# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_AJ0698
_database_code_depnum_ccdc_archive 'CCDC 2189381'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H40 N2, 2(C F3 O3 S)'
_chemical_formula_sum            'C24 H40 F6 N2 O6 S2'
_chemical_formula_weight         630.70

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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                   22.6531(9)
_cell_length_b                   10.6359(4)
_cell_length_c                   13.5057(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.830(4)
_cell_angle_gamma                90
_cell_volume                     2999.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7875
_cell_measurement_theta_min      2.9180
_cell_measurement_theta_max      28.6940

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    0.254
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83454
_exptl_absorpt_correction_T_max  1.00000
_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   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20113
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.922
_diffrn_reflns_theta_max         28.923
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3602
_reflns_number_gt                2883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+6.4143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3602
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.61395(7) 0.30459(16) 0.70576(13) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.56601(9) 0.30795(19) 0.75653(15) 0.0230(4) Uani 1 1 d . . . . .
H1 H 0.589461 0.307186 0.836348 0.028 Uiso 1 1 calc R U . . .
C2 C 0.52538(9) 0.42708(19) 0.72503(15) 0.0244(4) Uani 1 1 d . . . . .
H2A H 0.503872 0.431896 0.645812 0.029 Uiso 1 1 calc R U . . .
H2B H 0.553294 0.501794 0.750220 0.029 Uiso 1 1 calc R U . . .
C3 C 0.52438(9) 0.19005(19) 0.72346(17) 0.0268(4) Uani 1 1 d . . . . .
H3A H 0.551728 0.114227 0.745751 0.032 Uiso 1 1 calc R U . . .
H3B H 0.501649 0.187990 0.644353 0.032 Uiso 1 1 calc R U . . .
C4 C 0.68514(9) 0.2834(2) 0.77023(16) 0.0254(4) Uani 1 1 d . . . . .
C5 C 0.71147(9) 0.2974(2) 0.68110(16) 0.0293(4) Uani 1 1 d . . . . .
H5A H 0.743525 0.231087 0.688247 0.035 Uiso 1 1 calc R U . . .
H5B H 0.732318 0.380399 0.686535 0.035 Uiso 1 1 calc R U . . .
C6 C 0.65416(9) 0.2852(2) 0.57198(16) 0.0269(4) Uani 1 1 d . . . . .
C7 C 0.59920(9) 0.3095(2) 0.60471(16) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.71024(10) 0.3846(2) 0.85590(17) 0.0309(5) Uani 1 1 d . . . . .
H8A H 0.697157 0.467449 0.822964 0.046 Uiso 1 1 calc R U . . .
H8B H 0.757090 0.380191 0.889070 0.046 Uiso 1 1 calc R U . . .
H8C H 0.692652 0.371315 0.910919 0.046 Uiso 1 1 calc R U . . .
C9 C 0.69470(10) 0.1545(2) 0.82219(18) 0.0313(5) Uani 1 1 d . . . . .
H9A H 0.672825 0.150997 0.872097 0.047 Uiso 1 1 calc R U . . .
H9B H 0.740566 0.139098 0.861532 0.047 Uiso 1 1 calc R U . . .
H9C H 0.676888 0.090234 0.766522 0.047 Uiso 1 1 calc R U . . .
C10 C 0.65640(12) 0.3815(2) 0.48937(19) 0.0380(5) Uani 1 1 d . . . . .
H10A H 0.616934 0.375925 0.424640 0.057 Uiso 1 1 calc R U . . .
H10B H 0.693307 0.364003 0.470734 0.057 Uiso 1 1 calc R U . . .
H10C H 0.660378 0.466203 0.519813 0.057 Uiso 1 1 calc R U . . .
C11 C 0.64567(12) 0.1528(2) 0.52339(19) 0.0384(5) Uani 1 1 d . . . . .
H11A H 0.645302 0.091189 0.577069 0.058 Uiso 1 1 calc R U . . .
H11B H 0.681191 0.134291 0.501377 0.058 Uiso 1 1 calc R U . . .
H11C H 0.605095 0.148469 0.460667 0.058 Uiso 1 1 calc R U . . .
H7 H 0.5548(11) 0.318(2) 0.5537(18) 0.029(6) Uiso 1 1 d . . . . .
S1 S 0.39475(2) 0.30753(5) 0.40375(4) 0.02440(14) Uani 1 1 d . . . . .
O1 O 0.34954(8) 0.37562(16) 0.31514(13) 0.0425(4) Uani 1 1 d . . . . .
O2 O 0.36792(9) 0.2428(2) 0.46935(14) 0.0485(5) Uani 1 1 d . . . . .
