964 0.267829 0.043 Uiso 1 1 calc GR . . . .
F5 F 0.0574(5) 0.5621(3) 0.43253(12) 0.1344(17) Uani 1 1 d . . . . .
C31 C 0.2208(3) 0.47305(18) 0.08502(15) 0.0324(6) Uani 1 1 d . . . . .
H31A H 0.329328 0.439353 0.091302 0.049 Uiso 1 1 calc GR . . . .
H31B H 0.185446 0.471304 0.040856 0.049 Uiso 1 1 calc GR . . . .
H31C H 0.146582 0.447085 0.116843 0.049 Uiso 1 1 calc GR . . . .
F4 F 0.3043(6) 0.5352(3) 0.41427(13) 0.171(2) 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
S4 O11 1.426(2) . ?
S4 O12 1.427(2) . ?
S4 O10 1.445(2) . ?
S4 C37 1.831(3) . ?
S3 O8 1.4539(18) . ?
S3 O7 1.442(2) . ?
S3 O9 1.438(2) . ?
S3 C36 1.822(3) . ?
S2 O6 1.4459(19) . ?
S2 O5 1.424(2) . ?
S2 O4 1.411(2) . ?
S2 C35 1.830(3) . ?
S1 O3 1.4555(18) . ?
S1 O2 1.433(2) . ?
S1 O1 1.425(2) . ?
S1 C34 1.827(3) . ?
F8 C36 1.331(3) . ?
F7 C36 1.328(3) . ?
F9 C36 1.335(3) . ?
F10 C37 1.328(3) . ?
F12 C37 1.326(3) . ?
F1 C34 1.324(3) . ?
F11 C37 1.320(3) . ?
N5 C24 1.333(3) . ?
N5 C19 1.386(3) . ?
N5 C20 1.468(3) . ?
F2 C34 1.316(3) . ?
N1 C1 1.336(3) . ?
N1 C2 1.384(3) . ?
N1 C7 1.466(3) . ?
N4 C24 1.336(3) . ?
N4 C18 1.389(3) . ?
N4 C23 1.464(3) . ?
N2 C1 1.338(3) . ?
N2 C3 1.387(3) . ?
N2 C4 1.465(3) . ?
N6 H6 0.9800 . ?
N6 C26 1.478(3) . ?
N6 C25 1.492(3) . ?
N6 C29 1.527(3) . ?
N3 H3 0.9800 . ?
N3 C8 1.487(3) . ?
N3 C9 1.480(3) . ?
N3 C12 1.529(3) . ?
F3 C34 1.327(3) . ?
F6 C35 1.290(3) . ?
C24 C25 1.476(3) . ?
C27 C26 1.521(3) . ?
C27 C28 1.543(3) . ?
C27 C33 1.535(3) . ?
C27 C32 1.532(3) . ?
C1 C8 1.476(3) . ?
C26 H26 0.9800 . ?
C26 C25 1.489(3) . ?
C19 C18 1.354(4) . ?
C19 C21 1.488(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.489(3) . ?
C2 C3 1.356(3) . ?
C2 C6 1.484(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.547(3) . ?
C11 C12 1.543(3) . ?
C25 H25 0.9800 . ?
C18 C22 1.489(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.523(3) . ?
C10 C15 1.532(3) . ?
C10 C16 1.530(3) . ?
C3 C5 1.494(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.542(3) . ?
C29 C30 1.531(3) . ?
C29 C31 1.510(3) . ?
C12 C13 1.515(3) . ?
C12 C14 1.530(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C35 F5 1.278(3) . ?
C35 F4 1.258(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O11 S4 O12 114.87(12) . . ?
O11 S4 O10 114.69(14) . . ?
O11 S4 C37 105.15(12) . . ?
O12 S4 O10 114.20(15) . . ?
O12 S4 C37 104.01(13) . . ?
O10 S4 C37 101.85(12) . . ?
O8 S3 C36 103.50(11) . . ?
O7 S3 O8 113.74(11) . . ?
O7 S3 C36 103.21(12) . . ?
O9 S3 O8 115.79(12) . . ?
O9 S3 O7 115.37(12) . . ?
O9 S3 C36 102.82(12) . . ?
O6 S2 C35 103.23(12) . . ?
O5 S2 O6 112.86(13) . . ?
O5 S2 C35 103.86(13) . . ?
O4 S2 O6 114.13(17) . . ?
O4 S2 O5 117.3(2) . . ?
O4 S2 C35 103.24(14) . . ?
O3 S1 C34 102.49(12) . . ?
O2 S1 O3 113.37(12) . . ?
O2 S1 C34 104.06(13) . . ?
O1 S1 O3 113.44(14) . . ?
O1 S1 O2 117.94(16) . . ?
O1 S1 C34 103.10(13) . . ?
C24 N5 C19 108.84(19) . . ?
C24 N5 C20 126.0(2) . . ?
C19 N5 C20 125.2(2) . . ?
C1 N1 C2 109.25(19) . . ?
C1 N1 C7 126.0(2) . . ?
C2 N1 C7 124.7(2) . . ?
C24 N4 C18 108.71(19) . . ?
C24 N4 C23 125.1(2) . . ?
C18 N4 C23 126.2(2) . . ?
C1 N2 C3 108.6(2) . . ?
C1 N2 C4 125.1(2) . . ?
C3 N2 C4 126.3(2) . . ?
C26 N6 H6 118.5 . . ?
C26 N6 C25 60.17(14) . . ?
C26 N6 C29 110.41(17) . . ?
C25 N6 H6 118.5 . . ?
C25 N6 C29 117.14(17) . . ?
C29 N6 H6 118.5 . . ?
C8 N3 H3 118.5 . . ?
C8 N3 C12 116.91(17) . . ?
C9 N3 H3 118.5 . . ?
C9 N3 C8 60.24(14) . . ?
C9 N3 C12 110.69(17) . . ?
C12 N3 H3 118.5 . . ?
N5 C24 N4 108.46(19) . . ?
N5 C24 C25 125.1(2) . . ?
N4 C24 C25 126.3(2) . . ?
C26 C27 C28 102.82(18) . . ?
C26 C27 C33 110.11(19) . . ?
C26 C27 C32 109.5(2) . . ?
C33 C27 C28 110.9(2) . . ?
C32 C27 C28 113.0(2) . . ?
C32 C27 C33 110.2(2) . . ?
N1 C1 N2 108.2(2) . . ?
N1 C1 C8 125.5(2) . . ?
N2 C1 C8 125.9(2) . . ?
N6 C26 C27 109.32(18) . . ?
N6 C26 H26 118.6 . . ?
N6 C26 C25 60.36(14) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 C27 117.36(19) . . ?
C25 C26 H26 118.6 . . ?
N5 C19 C21 121.9(2) . . ?
C18 C19 N5 107.1(2) . . ?
C18 C19 C21 131.0(2) . . ?
N3 C8 H8 114.9 . . ?
N3 C8 C9 59.62(15) . . ?
C1 C8 N3 119.55(19) . . ?
C1 C8 H8 114.9 . . ?
C1 C8 C9 121.75(19) . . ?
C9 C8 H8 114.9 . . ?
N1 C2 C6 122.6(2) . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 C6 130.7(2) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C12 C11 C10 109.39(18) . . ?
N6 C25 H25 115.9 . . ?
C24 C25 N6 117.94(18) . . ?
C24 C25 C26 119.86(19) . . ?
C24 C25 H25 115.9 . . ?
C26 C25 N6 59.47(14) . . ?
C26 C25 H25 115.9 . . ?
F10 C37 S4 111.24(18) . . ?
F12 C37 S4 111.12(17) . . ?
F12 C37 F10 106.7(2) . . ?
F11 C37 S4 111.74(18) . . ?
F11 C37 F10 107.6(2) . . ?
F11 C37 F12 108.2(2) . . ?
N4 C18 C22 122.2(2) . . ?
C19 C18 N4 106.9(2) . . ?
C19 C18 C22 130.9(2) . . ?
N3 C9 C8 60.14(14) . . ?
N3 C9 H9 118.8 . . ?
N3 C9 C10 109.24(18) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 117.00(19) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 102.66(18) . . ?
C9 C10 C15 110.56(19) . . ?
C9 C10 C16 108.89(19) . . ?
C15 C10 C11 110.99(19) . . ?
C16 C10 C11 113.5(2) . . ?
C16 C10 C15 110.0(2) . . ?
N2 C3 C5 122.6(2) . . ?
C2 C3 N2 107.3(2) . . ?
C2 C3 C5 130.1(2) . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 C27 109.21(18) . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
F8 C36 S3 110.76(17) . . ?
F8 C36 F9 108.7(2) . . ?
F7 C36 S3 111.14(17) . . ?
F7 C36 F8 107.83(19) . . ?
F7 C36 F9 107.2(2) . . ?
F9 C36 S3 111.03(16) . . ?
N6 C29 C28 102.06(17) . . ?
N6 C29 C30 106.19(19) . . ?
C30 C29 C28 114.1(2) . . ?
C31 C29 N6 110.4(2) . . ?
C31 C29 C28 112.9(2) . . ?
C31 C29 C30 110.7(2) . . ?
N3 C12 C11 101.82(17) . . ?
N3 C12 C14 106.54(19) . . ?
C13 C12 N3 110.90(19) . . ?
C13 C12 C11 112.88(19) . . ?
C13 C12 C14 110.2(2) . . ?
C14 C12 C11 114.0(2) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 . . ?
F6 C35 S2 112.67(19) . . ?
F5 C35 S2 112.6(2) . . ?
F5 C35 F6 104.3(3) . . ?
F4 C35 S2 112.1(2) . . ?
F4 C35 F6 107.3(3) . . ?
F4 C35 F5 107.3(4) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 C34 S1 111.46(19) . . ?
F1 C34 F3 106.4(2) . . ?
F2 C34 S1 112.4(2) . . ?
F2 C34 F1 107.3(2) . . ?
F2 C34 F3 107.9(3) . . ?
F3 C34 S1 111.05(18) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 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 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.738
####################################################################### 
# 
# 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_aj0687
_database_code_depnum_ccdc_archive 'CCDC 1951950'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-09
_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         'C28 H46 N3, C F3 O3 S'
_chemical_formula_sum            'C29 H46 F3 N3 O3 S'
_chemical_formula_weight         573.75
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S O F '
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.4452(4)
_cell_length_b                   18.8437(9)
_cell_length_c                   21.3251(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2991.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13885
_cell_measurement_temperature    185.84(10)
_cell_measurement_theta_max      28.9440
_cell_measurement_theta_min      3.0760
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54734
_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            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27094
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.925
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      185.84(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  95.00   0.50   14.56    --    7.10  77.00-150.00   90
  2  ω     54.00  86.00   0.50   14.56    --    7.10  77.00-120.00   64
  3  ω    -21.00  43.00   0.50   14.56    --    7.10  38.00   0.00  128
  4  ω     55.00  89.00   0.50   14.56    --    7.10  38.00   0.00   68
  5  ω    -75.00 -33.00   0.50   14.56    --    7.10 -19.00 120.00   84
  6  ω    -20.00   6.00   0.50   14.56    --    7.10 -19.00 120.00   52
  7  ω     60.00  86.00   0.50   14.56    --    7.10 -19.00 120.00   52
  8  ω    -34.00  22.00   0.50   14.56    --   -7.50 -82.00 150.00  112
;
_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      -0.0586157000
_diffrn_orient_matrix_UB_12      -0.0226931000
_diffrn_orient_matrix_UB_13      0.0169300000
_diffrn_orient_matrix_UB_21      0.0298597000
_diffrn_orient_matrix_UB_22      -0.0292764000
_diffrn_orient_matrix_UB_23      -0.0181322000
_diffrn_orient_matrix_UB_31      0.0688251000
_diffrn_orient_matrix_UB_32      -0.0066429000
_diffrn_orient_matrix_UB_33      0.0222007000
_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         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                6356
_reflns_number_total             6944
_reflns_odcompleteness_completeness 99.72
_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         0.300
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.047
_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)+(0.0486P)²+0.6720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(8)
 0.38(8)
2. 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
3.a Ternary CH refined with riding coordinates:
 C9(H9), C19(H19), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C11(H11a,H11b)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17)
3.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C20(H20a,
 H20b,H20c), C21(H21a,H21b,H21c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c),
 C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,
 H28c)
;
_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 0.0066(2) -0.37883(9) -0.28124(8) 0.0171(4) Uani 1 1 d . . . . .
