# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_aj0927
_database_code_depnum_ccdc_archive 'CCDC 1983573'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-15
_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), 2(C12 H22 N2)'
_chemical_formula_sum            'C26 H44 F6 N4 O6 S2'
_chemical_formula_weight         686.77
_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                   9.7348(5)
_cell_length_b                   13.5132(7)
_cell_length_c                   14.3175(9)
_cell_angle_alpha                67.708(6)
_cell_angle_beta                 77.216(5)
_cell_angle_gamma                89.130(4)
_cell_volume                     1694.54(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5743
_cell_measurement_temperature    297.91(10)
_cell_measurement_theta_max      25.7230
_cell_measurement_theta_min      2.9490
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72337
_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    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_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  0.0898
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.028
_diffrn_reflns_theta_min         2.676
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.91(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  42.00   0.50   50.51    --    7.10 -82.00-120.00  150
  2  ω     58.00  93.00   0.50   50.51    --    7.10  77.00 150.00   70
  3  ω     50.00  96.00   0.50   50.51    --    7.10  77.00 -60.00   92
  4  ω     51.00  95.00   0.50   50.51    --    7.10  77.00  30.00   88
  5  ω    -59.00 -12.00   0.50   50.51    --   -7.50 -82.00 150.00   94
  6  ω    -62.00  -3.00   0.50   50.51    --   -7.50 -82.00 -30.00  118
  7  ω    -41.00  17.00   0.50   50.51    --   -7.50 -82.00-180.00  116
  8  ω    -31.00  49.00   0.50   50.51    --   -7.50  57.00  30.00  160
  9  ω     13.00  52.00   0.50   50.51    --   -7.50  57.00 -90.00   78
 10  ω    -36.00  29.00   0.50   50.51    --   -7.50 -77.00  60.00  130
;
_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      -0.0439389000
_diffrn_orient_matrix_UB_12      0.0346058000
_diffrn_orient_matrix_UB_13      -0.0294006000
_diffrn_orient_matrix_UB_21      0.0514493000
_diffrn_orient_matrix_UB_22      0.0080528000
_diffrn_orient_matrix_UB_23      -0.0463674000
_diffrn_orient_matrix_UB_31      -0.0322055000
_diffrn_orient_matrix_UB_32      -0.0444366000
_diffrn_orient_matrix_UB_33      -0.0041190000
_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                3982
_reflns_number_total             7789
_reflns_odcompleteness_completeness 99.51
_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         0.476
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.040
_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)+(0.1044P)²+0.4461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C17(H17), C21(H21), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C24(H24A,H24B,H24C), C6(H6A,H6B,
 H6C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C22(H22A,
 H22B,H22C)
;
_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 0.44099(10) 0.52547(9) 0.73770(8) 0.0661(3) Uani 1 1 d . . . . .
S1 S 0.90006(11) 1.02440(9) 0.74005(8) 0.0694(3) Uani 1 1 d . . . . .
N3 N 0.9059(3) 0.6311(2) 0.6866(2) 0.0459(6) Uani 1 1 d . . . . .
N2 N 1.5227(3) 0.8667(2) 0.3157(2) 0.0445(6) Uani 1 1 d . . . . .
N4 N 0.9508(3) 0.4545(2) 0.77683(19) 0.0460(6) Uani 1 1 d . . . . .
N1 N 1.6192(3) 1.0427(2) 0.22342(19) 0.0470(6) Uani 1 1 d . . . . .
C14 C 0.9711(3) 0.5157(2) 0.5922(2) 0.0326(6) Uani 1 1 d . . . . .
C2 C 1.5270(3) 0.9827(2) 0.4087(2) 0.0323(6) Uani 1 1 d . . . . .
C3 C 1.3886(3) 0.9782(2) 0.4633(2) 0.0362(6) Uani 1 1 d . . . . .
H3 H 1.314226 0.963391 0.438345 0.043 Uiso 1 1 calc R . . . .
C4 C 1.3610(3) 0.9955(2) 0.5542(2) 0.0367(7) Uani 1 1 d . . . . .
H4 H 1.268359 0.992579 0.590633 0.044 Uiso 1 1 calc R . . . .
C15 C 1.1069(3) 0.4945(2) 0.5518(2) 0.0355(6) Uani 1 1 d . . . . .
H15 H 1.178010 0.490791 0.586689 0.043 Uiso 1 1 calc R . . . .
C16 C 0.8648(3) 0.5208(2) 0.5400(2) 0.0360(7) Uani 1 1 d . . . . .
H16 H 0.774104 0.534693 0.567370 0.043 Uiso 1 1 calc R . . . .
F5 F 0.3049(3) 0.4976(3) 0.9249(2) 0.1201(11) Uani 1 1 d . . . . .
C13 C 0.9407(3) 0.5347(2) 0.6905(2) 0.0374(7) Uani 1 1 d . . . . .
C1 C 1.5576(3) 0.9629(2) 0.3109(2) 0.0376(7) Uani 1 1 d . . . . .
F4 F 0.5180(3) 0.4578(3) 0.9134(2) 0.1178(10) Uani 1 1 d . . . . .
F1 F 0.9251(3) 0.9867(3) 0.9274(2) 0.1252(11) Uani 1 1 d . . . . .
F2 F 0.7171(3) 0.9570(3) 0.9182(2) 0.1290(12) Uani 1 1 d . . . . .
C5 C 1.5019(3) 0.7703(2) 0.4138(3) 0.0488(8) Uani 1 1 d . . . . .
H5 H 1.517591 0.793710 0.467840 0.059 Uiso 1 1 calc R . . . .
O4 O 0.3089(3) 0.5128(3) 0.7145(2) 0.0990(10) Uani 1 1 d . . . . .
F6 F 0.3658(4) 0.3539(2) 0.9047(3) 0.1346(12) Uani 1 1 d . . . . .
O3 O 1.0452(3) 1.0076(3) 0.7134(2) 0.1003(11) Uani 1 1 d . . . . .
C17 C 0.9471(3) 0.7278(2) 0.5890(3) 0.0505(8) Uani 1 1 d . . . . .
H17 H 0.998977 0.704744 0.534737 0.061 Uiso 1 1 calc R . . . .
O5 O 0.4843(4) 0.6316(3) 0.7213(3) 0.1066(11) Uani 1 1 d . . . . .
F3 F 0.8722(4) 0.8484(3) 0.9032(3) 0.1363(12) Uani 1 1 d . . . . .
C21 C 0.9326(3) 0.3402(2) 0.7890(3) 0.0515(8) Uani 1 1 d . . . . .
H21 H 0.928351 0.340445 0.721183 0.062 Uiso 1 1 calc R . . . .
O6 O 0.5507(3) 0.4695(3) 0.7022(3) 0.1139(12) Uani 1 1 d . . . . .
O1 O 0.8711(4) 1.1318(3) 0.7271(3) 0.1145(12) Uani 1 1 d . . . . .
C9 C 1.6073(3) 1.1579(2) 0.2104(3) 0.0505(8) Uani 1 1 d . . . . .
H9 H 1.554690 1.158177 0.277088 0.061 Uiso 1 1 calc R . . . .
O2 O 0.8076(4) 0.9740(3) 0.7050(3) 0.1183(13) Uani 1 1 d . . . . .
C8 C 1.4944(4) 0.8471(3) 0.2272(3) 0.0693(11) Uani 1 1 d . . . . .
H8A H 1.468852 0.912052 0.178779 0.104 Uiso 1 1 calc GR . . . .
H8B H 1.418289 0.792492 0.251478 0.104 Uiso 1 1 calc GR . . . .
H8C H 1.577634 0.823807 0.193536 0.104 Uiso 1 1 calc GR . . . .
C26 C 0.4057(4) 0.4560(4) 0.8753(3) 0.0725(11) Uani 1 1 d . . . . .
C10 C 1.5215(4) 1.2122(3) 0.1317(3) 0.0659(10) Uani 1 1 d . . . . .
H10A H 1.568067 1.210772 0.065757 0.099 Uiso 1 1 calc GR . . . .
H10B H 1.512275 1.285230 0.125118 0.099 Uiso 1 1 calc GR . . . .
H10C H 1.429402 1.175082 0.154172 0.099 Uiso 1 1 calc GR . . . .
C20 C 0.8184(4) 0.6490(3) 0.7763(3) 0.0742(11) Uani 1 1 d . . . . .
H20A H 0.768491 0.582551 0.825744 0.111 Uiso 1 1 calc GR . . . .
H20B H 0.751771 0.700544 0.753239 0.111 Uiso 1 1 calc GR . . . .
H20C H 0.877948 0.675427 0.808274 0.111 Uiso 1 1 calc GR . . . .
C12 C 1.7083(4) 1.0243(3) 0.1353(3) 0.0731(11) Uani 1 1 d . . . . .
H12A H 1.747057 0.955928 0.159923 0.110 Uiso 1 1 calc GR . . . .
H12B H 1.783773 1.079844 0.100695 0.110 Uiso 1 1 calc GR . . . .
H12C H 1.652445 1.025121 0.087544 0.110 Uiso 1 1 calc GR . . . .
C25 C 0.8528(4) 0.9517(4) 0.8764(4) 0.0784(12) Uani 1 1 d . . . . .
C11 C 1.7509(4) 1.2159(3) 0.1857(3) 0.0750(11) Uani 1 1 d . . . . .
H11A H 1.806820 1.171443 0.230495 0.113 Uiso 1 1 calc GR . . . .
H11B H 1.739264 1.281868 0.196153 0.113 Uiso 1 1 calc GR . . . .
H11C H 1.797501 1.231028 0.114679 0.113 Uiso 1 1 calc GR . . . .
C7 C 1.6103(4) 0.6912(3) 0.4032(4) 0.0789(12) Uani 1 1 d . . . . .
H7A H 1.596624 0.666013 0.351372 0.118 Uiso 1 1 calc GR . . . .
H7B H 1.599283 0.631551 0.468533 0.118 Uiso 1 1 calc GR . . . .
H7C H 1.703505 0.725890 0.383113 0.118 Uiso 1 1 calc GR . . . .
C24 C 0.9815(5) 0.4720(3) 0.8658(3) 0.0770(12) Uani 1 1 d . . . . .
H24A H 1.022815 0.543715 0.843026 0.116 Uiso 1 1 calc GR . . . .
H24B H 1.046245 0.421669 0.894843 0.116 Uiso 1 1 calc GR . . . .
H24C H 0.895393 0.461999 0.917466 0.116 Uiso 1 1 calc GR . . . .
C6 C 1.3527(4) 0.7179(3) 0.4487(4) 0.0820(12) Uani 1 1 d . . . . .
H6A H 1.286530 0.772242 0.440837 0.123 Uiso 1 1 calc GR . . . .
H6B H 1.335438 0.669901 0.520198 0.123 Uiso 1 1 calc GR . . . .
H6C H 1.341869 0.678560 0.406959 0.123 Uiso 1 1 calc GR . . . .