O3 O 0.45345(7) 0.37409(16) 0.46171(12) 0.0383(4) Uani 1 1 d . . . . .
C12 C 0.42086(12) 0.1824(2) 0.3398(2) 0.0426(6) Uani 1 1 d . . . . .
F1 F 0.44834(10) 0.2273(2) 0.27670(17) 0.0779(6) Uani 1 1 d . . . . .
F2 F 0.37216(9) 0.11132(17) 0.27922(18) 0.0796(6) Uani 1 1 d . . . . .
F3 F 0.46305(9) 0.10725(17) 0.41234(18) 0.0792(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.274(3) . ?
N1 C1 1.493(2) . ?
N1 C4 1.523(2) . ?
C1 C2 1.526(3) . ?
C1 C3 1.528(3) . ?
C2 C2 1.542(4) 2_656 ?
C3 C3 1.533(4) 2_656 ?
C4 C9 1.517(3) . ?
C4 C8 1.520(3) . ?
C4 C5 1.544(3) . ?
C5 C6 1.546(3) . ?
C6 C7 1.496(3) . ?
C6 C10 1.530(3) . ?
C6 C11 1.533(3) . ?
S1 O2 1.4302(17) . ?
S1 O1 1.4333(16) . ?
S1 O3 1.4404(15) . ?
S1 C12 1.807(2) . ?
C12 F1 1.324(3) . ?
C12 F2 1.326(3) . ?
C12 F3 1.337(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C1 123.77(16) . . ?
C7 N1 C4 113.45(16) . . ?
C1 N1 C4 122.58(15) . . ?
N1 C1 C2 111.06(15) . . ?
N1 C1 C3 108.82(15) . . ?
C2 C1 C3 111.28(15) . . ?
C1 C2 C2 110.44(13) . 2_656 ?
C1 C3 C3 109.77(14) . 2_656 ?
C9 C4 C8 110.09(17) . . ?
C9 C4 N1 109.13(16) . . ?
C8 C4 N1 109.33(16) . . ?
C9 C4 C5 114.77(18) . . ?
C8 C4 C5 112.43(17) . . ?
N1 C4 C5 100.58(14) . . ?
C4 C5 C6 107.42(15) . . ?
C7 C6 C10 111.49(18) . . ?
C7 C6 C11 107.75(18) . . ?
C10 C6 C11 109.67(18) . . ?
C7 C6 C5 101.01(16) . . ?
C10 C6 C5 112.68(18) . . ?
C11 C6 C5 113.88(18) . . ?
N1 C7 C6 114.02(17) . . ?
O2 S1 O1 115.00(11) . . ?
O2 S1 O3 115.11(10) . . ?
O1 S1 O3 114.54(10) . . ?
O2 S1 C12 103.81(12) . . ?
O1 S1 C12 103.48(12) . . ?
O3 S1 C12 102.55(11) . . ?
F1 C12 F2 107.2(2) . . ?
F1 C12 F3 107.9(2) . . ?
F2 C12 F3 107.3(2) . . ?
F1 C12 S1 111.42(19) . . ?
F2 C12 S1 111.50(18) . . ?
F3 C12 S1 111.31(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -57.9(3) . . . . ?
C4 N1 C1 C2 127.51(18) . . . . ?
C7 N1 C1 C3 64.9(2) . . . . ?
C4 N1 C1 C3 -109.67(19) . . . . ?
N1 C1 C2 C2 178.10(17) . . . 2_656 ?
C3 C1 C2 C2 56.7(2) . . . 2_656 ?
N1 C1 C3 C3 178.84(17) . . . 2_656 ?
C2 C1 C3 C3 -58.5(2) . . . 2_656 ?
C7 N1 C4 C9 -112.6(2) . . . . ?
C1 N1 C4 C9 62.4(2) . . . . ?
C7 N1 C4 C8 126.90(19) . . . . ?
C1 N1 C4 C8 -58.0(2) . . . . ?
C7 N1 C4 C5 8.4(2) . . . . ?
C1 N1 C4 C5 -176.52(17) . . . . ?
C9 C4 C5 C6 100.4(2) . . . . ?
C8 C4 C5 C6 -132.78(18) . . . . ?
N1 C4 C5 C6 -16.6(2) . . . . ?
C4 C5 C6 C7 18.5(2) . . . . ?
C4 C5 C6 C10 137.58(18) . . . . ?
C4 C5 C6 C11 -96.7(2) . . . . ?
C1 N1 C7 C6 -171.23(18) . . . . ?
C4 N1 C7 C6 3.8(3) . . . . ?