N2 N -0.0274(2) -0.49145(9) -0.26883(8) 0.0179(3) Uani 1 1 d . . . . .
N3 N -0.3704(2) -0.46425(9) -0.44812(7) 0.0133(3) Uani 1 1 d . . . . .
C1 C -0.0482(3) -0.43836(11) -0.30983(9) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.0607(3) -0.39449(12) -0.22026(9) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.0396(3) -0.46517(12) -0.21263(9) 0.0196(4) Uani 1 1 d . . . . .
C4 C -0.0644(4) -0.56689(12) -0.27962(12) 0.0292(5) Uani 1 1 d . . . . .
H4A H 0.039865 -0.595108 -0.266816 0.044 Uiso 1 1 calc GR . . . .
H4B H -0.088500 -0.574754 -0.324260 0.044 Uiso 1 1 calc GR . . . .
H4C H -0.169465 -0.581229 -0.254978 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.0747(3) -0.51181(14) -0.15758(11) 0.0296(5) Uani 1 1 d . . . . .
H5A H -0.039006 -0.531551 -0.142354 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.131297 -0.484006 -0.124150 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.154916 -0.550568 -0.170022 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.1305(4) -0.33978(14) -0.17629(11) 0.0299(5) Uani 1 1 d . . . . .
H6A H 0.230366 -0.314320 -0.196046 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.172734 -0.362793 -0.137803 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.034419 -0.306184 -0.166046 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.0211(3) -0.30701(12) -0.30782(11) 0.0249(5) Uani 1 1 d . . . . .
H7A H -0.001114 -0.308905 -0.353078 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.142009 -0.288342 -0.300118 0.037 Uiso 1 1 calc GR . . . .
H7C H -0.067757 -0.275930 -0.287952 0.037 Uiso 1 1 calc GR . . . .
C8 C -0.1175(3) -0.44399(11) -0.37572(9) 0.0177(4) Uani 1 1 d . . . . .
H8A H -0.040650 -0.477839 -0.398964 0.021 Uiso 1 1 calc R . . . .
H8B H -0.104759 -0.397066 -0.396126 0.021 Uiso 1 1 calc R . . . .
C9 C -0.3130(3) -0.46793(11) -0.38209(9) 0.0154(4) Uani 1 1 d . . . . .
H9 H -0.323311 -0.518126 -0.367313 0.019 Uiso 1 1 calc R . . . .
C10 C -0.4583(3) -0.42255(10) -0.34875(9) 0.0163(4) Uani 1 1 d . . . . .
C11 C -0.6253(3) -0.45001(12) -0.38314(10) 0.0216(4) Uani 1 1 d . . . . .
H11A H -0.720599 -0.413381 -0.382892 0.026 Uiso 1 1 calc R . . . .
H11B H -0.672007 -0.492989 -0.362014 0.026 Uiso 1 1 calc R . . . .
C12 C -0.5707(3) -0.46781(11) -0.45163(9) 0.0172(4) Uani 1 1 d . . . . .
C13 C -0.2600(3) -0.48544(10) -0.50044(9) 0.0136(4) Uani 1 1 d . . . . .
C14 C -0.1993(3) -0.43217(11) -0.54239(9) 0.0154(4) Uani 1 1 d . . . . .
C15 C -0.0975(3) -0.45104(11) -0.59495(9) 0.0195(4) Uani 1 1 d . . . . .
H15 H -0.057030 -0.415103 -0.622811 0.023 Uiso 1 1 calc R . . . .
C16 C -0.0548(3) -0.52112(12) -0.60702(10) 0.0215(4) Uani 1 1 d . . . . .
H16 H 0.011532 -0.533461 -0.643479 0.026 Uiso 1 1 calc R . . . .
C17 C -0.1096(3) -0.57298(11) -0.56545(10) 0.0209(4) Uani 1 1 d . . . . .
H17 H -0.077792 -0.620938 -0.573510 0.025 Uiso 1 1 calc R . . . .
C18 C -0.2105(3) -0.55728(11) -0.51188(9) 0.0161(4) Uani 1 1 d . . . . .
C19 C -0.2557(3) -0.61889(11) -0.46824(10) 0.0201(4) Uani 1 1 d . . . . .
H19 H -0.335167 -0.600882 -0.433956 0.024 Uiso 1 1 calc R . . . .
C20 C -0.3537(4) -0.67924(12) -0.50256(11) 0.0295(5) Uani 1 1 d . . . . .
H20A H -0.461807 -0.660469 -0.522870 0.044 Uiso 1 1 calc GR . . . .
H20B H -0.387820 -0.716031 -0.472334 0.044 Uiso 1 1 calc GR . . . .
H20C H -0.274053 -0.699720 -0.534352 0.044 Uiso 1 1 calc GR . . . .
C21 C -0.0831(3) -0.64878(12) -0.43862(11) 0.0275(5) Uani 1 1 d . . . . .
H21A H -0.010476 -0.671879 -0.471062 0.041 Uiso 1 1 calc GR . . . .
H21B H -0.114665 -0.683505 -0.406231 0.041 Uiso 1 1 calc GR . . . .
H21C H -0.014175 -0.609991 -0.419686 0.041 Uiso 1 1 calc GR . . . .
C22 C -0.2340(3) -0.35325(11) -0.53195(10) 0.0185(4) Uani 1 1 d . . . . .
H22 H -0.318316 -0.348309 -0.495704 0.022 Uiso 1 1 calc R . . . .
C23 C -0.3206(4) -0.31723(12) -0.58923(11) 0.0283(5) Uani 1 1 d . . . . .
H23A H -0.241035 -0.322155 -0.625588 0.042 Uiso 1 1 calc GR . . . .
H23B H -0.339520 -0.266775 -0.580260 0.042 Uiso 1 1 calc GR . . . .
H23C H -0.436232 -0.339816 -0.598314 0.042 Uiso 1 1 calc GR . . . .
C24 C -0.0604(3) -0.31385(11) -0.51569(11) 0.0264(5) Uani 1 1 d . . . . .
H24A H -0.004801 -0.335834 -0.478838 0.040 Uiso 1 1 calc GR . . . .
H24B H -0.087845 -0.264050 -0.506544 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.022664 -0.316438 -0.551267 0.040 Uiso 1 1 calc GR . . . .
C25 C -0.6458(3) -0.54032(12) -0.47051(11) 0.0239(5) Uani 1 1 d . . . . .
H25A H -0.595610 -0.554299 -0.511159 0.036 Uiso 1 1 calc GR . . . .
H25B H -0.776905 -0.537480 -0.473683 0.036 Uiso 1 1 calc GR . . . .
H25C H -0.612948 -0.575628 -0.438773 0.036 Uiso 1 1 calc GR . . . .
C26 C -0.6428(3) -0.41342(12) -0.49853(10) 0.0236(5) Uani 1 1 d . . . . .
H26A H -0.615203 -0.365428 -0.483653 0.035 Uiso 1 1 calc GR . . . .
H26B H -0.773142 -0.418931 -0.502520 0.035 Uiso 1 1 calc GR . . . .
H26C H -0.586114 -0.421031 -0.539460 0.035 Uiso 1 1 calc GR . . . .
C27 C -0.4330(3) -0.34293(11) -0.35837(10) 0.0234(5) Uani 1 1 d . . . . .
H27A H -0.414538 -0.333118 -0.403036 0.035 Uiso 1 1 calc GR . . . .
H27B H -0.327980 -0.326838 -0.334570 0.035 Uiso 1 1 calc GR . . . .
H27C H -0.540084 -0.317692 -0.343667 0.035 Uiso 1 1 calc GR . . . .
C28 C -0.4699(3) -0.43822(12) -0.27807(9) 0.0222(4) Uani 1 1 d . . . . .
H28A H -0.576431 -0.415021 -0.260542 0.033 Uiso 1 1 calc GR . . . .
H28B H -0.362079 -0.420047 -0.257152 0.033 Uiso 1 1 calc GR . . . .
H28C H -0.478435 -0.489583 -0.271503 0.033 Uiso 1 1 calc GR . . . .
S1 S -0.45436(9) -0.17293(3) -0.23521(3) 0.03123(15) Uani 1 1 d . . . . .
F1 F -0.2244(3) -0.20926(10) -0.14801(9) 0.0555(5) Uani 1 1 d . . . . .
F2 F -0.4912(3) -0.24746(13) -0.13190(8) 0.0622(6) Uani 1 1 d . . . . .
F3 F -0.3273(3) -0.29661(8) -0.20059(8) 0.0460(4) Uani 1 1 d . . . . .
O1 O -0.4840(4) -0.11046(12) -0.19833(14) 0.0758(9) Uani 1 1 d . . . . .
O2 O -0.3092(3) -0.16977(14) -0.27906(11) 0.0609(7) Uani 1 1 d . . . . .
O3 O -0.6134(3) -0.20713(11) -0.25813(9) 0.0411(5) Uani 1 1 d . . . . .
C29 C -0.3705(3) -0.23386(13) -0.17636(11) 0.0289(5) 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 1.340(3) . ?
N1 C2 1.393(3) . ?
N1 C7 1.471(3) . ?
N2 C1 1.338(3) . ?
N2 C3 1.389(3) . ?
N2 C4 1.466(3) . ?
N3 C9 1.473(2) . ?
N3 C12 1.495(3) . ?
N3 C13 1.442(2) . ?
C1 C8 1.501(3) . ?
C2 C3 1.351(3) . ?
C2 C6 1.487(3) . ?
C3 C5 1.490(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.551(3) . ?
C10 C11 1.533(3) . ?
C10 C27 1.526(3) . ?
C10 C28 1.538(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.553(3) . ?
C12 C25 1.530(3) . ?
C12 C26 1.529(3) . ?
C13 C14 1.418(3) . ?
C13 C18 1.424(3) . ?
C14 C15 1.399(3) . ?
C14 C22 1.526(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(3) . ?
C18 C19 1.526(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.537(3) . ?
C19 C21 1.539(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.539(3) . ?
C22 C24 1.531(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S1 O1 1.433(2) . ?
S1 O2 1.430(3) . ?
S1 O3 1.434(2) . ?
S1 C29 1.812(3) . ?
F1 C29 1.328(3) . ?
F2 C29 1.331(3) . ?
F3 C29 1.330(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 109.60(17) . . ?
C1 N1 C7 128.10(17) . . ?
C2 N1 C7 122.21(18) . . ?
C1 N2 C3 109.81(17) . . ?
C1 N2 C4 126.93(18) . . ?
C3 N2 C4 123.25(18) . . ?
C9 N3 C12 109.57(16) . . ?
C13 N3 C9 124.15(16) . . ?
C13 N3 C12 121.16(16) . . ?
N1 C1 C8 126.14(18) . . ?