C18 C 0.8199(4) 0.7822(3) 0.5539(4) 0.0852(13) Uani 1 1 d . . . . .
H18A H 0.748564 0.728895 0.563015 0.128 Uiso 1 1 calc GR . . . .
H18B H 0.847495 0.828978 0.481959 0.128 Uiso 1 1 calc GR . . . .
H18C H 0.782874 0.823270 0.594524 0.128 Uiso 1 1 calc GR . . . .
C23 C 0.7939(4) 0.2885(4) 0.8636(4) 0.0846(13) Uani 1 1 d . . . . .
H23A H 0.793658 0.289056 0.930467 0.127 Uiso 1 1 calc GR . . . .
H23B H 0.781816 0.215863 0.869469 0.127 Uiso 1 1 calc GR . . . .
H23C H 0.717902 0.327830 0.838205 0.127 Uiso 1 1 calc GR . . . .
C19 C 1.0457(4) 0.8050(3) 0.6021(4) 0.0824(13) Uani 1 1 d . . . . .
H19A H 0.995987 0.831317 0.652682 0.124 Uiso 1 1 calc GR . . . .
H19B H 1.078793 0.864012 0.536879 0.124 Uiso 1 1 calc GR . . . .
H19C H 1.124799 0.768349 0.624957 0.124 Uiso 1 1 calc GR . . . .
C22 C 1.0566(4) 0.2781(3) 0.8205(4) 0.0987(16) Uani 1 1 d . . . . .
H22A H 1.143052 0.320722 0.780205 0.148 Uiso 1 1 calc GR . . . .
H22B H 1.054991 0.212927 0.808475 0.148 Uiso 1 1 calc GR . . . .
H22C H 1.050290 0.261125 0.892860 0.148 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
S2 O4 1.425(3) . ?
S2 O5 1.418(3) . ?
S2 O6 1.414(3) . ?
S2 C26 1.785(5) . ?
S1 O3 1.418(3) . ?
S1 O1 1.423(3) . ?
S1 O2 1.416(3) . ?
S1 C25 1.775(5) . ?
N3 C13 1.325(4) . ?
N3 C17 1.484(4) . ?
N3 C20 1.476(4) . ?
N2 C1 1.321(4) . ?
N2 C5 1.485(4) . ?
N2 C8 1.471(4) . ?
N4 C13 1.321(4) . ?
N4 C21 1.496(4) . ?
N4 C24 1.471(4) . ?
N1 C1 1.325(4) . ?
N1 C9 1.502(4) . ?
N1 C12 1.468(4) . ?
C14 C15 1.393(4) . ?
C14 C16 1.391(4) . ?
C14 C13 1.491(4) . ?
C2 C3 1.390(4) . ?
C2 C4 1.393(4) 2_876 ?
C2 C1 1.490(4) . ?
C3 C4 1.376(4) . ?
C15 C16 1.376(4) 2_766 ?
F5 C26 1.327(5) . ?
F4 C26 1.331(4) . ?
F1 C25 1.324(5) . ?
F2 C25 1.337(5) . ?
C5 C7 1.516(4) . ?
C5 C6 1.517(5) . ?
F6 C26 1.317(5) . ?
C17 C18 1.515(5) . ?
C17 C19 1.518(5) . ?
F3 C25 1.323(5) . ?
C21 C23 1.509(5) . ?
C21 C22 1.512(5) . ?
C9 C10 1.509(5) . ?
C9 C11 1.515(5) . ?

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
O4 S2 C26 103.09(18) . . ?
O5 S2 O4 115.5(2) . . ?
O5 S2 C26 104.0(2) . . ?
O6 S2 O4 115.5(2) . . ?
O6 S2 O5 113.8(2) . . ?
O6 S2 C26 102.6(2) . . ?
O3 S1 O1 115.0(2) . . ?
O3 S1 C25 103.04(19) . . ?
O1 S1 C25 104.3(2) . . ?
O2 S1 O3 115.9(2) . . ?
O2 S1 O1 114.0(2) . . ?
O2 S1 C25 102.3(2) . . ?
C13 N3 C17 121.5(2) . . ?
C13 N3 C20 122.7(3) . . ?
C20 N3 C17 115.7(3) . . ?
C1 N2 C5 121.8(2) . . ?
C1 N2 C8 123.3(3) . . ?
C8 N2 C5 114.8(3) . . ?
C13 N4 C21 121.5(2) . . ?
C13 N4 C24 122.3(3) . . ?
C24 N4 C21 116.2(3) . . ?
C1 N1 C9 121.8(2) . . ?
C1 N1 C12 122.2(3) . . ?
C12 N1 C9 115.9(3) . . ?
C15 C14 C13 119.8(2) . . ?
C16 C14 C15 120.1(2) . . ?
C16 C14 C13 120.2(2) . . ?
C3 C2 C4 120.2(2) . 2_876 ?
C3 C2 C1 120.6(2) . . ?
C4 C2 C1 119.3(2) 2_876 . ?
C4 C3 C2 120.3(2) . . ?
C3 C4 C2 119.5(2) . 2_876 ?
C16 C15 C14 119.7(2) 2_766 . ?
C15 C16 C14 120.3(2) 2_766 . ?
N3 C13 C14 118.3(3) . . ?
N4 C13 N3 123.5(3) . . ?
N4 C13 C14 118.2(2) . . ?
N2 C1 N1 123.3(3) . . ?
N2 C1 C2 118.5(3) . . ?
N1 C1 C2 118.2(3) . . ?
N2 C5 C7 110.5(3) . . ?
N2 C5 C6 112.2(3) . . ?
C7 C5 C6 111.3(3) . . ?
N3 C17 C18 112.1(3) . . ?
N3 C17 C19 110.0(3) . . ?
C18 C17 C19 111.2(3) . . ?
N4 C21 C23 110.0(3) . . ?
N4 C21 C22 111.9(3) . . ?
C23 C21 C22 112.3(3) . . ?
N1 C9 C10 110.0(3) . . ?
N1 C9 C11 111.7(3) . . ?
C10 C9 C11 113.3(3) . . ?
F5 C26 S2 112.5(3) . . ?
F5 C26 F4 106.0(3) . . ?
F4 C26 S2 112.8(3) . . ?
F6 C26 S2 112.2(3) . . ?
F6 C26 F5 107.1(4) . . ?
F6 C26 F4 105.8(4) . . ?
F1 C25 S1 113.3(3) . . ?
F1 C25 F2 105.1(4) . . ?
F2 C25 S1 112.9(3) . . ?
F3 C25 S1 112.7(3) . . ?
F3 C25 F1 106.2(4) . . ?
F3 C25 F2 105.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.264
_oxdiff_exptl_absorpt_empirical_full_min 0.540
####################################################################### 
# 
# 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_aj1043
_database_code_depnum_ccdc_archive 'CCDC 2010337'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2019-08-12
_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 H42 N4'
_chemical_formula_sum            'C28 H42 N4'
_chemical_formula_weight         434.65
_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      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                   8.4471(5)
_cell_length_b                   8.8406(6)
_cell_length_c                   10.0062(7)
_cell_angle_alpha                96.010(6)
_cell_angle_beta                 105.100(6)
_cell_angle_gamma                104.691(5)
_cell_volume                     686.09(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6590
_cell_measurement_theta_min      2.9280
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93305
_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    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11405
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.013
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  39.00   0.50   11.25    --    7.20  49.00  19.00   52
  2  ω    -31.00  40.00   0.50   11.25    --    7.20 -49.00-128.00  142
  3  ω     -4.00  22.00   0.50   11.25    --   -7.60  49.00  19.00   52
  4  ω    -60.00 -35.00   0.50   11.25    --   -7.60 -49.00-128.00   50
  5  ω    -33.00  97.00   0.50   11.25    --    7.20  38.00-120.00  260
  6  ω     16.00  94.00   0.50   11.25    --    7.20 -19.00  90.00  156
  7  ω    -77.00 -18.00   0.50   11.25    --    7.20 -19.00  90.00  118
  8  ω    -76.00  22.00   0.50   11.25    --   -7.60 -77.00   0.00  196
  9  ω    -43.00  29.00   0.50   11.25    --   -7.60 -82.00  90.00  144
;
_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      0.0777253000
_diffrn_orient_matrix_UB_12      0.0627878000
_diffrn_orient_matrix_UB_13      0.0264915000
_diffrn_orient_matrix_UB_21      0.0403175000
_diffrn_orient_matrix_UB_22      -0.0435298000
_diffrn_orient_matrix_UB_23      -0.0369556000
_diffrn_orient_matrix_UB_31      -0.0246065000
_diffrn_orient_matrix_UB_32      0.0357845000
_diffrn_orient_matrix_UB_33      -0.0592420000
_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                2213
_reflns_number_total             3151
_reflns_odcompleteness_completeness 99.61
_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         0.346
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.072
_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)+(0.1222P)²+0.0969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.7681(2) 0.41881(18) 0.70420(17) 0.0637(5) Uani 1 1 d . . . . .
N1 N 0.6399(2) 0.57488(18) 0.81093(18) 0.0646(5) Uani 1 1 d . . . . .
C5 C 0.96111(18) 0.93555(17) 0.53410(15) 0.0452(4) Uani 1 1 d . . . . .
C2 C 0.8144(2) 0.69126(19) 0.66434(17) 0.0503(4) Uani 1 1 d . . . . .
C1 C 0.7355(2) 0.56200(19) 0.73334(17) 0.0512(4) Uani 1 1 d . . . . .
C7 C 0.7396(2) 0.6974(2) 0.52602(19) 0.0649(5) Uani 1 1 d . . . . .
H7 H 0.638802 0.619542 0.474376 0.078 Uiso 1 1 calc R . . . .
C6 C 0.8115(2) 0.8169(2) 0.46261(19) 0.0641(5) Uani 1 1 d . . . . .
H6 H 0.757606 0.817635 0.369009 0.077 Uiso 1 1 calc R . . . .
C8 C 0.5942(3) 0.7213(2) 0.8365(2) 0.0731(6) Uani 1 1 d . . . . .
H8 H 0.651497 0.800938 0.789922 0.088 Uiso 1 1 calc R . . . .
C4 C 1.0345(3) 0.9282(3) 0.6725(2) 0.0813(7) Uani 1 1 d . . . . .
H4 H 1.135813 1.005412 0.724203 0.098 Uiso 1 1 calc R . . . .
C12 C 0.6923(3) 0.2855(2) 0.7663(2) 0.0712(6) Uani 1 1 d . . . . .
H12 H 0.590882 0.305423 0.785898 0.085 Uiso 1 1 calc R . . . .
C3 C 0.9621(3) 0.8096(3) 0.7367(2) 0.0823(7) Uani 1 1 d . . . . .
H3 H 1.014554 0.809875 0.830813 0.099 Uiso 1 1 calc R . . . .