C10 C6 C7 N1 -134.0(2) . . . . ?
C11 C6 C7 N1 105.6(2) . . . . ?
C5 C6 C7 N1 -14.1(2) . . . . ?
O2 S1 C12 F1 -178.83(19) . . . . ?
O1 S1 C12 F1 60.7(2) . . . . ?
O3 S1 C12 F1 -58.7(2) . . . . ?
O2 S1 C12 F2 61.4(2) . . . . ?
O1 S1 C12 F2 -59.0(2) . . . . ?
O3 S1 C12 F2 -178.39(19) . . . . ?
O2 S1 C12 F3 -58.4(2) . . . . ?
O1 S1 C12 F3 -178.83(18) . . . . ?
O3 S1 C12 F3 61.8(2) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_AJ0857
_database_code_depnum_ccdc_archive 'CCDC 2189382'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 N2, 2(C F3 O3 S)'
_chemical_formula_sum            'C30 H48 F6 N2 O6 S2'
_chemical_formula_weight         710.82

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6145(5)
_cell_length_b                   8.4668(5)
_cell_length_c                   15.3473(8)
_cell_angle_alpha                88.298(5)
_cell_angle_beta                 79.536(5)
_cell_angle_gamma                88.611(5)
_cell_volume                     844.68(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4744
_cell_measurement_theta_min      2.7800
_cell_measurement_theta_max      28.7260

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.235
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74950
_exptl_absorpt_correction_T_max  1.00000
_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   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11526
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.700
_diffrn_reflns_theta_max         28.970
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3857
_reflns_number_gt                2819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+0.2496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3857
_refine_ls_number_parameters     283
_refine_ls_number_restraints     669
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5876(2) 0.31087(15) 0.64706(9) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.5828(2) 0.38570(18) 0.55822(10) 0.0254(3) Uani 1 1 d . . . . .
H1 H 0.683908 0.330747 0.514151 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5121(3) 0.3736(2) 0.72066(11) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.454309 0.474963 0.723857 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5227(3) 0.27390(19) 0.80073(11) 0.0299(4) Uani 1 1 d . . . . .
C4 C 0.6470(3) 0.3577(2) 0.86072(13) 0.0437(5) Uani 1 1 d . . . . .
H4A H 0.788679 0.366293 0.830660 0.052 Uiso 1 1 calc R U . . .
H4B H 0.591314 0.463724 0.871833 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6402(4) 0.2675(3) 0.94895(14) 0.0535(6) Uani 1 1 d . . . . .
H5A H 0.709100 0.165646 0.938200 0.064 Uiso 1 1 calc R U . . .
H5B H 0.713659 0.326064 0.986359 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4217(4) 0.2429(3) 0.99656(13) 0.0531(6) Uani 1 1 d . . . . .
H6A H 0.356661 0.344435 1.012488 0.064 Uiso 1 1 calc R U . . .
H6B H 0.423015 0.181116 1.050722 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2992(3) 0.1581(2) 0.93853(13) 0.0466(5) Uani 1 1 d . . . . .
H7A H 0.158391 0.147495 0.969335 0.056 Uiso 1 1 calc R U . . .
H7B H 0.357274 0.052922 0.926863 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3016(3) 0.2485(2) 0.85125(12) 0.0398(4) Uani 1 1 d . . . . .
H8A H 0.233165 0.350369 0.862838 0.048 Uiso 1 1 calc R U . . .
H8B H 0.225784 0.190388 0.814586 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6271(3) 0.1213(2) 0.75978(12) 0.0432(5) Uani 1 1 d . . . . .
H9A H 0.748930 0.095560 0.784665 0.052 Uiso 1 1 calc R U . . .
H9B H 0.533480 0.033793 0.772606 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6862(3) 0.14978(18) 0.65906(11) 0.0272(4) Uani 1 1 d . . . . .
C11 C 0.9165(3) 0.1647(2) 0.62717(14) 0.0444(5) Uani 1 1 d . . . . .
H11A H 0.943284 0.190485 0.564857 0.067 Uiso 1 1 calc R U . . .
H11B H 0.984265 0.066251 0.637744 0.067 Uiso 1 1 calc R U . . .
H11C H 0.967523 0.246656 0.658770 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5990(3) 0.0271(2) 0.60674(14) 0.0466(5) Uani 1 1 d . . . . .
H12A H 0.452122 0.025788 0.624254 0.070 Uiso 1 1 calc R U . . .
H12B H 0.655729 -0.075221 0.618299 0.070 Uiso 1 1 calc R U . . .