N2 C1 N1 107.06(17) . . ?
N2 C1 C8 126.80(19) . . ?
N1 C2 C6 122.9(2) . . ?
C3 C2 N1 106.70(18) . . ?
C3 C2 C6 130.4(2) . . ?
N2 C3 C5 122.2(2) . . ?
C2 C3 N2 106.82(18) . . ?
C2 C3 C5 131.0(2) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 108.4 . . ?
C1 C8 H8B 108.4 . . ?
C1 C8 C9 115.54(17) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
N3 C9 C8 110.29(16) . . ?
N3 C9 H9 108.9 . . ?
N3 C9 C10 102.13(15) . . ?
C8 C9 H9 108.9 . . ?
C8 C9 C10 117.40(16) . . ?
C10 C9 H9 108.9 . . ?
C11 C10 C9 99.21(15) . . ?
C11 C10 C28 111.02(17) . . ?
C27 C10 C9 113.20(17) . . ?
C27 C10 C11 111.59(18) . . ?
C27 C10 C28 109.10(17) . . ?
C28 C10 C9 112.46(17) . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
C10 C11 C12 108.10(17) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
N3 C12 C11 101.79(16) . . ?
N3 C12 C25 114.70(17) . . ?
N3 C12 C26 110.66(17) . . ?
C25 C12 C11 110.16(18) . . ?
C26 C12 C11 112.24(18) . . ?
C26 C12 C25 107.35(17) . . ?
C14 C13 N3 118.26(17) . . ?
C14 C13 C18 118.84(18) . . ?
C18 C13 N3 122.90(17) . . ?
C13 C14 C22 122.95(18) . . ?
C15 C14 C13 119.86(18) . . ?
C15 C14 C22 117.16(18) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.10(19) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.23(19) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.23(19) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C19 124.19(18) . . ?
C17 C18 C13 118.68(19) . . ?
C17 C18 C19 117.10(18) . . ?
C18 C19 H19 108.6 . . ?
C18 C19 C20 112.18(17) . . ?
C18 C19 C21 110.17(19) . . ?
C20 C19 H19 108.6 . . ?
C20 C19 C21 108.74(18) . . ?
C21 C19 H19 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 108.0 . . ?
C14 C22 C23 112.65(18) . . ?
C14 C22 C24 111.26(18) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 108.64(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C25 H25A 109.5 . . ?
C12 C25 H25B 109.5 . . ?
C12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 . . ?
C10 C27 H27A 109.5 . . ?
C10 C27 H27B 109.5 . . ?
C10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 S1 O3 115.41(15) . . ?
O1 S1 C29 101.16(13) . . ?
O2 S1 O1 116.18(18) . . ?
O2 S1 O3 114.82(13) . . ?
O2 S1 C29 102.63(13) . . ?
O3 S1 C29 103.64(12) . . ?
F1 C29 S1 112.11(19) . . ?
F1 C29 F2 107.2(2) . . ?
F1 C29 F3 106.8(2) . . ?
F2 C29 S1 112.49(18) . . ?
F3 C29 S1 112.18(16) . . ?
F3 C29 F2 105.6(2) . . ?

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 C8 C9 -116.3(2) . . . . ?
N1 C2 C3 N2 -0.1(2) . . . . ?
N1 C2 C3 C5 -179.8(2) . . . . ?
N2 C1 C8 C9 64.5(3) . . . . ?
N3 C9 C10 C11 42.63(18) . . . . ?
N3 C9 C10 C27 -75.7(2) . . . . ?
N3 C9 C10 C28 160.04(17) . . . . ?
N3 C13 C14 C15 -177.65(18) . . . . ?
N3 C13 C14 C22 4.6(3) . . . . ?
N3 C13 C18 C17 177.17(19) . . . . ?
N3 C13 C18 C19 -4.7(3) . . . . ?
C1 N1 C2 C3 0.7(2) . . . . ?
C1 N1 C2 C6 179.4(2) . . . . ?
C1 N2 C3 C2 -0.4(2) . . . . ?
C1 N2 C3 C5 179.3(2) . . . . ?
C1 C8 C9 N3 174.17(17) . . . . ?
C1 C8 C9 C10 57.8(2) . . . . ?
C2 N1 C1 N2 -1.0(2) . . . . ?
C2 N1 C1 C8 179.7(2) . . . . ?
C3 N2 C1 N1 0.9(2) . . . . ?
C3 N2 C1 C8 -179.8(2) . . . . ?
C4 N2 C1 N1 -178.1(2) . . . . ?
C4 N2 C1 C8 1.3(4) . . . . ?
C4 N2 C3 C2 178.5(2) . . . . ?
C4 N2 C3 C5 -1.8(3) . . . . ?
C6 C2 C3 N2 -178.8(2) . . . . ?
C6 C2 C3 C5 1.6(4) . . . . ?
C7 N1 C1 N2 175.73(19) . . . . ?
C7 N1 C1 C8 -3.6(3) . . . . ?
C7 N1 C2 C3 -176.2(2) . . . . ?
C7 N1 C2 C6 2.5(3) . . . . ?
C8 C9 C10 C11 163.36(17) . . . . ?
C8 C9 C10 C27 45.0(2) . . . . ?
C8 C9 C10 C28 -79.2(2) . . . . ?
C9 N3 C12 C11 17.1(2) . . . . ?
C9 N3 C12 C25 -101.8(2) . . . . ?
C9 N3 C12 C26 136.56(17) . . . . ?
C9 N3 C13 C14 -112.4(2) . . . . ?
C9 N3 C13 C18 68.0(3) . . . . ?
C9 C10 C11 C12 -33.5(2) . . . . ?
C10 C11 C12 N3 11.6(2) . . . . ?
C10 C11 C12 C25 133.69(18) . . . . ?
C10 C11 C12 C26 -106.7(2) . . . . ?
C12 N3 C9 C8 -164.30(16) . . . . ?
C12 N3 C9 C10 -38.8(2) . . . . ?
C12 N3 C13 C14 95.5(2) . . . . ?
C12 N3 C13 C18 -84.1(2) . . . . ?
C13 N3 C9 C8 40.9(2) . . . . ?
C13 N3 C9 C10 166.46(17) . . . . ?
C13 N3 C12 C11 172.76(17) . . . . ?
C13 N3 C12 C25 53.8(2) . . . . ?
C13 N3 C12 C26 -67.8(2) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C14 C22 C23 -127.4(2) . . . . ?
C13 C14 C22 C24 110.4(2) . . . . ?
C13 C18 C19 C20 126.0(2) . . . . ?
C13 C18 C19 C21 -112.7(2) . . . . ?
C14 C13 C18 C17 -2.4(3) . . . . ?
C14 C13 C18 C19 175.66(19) . . . . ?
C14 C15 C16 C17 -1.8(3) . . . . ?
C15 C14 C22 C23 54.8(3) . . . . ?
C15 C14 C22 C24 -67.4(2) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C16 C17 C18 C19 -177.4(2) . . . . ?
C17 C18 C19 C20 -55.9(3) . . . . ?
C17 C18 C19 C21 65.4(2) . . . . ?
C18 C13 C14 C15 2.0(3) . . . . ?
C18 C13 C14 C22 -175.75(19) . . . . ?
C22 C14 C15 C16 178.0(2) . . . . ?
C27 C10 C11 C12 86.1(2) . . . . ?
C28 C10 C11 C12 -151.99(18) . . . . ?
O1 S1 C29 F1 -57.9(2) . . . . ?
O1 S1 C29 F2 63.0(2) . . . . ?
O1 S1 C29 F3 -178.1(2) . . . . ?
O2 S1 C29 F1 62.5(2) . . . . ?
O2 S1 C29 F2 -176.6(2) . . . . ?
O2 S1 C29 F3 -57.8(2) . . . . ?
O3 S1 C29 F1 -177.74(18) . . . . ?
O3 S1 C29 F2 -56.8(2) . . . . ?
O3 S1 C29 F3 62.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.524
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(8)
2 0.38(8)

####################################################################### 
# 
# 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_aj0742
_database_code_depnum_ccdc_archive 'CCDC 1951958'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-26
_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         'C F3 O3 S, C19 H34 N3'
_chemical_formula_sum            'C20 H34 F3 N3 O3 S'
_chemical_formula_weight         453.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S F '
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3281(5)
_cell_length_b                   23.9120(12)
_cell_length_c                   11.1067(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.055(6)
_cell_angle_gamma                90
_cell_volume                     2312.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6320
_cell_measurement_temperature    119.98(10)
_cell_measurement_theta_max      28.9140
_cell_measurement_theta_min      2.9290
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79525
_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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.892
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  77.00   0.50   38.00    --    7.10  77.00 150.00   52
  2  ω    -23.00  46.00   0.50   38.00    --    7.10  57.00   0.00  138
  3  ω     49.00  92.00   0.50   38.00    --    7.10  57.00   0.00   86
  4  ω    -33.00  53.00   0.50   38.00    --   -7.50  38.00-120.00  172
  5  ω    -32.00  35.00   0.50   38.00    --   -7.50 -82.00  30.00  134
;
_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      0.0533448000
_diffrn_orient_matrix_UB_12      -0.0069475000
_diffrn_orient_matrix_UB_13      -0.0297826000
_diffrn_orient_matrix_UB_21      0.0188036000
_diffrn_orient_matrix_UB_22      0.0286958000
_diffrn_orient_matrix_UB_23      -0.0009991000
_diffrn_orient_matrix_UB_31      0.0586794000
_diffrn_orient_matrix_UB_32      -0.0028857000
_diffrn_orient_matrix_UB_33      0.0615927000
_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                4263
_reflns_number_total             5363
_reflns_odcompleteness_completeness 99.57
_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         0.272
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.058
_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)+(0.0386P)²+0.7633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0945
_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:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C),
  C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 0.30509(4) 0.35676(2) -0.14066(3) 0.01919(10) Uani 1 1 d . . . . .
F2 F 0.02968(9) 0.31127(4) -0.19752(9) 0.0295(2) Uani 1 1 d . . . . .
F1 F 0.15257(12) 0.32267(5) 0.00438(9) 0.0438(3) Uani 1 1 d . . . . .
O2 O 0.38246(11) 0.39802(4) -0.04474(10) 0.0254(2) Uani 1 1 d . . . . .
F3 F 0.05187(11) 0.39349(4) -0.11599(11) 0.0420(3) Uani 1 1 d . . . . .
O3 O 0.25003(13) 0.37643(5) -0.27159(10) 0.0299(3) Uani 1 1 d . . . . .
O1 O 0.37536(12) 0.30239(5) -0.12102(12) 0.0326(3) Uani 1 1 d . . . . .
N1 N 0.67263(12) 0.34804(5) 0.16960(11) 0.0160(2) Uani 1 1 d . . . . .
N2 N 0.68837(12) 0.43728(5) 0.19977(11) 0.0170(2) Uani 1 1 d . . . . .
N3 N 0.64535(13) 0.39440(5) 0.46317(11) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.73654(15) 0.36987(6) 0.08442(13) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.64503(15) 0.38946(6) 0.23909(13) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.74680(15) 0.42597(6) 0.10328(13) 0.0184(3) Uani 1 1 d . . . . .
C13 C 0.81477(16) 0.38542(6) 0.52285(13) 0.0202(3) Uani 1 1 d . . . . .
H13 H 0.835320 0.378378 0.616327 0.024 Uiso 1 1 calc R . . . .
C8 C 0.56468(15) 0.38425(6) 0.33218(13) 0.0168(3) Uani 1 1 d . . . . .
C7 C 0.63826(18) 0.28877(6) 0.17724(15) 0.0238(3) Uani 1 1 d . . . . .