C11 C 0.9066(3) 0.4054(3) 0.6495(3) 0.0900(8) Uani 1 1 d . . . . .
H11A H 0.949546 0.501088 0.616505 0.135 Uiso 1 1 calc GR . . . .
H11B H 0.865696 0.316545 0.572883 0.135 Uiso 1 1 calc GR . . . .
H11C H 0.996947 0.389489 0.722536 0.135 Uiso 1 1 calc GR . . . .
C14 C 0.6306(4) 0.1298(3) 0.6627(4) 0.1065(9) Uani 1 1 d . . . . .
H14A H 0.561972 0.142652 0.574089 0.160 Uiso 1 1 calc GR . . . .
H14B H 0.563146 0.048794 0.698696 0.160 Uiso 1 1 calc GR . . . .
H14C H 0.727638 0.099344 0.649642 0.160 Uiso 1 1 calc GR . . . .
C13 C 0.8100(4) 0.2777(4) 0.9030(3) 0.1146(11) Uani 1 1 d . . . . .
H13A H 0.910857 0.256965 0.887943 0.172 Uiso 1 1 calc GR . . . .
H13B H 0.753174 0.193859 0.942946 0.172 Uiso 1 1 calc GR . . . .
H13C H 0.842084 0.377197 0.966274 0.172 Uiso 1 1 calc GR . . . .
C10 C 0.4046(4) 0.6881(4) 0.7799(4) 0.1278(12) Uani 1 1 d . . . . .
H10A H 0.370009 0.658184 0.679219 0.192 Uiso 1 1 calc GR . . . .
H10B H 0.373324 0.781808 0.805011 0.192 Uiso 1 1 calc GR . . . .
H10C H 0.348582 0.602946 0.819000 0.192 Uiso 1 1 calc GR . . . .
C9 C 0.6526(5) 0.7819(4) 0.9936(4) 0.1234(11) Uani 1 1 d . . . . .
H9A H 0.598871 0.702368 1.039215 0.185 Uiso 1 1 calc GR . . . .
H9B H 0.621258 0.877120 1.012605 0.185 Uiso 1 1 calc GR . . . .
H9C H 0.774915 0.804528 1.028761 0.185 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C1 1.380(2) . ?
N2 C12 1.470(2) . ?
N2 C11 1.440(3) . ?
N1 C1 1.274(2) . ?
N1 C8 1.458(2) . ?
C5 C5 1.488(3) 2_776 ?
C5 C6 1.382(2) . ?
C5 C4 1.378(2) . ?
C2 C1 1.498(2) . ?
C2 C7 1.377(2) . ?
C2 C3 1.373(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.380(2) . ?
C6 H6 0.9300 . ?
C8 H8 0.9800 . ?
C8 C10 1.492(4) . ?
C8 C9 1.513(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(3) . ?
C12 H12 0.9800 . ?
C12 C14 1.515(4) . ?
C12 C13 1.487(4) . ?
C3 H3 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C1 N2 C12 118.38(14) . . ?
C1 N2 C11 122.50(16) . . ?
C11 N2 C12 116.94(16) . . ?
C1 N1 C8 121.03(15) . . ?
C6 C5 C5 122.01(17) . 2_776 ?
C4 C5 C5 121.69(17) . 2_776 ?
C4 C5 C6 116.30(15) . . ?
C7 C2 C1 121.15(15) . . ?
C3 C2 C1 121.56(15) . . ?
C3 C2 C7 117.28(15) . . ?
N2 C1 C2 115.33(14) . . ?
N1 C1 N2 119.68(15) . . ?
N1 C1 C2 124.96(15) . . ?
C2 C7 H7 119.4 . . ?
C2 C7 C6 121.22(16) . . ?
C6 C7 H7 119.4 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.92(16) . . ?
C7 C6 H6 119.0 . . ?
N1 C8 H8 109.7 . . ?
N1 C8 C10 109.5(2) . . ?
N1 C8 C9 108.3(2) . . ?
C10 C8 H8 109.7 . . ?
C10 C8 C9 110.1(2) . . ?
C9 C8 H8 109.7 . . ?
C5 C4 H4 119.0 . . ?
C5 C4 C3 121.94(17) . . ?
C3 C4 H4 119.0 . . ?
N2 C12 H12 106.9 . . ?
N2 C12 C14 111.20(19) . . ?
N2 C12 C13 112.05(19) . . ?
C14 C12 H12 106.9 . . ?
C13 C12 H12 106.9 . . ?
C13 C12 C14 112.4(2) . . ?
C2 C3 C4 121.33(17) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
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 . . ?

_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 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# 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_aj0888
_database_code_depnum_ccdc_archive 'CCDC 1983587'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2019-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H44 N4'
_chemical_formula_sum            'C24 H44 N4'
_chemical_formula_weight         388.63
_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                   10.8244(13)
_cell_length_b                   9.4809(18)
_cell_length_c                   11.8030(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.827(11)
_cell_angle_gamma                90
_cell_volume                     1209.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2323
_cell_measurement_temperature    240.01(10)
_cell_measurement_theta_max      28.6390
_cell_measurement_theta_min      3.3260
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32750
_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    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_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     0.1273
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2045
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.757
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  32.00   0.50  175.00    --    7.10  -3.00 149.00   50
  2  ω    -32.00  -7.00   0.50  175.00    --   -7.50   3.00 -32.00   50
  3  ω     51.00  77.00   0.50  175.00    --    7.10  77.00 150.00   52
  4  ω     50.00  95.00   0.50  175.00    --    7.10  77.00  30.00   90
  5  ω     50.00  93.00   0.50  175.00    --    7.10  77.00 -90.00   86
  6  ω     51.00  95.00   0.50  175.00    --    7.10  77.00   0.00   88
  7  ω    -96.00  22.00   0.50  175.00    --   -7.50 -57.00 -60.00  236
  8  ω    -23.00   3.00   0.50  175.00    --   -7.50 -82.00 -60.00   52
  9  ω    -52.00 -27.00   0.50  175.00    --   -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      -0.0316874000
_diffrn_orient_matrix_UB_12      -0.0017478000
_diffrn_orient_matrix_UB_13      -0.0540660000
_diffrn_orient_matrix_UB_21      0.0574120000
_diffrn_orient_matrix_UB_22      -0.0021378000
_diffrn_orient_matrix_UB_23      -0.0263365000
_diffrn_orient_matrix_UB_31      -0.0008962000
_diffrn_orient_matrix_UB_32      -0.0747897000
_diffrn_orient_matrix_UB_33      0.0020307000
_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                1358
_reflns_number_total             2045
_reflns_odcompleteness_completeness 99.62
_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         0.341
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.1025
_refine_ls_restrained_S_all      1.002
_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)+(0.1865P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2537
_refine_ls_wR_factor_ref         0.2803
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.723(8)
 0.277(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C),
 C10(H10A,H10B,H10C), 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
N1 N 0.2103(2) 0.5782(3) 0.3197(2) 0.0322(8) Uani 1 1 d . . . . .
N2 N 0.3451(3) 0.4541(3) 0.2081(2) 0.0326(8) Uani 1 1 d . . . . .
C1 C 0.3243(3) 0.5127(3) 0.3140(2) 0.0293(8) Uani 1 1 d . . . . .
C5 C 0.1728(3) 0.6889(4) 0.2370(3) 0.0362(9) Uani 1 1 d . . . . .
H5 H 0.231036 0.683455 0.175039 0.043 Uiso 1 1 calc R . . . .
C9 C 0.2535(3) 0.3585(4) 0.1540(3) 0.0361(9) Uani 1 1 d . . . . .
H9 H 0.172830 0.379037 0.186367 0.043 Uiso 1 1 calc R . . . .
C4 C 0.5879(3) 0.3925(4) 0.5035(3) 0.0336(9) Uani 1 1 d . . . . .
H4 H 0.646865 0.319661 0.505551 0.040 Uiso 1 1 calc R . . . .
C2 C 0.4095(3) 0.5049(3) 0.4050(2) 0.0295(8) Uani 1 1 d . . . . .
C3 C 0.5037(3) 0.3985(4) 0.4160(2) 0.0323(9) Uani 1 1 d . . . . .
H3 H 0.506631 0.329405 0.359017 0.039 Uiso 1 1 calc R . . . .
C8 C 0.1360(4) 0.5605(5) 0.4177(3) 0.0491(11) Uani 1 1 d . . . . .
H8A H 0.169136 0.483626 0.464109 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.051383 0.539285 0.392614 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.137875 0.646848 0.461863 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.4656(4) 0.4592(5) 0.1618(3) 0.0491(11) Uani 1 1 d . . . . .
H12A H 0.519307 0.519949 0.208439 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.458324 0.496277 0.085145 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.500294 0.364966 0.160578 0.074 Uiso 1 1 calc GR . . . .
C7 C 0.0454(4) 0.6661(5) 0.1837(4) 0.0601(12) Uani 1 1 d . . . . .
H7A H 0.039908 0.572040 0.151540 0.090 Uiso 1 1 calc GR . . . .
H7B H 0.029442 0.735286 0.124163 0.090 Uiso 1 1 calc GR . . . .
H7C H -0.015303 0.676381 0.240849 0.090 Uiso 1 1 calc GR . . . .
C11 C 0.2844(4) 0.2056(4) 0.1799(3) 0.0523(11) Uani 1 1 d . . . . .
H11A H 0.357570 0.178596 0.140934 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.215486 0.146269 0.154468 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.299881 0.194022 0.261063 0.078 Uiso 1 1 calc GR . . . .
C10 C 0.2387(5) 0.3817(6) 0.0276(3) 0.0682(14) Uani 1 1 d . . . . .
H10A H 0.229280 0.481743 0.012186 0.102 Uiso 1 1 calc GR . . . .
H10B H 0.166034 0.331738 -0.002326 0.102 Uiso 1 1 calc GR . . . .
H10C H 0.311316 0.346643 -0.008336 0.102 Uiso 1 1 calc GR . . . .
C6 C 0.1852(5) 0.8340(5) 0.2863(4) 0.0681(14) Uani 1 1 d . . . . .
H6A H 0.126360 0.845698 0.345020 0.102 Uiso 1 1 calc GR . . . .
H6B H 0.168747 0.903423 0.227133 0.102 Uiso 1 1 calc GR . . . .
H6C H 0.268483 0.846925 0.318852 0.102 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
N1 C1 1.386(4) . ?
N1 C5 1.477(4) . ?
N1 C8 1.450(4) . ?
N2 C1 1.396(4) . ?
N2 C9 1.467(4) . ?
N2 C12 1.440(4) . ?
C1 C2 1.383(4) . ?
C5 H5 0.9900 . ?
C5 C7 1.503(5) . ?
C5 C6 1.497(6) . ?
C9 H9 0.9900 . ?
C9 C11 1.515(6) . ?
C9 C10 1.509(5) . ?
C4 H4 0.9400 . ?
C4 C2 1.453(5) 3_666 ?