H12C H 0.633995 0.053005 0.544589 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6389(3) 0.55945(19) 0.55584(11) 0.0306(4) Uani 1 1 d . . . . .
H13A H 0.544167 0.615003 0.600958 0.037 Uiso 1 1 calc R U . . .
H13B H 0.776539 0.568849 0.568468 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6294(3) 0.63364(19) 0.46501(11) 0.0282(4) Uani 1 1 d . . . . .
H14A H 0.659888 0.745135 0.464938 0.034 Uiso 1 1 calc R U . . .
H14B H 0.732206 0.583704 0.420590 0.034 Uiso 1 1 calc R U . . .
S1 S 0.0163(9) 0.6924(7) 0.7113(3) 0.0333(9) Uani 0.55(4) 1 d D U P A 1
O1 O -0.1967(15) 0.728(2) 0.7322(10) 0.058(3) Uani 0.55(4) 1 d D U P A 1
O2 O 0.072(3) 0.5278(12) 0.7099(10) 0.046(3) Uani 0.55(4) 1 d D U P A 1
O3 O 0.137(3) 0.785(2) 0.6409(8) 0.065(3) Uani 0.55(4) 1 d D U P A 1
C15 C 0.1093(15) 0.7556(12) 0.8099(7) 0.042(2) Uani 0.55(4) 1 d D U P A 1
F1 F 0.0450(19) 0.6640(13) 0.8802(6) 0.0648(18) Uani 0.55(4) 1 d D U P A 1
F2 F 0.3138(14) 0.752(2) 0.7906(9) 0.078(3) Uani 0.55(4) 1 d D U P A 1
F3 F 0.047(2) 0.9024(13) 0.8309(10) 0.072(2) Uani 0.55(4) 1 d D U P A 1
S1' S 0.0014(11) 0.6778(10) 0.7128(3) 0.0359(12) Uani 0.45(4) 1 d D U P A 2
O1' O -0.2179(19) 0.712(3) 0.7374(11) 0.053(3) Uani 0.45(4) 1 d D U P A 2
O2' O 0.058(3) 0.5125(15) 0.7159(14) 0.047(3) Uani 0.45(4) 1 d D U P A 2
O3' O 0.096(3) 0.763(2) 0.6350(9) 0.053(3) Uani 0.45(4) 1 d D U P A 2
C15' C 0.1088(19) 0.7564(15) 0.8007(9) 0.046(3) Uani 0.45(4) 1 d D U P A 2
F1' F 0.021(3) 0.693(2) 0.8785(7) 0.085(4) Uani 0.45(4) 1 d D U P A 2
F2' F 0.3108(17) 0.727(2) 0.7989(10) 0.069(3) Uani 0.45(4) 1 d D U P A 2
F3' F 0.081(3) 0.9143(15) 0.8059(16) 0.078(3) Uani 0.45(4) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.275(2) . ?
N1 C1 1.492(2) . ?
N1 C10 1.5180(19) . ?
C1 C14 1.523(2) 2_666 ?
C1 C13 1.524(2) . ?
C2 C3 1.481(2) . ?
C3 C4 1.539(2) . ?
C3 C8 1.543(3) . ?
C3 C9 1.545(2) . ?
C4 C5 1.529(3) . ?
C5 C6 1.513(3) . ?
C6 C7 1.514(3) . ?
C7 C8 1.521(3) . ?
C9 C10 1.537(2) . ?
C10 C12 1.518(2) . ?
C10 C11 1.521(2) . ?
C13 C14 1.523(2) . ?
S1 O1 1.414(7) . ?
S1 O2 1.432(7) . ?
S1 O3 1.446(8) . ?
S1 C15 1.832(7) . ?
C15 F1 1.322(9) . ?
C15 F3 1.330(9) . ?
C15 F2 1.331(9) . ?
S1' O3' 1.429(9) . ?
S1' O2' 1.442(10) . ?
S1' O1' 1.456(10) . ?
S1' C15' 1.786(10) . ?
C15' F1' 1.334(11) . ?
C15' F3' 1.348(10) . ?
C15' F2' 1.349(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C1 124.56(13) . . ?
C2 N1 C10 112.58(13) . . ?
C1 N1 C10 122.86(12) . . ?
N1 C1 C14 109.41(13) . 2_666 ?
N1 C1 C13 111.22(12) . . ?
C14 C1 C13 110.97(13) 2_666 . ?
N1 C2 C3 115.39(14) . . ?
C2 C3 C4 109.81(14) . . ?
C2 C3 C8 108.28(14) . . ?
C4 C3 C8 109.40(15) . . ?