H7A H 0.564850 0.276300 0.093815 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.593766 0.283351 0.244021 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.733119 0.266933 0.198994 0.036 Uiso 1 1 calc GR . . . .
C20 C 0.12678(17) 0.34524(6) -0.11099(14) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.41298(16) 0.37504(6) 0.27644(14) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.372482 0.368158 0.186187 0.025 Uiso 1 1 calc R . . . .
C6 C 0.77612(17) 0.33360(7) -0.00766(15) 0.0253(3) Uani 1 1 d . . . . .
H6A H 0.853655 0.306175 0.040371 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.817061 0.356655 -0.060820 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.683775 0.314026 -0.063293 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.90574(17) 0.43788(7) 0.51963(16) 0.0294(4) Uani 1 1 d . . . . .
H14A H 0.897317 0.445487 0.430636 0.044 Uiso 1 1 calc GR . . . .
H14B H 1.013904 0.432279 0.573528 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.864554 0.469651 0.552641 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.55813(16) 0.38346(6) 0.55049(13) 0.0209(3) Uani 1 1 d . . . . .
C10 C 0.30336(16) 0.37494(7) 0.34780(14) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.80353(18) 0.47124(7) 0.03976(15) 0.0278(3) Uani 1 1 d . . . . .
H5A H 0.721565 0.498691 0.002133 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.834270 0.455154 -0.028451 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.892078 0.489677 0.103813 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.65951(18) 0.49314(6) 0.23901(15) 0.0249(3) Uani 1 1 d . . . . .
H4A H 0.583376 0.512198 0.165620 0.037 Uiso 1 1 calc GR . . . .
H4B H 0.755400 0.514615 0.268072 0.037 Uiso 1 1 calc GR . . . .
H4C H 0.620380 0.490124 0.309682 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.38891(16) 0.40048(7) 0.48110(14) 0.0228(3) Uani 1 1 d . . . . .
H11A H 0.331732 0.390618 0.537921 0.027 Uiso 1 1 calc R . . . .
H11B H 0.384975 0.441677 0.471729 0.027 Uiso 1 1 calc R . . . .
C17 C 0.61848(18) 0.42152(7) 0.66946(14) 0.0279(3) Uani 1 1 d . . . . .
H17A H 0.725662 0.412007 0.719373 0.042 Uiso 1 1 calc GR . . . .
H17B H 0.556146 0.416213 0.723235 0.042 Uiso 1 1 calc GR . . . .
H17C H 0.612163 0.460643 0.641733 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.57482(19) 0.32220(7) 0.59429(16) 0.0291(4) Uani 1 1 d . . . . .
H16A H 0.548336 0.297702 0.518675 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.505658 0.314639 0.641122 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.681116 0.315105 0.651078 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.87878(17) 0.33454(7) 0.47674(15) 0.0278(4) Uani 1 1 d . . . . .
H15A H 0.813862 0.301970 0.473898 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.983586 0.327146 0.536371 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.880089 0.341749 0.390286 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.16652(17) 0.41322(8) 0.27516(16) 0.0326(4) Uani 1 1 d . . . . .
H18A H 0.204484 0.450633 0.266287 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.097294 0.415702 0.323652 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.110816 0.397663 0.189383 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.23956(19) 0.31587(7) 0.35137(17) 0.0344(4) Uani 1 1 d . . . . .
H19A H 0.177714 0.304079 0.263495 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.175353 0.316223 0.404466 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.324992 0.289703 0.388419 0.052 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 1.4410(11) . ?
S1 O3 1.4363(11) . ?
S1 O1 1.4369(11) . ?
S1 C20 1.8289(15) . ?
F2 C20 1.3336(17) . ?
F1 C20 1.3303(17) . ?
F3 C20 1.3396(18) . ?
N1 C2 1.3886(17) . ?
N1 C1 1.3363(17) . ?
N1 C7 1.4624(18) . ?
N2 C1 1.3373(18) . ?
N2 C3 1.3922(17) . ?
N2 C4 1.4599(18) . ?
N3 C13 1.4934(18) . ?
N3 C8 1.3983(18) . ?
N3 C12 1.4959(18) . ?
C2 C3 1.356(2) . ?
C2 C6 1.485(2) . ?
C1 C8 1.4843(18) . ?
C3 C5 1.489(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.522(2) . ?
C13 C15 1.523(2) . ?
C8 C9 1.343(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.5021(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 C11 1.542(2) . ?
C12 C17 1.535(2) . ?
C12 C16 1.534(2) . ?
C10 C11 1.534(2) . ?
C10 C18 1.542(2) . ?
C10 C19 1.539(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
O2 S1 C20 102.49(7) . . ?
O3 S1 O2 115.23(7) . . ?
O3 S1 O1 115.32(7) . . ?
O3 S1 C20 102.37(7) . . ?
O1 S1 O2 115.29(6) . . ?
O1 S1 C20 103.36(7) . . ?
C2 N1 C7 124.10(12) . . ?
C1 N1 C2 109.50(11) . . ?
C1 N1 C7 126.38(12) . . ?
C1 N2 C3 109.47(11) . . ?
C1 N2 C4 125.10(11) . . ?
C3 N2 C4 124.93(12) . . ?
C13 N3 C12 114.99(11) . . ?
C8 N3 C13 121.66(11) . . ?
C8 N3 C12 115.43(11) . . ?
N1 C2 C6 121.56(13) . . ?
C3 C2 N1 106.88(12) . . ?
C3 C2 C6 131.53(13) . . ?
N1 C1 N2 107.54(11) . . ?
N1 C1 C8 126.18(12) . . ?
N2 C1 C8 125.94(12) . . ?
N2 C3 C5 121.84(13) . . ?
C2 C3 N2 106.60(12) . . ?
C2 C3 C5 131.56(13) . . ?
N3 C13 H13 105.2 . . ?
N3 C13 C14 112.39(12) . . ?
N3 C13 C15 116.49(12) . . ?
C14 C13 H13 105.2 . . ?
C14 C13 C15 111.18(13) . . ?
C15 C13 H13 105.2 . . ?
N3 C8 C1 119.51(11) . . ?
C9 C8 N3 126.30(13) . . ?
C9 C8 C1 113.87(12) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F2 C20 S1 112.84(10) . . ?
F2 C20 F3 106.60(12) . . ?
F1 C20 S1 111.92(10) . . ?
F1 C20 F2 106.73(12) . . ?
F1 C20 F3 107.49(13) . . ?
F3 C20 S1 110.95(10) . . ?
C8 C9 H9 117.9 . . ?
C8 C9 C10 124.13(13) . . ?
C10 C9 H9 117.9 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 . . ?
N3 C12 C11 109.11(11) . . ?
N3 C12 C17 109.73(12) . . ?
N3 C12 C16 110.85(12) . . ?
C17 C12 C11 105.47(12) . . ?
C16 C12 C11 112.31(13) . . ?
C16 C12 C17 109.22(12) . . ?
C9 C10 C11 106.97(12) . . ?
C9 C10 C18 108.39(12) . . ?
C9 C10 C19 110.97(13) . . ?
C11 C10 C18 108.33(13) . . ?
C11 C10 C19 114.36(13) . . ?
C19 C10 C18 107.65(13) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
C10 C11 C12 117.49(12) . . ?
C10 C11 H11A 107.9 . . ?
C10 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.557
####################################################################### 
# 
# 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_aj0662
_database_code_depnum_ccdc_archive 'CCDC 1951949'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_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         'C F3 O3 S, C20 H38 N3'
_chemical_formula_sum            'C21 H38 F3 N3 O3 S'
_chemical_formula_weight         469.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S F '
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4819(3)
_cell_length_b                   26.6123(7)
_cell_length_c                   11.1305(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.586(4)
_cell_angle_gamma                90
_cell_volume                     2431.44(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14096
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      28.7110
_cell_measurement_theta_min      2.9100
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86608
_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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32338
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.047
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  49.00   0.50    2.20    --    7.20 -38.00  90.00  262
  2  ω     50.00  97.00   0.50    2.20    --    7.20  77.00-180.00   94
  3  ω     50.00  97.00   0.50    2.20    --    7.20  77.00  30.00   94
  4  ω    -76.00  47.00   0.50    2.20    --    7.20 -77.00 -90.00  246
  5  ω    -63.00  36.00   0.50    2.20    --   -7.60 -82.00 -30.00  198
  6  ω    -38.00 -13.00   0.50    2.20    --   -7.60  57.00   0.00   50
;
_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      -0.0010172000
_diffrn_orient_matrix_UB_12      -0.0235478000
_diffrn_orient_matrix_UB_13      0.0296678000
_diffrn_orient_matrix_UB_21      0.0552078000
_diffrn_orient_matrix_UB_22      -0.0097534000
_diffrn_orient_matrix_UB_23      -0.0324974000
_diffrn_orient_matrix_UB_31      0.0664184000
_diffrn_orient_matrix_UB_32      0.0078140000
_diffrn_orient_matrix_UB_33      0.0489950000
_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                5003
_reflns_number_total             5795
_reflns_odcompleteness_completeness 99.75
_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         0.362
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.047
_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)+(0.0485P)²+0.8050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0968
_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:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C7(H7A,H7B)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C14(H14A,
 H14B,H14C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_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 0.81827(4) 0.45362(2) 0.72065(3) 0.01718(9) Uani 1 1 d . . . . .
F1 F 1.01144(10) 0.37445(3) 0.77230(8) 0.0347(2) Uani 1 1 d . . . . .
F3 F 0.77273(12) 0.36324(3) 0.80155(9) 0.0375(2) Uani 1 1 d . . . . .
F2 F 0.80507(12) 0.36464(3) 0.61580(8) 0.0366(2) Uani 1 1 d . . . . .
O1 O 0.92251(12) 0.47122(4) 0.64562(8) 0.0241(2) Uani 1 1 d . . . . .
O2 O 0.86625(12) 0.46862(4) 0.84913(8) 0.0277(2) Uani 1 1 d . . . . .
O3 O 0.64609(11) 0.45677(4) 0.66371(9) 0.0259(2) Uani 1 1 d . . . . .
N2 N 0.59469(12) 0.44073(4) 0.25393(9) 0.0154(2) Uani 1 1 d . . . . .
N1 N 0.37599(12) 0.42555(4) 0.11071(9) 0.0171(2) Uani 1 1 d . . . . .
N3 N 0.30539(12) 0.32672(4) 0.31346(9) 0.0169(2) Uani 1 1 d . . . . .
C1 C 0.49986(15) 0.43357(5) 0.05110(11) 0.0182(2) Uani 1 1 d . . . . .
C3 C 0.43652(15) 0.42909(4) 0.23405(11) 0.0158(2) Uani 1 1 d . . . . .
C5 C 0.36872(14) 0.36902(4) 0.39830(11) 0.0156(2) Uani 1 1 d . . . . .
H5 H 0.486558 0.363295 0.439143 0.019 Uiso 1 1 calc R . . . .
C2 C 0.63728(15) 0.44299(5) 0.14119(11) 0.0177(2) Uani 1 1 d . . . . .
C4 C 0.34737(15) 0.42107(4) 0.33168(11) 0.0177(2) Uani 1 1 d . . . . .
H4A H 0.229784 0.426174 0.293524 0.021 Uiso 1 1 calc R . . . .
H4B H 0.382129 0.447434 0.395633 0.021 Uiso 1 1 calc R . . . .
C13 C 0.42386(15) 0.29105(5) 0.28127(12) 0.0188(3) Uani 1 1 d . . . . .
C6 C 0.26876(15) 0.36839(5) 0.49833(11) 0.0192(3) Uani 1 1 d . . . . .