C4 C3 1.345(5) . ?
C2 C3 1.436(5) . ?
C3 H3 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 120.1(3) . . ?
C1 N1 C8 121.1(3) . . ?
C8 N1 C5 117.7(3) . . ?
C1 N2 C9 120.1(3) . . ?
C1 N2 C12 121.1(3) . . ?
C12 N2 C9 117.4(3) . . ?
N1 C1 N2 113.9(3) . . ?
C2 C1 N1 123.2(3) . . ?
C2 C1 N2 122.9(3) . . ?
N1 C5 H5 106.7 . . ?
N1 C5 C7 113.0(3) . . ?
N1 C5 C6 112.3(3) . . ?
C7 C5 H5 106.7 . . ?
C6 C5 H5 106.7 . . ?
C6 C5 C7 110.9(3) . . ?
N2 C9 H9 107.5 . . ?
N2 C9 C11 111.5(3) . . ?
N2 C9 C10 112.2(3) . . ?
C11 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
C10 C9 C11 110.6(3) . . ?
C2 C4 H4 119.0 3_666 . ?
C3 C4 H4 119.0 . . ?
C3 C4 C2 122.0(3) . 3_666 ?
C1 C2 C4 122.0(3) . 3_666 ?
C1 C2 C3 123.4(3) . . ?
C3 C2 C4 114.6(3) . 3_666 ?
C4 C3 C2 123.4(3) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?
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 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.099
_oxdiff_exptl_absorpt_empirical_full_min 0.276
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.723(8)
2 0.277(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_aj0988
_database_code_depnum_ccdc_archive 'CCDC 1983580'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_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), C30 H48 N4'
_chemical_formula_sum            'C32 H48 F6 N4 O6 S2'
_chemical_formula_weight         762.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOFS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.8834(7)
_cell_length_b                   9.6798(5)
_cell_length_c                   29.2643(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.514(5)
_cell_angle_gamma                90
_cell_volume                     3866.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.8920
_cell_measurement_theta_min      3.0500
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            29846
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.060
_diffrn_reflns_theta_min         2.746
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_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  83.00   0.50   47.25    --    7.10  77.00   0.00   66
  2  ω    -81.00  23.00   0.50   47.25    --    7.10 -57.00   0.00  208
  3  ω     -1.00  81.00   0.50   47.25    --   -7.50  38.00-120.00  164
  4  ω    -48.00 -19.00   0.50   47.25    --   -7.50  38.00-120.00   58
  5  ω    -11.00  15.00   0.50   47.25    --   -7.50 -77.00  30.00   52
  6  ω    -25.00  22.00   0.50   47.25    --   -7.50 -82.00 -60.00   94
  7  ω    -62.00   0.00   0.50   47.25    --   -7.50 -82.00  90.00  124
  8  ω    -24.00  31.00   0.50   47.25    --   -7.50 -77.00 120.00  110
  9  ω    -56.00  33.00   0.50   47.25    --   -7.50 -38.00-180.00  178
 10  ω    -63.00 -23.00   0.50   47.25    --   -7.50 -82.00 150.00   80
;
_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      -0.0005759500
_diffrn_orient_matrix_UB_12      0.0337255500
_diffrn_orient_matrix_UB_13      0.0214637000
_diffrn_orient_matrix_UB_21      -0.0091028500
_diffrn_orient_matrix_UB_22      -0.0640785500
_diffrn_orient_matrix_UB_23      0.0101615000
_diffrn_orient_matrix_UB_31      0.0511624500
_diffrn_orient_matrix_UB_32      -0.0110335500
_diffrn_orient_matrix_UB_33      0.0066141000
_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                3461
_reflns_number_total             4630
_reflns_odcompleteness_completeness 99.86
_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         0.508
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.080
_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)+(0.1041P)²+3.7210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4), C7(H7)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C)
;
_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 0.25980(5) 0.97816(8) 0.39588(2) 0.0620(2) Uani 1 1 d . . . . .
N2 N 0.22878(14) 0.4995(2) 0.43445(7) 0.0476(5) Uani 1 1 d . . . . .
N1 N 0.35294(13) 0.4860(2) 0.39037(7) 0.0476(5) Uani 1 1 d . . . . .
F3 F 0.2742(2) 0.8507(2) 0.31805(7) 0.1050(8) Uani 1 1 d . . . . .
C2 C 0.18388(14) 0.4950(2) 0.35072(7) 0.0374(4) Uani 1 1 d . . . . .
C5 C 0.03915(14) 0.4915(2) 0.27089(7) 0.0375(4) Uani 1 1 d . . . . .
C1 C 0.25881(15) 0.4938(2) 0.39421(7) 0.0402(5) Uani 1 1 d . . . . .
C6 C 0.09770(16) 0.3759(2) 0.28362(7) 0.0438(5) Uani 1 1 d . . . . .
H6 H 0.087973 0.296409 0.265518 0.053 Uiso 1 1 calc R . . . .
O1 O 0.2615(2) 1.1208(3) 0.40663(9) 0.1014(9) Uani 1 1 d . . . . .
C3 C 0.12611(16) 0.6113(2) 0.33857(7) 0.0431(5) Uani 1 1 d . . . . .
H3 H 0.134853 0.689812 0.357162 0.052 Uiso 1 1 calc R . . . .
C4 C 0.05578(16) 0.6090(2) 0.29873(7) 0.0440(5) Uani 1 1 d . . . . .
H4 H 0.018481 0.687780 0.290213 0.053 Uiso 1 1 calc R . . . .
C7 C 0.17010(16) 0.3782(2) 0.32290(8) 0.0448(5) Uani 1 1 d . . . . .
H7 H 0.209687 0.301095 0.330681 0.054 Uiso 1 1 calc R . . . .
O2 O 0.1672(2) 0.9146(3) 0.39602(11) 0.1065(9) Uani 1 1 d . . . . .
C9 C 0.12604(17) 0.4640(3) 0.43867(8) 0.0526(6) Uani 1 1 d . . . . .
H9 H 0.091303 0.436649 0.407793 0.063 Uiso 1 1 calc R . . . .
C13 C 0.38746(17) 0.5406(3) 0.34899(9) 0.0539(6) Uani 1 1 d . . . . .
H13 H 0.331695 0.585971 0.329345 0.065 Uiso 1 1 calc R . . . .
F2 F 0.1909(3) 1.0347(3) 0.30982(9) 0.1509(14) Uani 1 1 d . . . . .
O3 O 0.3386(3) 0.8993(4) 0.41800(11) 0.1352(13) Uani 1 1 d . . . . .
C11 C 0.1260(2) 0.3414(3) 0.47061(10) 0.0664(7) Uani 1 1 d . . . . .
H11A H 0.160143 0.265825 0.459501 0.100 Uiso 1 1 calc GR . . . .
H11B H 0.059718 0.314462 0.471219 0.100 Uiso 1 1 calc GR . . . .
H11C H 0.158182 0.366014 0.501411 0.100 Uiso 1 1 calc GR . . . .
C16 C 0.2687(3) 0.9749(3) 0.33508(12) 0.0773(9) Uani 1 1 d . . . . .
C8 C 0.2916(2) 0.5510(4) 0.47716(9) 0.0699(8) Uani 1 1 d . . . . .
H8A H 0.323279 0.474420 0.494613 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.252139 0.599706 0.495610 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.340168 0.612260 0.469077 0.105 Uiso 1 1 calc GR . . . .
F1 F 0.3410(4) 1.0437(4) 0.32632(15) 0.203(2) Uani 1 1 d . . . . .
C15 C 0.4657(2) 0.6495(3) 0.36354(13) 0.0778(9) Uani 1 1 d . . . . .
H15A H 0.441354 0.718260 0.382187 0.117 Uiso 1 1 calc GR . . . .
H15B H 0.482110 0.692276 0.336375 0.117 Uiso 1 1 calc GR . . . .
H15C H 0.522986 0.606937 0.381258 0.117 Uiso 1 1 calc GR . . . .
C12 C 0.4268(2) 0.4195(4) 0.42577(12) 0.0810(10) Uani 1 1 d . . . . .
H12A H 0.458182 0.488010 0.447162 0.122 Uiso 1 1 calc GR . . . .
H12B H 0.474862 0.374989 0.411035 0.122 Uiso 1 1 calc GR . . . .
H12C H 0.395771 0.352067 0.442282 0.122 Uiso 1 1 calc GR . . . .
C10 C 0.0730(2) 0.5883(4) 0.45400(13) 0.0815(9) Uani 1 1 d . . . . .
H10A H 0.098518 0.608061 0.486071 0.122 Uiso 1 1 calc GR . . . .
H10B H 0.004233 0.568523 0.450260 0.122 Uiso 1 1 calc GR . . . .
H10C H 0.082690 0.666911 0.435343 0.122 Uiso 1 1 calc GR . . . .
C14 C 0.4226(3) 0.4265(4) 0.32038(13) 0.0854(10) Uani 1 1 d . . . . .
H14A H 0.481747 0.386899 0.337467 0.128 Uiso 1 1 calc GR . . . .
H14B H 0.435050 0.464129 0.291679 0.128 Uiso 1 1 calc GR . . . .
H14C H 0.373125 0.356257 0.313927 0.128 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 1.415(2) . ?
S1 O2 1.426(3) . ?
S1 O3 1.393(3) . ?
S1 C16 1.806(3) . ?
N2 C1 1.320(3) . ?
N2 C9 1.494(3) . ?
N2 C8 1.474(3) . ?
N1 C1 1.334(3) . ?
N1 C13 1.479(3) . ?
N1 C12 1.467(3) . ?
F3 C16 1.309(3) . ?
C2 C1 1.490(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.386(3) . ?
C5 C5 1.480(4) 2 ?
C5 C6 1.393(3) . ?
C5 C4 1.394(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9 0.9800 . ?
C9 C11 1.511(4) . ?
C9 C10 1.521(4) . ?
C13 H13 0.9800 . ?
C13 C15 1.518(4) . ?
C13 C14 1.519(4) . ?
F2 C16 1.325(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 F1 1.269(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 113.50(18) . . ?
O1 S1 C16 103.57(16) . . ?
O2 S1 C16 102.65(17) . . ?
O3 S1 O1 116.8(2) . . ?
O3 S1 O2 113.2(2) . . ?
O3 S1 C16 105.05(18) . . ?
C1 N2 C9 121.73(19) . . ?
C1 N2 C8 122.4(2) . . ?
C8 N2 C9 115.7(2) . . ?
C1 N1 C13 121.14(19) . . ?
C1 N1 C12 122.4(2) . . ?
C12 N1 C13 116.5(2) . . ?
C3 C2 C1 120.33(18) . . ?
C7 C2 C1 119.72(18) . . ?
C7 C2 C3 119.93(19) . . ?
C6 C5 C5 121.72(14) . 2 ?
C6 C5 C4 118.21(19) . . ?
C4 C5 C5 120.07(14) . 2 ?
N2 C1 N1 123.4(2) . . ?
N2 C1 C2 118.48(18) . . ?
N1 C1 C2 118.07(19) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.67(19) . . ?
C7 C6 H6 119.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.37(19) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.60(19) . . ?
C3 C4 H4 119.2 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.19(19) . . ?
C6 C7 H7 119.9 . . ?
N2 C9 H9 107.6 . . ?
N2 C9 C11 109.9(2) . . ?
N2 C9 C10 111.3(2) . . ?
C11 C9 H9 107.6 . . ?
C11 C9 C10 112.6(2) . . ?
C10 C9 H9 107.6 . . ?
N1 C13 H13 107.5 . . ?
N1 C13 C15 109.9(2) . . ?
N1 C13 C14 112.1(2) . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 112.0(2) . . ?
C14 C13 H13 107.5 . . ?
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 . . ?
F3 C16 S1 114.2(2) . . ?
F3 C16 F2 106.7(3) . . ?
F2 C16 S1 110.3(3) . . ?
F1 C16 S1 112.9(3) . . ?
F1 C16 F3 107.5(3) . . ?
F1 C16 F2 104.6(4) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 . . ?
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 . . ?

_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.754
####################################################################### 
# 
# 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_aj1409-1
_database_code_depnum_ccdc_archive 'CCDC 2010338'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2020-06-02
_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         'C34 H46 N4'
_chemical_formula_sum            'C34 H46 N4'
_chemical_formula_weight         510.75
_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/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                   6.6157(5)
_cell_length_b                   22.4602(17)
_cell_length_c                   10.2356(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.229(7)
_cell_angle_gamma                90
_cell_volume                     1518.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    197.19(10)
_cell_measurement_theta_max      29.0790
_cell_measurement_theta_min      3.2150
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40037
_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    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11800
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      197.19(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  38.00   0.50   10.31    --    7.20 -38.00 -30.00  166
  2  ω     51.00  96.00   0.50   10.31    --    7.20  77.00 -60.00   90
  3  ω     64.00  96.00   0.50   10.31    --    7.20  77.00  90.00   64
  4  ω    -60.00  20.00   0.50   10.31    --   -7.60 -77.00   0.00  160
  5  ω    -62.00 -11.00   0.50   10.31    --   -7.60 -82.00 150.00  102
;
_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      0.0363338000
_diffrn_orient_matrix_UB_12      -0.0248304000
_diffrn_orient_matrix_UB_13      0.0371809000
_diffrn_orient_matrix_UB_21      -0.0144445000
_diffrn_orient_matrix_UB_22      -0.0184111000
_diffrn_orient_matrix_UB_23      -0.0561138000
_diffrn_orient_matrix_UB_31      0.0999361000
_diffrn_orient_matrix_UB_32      0.0063262000
_diffrn_orient_matrix_UB_33      -0.0173730000
_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                2453
_reflns_number_total             3482
_reflns_odcompleteness_completeness 99.41
_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         0.309
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.193
_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)+(0.0980P)²+0.0240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C4(H4), C10(H10), C3(H3), C7(H7)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.6558(2) 0.64749(6) 0.46660(13) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.2221(2) 0.57614(6) 0.82997(15) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.1069(2) 0.53756(7) 0.91724(16) 0.0202(4) Uani 1 1 d . . . . .
C9 C 0.1665(3) 0.53106(7) 1.04965(16) 0.0234(4) Uani 1 1 d . . . . .
H9 H 0.279112 0.551733 1.084067 0.028 Uiso 1 1 calc R . . . .
C6 C 0.1276(2) 0.60276(7) 0.71948(16) 0.0233(4) Uani 1 1 d . . . . .
H6 H -0.011211 0.598039 0.703154 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4292(2) 0.58596(7) 0.85357(16) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.495667 0.569628 0.927645 0.028 Uiso 1 1 calc R . . . .
N1 N 0.5727(3) 0.73512(7) 0.56142(17) 0.0488(6) Uani 1 1 d . . . . .
C2 C 0.4430(2) 0.64405(7) 0.65581(16) 0.0218(4) Uani 1 1 d . . . . .
C10 C -0.0611(2) 0.50555(7) 0.86970(16) 0.0227(4) Uani 1 1 d . . . . .
H10 H -0.103473 0.508822 0.781815 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5369(3) 0.61957(7) 0.76846(16) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.674468 0.625962 0.786723 0.029 Uiso 1 1 calc R . . . .
C1 C 0.5653(3) 0.67470(7) 0.55593(16) 0.0246(4) Uani 1 1 d . . . . .
C7 C 0.2358(3) 0.63595(7) 0.63388(16) 0.0240(4) Uani 1 1 d . . . . .
H7 H 0.169248 0.653070 0.560755 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6338(3) 0.58294(7) 0.45240(16) 0.0249(4) Uani 1 1 d . . . . .
H15 H 0.601798 0.565411 0.536455 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4807(3) 0.77088(8) 0.66109(17) 0.0306(4) Uani 1 1 d . . . . .
H12 H 0.409239 0.743421 0.716901 0.037 Uiso 1 1 calc R . . . .
C16 C 0.8308(3) 0.55735(8) 0.40919(19) 0.0331(5) Uani 1 1 d . . . . .
H16A H 0.860552 0.574059 0.326105 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.818766 0.514892 0.401224 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.938102 0.566862 0.472816 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.4669(3) 0.56910(8) 0.3511(2) 0.0355(5) Uani 1 1 d . . . . .
H17A H 0.339662 0.581745 0.382268 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.463122 0.527003 0.334984 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.491526 0.589733 0.271409 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.6345(4) 0.80363(11) 0.7480(2) 0.0571(7) Uani 1 1 d . . . . .
H13A H 0.730865 0.775793 0.786124 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.567360 0.823653 0.816166 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.703411 0.832330 0.697075 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.3247(4) 0.81359(11) 0.6010(3) 0.0559(6) Uani 1 1 d . . . . .
H14A H 0.390963 0.843027 0.550568 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.255137 0.832813 0.669205 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.229028 0.792000 0.545156 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.6886(5) 0.76503(9) 0.4640(3) 0.0616(8) Uani 1 1 d . . . . .
H11A H 0.828667 0.754146 0.476452 0.092 Uiso 1 1 calc GR . . . .
H11B H 0.675120 0.807357 0.473351 0.092 Uiso 1 1 calc GR . . . .
H11C H 0.638389 0.753325 0.377999 0.092 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C1 1.277(2) . ?
N2 C15 1.464(2) . ?
C5 C8 1.485(2) . ?
C5 C6 1.395(2) . ?
C5 C4 1.396(2) . ?
C8 C9 1.398(2) . ?
C8 C10 1.388(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(2) 3_567 ?
C6 H6 0.9300 . ?
C6 C7 1.381(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(2) . ?
N1 C1 1.359(2) . ?
N1 C12 1.458(2) . ?
N1 C11 1.456(2) . ?
C2 C3 1.392(2) . ?
C2 C1 1.506(2) . ?
C2 C7 1.388(2) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.513(3) . ?
C15 C17 1.503(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.505(3) . ?
C12 C14 1.514(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N2 C15 119.80(14) . . ?
C6 C5 C8 121.05(15) . . ?
C6 C5 C4 117.61(15) . . ?
C4 C5 C8 121.33(14) . . ?
C9 C8 C5 121.19(14) . . ?
C10 C8 C5 121.26(14) . . ?
C10 C8 C9 117.54(14) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.14(15) 3_567 . ?
C10 C9 H9 119.4 3_567 . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.38(16) . . ?
C7 C6 H6 119.3 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.90(15) . . ?
C3 C4 H4 119.6 . . ?
C1 N1 C12 124.30(14) . . ?
C1 N1 C11 116.84(15) . . ?
C11 N1 C12 118.80(15) . . ?
C3 C2 C1 120.76(15) . . ?
C7 C2 C3 118.21(15) . . ?
C7 C2 C1 120.89(15) . . ?
C8 C10 H10 119.3 . . ?
C9 C10 C8 121.33(15) 3_567 . ?
C9 C10 H10 119.3 3_567 . ?
C4 C3 C2 121.13(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
N2 C1 N1 119.37(15) . . ?
N2 C1 C2 124.00(14) . . ?
N1 C1 C2 116.60(14) . . ?
C6 C7 C2 120.71(16) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N2 C15 H15 109.6 . . ?
N2 C15 C16 108.81(14) . . ?
N2 C15 C17 109.78(13) . . ?
C16 C15 H15 109.6 . . ?
C17 C15 H15 109.6 . . ?
C17 C15 C16 109.32(14) . . ?
N1 C12 H12 107.2 . . ?
N1 C12 C13 112.80(18) . . ?
N1 C12 C14 111.51(17) . . ?
C13 C12 H12 107.2 . . ?
C13 C12 C14 110.68(17) . . ?
C14 C12 H12 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
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 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.195
_oxdiff_exptl_absorpt_empirical_full_min 0.545
####################################################################### 
# 
# 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_aj1012r
_database_code_depnum_ccdc_archive 'CCDC 1983586'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2020-02-12
_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         'C30 H48 N4'
_chemical_formula_sum            'C30 H48 N4'
_chemical_formula_weight         464.72
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.2696(4)
_cell_length_b                   12.3840(7)
_cell_length_c                   27.8702(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.000(4)
_cell_angle_gamma                90
_cell_volume                     2854.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6663
_cell_measurement_temperature    299.83(10)
_cell_measurement_theta_max      28.1550
_cell_measurement_theta_min      3.0460
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44213
_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            'dark blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22115
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.958
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.83(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   2.00   0.50  120.00    --    7.10  38.00-150.00   52
  2  ω     58.00  94.00   0.50  120.00    --    7.10  77.00 -90.00   72
  3  ω     63.00  89.00   0.50  120.00    --    7.10  38.00-150.00   52
  4  ω     50.00  96.00   0.50  120.00    --    7.10  77.00-120.00   92
  5  ω    -53.00  10.00   0.50  120.00    --   -7.50 -82.00  60.00  126
  6  ω    -42.00  30.00   0.50  120.00    --   -7.50 -77.00-180.00  144
  7  ω    -61.00 -28.00   0.50  120.00    --   -7.50 -82.00   0.00   66
;
_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      -0.0306691000
_diffrn_orient_matrix_UB_12      0.0462813000
_diffrn_orient_matrix_UB_13      0.0119288000
_diffrn_orient_matrix_UB_21      -0.0165849000
_diffrn_orient_matrix_UB_22      0.0244171000
_diffrn_orient_matrix_UB_23      -0.0224859000
_diffrn_orient_matrix_UB_31      -0.0783441000
_diffrn_orient_matrix_UB_32      -0.0232978000
_diffrn_orient_matrix_UB_33      0.0000808000
_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                2555
_reflns_number_total             3456
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.026
_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)+(0.0691P)²+0.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.40367(14) 0.38891(9) 0.61433(4) 0.0401(3) Uani 1 1 d . . . . .