C17 C 0.70892(16) 0.44836(5) 0.37522(11) 0.0208(3) Uani 1 1 d . . . . .
H17A H 0.648548 0.458044 0.435974 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.786092 0.475033 0.368919 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.768571 0.417106 0.401937 0.031 Uiso 1 1 calc GR . . . .
C16 C 0.56005(16) 0.31971(5) 0.24264(13) 0.0229(3) Uani 1 1 d . . . . .
H16A H 0.512324 0.342041 0.172969 0.034 Uiso 1 1 calc GR . . . .
H16B H 0.633307 0.295726 0.217384 0.034 Uiso 1 1 calc GR . . . .
H16C H 0.621565 0.339674 0.312887 0.034 Uiso 1 1 calc GR . . . .
C7 C 0.10548(16) 0.34880(5) 0.42072(12) 0.0222(3) Uani 1 1 d . . . . .
H7A H 0.040231 0.376742 0.374571 0.027 Uiso 1 1 calc R . . . .
H7B H 0.043087 0.333183 0.475084 0.027 Uiso 1 1 calc R . . . .
C12 C 0.24771(17) 0.41921(5) 0.55709(12) 0.0229(3) Uani 1 1 d . . . . .
H12A H 0.355067 0.433582 0.595101 0.034 Uiso 1 1 calc GR . . . .
H12B H 0.187671 0.414481 0.620825 0.034 Uiso 1 1 calc GR . . . .
H12C H 0.186939 0.442069 0.492931 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.85368(16) 0.38579(5) 0.72824(12) 0.0232(3) Uani 1 1 d . . . . .
C19 C 0.47402(18) 0.42925(5) -0.08626(12) 0.0264(3) Uani 1 1 d . . . . .
H19A H 0.451755 0.394134 -0.111365 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.572086 0.440591 -0.109707 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.381260 0.450186 -0.127861 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.20572(16) 0.41563(5) 0.04702(13) 0.0254(3) Uani 1 1 d . . . . .
H20A H 0.182006 0.429742 -0.036951 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.134413 0.431230 0.093299 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.186737 0.379277 0.042072 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.14203(16) 0.30956(5) 0.32943(12) 0.0217(3) Uani 1 1 d . . . . .
C18 C 0.80729(16) 0.45357(5) 0.13424(13) 0.0245(3) Uani 1 1 d . . . . .
H18A H 0.843273 0.485696 0.175030 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.811013 0.455323 0.047050 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.879371 0.426652 0.176066 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.34006(17) 0.25996(5) 0.16720(13) 0.0254(3) Uani 1 1 d . . . . .
H15A H 0.254718 0.239139 0.187047 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.420524 0.238308 0.143260 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.291341 0.282551 0.098319 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.50942(18) 0.25591(5) 0.38795(13) 0.0271(3) Uani 1 1 d . . . . .
H14A H 0.565246 0.276073 0.459773 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.589095 0.235033 0.360742 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.428295 0.234305 0.411163 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.35077(18) 0.33276(5) 0.60422(12) 0.0271(3) Uani 1 1 d . . . . .
H11A H 0.379666 0.301291 0.569300 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.275422 0.325657 0.655917 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.449534 0.348592 0.655010 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.01226(16) 0.31284(6) 0.20571(14) 0.0294(3) Uani 1 1 d . . . . .
H9A H 0.017202 0.345991 0.168497 0.044 Uiso 1 1 calc GR . . . .
H9B H -0.095875 0.307860 0.220326 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.032523 0.286765 0.149248 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.13039(19) 0.25653(5) 0.38339(15) 0.0321(3) Uani 1 1 d . . . . .
H10A H 0.156896 0.231228 0.327551 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.019448 0.250873 0.391678 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.207458 0.253874 0.465122 0.048 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 1.4388(9) . ?
S1 O2 1.4412(10) . ?
S1 O3 1.4406(10) . ?
S1 C21 1.8284(14) . ?
F1 C21 1.3385(16) . ?
F3 C21 1.3340(15) . ?
F2 C21 1.3391(16) . ?
N2 C3 1.3399(16) . ?
N2 C2 1.3918(15) . ?
N2 C17 1.4641(16) . ?
N1 C1 1.3931(16) . ?
N1 C3 1.3424(16) . ?
N1 C20 1.4637(16) . ?
N3 C5 1.4807(15) . ?
N3 C13 1.4901(15) . ?
N3 C8 1.5113(16) . ?
C1 C2 1.3559(18) . ?
C1 C19 1.4933(17) . ?
C3 C4 1.4873(16) . ?
C5 H5 1.0000 . ?
C5 C4 1.5600(16) . ?
C5 C6 1.5602(16) . ?
C2 C18 1.4902(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C13 C16 1.5334(17) . ?
C13 C15 1.5320(18) . ?
C13 C14 1.5416(18) . ?
C6 C7 1.5276(18) . ?
C6 C12 1.5322(17) . ?
C6 C11 1.5360(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5420(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 C9 1.534(2) . ?
C8 C10 1.5466(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O1 S1 O2 115.13(6) . . ?
O1 S1 O3 115.39(6) . . ?
O1 S1 C21 103.33(6) . . ?
O2 S1 C21 103.03(6) . . ?
O3 S1 O2 114.96(6) . . ?
O3 S1 C21 102.38(6) . . ?
C3 N2 C2 109.73(10) . . ?
C3 N2 C17 125.94(10) . . ?
C2 N2 C17 124.30(10) . . ?
C1 N1 C20 124.57(10) . . ?
C3 N1 C1 109.65(10) . . ?
C3 N1 C20 125.77(11) . . ?
C5 N3 C13 118.65(9) . . ?
C5 N3 C8 110.54(9) . . ?
C13 N3 C8 121.97(10) . . ?
N1 C1 C19 122.82(11) . . ?
C2 C1 N1 106.68(10) . . ?
C2 C1 C19 130.44(12) . . ?
N2 C3 N1 107.12(10) . . ?
N2 C3 C4 125.78(11) . . ?
N1 C3 C4 127.10(11) . . ?
N3 C5 H5 109.5 . . ?
N3 C5 C4 113.08(10) . . ?
N3 C5 C6 105.77(9) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 C6 109.26(9) . . ?
C6 C5 H5 109.5 . . ?
N2 C2 C18 121.95(11) . . ?
C1 C2 N2 106.79(11) . . ?
C1 C2 C18 131.26(11) . . ?
C3 C4 C5 117.08(10) . . ?
C3 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
N3 C13 C16 110.60(10) . . ?
N3 C13 C15 110.06(10) . . ?
N3 C13 C14 114.60(10) . . ?
C16 C13 C14 106.02(11) . . ?
C15 C13 C16 105.14(10) . . ?
C15 C13 C14 109.94(11) . . ?
C7 C6 C5 100.28(10) . . ?
C7 C6 C12 110.87(11) . . ?
C7 C6 C11 113.21(11) . . ?
C12 C6 C5 115.96(10) . . ?
C12 C6 C11 107.23(11) . . ?
C11 C6 C5 109.38(10) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
C6 C7 C8 107.44(10) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F1 C21 S1 112.15(9) . . ?
F1 C21 F2 106.96(11) . . ?
F3 C21 S1 111.63(9) . . ?
F3 C21 F1 107.18(11) . . ?
F3 C21 F2 107.33(11) . . ?
F2 C21 S1 111.31(9) . . ?
C1 C19 H19A 109.5 . . ?
C1 C19 H19B 109.5 . . ?
C1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C8 C7 102.43(9) . . ?
N3 C8 C9 110.44(10) . . ?
N3 C8 C10 118.13(11) . . ?
C7 C8 C10 108.60(11) . . ?
C9 C8 C7 109.58(11) . . ?
C9 C8 C10 107.40(11) . . ?
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 . . ?
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 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.827
####################################################################### 
# 
# 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_aj0723
_database_code_depnum_ccdc_archive 'CCDC 1951957'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-09
_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         '2(C F3 O3 S), C28 H45 N3'
_chemical_formula_sum            'C30 H45 F6 N3 O6 S2'
_chemical_formula_weight         721.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S O F'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4405(6)
_cell_length_b                   19.9990(8)
_cell_length_c                   16.0796(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.195(5)
_cell_angle_gamma                90
_cell_volume                     3514.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10051
_cell_measurement_temperature    120.03(10)
_cell_measurement_theta_max      28.6610
_cell_measurement_theta_min      2.8370
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51235
_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            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.017
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  12.00   0.50   48.00    --    7.20  38.00-120.00   88
  2  ω    -61.00  41.00   0.50   48.00    --    7.20 -77.00-120.00  204
  3  ω      4.00  30.00   0.50   48.00    --   -7.60 -82.00  90.00   52
  4  ω    -61.00   4.00   0.50   48.00    --   -7.60 -82.00 -30.00  130
  5  ω    -60.00  -5.00   0.50   48.00    --   -7.60 -82.00  90.00  110
;
_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      -0.0278654000
_diffrn_orient_matrix_UB_12      -0.0043721000
_diffrn_orient_matrix_UB_13      0.0336261000
_diffrn_orient_matrix_UB_21      -0.0227475000
_diffrn_orient_matrix_UB_22      0.0331699000
_diffrn_orient_matrix_UB_23      -0.0064821000
_diffrn_orient_matrix_UB_31      -0.0540813000
_diffrn_orient_matrix_UB_32      -0.0117257000
_diffrn_orient_matrix_UB_33      -0.0309259000
_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                6350
_reflns_number_total             8163
_reflns_odcompleteness_completeness 99.50
_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         0.369
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+1.3676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1153
_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. Restrained distances
 S2-O5 \\sim S2A-O5A
 with sigma of 0.02
 S2-O4 \\sim S2A-O4A
 with sigma of 0.02
 S2-O6 \\sim S2A-O6A
 with sigma of 0.02
 S2-C30 \\sim S2A-C30
 with sigma of 0.02
 O5-O4 \\sim O5A-O4A
 with sigma of 0.04
 O5-O6 \\sim O5A-O6A
 with sigma of 0.04
 O5-C30 \\sim O5A-C30
 with sigma of 0.04
 O4-O6 \\sim O4A-O6A
 with sigma of 0.04
 O4-C30 \\sim O4A-C30
 with sigma of 0.04
 O6-C30 \\sim O6A-C30
 with sigma of 0.04
 F4-C30 \\sim F4A-C30
 with sigma of 0.02
 F5-C30 \\sim F5A-C30
 with sigma of 0.02
 F6-C30 \\sim F6A-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F6) = Uanis(F6A)
4. Rigid body (RIGU) restrains
 S2, O5, O4, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6A, O5A, O4A, S2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4A, F6A, F5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O6A)=Sof(O5A)=Sof(O4A)=Sof(S2A)=1-FVAR(1)
 Sof(S2)=Sof(O5)=Sof(O4)=Sof(O6)=FVAR(1)
 Sof(F4A)=Sof(F6A)=Sof(F5A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C26(H26), C23(H23)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21)
6.d X=CH2 refined with riding coordinates:
 C13(H13A,H13B)
6.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C27(H27A,H27B,H27C), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C24(H24A,
 H24B,H24C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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 0.75668(4) 0.40762(2) 1.05714(3) 0.02401(11) Uani 1 1 d . . . . .
S2 S 0.28007(5) 0.13034(4) 1.01908(4) 0.0302(2) Uani 0.846(3) 1 d D U P A 1
F1 F 0.79920(11) 0.39013(6) 0.90633(7) 0.0443(3) Uani 1 1 d . . . . .