N1 N 0.63349(14) 0.31979(10) 0.65177(4) 0.0406(3) Uani 1 1 d . . . . .
C5 C 0.50740(17) 0.04453(11) 0.51553(5) 0.0379(3) Uani 1 1 d . . . . .
C1 C 0.52060(16) 0.30922(11) 0.61483(5) 0.0361(3) Uani 1 1 d . . . . .
C2 C 0.52375(17) 0.22514(11) 0.58196(5) 0.0389(3) Uani 1 1 d . . . . .
C6 C 0.58772(17) 0.03848(11) 0.56099(5) 0.0413(3) Uani 1 1 d . . . . .
H6 H 0.637383 -0.026122 0.569495 0.050 Uiso 1 1 calc R . . . .
C7 C 0.59489(18) 0.12198(12) 0.59212(5) 0.0417(3) Uani 1 1 d . . . . .
H7 H 0.647930 0.112218 0.621222 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4502(2) 0.23324(12) 0.53538(5) 0.0455(4) Uani 1 1 d . . . . .
H3 H 0.406031 0.299033 0.526071 0.055 Uiso 1 1 calc R . . . .
C4 C 0.44277(19) 0.14944(12) 0.50464(5) 0.0454(4) Uani 1 1 d . . . . .
H4 H 0.393516 0.159956 0.475010 0.054 Uiso 1 1 calc R . . . .
C13 C 0.44961(18) 0.50353(11) 0.61618(5) 0.0415(3) Uani 1 1 d . . . . .
H13 H 0.560127 0.507168 0.628763 0.050 Uiso 1 1 calc R . . . .
C8 C 0.80108(18) 0.29240(15) 0.64447(6) 0.0527(4) Uani 1 1 d . . . . .
H8A H 0.825814 0.227083 0.661516 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.868194 0.349885 0.656195 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.820867 0.281971 0.610851 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.23749(19) 0.36431(13) 0.60236(7) 0.0564(4) Uani 1 1 d . . . . .
H12A H 0.211102 0.396074 0.571934 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.167333 0.393083 0.626647 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.223743 0.287440 0.600566 0.085 Uiso 1 1 calc GR . . . .
C9 C 0.5769(2) 0.33254(15) 0.70110(5) 0.0552(4) Uani 1 1 d . . . . .
H9 H 0.464020 0.356369 0.699375 0.066 Uiso 1 1 calc R . . . .
C14 C 0.4517(2) 0.55315(15) 0.56654(6) 0.0624(5) Uani 1 1 d . . . . .
H14A H 0.525000 0.513600 0.546440 0.094 Uiso 1 1 calc GR . . . .
H14B H 0.486327 0.626972 0.568677 0.094 Uiso 1 1 calc GR . . . .
H14C H 0.344953 0.550335 0.553035 0.094 Uiso 1 1 calc GR . . . .
C15 C 0.3424(2) 0.56761(14) 0.65004(7) 0.0633(5) Uani 1 1 d . . . . .
H15A H 0.235344 0.572371 0.636894 0.095 Uiso 1 1 calc GR . . . .
H15B H 0.385948 0.638919 0.654001 0.095 Uiso 1 1 calc GR . . . .
H15C H 0.338182 0.532062 0.680621 0.095 Uiso 1 1 calc GR . . . .
C10 C 0.6689(3) 0.4188(2) 0.72798(8) 0.0981(8) Uani 1 1 d . . . . .
H10A H 0.780473 0.398068 0.730592 0.147 Uiso 1 1 calc GR . . . .
H10B H 0.623737 0.427079 0.759488 0.147 Uiso 1 1 calc GR . . . .
H10C H 0.661139 0.485921 0.710937 0.147 Uiso 1 1 calc GR . . . .
C11 C 0.5778(3) 0.2256(2) 0.72784(8) 0.0962(8) Uani 1 1 d . . . . .
H11A H 0.513248 0.173994 0.710710 0.144 Uiso 1 1 calc GR . . . .
H11B H 0.534049 0.235759 0.759420 0.144 Uiso 1 1 calc GR . . . .
H11C H 0.686828 0.199476 0.730282 0.144 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C1 1.3818(18) . ?
N2 C13 1.4703(19) . ?
N2 C12 1.4466(19) . ?
N1 C1 1.3960(17) . ?
N1 C8 1.4412(19) . ?
N1 C9 1.4609(19) . ?
C5 C5 1.407(3) 5_656 ?
C5 C6 1.4325(19) . ?
C5 C4 1.437(2) . ?
C1 C2 1.3872(19) . ?
C2 C7 1.435(2) . ?
C2 C3 1.4370(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.351(2) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.347(2) . ?
C4 H4 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.514(2) . ?
C13 C15 1.519(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C10 1.510(3) . ?
C9 C11 1.520(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N2 C13 120.55(11) . . ?
C1 N2 C12 121.11(12) . . ?
C12 N2 C13 117.18(12) . . ?
C1 N1 C8 121.12(12) . . ?
C1 N1 C9 119.33(12) . . ?
C8 N1 C9 117.81(12) . . ?
C5 C5 C6 122.91(16) 5_656 . ?
C5 C5 C4 123.11(15) 5_656 . ?
C6 C5 C4 113.98(12) . . ?
N2 C1 N1 114.11(12) . . ?
N2 C1 C2 122.86(12) . . ?
C2 C1 N1 123.02(12) . . ?
C1 C2 C7 123.08(12) . . ?
C1 C2 C3 122.43(13) . . ?
C7 C2 C3 114.45(12) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 C5 123.25(13) . . ?
C7 C6 H6 118.4 . . ?
C2 C7 H7 118.8 . . ?
C6 C7 C2 122.46(13) . . ?
C6 C7 H7 118.8 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.69(13) . . ?
C4 C3 H3 118.7 . . ?
C5 C4 H4 118.5 . . ?
C3 C4 C5 123.03(13) . . ?
C3 C4 H4 118.5 . . ?
N2 C13 H13 107.3 . . ?
N2 C13 C14 111.27(12) . . ?
N2 C13 C15 112.05(13) . . ?
C14 C13 H13 107.3 . . ?
C14 C13 C15 111.24(14) . . ?
C15 C13 H13 107.3 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C9 H9 107.0 . . ?
N1 C9 C10 112.43(17) . . ?
N1 C9 C11 111.44(15) . . ?
C10 C9 H9 107.0 . . ?
C10 C9 C11 111.73(18) . . ?
C11 C9 H9 107.0 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?

_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 1.956
_oxdiff_exptl_absorpt_empirical_full_min 0.508
####################################################################### 
# 
# 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_aj1304
_database_code_depnum_ccdc_archive 'CCDC 1983581'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2020-02-12
_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), C36 H52 N4'
_chemical_formula_sum            'C38 H52 F6 N4 O6 S2'
_chemical_formula_weight         838.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O F S'
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                   8.2064(3)
_cell_length_b                   8.6379(3)
_cell_length_c                   18.5201(7)
_cell_angle_alpha                86.324(3)
_cell_angle_beta                 89.745(3)
_cell_angle_gamma                69.232(3)
_cell_volume                     1224.75(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8760
_cell_measurement_theta_min      2.8600
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56894
_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    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18070
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.871
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  60.00   0.50   12.76    --    7.10  57.00 120.00  148
  2  ω     -5.00  96.00   0.50   12.76    --    7.10   0.00-180.00  202
  3  ω    -82.00 -19.00   0.50   12.76    --    7.10   0.00-180.00  126
  4  ω     -8.00  18.00   0.50   12.76    --   -7.50 -82.00   0.00   52
  5  ω    -84.00  21.00   0.50   12.76    --   -7.50 -57.00 -60.00  210
  6  ω    -76.00 -32.00   0.50   12.76    --   -7.50 -77.00 -90.00   88
  7  ω      4.00  29.00   0.50   12.76    --   -7.50 -77.00 -90.00   50
  8  ω    -66.00  17.00   0.50   12.76    --   -7.50 -57.00 150.00  166
;
_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      0.0469242000
_diffrn_orient_matrix_UB_12      -0.0268104000
_diffrn_orient_matrix_UB_13      -0.0318945000
_diffrn_orient_matrix_UB_21      0.0780155000
_diffrn_orient_matrix_UB_22      -0.0365054000
_diffrn_orient_matrix_UB_23      0.0209422000
_diffrn_orient_matrix_UB_31      -0.0161226000
_diffrn_orient_matrix_UB_32      -0.0754710000
_diffrn_orient_matrix_UB_33      0.0041951000
_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                3880
_reflns_number_total             5615
_reflns_odcompleteness_completeness 99.36
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.082
_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)+(0.1095P)²+0.0199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C19 \\sim S1-C19A
 with sigma of 0.02
 F3-C19 \\sim F3A-C19A
 with sigma of 0.02
 F2-C19 \\sim F2A-C19A
 with sigma of 0.02
 F1-C19 \\sim F1A-C19A
 with sigma of 0.02
 S1-F3 \\sim S1-F3A
 with sigma of 0.04
 S1-F2 \\sim S1-F2A
 with sigma of 0.04
 S1-F1 \\sim S1-F1A
 with sigma of 0.04
 F3-F2 \\sim F3A-F2A
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
 F2-F1 \\sim F2A-F1A
 with sigma of 0.04
 S1-O1 \\sim S1-O1A
 with sigma of 0.02
 S1-O2 \\sim S1-O2A
 with sigma of 0.02
 S1-O3 \\sim S1-O3A
 with sigma of 0.02
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C8-C10 \\sim C8-C10A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C19A) = Uanis(C19)
Uanis(O1A) = Uanis(O1)
Uanis(O2) = Uanis(O2A)
Uanis(O3) = Uanis(O3A)
4. Rigid body (RIGU) restrains
 F3, O1, O2, O3, F2, F1, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2A, F1A, F3A, C19A, O3A, O2A, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F2A)=Sof(F1A)=Sof(F3A)=Sof(C19A)=1-FVAR(1)
 Sof(F3)=Sof(F2)=Sof(F1)=Sof(C19)=FVAR(1)
 Sof(O3A)=Sof(O2A)=Sof(O1A)=1-FVAR(2)
 Sof(O1)=Sof(O2)=Sof(O3)=FVAR(2)
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=1-FVAR(3)
 Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C12(H12)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C10(H10), C9(H9), C9A(H9A), C10A(H10A)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C11(H11A,H11B,
 H11C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.23233(7) 0.68918(6) 0.84264(3) 0.0597(2) Uani 1 1 d D . . . .
N2 N 0.7493(2) 0.26047(19) 0.89280(7) 0.0467(4) Uani 1 1 d . . . . .
N1 N 0.6236(2) 0.10678(18) 0.82778(8) 0.0465(4) Uani 1 1 d . . . . .
F3 F 0.2883(18) 0.5263(12) 0.7265(7) 0.122(4) Uani 0.51(3) 1 d D U P A 1
C1 C 0.7103(2) 0.2110(2) 0.83117(9) 0.0403(4) Uani 1 1 d . . . . .
C2 C 0.7679(2) 0.2723(2) 0.76195(8) 0.0401(4) Uani 1 1 d . . . . .
O1 O 0.064(3) 0.806(3) 0.8517(19) 0.0902(12) Uani 0.161(18) 1 d D U P A 1
O2 O 0.364(3) 0.740(3) 0.8134(14) 0.0839(12) Uani 0.161(18) 1 d D U P A 1
C7 C 0.7075(2) 0.4398(2) 0.74015(9) 0.0464(4) Uani 1 1 d . . . . .
H7 H 0.630258 0.516229 0.768820 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8803(2) 0.3821(2) 0.63299(9) 0.0486(4) Uani 1 1 d . . . . .
C6 C 0.7623(3) 0.4929(2) 0.67576(10) 0.0512(5) Uani 1 1 d . . . . .
H6 H 0.719057 0.605191 0.660854 0.061 Uiso 1 1 calc R . . . .
O3 O 0.298(4) 0.523(2) 0.8667(14) 0.0957(13) Uani 0.161(18) 1 d D U P A 1
C8 C 0.9413(3) 0.4421(3) 0.56446(9) 0.0548(5) Uani 1 1 d D . . . .
C16 C 0.8948(3) 0.3240(2) 0.89953(10) 0.0516(5) Uani 1 1 d . . . . .
H16 H 0.947575 0.322643 0.851893 0.062 Uiso 1 1 calc R . . . .
C4 C 0.9407(3) 0.2153(2) 0.65587(10) 0.0533(5) Uani 1 1 d . . . . .
H4 H 1.020253 0.139232 0.627816 0.064 Uiso 1 1 calc R . . . .
C3 C 0.8850(2) 0.1598(2) 0.71948(9) 0.0485(4) Uani 1 1 d . . . . .
H3 H 0.926058 0.047189 0.733756 0.058 Uiso 1 1 calc R . . . .
F2 F 0.2108(18) 0.7923(12) 0.7070(5) 0.104(2) Uani 0.51(3) 1 d D U P A 1
C12 C 0.5152(3) 0.1101(2) 0.76339(11) 0.0548(5) Uani 1 1 d . . . . .
H12 H 0.518503 0.200781 0.729488 0.066 Uiso 1 1 calc R . . . .
C15 C 0.6442(3) 0.2640(3) 0.95876(11) 0.0662(6) Uani 1 1 d . . . . .
H15A H 0.527304 0.276760 0.944867 0.099 Uiso 1 1 calc GR . . . .
H15B H 0.642077 0.355373 0.986092 0.099 Uiso 1 1 calc GR . . . .
H15C H 0.695333 0.161996 0.987872 0.099 Uiso 1 1 calc GR . . . .
C18 C 1.0332(3) 0.2086(3) 0.95165(12) 0.0663(6) Uani 1 1 d . . . . .
H18A H 0.986549 0.211834 0.999386 0.099 Uiso 1 1 calc GR . . . .
H18B H 1.132007 0.243465 0.952106 0.099 Uiso 1 1 calc GR . . . .
H18C H 1.068713 0.097443 0.936454 0.099 Uiso 1 1 calc GR . . . .
F1 F 0.0320(9) 0.679(2) 0.7386(5) 0.108(3) Uani 0.51(3) 1 d D U P A 1
C14 C 0.3270(3) 0.1491(3) 0.78586(15) 0.0772(7) Uani 1 1 d . . . . .
H14A H 0.318592 0.058228 0.816390 0.116 Uiso 1 1 calc GR . . . .
H14B H 0.254198 0.165529 0.743534 0.116 Uiso 1 1 calc GR . . . .
H14C H 0.289609 0.248033 0.811824 0.116 Uiso 1 1 calc GR . . . .
C11 C 0.6313(4) -0.0188(3) 0.88647(13) 0.0761(7) Uani 1 1 d . . . . .
H11A H 0.737891 -0.045647 0.913907 0.114 Uiso 1 1 calc GR . . . .
H11B H 0.627221 -0.116936 0.866217 0.114 Uiso 1 1 calc GR . . . .
H11C H 0.533959 0.024207 0.917582 0.114 Uiso 1 1 calc GR . . . .
C19 C 0.1922(15) 0.6715(15) 0.7484(5) 0.0694(13) Uani 0.51(3) 1 d D U P A 1
C17 C 0.8271(4) 0.5037(3) 0.92116(14) 0.0761(7) Uani 1 1 d . . . . .
H17A H 0.728717 0.567935 0.890849 0.114 Uiso 1 1 calc GR . . . .
H17B H 0.917667 0.549392 0.915401 0.114 Uiso 1 1 calc GR . . . .
H17C H 0.792548 0.506306 0.970786 0.114 Uiso 1 1 calc GR . . . .
C13 C 0.5857(4) -0.0495(3) 0.72490(15) 0.0844(8) Uani 1 1 d . . . . .
H13A H 0.701770 -0.065615 0.709092 0.127 Uiso 1 1 calc GR . . . .
H13B H 0.512135 -0.042745 0.683757 0.127 Uiso 1 1 calc GR . . . .
H13C H 0.587694 -0.141227 0.757495 0.127 Uiso 1 1 calc GR . . . .
C10 C 1.0339(4) 0.4054(3) 0.44080(13) 0.0658(10) Uani 0.774(5) 1 d D U P B 1
H10 H 1.057132 0.340375 0.401217 0.079 Uiso 0.774(5) 1 calc R . P B 1
C9 C 0.9757(4) 0.3500(4) 0.50373(14) 0.0670(10) Uani 0.774(5) 1 d D U P B 1
H9 H 0.959126 0.248816 0.505560 0.080 Uiso 0.774(5) 1 calc R . P B 1
F2A F 0.139(3) 0.7734(15) 0.7056(5) 0.132(6) Uani 0.49(3) 1 d D U P A 2
F1A F 0.0421(13) 0.596(3) 0.7535(9) 0.128(3) Uani 0.49(3) 1 d D U P A 2
F3A F 0.3068(11) 0.5279(12) 0.7226(5) 0.082(2) Uani 0.49(3) 1 d D U P A 2
C19A C 0.1778(16) 0.6439(18) 0.7528(6) 0.0694(13) Uani 0.49(3) 1 d D U P A 2
O3A O 0.2374(10) 0.5407(5) 0.8826(3) 0.0957(13) Uani 0.839(18) 1 d D U P A 2
O2A O 0.3976(5) 0.7112(6) 0.8412(4) 0.0839(12) Uani 0.839(18) 1 d D U P A 2
O1A O 0.0924(6) 0.8354(6) 0.8605(3) 0.0902(12) Uani 0.839(18) 1 d D U P A 2
C9A C 1.1139(16) 0.3722(16) 0.5461(6) 0.096(5) Uani 0.226(5) 1 d D U P B 2
H9A H 1.191293 0.288846 0.576449 0.115 Uiso 0.226(5) 1 calc R . P B 2
C10A C 1.1727(15) 0.4273(16) 0.4812(6) 0.092(5) Uani 0.226(5) 1 d D U P B 2
H10A H 1.288224 0.376953 0.468293 0.110 Uiso 0.226(5) 1 calc R . P B 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 O1 1.407(16) . ?
S1 O2 1.394(14) . ?
S1 O3 1.385(15) . ?
S1 C19 1.804(9) . ?
S1 C19A 1.827(10) . ?
S1 O3A 1.426(3) . ?
S1 O2A 1.435(3) . ?
S1 O1A 1.430(3) . ?
N2 C1 1.323(2) . ?
N2 C16 1.489(2) . ?
N2 C15 1.488(2) . ?
N1 C1 1.335(2) . ?
N1 C12 1.484(2) . ?
N1 C11 1.471(2) . ?
F3 C19 1.312(10) . ?
C1 C2 1.494(2) . ?
C2 C7 1.385(2) . ?
C2 C3 1.384(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(2) . ?
C5 C6 1.384(3) . ?
C5 C8 1.491(2) . ?
C5 C4 1.385(3) . ?
C6 H6 0.9300 . ?
C8 C10 1.399(3) 2_766 ?
C8 C9 1.389(3) . ?
C8 C9A 1.379(11) . ?
C8 C10A 1.414(11) 2_766 ?
C16 H16 0.9800 . ?
C16 C18 1.516(3) . ?
C16 C17 1.531(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(2) . ?
C3 H3 0.9300 . ?
F2 C19 1.307(10) . ?
C12 H12 0.9800 . ?
C12 C14 1.522(3) . ?
C12 C13 1.517(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
F1 C19 1.306(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.379(3) . ?
C9 H9 0.9300 . ?
F2A C19A 1.318(10) . ?
F1A C19A 1.318(10) . ?
F3A C19A 1.324(10) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.409(10) . ?
C10A H10A 0.9300 . ?

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 C19 93.2(14) . . ?
O2 S1 O1 120.3(17) . . ?
O2 S1 C19 81.7(12) . . ?
O3 S1 O1 128.4(18) . . ?
O3 S1 O2 110.9(13) . . ?
O3 S1 C19 100.3(12) . . ?
O3A S1 C19A 99.6(6) . . ?
O3A S1 O2A 113.2(2) . . ?
O3A S1 O1A 114.7(3) . . ?
O2A S1 C19A 109.7(5) . . ?
O1A S1 C19A 105.7(5) . . ?
O1A S1 O2A 112.7(3) . . ?
C1 N2 C16 122.26(14) . . ?
C1 N2 C15 121.79(15) . . ?
C15 N2 C16 115.87(15) . . ?
C1 N1 C12 121.38(14) . . ?
C1 N1 C11 122.50(16) . . ?
C11 N1 C12 116.11(15) . . ?
N2 C1 N1 123.12(14) . . ?
N2 C1 C2 118.71(13) . . ?
N1 C1 C2 118.16(14) . . ?
C7 C2 C1 121.07(15) . . ?
C3 C2 C1 119.27(15) . . ?
C3 C2 C7 119.66(15) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.84(16) . . ?
C6 C7 H7 120.1 . . ?
C6 C5 C8 120.44(17) . . ?
C6 C5 C4 118.27(16) . . ?
C4 C5 C8 121.29(17) . . ?
C7 C6 C5 121.16(17) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C10 C8 C5 120.78(18) 2_766 . ?
C10 C8 C10A 61.5(6) 2_766 2_766 ?
C9 C8 C5 121.75(19) . . ?
C9 C8 C10 117.48(19) . 2_766 ?
C9 C8 C10A 86.1(6) . 2_766 ?
C9A C8 C5 119.4(4) . . ?
C9A C8 C10A 119.1(5) . 2_766 ?
C10A C8 C5 121.5(4) 2_766 . ?
N2 C16 H16 107.7 . . ?
N2 C16 C18 109.67(15) . . ?