F3 F 0.96110(10) 0.40302(7) 1.01360(8) 0.0452(3) Uani 1 1 d . . . . .
F2 F 0.84620(12) 0.48728(6) 0.96199(9) 0.0513(3) Uani 1 1 d . . . . .
O2 O 0.77273(11) 0.33713(6) 1.07535(8) 0.0319(3) Uani 1 1 d . . . . .
O1 O 0.63416(10) 0.42644(6) 1.00639(8) 0.0280(3) Uani 1 1 d . . . . .
O3 O 0.81359(12) 0.45112(6) 1.12897(8) 0.0345(3) Uani 1 1 d . . . . .
N3 N 0.38260(11) 0.32714(6) 0.86405(8) 0.0161(3) Uani 1 1 d . . . . .
F4 F 0.0877(2) 0.08675(19) 0.90008(17) 0.0514(7) Uani 0.870(3) 1 d D U P A 1
N1 N 0.54848(13) 0.18590(7) 0.69509(9) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.49148(13) 0.11828(7) 0.77969(9) 0.0248(3) Uani 1 1 d . . . . .
O5 O 0.2954(4) 0.1567(3) 1.10520(19) 0.0560(12) Uani 0.846(3) 1 d D U P A 1
O4 O 0.34422(16) 0.06893(9) 1.01537(12) 0.0469(5) Uani 0.846(3) 1 d D U P A 1
C17 C 0.30468(14) 0.36061(7) 0.78579(9) 0.0171(3) Uani 1 1 d . . . . .
C18 C 0.35388(14) 0.41159(8) 0.74684(10) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.47515(14) 0.17966(8) 0.74563(10) 0.0199(3) Uani 1 1 d . . . . .
C9 C 0.45366(13) 0.26509(8) 0.85383(10) 0.0182(3) Uani 1 1 d . . . . .
H9 H 0.448722 0.232994 0.898721 0.022 Uiso 1 1 calc R . . . .
F5 F 0.04779(14) 0.15398(14) 0.99003(14) 0.0818(8) Uani 0.870(3) 1 d D U P A 1
C14 C 0.38850(14) 0.34978(8) 0.94102(10) 0.0185(3) Uani 1 1 d . . . . .
C15 C 0.32906(16) 0.41350(8) 0.95214(11) 0.0243(4) Uani 1 1 d . . . . .
H15A H 0.390612 0.446389 0.976948 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.279362 0.406619 0.990163 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.278640 0.428825 0.896512 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.48174(15) 0.43994(8) 0.78521(11) 0.0227(3) Uani 1 1 d . . . . .
H26 H 0.522853 0.413937 0.837308 0.027 Uiso 1 1 calc R . . . .
O6 O 0.2883(2) 0.17892(9) 0.95514(14) 0.0505(5) Uani 0.846(3) 1 d D U P A 1
F6 F 0.1012(2) 0.05313(12) 1.02857(13) 0.0798(7) Uani 0.870(3) 1 d D U P A 1
C16 C 0.45357(15) 0.31326(8) 1.02218(10) 0.0235(3) Uani 1 1 d . . . . .
H16A H 0.407660 0.274159 1.027551 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.461738 0.341867 1.071521 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.533274 0.300201 1.019817 0.035 Uiso 1 1 calc GR . . . .
C8 C 0.39528(14) 0.23239(8) 0.76431(11) 0.0238(3) Uani 1 1 d . . . . .
H8A H 0.317130 0.212948 0.763134 0.029 Uiso 1 1 calc R . . . .
H8B H 0.380368 0.266383 0.719357 0.029 Uiso 1 1 calc R . . . .
C22 C 0.18242(14) 0.33954(8) 0.75515(10) 0.0200(3) Uani 1 1 d . . . . .
C19 C 0.27645(16) 0.43956(8) 0.67081(11) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.306460 0.472635 0.641944 0.030 Uiso 1 1 calc R . . . .
C27 C 0.47550(17) 0.51294(9) 0.81269(12) 0.0304(4) Uani 1 1 d . . . . .
H27A H 0.441123 0.539954 0.761987 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.556404 0.528555 0.842489 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.425053 0.516036 0.850807 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.12601(14) 0.28870(8) 0.80209(11) 0.0244(4) Uani 1 1 d . . . . .
H23 H 0.192249 0.267480 0.847496 0.029 Uiso 1 1 calc R . . . .
C10 C 0.58940(14) 0.28378(8) 0.87034(11) 0.0212(3) Uani 1 1 d . . . . .
H10A H 0.598961 0.302985 0.817338 0.025 Uiso 1 1 calc R . . . .
H10B H 0.610195 0.318222 0.914769 0.025 Uiso 1 1 calc R . . . .
C20 C 0.15599(16) 0.41909(8) 0.63751(11) 0.0277(4) Uani 1 1 d . . . . .
H20 H 0.106185 0.438240 0.586634 0.033 Uiso 1 1 calc R . . . .
C29 C 0.84498(16) 0.42262(9) 0.98121(12) 0.0304(4) Uani 1 1 d . . . . .
C21 C 0.10966(15) 0.37024(8) 0.67977(11) 0.0257(4) Uani 1 1 d . . . . .
H21 H 0.028135 0.357581 0.657425 0.031 Uiso 1 1 calc R . . . .
C11 C 0.68029(15) 0.22704(9) 0.89856(12) 0.0283(4) Uani 1 1 d . . . . .
C3 C 0.57808(16) 0.08469(9) 0.75126(13) 0.0327(4) Uani 1 1 d . . . . .
C2 C 0.61559(16) 0.12736(10) 0.69970(13) 0.0339(4) Uani 1 1 d . . . . .
C25 C 0.05497(16) 0.23373(9) 0.74129(12) 0.0312(4) Uani 1 1 d . . . . .
H25A H -0.015920 0.252815 0.700308 0.047 Uiso 1 1 calc GR . . . .
H25B H 0.029871 0.200063 0.774992 0.047 Uiso 1 1 calc GR . . . .
H25C H 0.106518 0.213934 0.710530 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.55796(17) 0.43465(10) 0.72156(13) 0.0329(4) Uani 1 1 d . . . . .
H28A H 0.558705 0.389089 0.702928 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.640204 0.448956 0.749943 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.522731 0.462594 0.671922 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.4201(2) 0.08779(10) 0.83156(14) 0.0411(5) Uani 1 1 d . . . . .
H4A H 0.376616 0.121985 0.852148 0.062 Uiso 1 1 calc GR . . . .
H4B H 0.474001 0.064766 0.880323 0.062 Uiso 1 1 calc GR . . . .
H4C H 0.362692 0.056612 0.796260 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.12292(19) 0.10523(11) 0.98285(13) 0.0400(5) Uani 1 1 d D . . . .
C12 C 0.67711(19) 0.18677(10) 0.97497(13) 0.0409(5) Uani 1 1 d . . . . .
H12A H 0.692550 0.215158 1.025197 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.738675 0.152600 0.985217 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.598024 0.166395 0.964098 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.04088(18) 0.32398(11) 0.84614(14) 0.0386(5) Uani 1 1 d . . . . .
H24A H 0.084669 0.359321 0.882680 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.012713 0.292359 0.880848 0.058 Uiso 1 1 calc GR . . . .
H24C H -0.027979 0.342330 0.802451 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.76744(17) 0.21858(10) 0.85963(15) 0.0415(5) Uani 1 1 d . . . . .
H13A H 0.828230 0.186697 0.880499 0.050 Uiso 1 1 calc R . . . .
H13B H 0.767339 0.244580 0.811658 0.050 Uiso 1 1 calc R . . . .
C7 C 0.5532(2) 0.24219(10) 0.63824(13) 0.0429(5) Uani 1 1 d . . . . .
H7A H 0.491331 0.274182 0.639793 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.539118 0.226397 0.579716 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.632268 0.262961 0.657863 0.064 Uiso 1 1 calc GR . . . .
C5 C 0.6110(2) 0.01363(11) 0.77580(19) 0.0609(7) Uani 1 1 d . . . . .
H5A H 0.639464 0.009783 0.838066 0.091 Uiso 1 1 calc GR . . . .
H5B H 0.674399 -0.000412 0.751710 0.091 Uiso 1 1 calc GR . . . .
H5C H 0.540223 -0.014165 0.753411 0.091 Uiso 1 1 calc GR . . . .
C6 C 0.7114(2) 0.12053(14) 0.65426(18) 0.0593(7) Uani 1 1 d . . . . .
H6A H 0.675503 0.128398 0.593100 0.089 Uiso 1 1 calc GR . . . .
H6B H 0.745046 0.076219 0.663037 0.089 Uiso 1 1 calc GR . . . .
H6C H 0.775164 0.152587 0.677399 0.089 Uiso 1 1 calc GR . . . .
O6A O 0.1967(10) 0.2269(5) 0.9976(7) 0.058(3) Uani 0.154(3) 1 d D U P A 2
O5A O 0.280(2) 0.1521(16) 1.1218(10) 0.047(5) Uani 0.154(3) 1 d D U P A 2
O4A O 0.3526(10) 0.1521(7) 0.9923(8) 0.060(3) Uani 0.154(3) 1 d D U P A 2
S2A S 0.2542(4) 0.1677(3) 1.0310(3) 0.0457(13) Uani 0.154(3) 1 d D U P A 2
F4A F 0.108(3) 0.1047(17) 0.8969(11) 0.120(13) Uani 0.130(3) 1 d D U P A 2
F6A F 0.1825(12) 0.0435(6) 1.0074(8) 0.0798(7) Uani 0.130(3) 1 d D U P A 2
F5A F 0.0470(12) 0.1051(8) 1.0181(9) 0.066(4) Uani 0.130(3) 1 d D U P A 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
S1 O2 1.4405(13) . ?
S1 O1 1.4479(12) . ?
S1 O3 1.4387(13) . ?
S1 C29 1.8250(19) . ?
S2 O5 1.443(4) . ?
S2 O4 1.441(2) . ?
S2 O6 1.438(2) . ?
S2 C30 1.790(2) . ?
F1 C29 1.332(2) . ?
F3 C29 1.334(2) . ?
F2 C29 1.331(2) . ?
N3 C17 1.4706(19) . ?
N3 C9 1.5188(19) . ?
N3 C14 1.301(2) . ?
F4 C30 1.324(3) . ?
N1 C1 1.335(2) . ?
N1 C2 1.390(2) . ?
N1 C7 1.461(2) . ?
N2 C1 1.335(2) . ?
N2 C3 1.382(2) . ?
N2 C4 1.462(2) . ?
C17 C18 1.399(2) . ?
C17 C22 1.403(2) . ?
C18 C26 1.519(2) . ?
C18 C19 1.397(2) . ?
C1 C8 1.483(2) . ?
C9 H9 0.9800 . ?
C9 C8 1.542(2) . ?
C9 C10 1.542(2) . ?
F5 C30 1.327(3) . ?
C14 C15 1.480(2) . ?
C14 C16 1.489(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.533(2) . ?
C26 C28 1.532(2) . ?
F6 C30 1.340(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C22 C23 1.519(2) . ?
C22 C21 1.394(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C25 1.535(2) . ?
C23 C24 1.535(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.515(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9300 . ?
C11 C12 1.478(3) . ?
C11 C13 1.335(3) . ?
C3 C2 1.345(3) . ?
C3 C5 1.493(3) . ?
C2 C6 1.492(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C30 S2A 1.932(5) . ?
C30 F4A 1.341(16) . ?
C30 F6A 1.409(13) . ?
C30 F5A 1.169(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13A 0.9300 . ?
C13 H13B 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O6A S2A 1.384(11) . ?
O5A S2A 1.435(14) . ?
O4A S2A 1.472(10) . ?

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 O1 114.39(7) . . ?
O2 S1 C29 103.55(8) . . ?
O1 S1 C29 102.44(8) . . ?
O3 S1 O2 115.36(8) . . ?
O3 S1 O1 115.36(8) . . ?
O3 S1 C29 103.25(8) . . ?
O5 S2 C30 103.9(2) . . ?
O4 S2 O5 115.6(2) . . ?
O4 S2 C30 102.83(11) . . ?
O6 S2 O5 115.1(3) . . ?
O6 S2 O4 113.85(13) . . ?
O6 S2 C30 103.24(12) . . ?
C17 N3 C9 119.19(11) . . ?
C14 N3 C17 120.24(13) . . ?
C14 N3 C9 120.55(13) . . ?
C1 N1 C2 108.99(15) . . ?
C1 N1 C7 126.79(16) . . ?
C2 N1 C7 124.08(16) . . ?
C1 N2 C3 109.78(15) . . ?
C1 N2 C4 125.70(15) . . ?
C3 N2 C4 124.21(16) . . ?
C18 C17 N3 119.50(13) . . ?
C18 C17 C22 123.56(14) . . ?
C22 C17 N3 116.93(13) . . ?
C17 C18 C26 123.83(14) . . ?
C19 C18 C17 116.66(15) . . ?
C19 C18 C26 119.42(14) . . ?
N1 C1 C8 126.33(15) . . ?
N2 C1 N1 107.38(14) . . ?
N2 C1 C8 126.21(15) . . ?
N3 C9 H9 107.8 . . ?
N3 C9 C8 110.46(12) . . ?
N3 C9 C10 109.11(12) . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C10 113.56(13) . . ?
C10 C9 H9 107.8 . . ?
N3 C14 C15 121.21(14) . . ?
N3 C14 C16 122.36(14) . . ?
C15 C14 C16 116.43(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C26 H26 108.1 . . ?
C18 C26 C27 110.55(14) . . ?
C18 C26 C28 111.89(14) . . ?
C27 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C28 C26 C27 110.03(14) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C8 C9 111.59(13) . . ?
C1 C8 H8A 109.3 . . ?
C1 C8 H8B 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C17 C22 C23 123.52(14) . . ?
C21 C22 C17 116.75(15) . . ?
C21 C22 C23 119.65(14) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.40(16) . . ?
C20 C19 H19 119.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23 108.2 . . ?
C22 C23 C25 112.68(14) . . ?
C22 C23 C24 110.02(14) . . ?
C25 C23 H23 108.2 . . ?
C25 C23 C24 109.54(14) . . ?
C24 C23 H23 108.2 . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 115.91(14) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.09(15) . . ?
C21 C20 H20 120.0 . . ?
F1 C29 S1 112.16(12) . . ?
F1 C29 F3 106.85(15) . . ?
F3 C29 S1 112.00(13) . . ?
F2 C29 S1 111.15(13) . . ?
F2 C29 F1 107.02(15) . . ?
F2 C29 F3 107.37(15) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.45(15) . . ?
C20 C21 H21 119.3 . . ?
C12 C11 C10 118.27(16) . . ?
C13 C11 C10 119.72(18) . . ?
C13 C11 C12 121.72(17) . . ?
N2 C3 C5 121.6(2) . . ?
C2 C3 N2 106.62(15) . . ?
C2 C3 C5 131.7(2) . . ?
N1 C2 C6 121.7(2) . . ?
C3 C2 N1 107.18(15) . . ?
C3 C2 C6 131.1(2) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F4 C30 S2 112.54(18) . . ?
F4 C30 F5 106.3(2) . . ?
F4 C30 F6 106.5(2) . . ?
F5 C30 S2 112.30(16) . . ?
F5 C30 F6 107.1(2) . . ?
F6 C30 S2 111.78(17) . . ?
F4A C30 S2A 105.4(15) . . ?
F4A C30 F6A 100.7(17) . . ?
F6A C30 S2A 101.6(6) . . ?
F5A C30 S2A 114.1(6) . . ?
F5A C30 F4A 127.7(18) . . ?
F5A C30 F6A 103.3(10) . . ?
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 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C13 H13A 120.0 . . ?
C11 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O6A S2A C30 100.0(5) . . ?
O6A S2A O5A 120.7(13) . . ?
O6A S2A O4A 110.7(8) . . ?
O5A S2A C30 99.6(13) . . ?
O5A S2A O4A 115.6(12) . . ?
O4A S2A C30 107.1(6) . . ?

_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 0.156 0.929 0.094 9.6 0.1 ?
2 0.344 0.429 0.406 9.6 0.1 ?
3 0.656 0.571 0.594 9.6 0.1 ?
4 0.844 0.071 0.906 9.6 0.1 ?

_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 1.420
_oxdiff_exptl_absorpt_empirical_full_min 0.446
####################################################################### 
# 
# 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_AJ0705
_database_code_depnum_ccdc_archive 'CCDC 1951954'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C28 H45 N3'
_chemical_formula_sum            'C28 H45 N3'
_chemical_formula_weight         423.69
_chemical_oxdiff_formula         'C H N '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.4090(3)
_cell_length_b                   10.8582(4)
_cell_length_c                   13.6751(5)
_cell_angle_alpha                73.417(3)
_cell_angle_beta                 88.835(3)
_cell_angle_gamma                73.820(3)
_cell_volume                     1283.31(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11401
_cell_measurement_temperature    119.96(10)
_cell_measurement_theta_max      28.9570
_cell_measurement_theta_min      2.6580
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68808
_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_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.0964
_exptl_crystal_description       block
_exptl_crystal_F_000             468.1519
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22678
_diffrn_reflns_theta_full        24.9986
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.96(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_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 -16.00   0.50   10.00    --    7.10 -63.00  44.00   52
  2  ω     -3.00  22.00   0.50   10.00    --   -7.50  63.00-178.00   50
  3  ω    -36.00 -11.00   0.50   10.00    --   -7.50 -63.00  44.00   50
  4  ω    -73.00 -47.00   0.50   10.00    --   -7.50 -63.00  44.00   52
  5  ω     50.00  94.00   0.50   10.00    --    7.10  77.00  90.00   88
  6  ω    -34.00  96.00   0.50   10.00    --    7.10  38.00  30.00  260
  7  ω     50.00  96.00   0.50   10.00    --    7.10  77.00-120.00   92
  8  ω     30.00  56.00   0.50   10.00    --    7.10  63.00-178.00   52
  9  ω     51.00  94.00   0.50   10.00    --    7.10  77.00  30.00   86
 10  ω     67.00  93.00   0.50   10.00    --    7.10  77.00 -60.00   52
 11  ω    -61.00  35.00   0.50   10.00    --   -7.50 -82.00 150.00  192
 12  ω    -82.00 -34.00   0.50   10.00    --   -7.50 -57.00  60.00   96
 13  ω     -1.00  35.00   0.50   10.00    --   -7.50 -82.00-120.00   72
 14  ω    -48.00 -23.00   0.50   10.00    --   -7.50 -82.00-120.00   50
;
_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      -0.0421788000
_diffrn_orient_matrix_UB_12      -0.0463994000
_diffrn_orient_matrix_UB_13      0.0153770000
_diffrn_orient_matrix_UB_21      0.0332152000
_diffrn_orient_matrix_UB_22      -0.0325061000
_diffrn_orient_matrix_UB_23      -0.0364365000
_diffrn_orient_matrix_UB_31      0.0574856000
_diffrn_orient_matrix_UB_32      -0.0429653000
_diffrn_orient_matrix_UB_33      0.0371074000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4018
_reflns_number_total             4504
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.2770
_refine_diff_density_min         -0.2136
_refine_diff_density_rms         0.0380
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.9019
_refine_ls_goodness_of_fit_ref   1.0320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.0320
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.4817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0974
_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:
 C5(H5), C20(H20), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C11(H11), C4(H4)
2.d Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C18(H18a,H18b,H18c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C22(H22a,H22b,H22c), C19(H19a,H19b,H19c), C28(H28a,H28b,H28c), C21(H21a,
 H21b,H21c), C17(H17a,H17b,H17c), C26(H26a,H26b,H26c), C16(H16a,H16b,H16c),
 C27(H27a,H27b,H27c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
N3 N 0.86875(10) 0.70224(9) 0.18358(7) 0.0153(2) Uani 1.000000 .
N1 N 0.62158(11) 0.68918(10) 0.49413(8) 0.0229(2) Uani 1.000000 .
N2 N 0.53114(11) 0.88500(10) 0.38004(8) 0.0228(2) Uani 1.000000 .
C9 C 0.79964(13) 0.60366(11) 0.17375(8) 0.0164(2) Uani 1.000000 .
C5 C 0.81252(13) 0.79709(11) 0.24456(9) 0.0168(3) Uani 1.000000 .
C4 C 0.76875(13) 0.72885(11) 0.34651(9) 0.0183(3) Uani 1.000000 .
C10 C 0.88283(13) 0.46678(12) 0.20832(9) 0.0187(3) Uani 1.000000 .
C3 C 0.64913(13) 0.76884(12) 0.39994(9) 0.0183(3) Uani 1.000000 .
C6 C 0.94562(13) 0.85728(11) 0.24223(9) 0.0186(3) Uani 1.000000 .
C14 C 0.65523(13) 0.63669(12) 0.12764(9) 0.0193(3) Uani 1.000000 .
C8 C 0.95018(13) 0.76190(12) 0.09667(9) 0.0194(3) Uani 1.000000 .
C11 C 0.82643(14) 0.37044(12) 0.18767(9) 0.0231(3) Uani 1.000000 .
C13 C 0.60264(14) 0.53545(13) 0.11143(9) 0.0234(3) Uani 1.000000 .
C20 C 1.02604(13) 0.41703(12) 0.27565(10) 0.0220(3) Uani 1.000000 .
C7 C 0.98326(13) 0.87614(12) 0.13026(9) 0.0198(3) Uani 1.000000 .
C23 C 1.07520(14) 0.76198(12) 0.31613(10) 0.0228(3) Uani 1.000000 .
C15 C 0.54898(14) 0.77728(12) 0.09905(10) 0.0234(3) Uani 1.000000 .
C12 C 0.68844(15) 0.40396(13) 0.13878(9) 0.0249(3) Uani 1.000000 .
C1 C 0.48362(14) 0.75254(14) 0.52580(10) 0.0256(3) Uani 1.000000 .
C2 C 0.43000(14) 0.87198(14) 0.45738(10) 0.0256(3) Uani 1.000000 .
C18 C 0.85974(15) 0.81853(14) -0.00655(9) 0.0270(3) Uani 1.000000 .
C24 C 0.90219(15) 0.99105(12) 0.26669(10) 0.0261(3) Uani 1.000000 .
C25 C 0.69625(15) 0.54813(13) 0.53140(10) 0.0281(3) Uani 1.000000 .
C22 C 0.99895(15) 0.33848(13) 0.38367(10) 0.0281(3) Uani 1.000000 .
C19 C 1.09239(14) 0.65945(13) 0.08348(10) 0.0271(3) Uani 1.000000 .
C28 C 0.51680(15) 1.00739(13) 0.29870(11) 0.0300(3) Uani 1.000000 .
C21 C 1.15611(15) 0.32895(13) 0.23460(11) 0.0311(3) Uani 1.000000 .
C17 C 0.47946(16) 0.82317(14) -0.01063(11) 0.0322(3) Uani 1.000000 .
C26 C 0.42574(16) 0.69013(16) 0.62398(11) 0.0341(3) Uani 1.000000 .