N2 C16 C17 110.97(17) . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 112.81(18) . . ?
C17 C16 H16 107.7 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.31(17) . . ?
C3 C4 H4 119.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.74(16) . . ?
C4 C3 H3 120.1 . . ?
N1 C12 H12 107.7 . . ?
N1 C12 C14 109.32(17) . . ?
N1 C12 C13 111.95(19) . . ?
C14 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C13 C12 C14 112.30(18) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F3 C19 S1 111.9(8) . . ?
F2 C19 S1 112.2(8) . . ?
F2 C19 F3 111.3(11) . . ?
F1 C19 S1 110.0(7) . . ?
F1 C19 F3 104.5(9) . . ?
F1 C19 F2 106.6(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
C8 C10 H10 119.5 2_766 . ?
C9 C10 C8 121.1(2) . 2_766 ?
C9 C10 H10 119.5 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.3 . . ?
F2A C19A S1 112.8(8) . . ?
F2A C19A F3A 104.1(9) . . ?
F1A C19A S1 112.2(8) . . ?
F1A C19A F2A 106.2(9) . . ?
F1A C19A F3A 107.1(9) . . ?
F3A C19A S1 113.8(8) . . ?
C8 C9A H9A 120.1 . . ?
C8 C9A C10A 119.9(9) . . ?
C10A C9A H9A 120.1 . . ?
C8 C10A H10A 119.5 2_766 . ?
C9A C10A H10A 119.5 . . ?

_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 1.457
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_aj1295
_database_code_depnum_ccdc_archive 'CCDC 1983588'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_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         'C36 H52 N4'
_chemical_formula_sum            'C36 H52 N4'
_chemical_formula_weight         540.81
_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                   15.1170(8)
_cell_length_b                   9.2664(5)
_cell_length_c                   11.9686(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.222(6)
_cell_angle_gamma                90
_cell_volume                     1592.49(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4524
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      27.2410
_cell_measurement_theta_min      2.8270
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41265
_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 green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.655
_diffrn_reflns_theta_min         2.836
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  46.00   0.50   83.00    --   13.40  47.00 -38.00   52
  2  ω     -7.00  19.00   0.50   83.00    --  -13.80  47.00 -38.00   52
  3  ω    -39.00   5.00   0.50   83.00    --  -13.80 -47.00 172.00   88
  4  ω     76.00 102.00   0.50   83.00    --   13.40  57.00  30.00   52
  5  ω    -22.00  52.00   0.50   83.00    --   13.40  57.00  30.00  148
  6  ω     50.00  78.00   0.50   83.00    --   13.40  77.00-120.00   56
  7  ω     15.00 103.00   0.50   83.00    --   13.40  57.00-150.00  176
  8  ω    -63.00 -37.00   0.50   83.00    --  -13.80 -82.00 120.00   52
  9  ω      3.00  28.00   0.50   83.00    --  -13.80 -82.00 120.00   50
 10  ω    -75.00  28.00   0.50   83.00    --  -13.80 -77.00 -30.00  206
;
_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      0.0334666000
_diffrn_orient_matrix_UB_12      0.0179303000
_diffrn_orient_matrix_UB_13      -0.0280735000
_diffrn_orient_matrix_UB_21      -0.0341265000
_diffrn_orient_matrix_UB_22      0.0403723000
_diffrn_orient_matrix_UB_23      -0.0427844000
_diffrn_orient_matrix_UB_31      0.0124403000
_diffrn_orient_matrix_UB_32      0.0625301000
_diffrn_orient_matrix_UB_33      0.0357049000
_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                2584
_reflns_number_total             3681
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.062
_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)+(0.0700P)²+0.5705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C6(H6), C10(H10), C9(H9)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C13(H13A,H13B,H13C)
;
_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 0.26630(10) 0.53328(16) 0.29406(12) 0.0330(4) Uani 1 1 d . . . . .
N2 N 0.15360(10) 0.41031(16) 0.35306(12) 0.0326(4) Uani 1 1 d . . . . .
C1 C 0.24159(11) 0.47325(18) 0.38546(15) 0.0297(4) Uani 1 1 d . . . . .
C5 C 0.40720(11) 0.48012(19) 0.74998(15) 0.0301(4) Uani 1 1 d . . . . .
C2 C 0.29907(11) 0.47385(19) 0.50274(15) 0.0306(4) Uani 1 1 d . . . . .
C4 C 0.41707(12) 0.5866(2) 0.66834(15) 0.0318(4) Uani 1 1 d . . . . .
H4 H 0.459623 0.660995 0.695894 0.038 Uiso 1 1 calc R . . . .
C8 C 0.45425(11) 0.48918(19) 0.87414(15) 0.0307(4) Uani 1 1 d . . . . .
C3 C 0.36697(12) 0.5840(2) 0.55210(15) 0.0322(4) Uani 1 1 d . . . . .
H3 H 0.376966 0.655765 0.503051 0.039 Uiso 1 1 calc R . . . .
C7 C 0.29273(12) 0.36363(19) 0.58311(15) 0.0337(4) Uani 1 1 d . . . . .
H7 H 0.252007 0.287089 0.555258 0.040 Uiso 1 1 calc R . . . .
C6 C 0.34415(12) 0.36620(19) 0.69934(15) 0.0340(4) Uani 1 1 d . . . . .
H6 H 0.337755 0.290598 0.747346 0.041 Uiso 1 1 calc R . . . .
C16 C 0.12737(12) 0.3029(2) 0.25750(16) 0.0361(4) Uani 1 1 d . . . . .
H16 H 0.169624 0.316139 0.210703 0.043 Uiso 1 1 calc R . . . .
C10 C 0.55996(13) 0.6124(2) 1.04442(16) 0.0367(4) Uani 1 1 d . . . . .
H10 H 0.600429 0.689083 1.072919 0.044 Uiso 1 1 calc R . . . .
C9 C 0.51662(12) 0.6024(2) 0.92556(16) 0.0362(4) Uani 1 1 d . . . . .
H9 H 0.528632 0.672760 0.876778 0.043 Uiso 1 1 calc R . . . .
C12 C 0.19905(13) 0.6239(2) 0.20614(16) 0.0396(5) Uani 1 1 d . . . . .
H12 H 0.136560 0.593922 0.204804 0.048 Uiso 1 1 calc R . . . .
C15 C 0.09511(13) 0.4238(3) 0.42722(17) 0.0459(5) Uani 1 1 d . . . . .
H15A H 0.094902 0.334244 0.467492 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.032774 0.446952 0.379819 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.118678 0.499122 0.483771 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.36295(13) 0.5414(2) 0.29781(17) 0.0431(5) Uani 1 1 d . . . . .
H11A H 0.384697 0.638871 0.314012 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.368311 0.511794 0.223338 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.399839 0.478913 0.358581 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.20953(17) 0.7813(2) 0.2408(2) 0.0566(6) Uani 1 1 d . . . . .
H14A H 0.203977 0.792269 0.318099 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.161728 0.836493 0.185590 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.269527 0.815194 0.240757 0.085 Uiso 1 1 calc GR . . . .
C17 C 0.02894(14) 0.3253(3) 0.1752(2) 0.0554(6) Uani 1 1 d . . . . .
H17A H -0.014738 0.309610 0.217489 0.083 Uiso 1 1 calc GR . . . .
H17B H 0.016818 0.258376 0.111000 0.083 Uiso 1 1 calc GR . . . .
H17C H 0.022564 0.422180 0.145287 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.14087(18) 0.1501(2) 0.3046(2) 0.0600(6) Uani 1 1 d . . . . .
H18A H 0.202824 0.139503 0.358070 0.090 Uiso 1 1 calc GR . . . .
H18B H 0.131819 0.083615 0.240430 0.090 Uiso 1 1 calc GR . . . .
H18C H 0.096525 0.130174 0.345082 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.2054(2) 0.6004(3) 0.08322(19) 0.0700(8) Uani 1 1 d . . . . .
H13A H 0.264232 0.635506 0.079733 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.155854 0.651641 0.027218 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.200130 0.499248 0.065045 0.105 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
N1 C1 1.379(2) . ?
N1 C12 1.475(2) . ?
N1 C11 1.450(2) . ?
N2 C1 1.392(2) . ?
N2 C16 1.474(2) . ?
N2 C15 1.441(2) . ?
C1 C2 1.401(2) . ?
C5 C4 1.429(2) . ?
C5 C8 1.435(2) . ?
C5 C6 1.424(2) . ?
C2 C3 1.437(2) . ?
C2 C7 1.427(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.360(2) . ?
C8 C10 1.419(2) 3_667 ?
C8 C9 1.416(3) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.365(2) . ?
C6 H6 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.520(3) . ?
C16 C18 1.514(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.371(2) . ?
C9 H9 0.9300 . ?
C12 H12 0.9800 . ?
C12 C14 1.511(3) . ?
C12 C13 1.520(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
C1 N1 C12 119.89(14) . . ?
C1 N1 C11 121.11(15) . . ?
C11 N1 C12 117.10(15) . . ?
C1 N2 C16 120.06(14) . . ?
C1 N2 C15 120.61(14) . . ?
C15 N2 C16 117.94(15) . . ?
N1 C1 N2 114.86(14) . . ?
N1 C1 C2 123.81(15) . . ?
N2 C1 C2 121.33(15) . . ?
C4 C5 C8 122.93(16) . . ?
C6 C5 C4 114.83(15) . . ?
C6 C5 C8 122.21(16) . . ?
C1 C2 C3 123.65(16) . . ?
C1 C2 C7 121.43(16) . . ?
C7 C2 C3 114.91(15) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 C5 122.91(16) . . ?
C3 C4 H4 118.5 . . ?
C10 C8 C5 122.67(16) 3_667 . ?
C9 C8 C5 122.70(16) . . ?
C9 C8 C10 114.60(15) . 3_667 ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.04(16) . . ?
C4 C3 H3 119.0 . . ?
C2 C7 H7 118.7 . . ?
C6 C7 C2 122.53(16) . . ?
C6 C7 H7 118.7 . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.58(16) . . ?
C7 C6 H6 118.7 . . ?
N2 C16 H16 107.1 . . ?
N2 C16 C17 112.43(16) . . ?
N2 C16 C18 111.75(16) . . ?
C17 C16 H16 107.1 . . ?
C18 C16 H16 107.1 . . ?
C18 C16 C17 111.08(18) . . ?
C8 C10 H10 118.6 3_667 . ?
C9 C10 C8 122.84(17) . 3_667 ?
C9 C10 H10 118.6 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.56(17) . . ?
C10 C9 H9 118.7 . . ?
N1 C12 H12 107.2 . . ?
N1 C12 C14 111.34(16) . . ?
N1 C12 C13 111.77(18) . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 111.79(18) . . ?
C13 C12 H12 107.2 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 . . ?

_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 1.762
_oxdiff_exptl_absorpt_empirical_full_min 0.502