C16 C 0.42723(14) 0.78472(15) 0.17490(11) 0.0315(3) Uani 1.000000 .
C27 C 0.29169(15) 0.98144(16) 0.45491(12) 0.0357(3) Uani 1.000000 .
H13 H 0.50758(14) 0.55731(13) 0.08150(9) 0.0281(3) Uiso 1.000000 R
H12 H 0.65361(15) 0.33842(13) 0.12440(9) 0.0299(3) Uiso 1.000000 R
H11 H 0.88333(14) 0.28126(12) 0.20737(9) 0.0278(3) Uiso 1.000000 R
H5 H 0.72595(13) 0.86790(11) 0.20706(9) 0.0202(3) Uiso 1.000000 R
H4 H 0.83351(13) 0.64531(11) 0.37911(9) 0.0219(3) Uiso 1.000000 R
H20 H 1.05427(13) 0.49544(12) 0.28070(10) 0.0265(3) Uiso 1.000000 R
H7a H 0.92362(13) 0.96250(12) 0.08778(9) 0.0237(3) Uiso 1.000000 R
H7b H 1.08704(13) 0.87255(12) 0.12345(9) 0.0237(3) Uiso 1.000000 R
H23a H 1.0457(3) 0.7496(7) 0.38507(10) 0.0342(4) Uiso 1.000000 GR
H23b H 1.1039(6) 0.6771(3) 0.3020(4) 0.0342(4) Uiso 1.000000 GR
H23c H 1.1575(3) 0.7993(4) 0.3079(5) 0.0342(4) Uiso 1.000000 GR
H15 H 0.60484(14) 0.83917(12) 0.10451(10) 0.0280(3) Uiso 1.000000 R
H18a H 0.8313(9) 0.7481(2) -0.0230(3) 0.0405(5) Uiso 1.000000 GR
H18b H 0.7725(5) 0.8878(6) -0.0024(2) 0.0405(5) Uiso 1.000000 GR
H18c H 0.9188(4) 0.8551(8) -0.05877(15) 0.0405(5) Uiso 1.000000 GR
H24a H 0.8231(7) 1.0534(3) 0.2192(4) 0.0391(4) Uiso 1.000000 GR
H24b H 0.8699(10) 0.9780(2) 0.3350(3) 0.0391(4) Uiso 1.000000 GR
H24c H 0.9862(3) 1.0258(5) 0.2612(7) 0.0391(4) Uiso 1.000000 GR
H25a H 0.6812(9) 0.5049(2) 0.4819(3) 0.0422(5) Uiso 1.000000 GR
H25b H 0.8004(2) 0.53526(13) 0.5426(7) 0.0422(5) Uiso 1.000000 GR
H25c H 0.6569(7) 0.5101(2) 0.5945(4) 0.0422(5) Uiso 1.000000 GR
H22a H 0.9213(7) 0.3950(3) 0.4112(3) 0.0421(5) Uiso 1.000000 GR
H22b H 0.9703(10) 0.2614(5) 0.38049(14) 0.0421(5) Uiso 1.000000 GR
H22c H 1.0883(3) 0.3100(8) 0.4268(2) 0.0421(5) Uiso 1.000000 GR
H19a H 1.1525(5) 0.6227(7) 0.1466(2) 0.0406(5) Uiso 1.000000 GR
H19b H 1.06769(15) 0.5887(5) 0.0649(7) 0.0406(5) Uiso 1.000000 GR
H19c H 1.1463(5) 0.7025(2) 0.0307(5) 0.0406(5) Uiso 1.000000 GR
H28a H 0.6100(3) 1.0280(5) 0.2930(5) 0.0450(5) Uiso 1.000000 GR
H28b H 0.4885(10) 0.9962(3) 0.23542(17) 0.0450(5) Uiso 1.000000 GR
H28c H 0.4424(8) 1.0793(2) 0.3136(4) 0.0450(5) Uiso 1.000000 GR
H21a H 1.1333(5) 0.2487(5) 0.2329(7) 0.0466(5) Uiso 1.000000 GR
H21b H 1.1726(7) 0.3773(4) 0.1668(3) 0.0466(5) Uiso 1.000000 GR
H21c H 1.2438(3) 0.3058(8) 0.2784(4) 0.0466(5) Uiso 1.000000 GR
H17a H 0.55616(19) 0.8084(9) -0.05689(14) 0.0483(5) Uiso 1.000000 GR
H17b H 0.4117(8) 0.7729(7) -0.0150(2) 0.0483(5) Uiso 1.000000 GR
H17c H 0.4270(9) 0.9169(3) -0.0286(3) 0.0483(5) Uiso 1.000000 GR
H26a H 0.4122(11) 0.6062(5) 0.6226(3) 0.0512(5) Uiso 1.000000 GR
H26b H 0.4953(5) 0.6750(10) 0.67955(13) 0.0512(5) Uiso 1.000000 GR
H26c H 0.3325(6) 0.7489(5) 0.6331(4) 0.0512(5) Uiso 1.000000 GR
H16a H 0.3710(7) 0.7247(7) 0.1709(5) 0.0473(5) Uiso 1.000000 GR
H16b H 0.47154(15) 0.7595(10) 0.24296(14) 0.0473(5) Uiso 1.000000 GR
H16c H 0.3628(7) 0.8746(3) 0.1584(5) 0.0473(5) Uiso 1.000000 GR
H27a H 0.31702(15) 1.0582(4) 0.4624(8) 0.0535(5) Uiso 1.000000 GR
H27b H 0.2360(6) 1.0055(7) 0.3909(3) 0.0535(5) Uiso 1.000000 GR
H27c H 0.2330(6) 0.9511(4) 0.5099(5) 0.0535(5) Uiso 1.000000 GR


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
N3 C9 1.4355(14) . ?
N3 C5 1.4847(14) . ?
N3 C8 1.4897(14) . ?
N1 C3 1.3963(16) . ?
N1 C1 1.4126(16) . ?
N1 C25 1.4381(16) . ?
N2 C3 1.3905(15) . ?
N2 C2 1.4117(16) . ?
N2 C28 1.4435(17) . ?
C9 C10 1.4180(16) . ?
C9 C14 1.4165(17) . ?
C5 C4 1.4899(16) . ?
C5 C6 1.5618(16) . ?
C5 H5 0.9800 . ?
C4 C3 1.3654(17) . ?
C4 H4 0.9300 . ?
C10 C11 1.3927(17) . ?
C10 C20 1.5219(17) . ?
C6 C7 1.5333(16) . ?
C6 C23 1.5260(17) . ?
C6 C24 1.5263(16) . ?
C14 C13 1.3962(17) . ?
C14 C15 1.5190(17) . ?
C8 C7 1.5469(16) . ?
C8 C18 1.5351(17) . ?
C8 C19 1.5282(17) . ?
C11 C12 1.3777(19) . ?
C11 H11 0.9300 . ?
C13 C12 1.3766(18) . ?
C13 H13 0.9300 . ?
C20 C22 1.5366(18) . ?
C20 C21 1.5342(17) . ?
C20 H20 0.9800 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C15 C17 1.5354(18) . ?
C15 C16 1.5306(19) . ?
C15 H15 0.9800 . ?
C12 H12 0.9300 . ?
C1 C2 1.3319(19) . ?
C1 C26 1.4883(18) . ?
C2 C27 1.4914(18) . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 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
C5 N3 C9 124.37(9) . . ?
C8 N3 C9 118.67(9) . . ?
C8 N3 C5 110.49(8) . . ?
C1 N1 C3 109.93(10) . . ?
C25 N1 C3 122.10(10) . . ?
C25 N1 C1 124.57(10) . . ?
C2 N2 C3 110.04(10) . . ?
C28 N2 C3 126.44(10) . . ?
C28 N2 C2 123.28(10) . . ?
C10 C9 N3 118.09(10) . . ?
C14 C9 N3 123.28(10) . . ?
C14 C9 C10 118.59(10) . . ?
C4 C5 N3 111.75(9) . . ?
C6 C5 N3 100.31(9) . . ?
C6 C5 C4 117.53(10) . . ?
H5 C5 N3 108.93(6) . . ?
H5 C5 C4 108.93(6) . . ?
H5 C5 C6 108.93(6) . . ?
C3 C4 C5 130.58(11) . . ?
H4 C4 C5 114.71(6) . . ?
H4 C4 C3 114.71(7) . . ?
C11 C10 C9 119.30(11) . . ?
C20 C10 C9 123.18(10) . . ?
C20 C10 C11 117.29(10) . . ?
N2 C3 N1 104.13(10) . . ?
C4 C3 N1 123.17(11) . . ?
C4 C3 N2 132.69(11) . . ?
C7 C6 C5 100.47(9) . . ?
C23 C6 C5 112.24(9) . . ?
C23 C6 C7 112.08(10) . . ?
C24 C6 C5 112.63(10) . . ?
C24 C6 C7 111.02(10) . . ?
C24 C6 C23 108.31(10) . . ?
C13 C14 C9 119.44(11) . . ?
C15 C14 C9 123.36(10) . . ?
C15 C14 C13 117.12(11) . . ?
C7 C8 N3 102.04(9) . . ?
C18 C8 N3 114.02(10) . . ?
C18 C8 C7 110.39(10) . . ?
C19 C8 N3 111.43(10) . . ?
C19 C8 C7 111.82(10) . . ?
C19 C8 C18 107.20(10) . . ?
C12 C11 C10 121.64(11) . . ?
H11 C11 C10 119.18(7) . . ?
H11 C11 C12 119.18(7) . . ?
C12 C13 C14 121.43(12) . . ?
H13 C13 C14 119.29(7) . . ?
H13 C13 C12 119.29(7) . . ?
C22 C20 C10 109.47(10) . . ?
C21 C20 C10 113.96(10) . . ?
C21 C20 C22 109.20(10) . . ?
H20 C20 C10 108.01(6) . . ?
H20 C20 C22 108.01(7) . . ?
H20 C20 C21 108.01(7) . . ?
C8 C7 C6 107.69(9) . . ?
H7a C7 C6 110.17(6) . . ?
H7a C7 C8 110.17(6) . . ?
H7b C7 C6 110.17(6) . . ?
H7b C7 C8 110.17(6) . . ?
H7b C7 H7a 108.5 . . ?
H23a C23 C6 109.5 . . ?
H23b C23 C6 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C6 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C17 C15 C14 112.98(10) . . ?
C16 C15 C14 109.71(10) . . ?
C16 C15 C17 110.05(11) . . ?
H15 C15 C14 107.98(6) . . ?
H15 C15 C17 107.98(7) . . ?
H15 C15 C16 107.98(7) . . ?
C13 C12 C11 119.33(11) . . ?
H12 C12 C11 120.34(7) . . ?
H12 C12 C13 120.34(7) . . ?
C2 C1 N1 107.73(11) . . ?
C26 C1 N1 121.63(12) . . ?
C26 C1 C2 130.50(12) . . ?
C1 C2 N2 107.98(11) . . ?
C27 C2 N2 121.61(12) . . ?
C27 C2 C1 130.40(13) . . ?
H18a C18 C8 109.5 . . ?
H18b C18 C8 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C8 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H24a C24 C6 109.5 . . ?
H24b C24 C6 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C6 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 N1 109.5 . . ?
H25b C25 N1 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 N1 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H19a C19 C8 109.5 . . ?
H19b C19 C8 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C8 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H28a C28 N2 109.5 . . ?
H28b C28 N2 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 N2 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H26a C26 C1 109.5 . . ?
H26b C26 C1 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C1 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H27a C27 C2 109.5 . . ?
H27b C27 C2 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C2 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.662