C2 C3 C9 101.72(13) . . ?
C4 C3 C9 114.03(15) . . ?
C8 C3 C9 113.20(15) . . ?
C5 C4 C3 111.31(16) . . ?
C6 C5 C4 111.67(17) . . ?
C5 C6 C7 110.86(17) . . ?
C6 C7 C8 110.84(17) . . ?
C7 C8 C3 111.73(15) . . ?
C10 C9 C3 108.10(13) . . ?
C12 C10 N1 110.55(13) . . ?
C12 C10 C11 110.69(15) . . ?
N1 C10 C11 107.56(14) . . ?
C12 C10 C9 112.67(16) . . ?
N1 C10 C9 101.72(12) . . ?
C11 C10 C9 113.18(15) . . ?
C14 C13 C1 110.16(13) . . ?
C1 C14 C13 110.73(14) 2_666 . ?
O1 S1 O2 115.8(9) . . ?
O1 S1 O3 117.3(8) . . ?
O2 S1 O3 113.7(8) . . ?
O1 S1 C15 102.6(7) . . ?
O2 S1 C15 101.7(7) . . ?
O3 S1 C15 102.7(7) . . ?
F1 C15 F3 107.2(8) . . ?
F1 C15 F2 110.1(10) . . ?
F3 C15 F2 108.3(9) . . ?
F1 C15 S1 112.5(7) . . ?
F3 C15 S1 111.7(8) . . ?
F2 C15 S1 107.1(8) . . ?
O3' S1' O2' 115.1(10) . . ?
O3' S1' O1' 113.1(10) . . ?
O2' S1' O1' 115.0(11) . . ?
O3' S1' C15' 104.9(8) . . ?
O2' S1' C15' 102.9(9) . . ?
O1' S1' C15' 104.1(8) . . ?
F1' C15' F3' 107.4(11) . . ?
F1' C15' F2' 103.0(12) . . ?
F3' C15' F2' 106.5(12) . . ?
F1' C15' S1' 110.5(9) . . ?
F3' C15' S1' 112.2(9) . . ?
F2' C15' S1' 116.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C14 -78.72(19) . . . 2_666 ?
C10 N1 C1 C14 101.71(16) . . . 2_666 ?
C2 N1 C1 C13 44.2(2) . . . . ?
C10 N1 C1 C13 -135.35(14) . . . . ?
C1 N1 C2 C3 176.34(14) . . . . ?
C10 N1 C2 C3 -4.0(2) . . . . ?
N1 C2 C3 C4 120.50(17) . . . . ?
N1 C2 C3 C8 -120.10(17) . . . . ?
N1 C2 C3 C9 -0.6(2) . . . . ?
C2 C3 C4 C5 173.37(16) . . . . ?
C8 C3 C4 C5 54.7(2) . . . . ?
C9 C3 C4 C5 -73.2(2) . . . . ?
C3 C4 C5 C6 -56.0(2) . . . . ?
C4 C5 C6 C7 56.4(2) . . . . ?
C5 C6 C7 C8 -56.8(2) . . . . ?
C6 C7 C8 C3 57.2(2) . . . . ?
C2 C3 C8 C7 -175.39(15) . . . . ?
C4 C3 C8 C7 -55.7(2) . . . . ?
C9 C3 C8 C7 72.62(19) . . . . ?
C2 C3 C9 C10 4.84(19) . . . . ?
C4 C3 C9 C10 -113.29(17) . . . . ?
C8 C3 C9 C10 120.79(16) . . . . ?
C2 N1 C10 C12 126.61(17) . . . . ?
C1 N1 C10 C12 -53.8(2) . . . . ?
C2 N1 C10 C11 -112.43(16) . . . . ?
C1 N1 C10 C11 67.19(18) . . . . ?
C2 N1 C10 C9 6.73(18) . . . . ?
C1 N1 C10 C9 -173.65(15) . . . . ?
C3 C9 C10 C12 -125.14(16) . . . . ?
C3 C9 C10 N1 -6.77(18) . . . . ?
C3 C9 C10 C11 108.32(17) . . . . ?
N1 C1 C13 C14 -179.06(13) . . . . ?
C14 C1 C13 C14 -57.0(2) 2_666 . . . ?
C1 C13 C14 C1 56.87(19) . . . 2_666 ?
O1 S1 C15 F1 69.4(11) . . . . ?
O2 S1 C15 F1 -50.6(11) . . . . ?
O3 S1 C15 F1 -168.5(11) . . . . ?
O1 S1 C15 F3 -51.1(12) . . . . ?
O2 S1 C15 F3 -171.2(11) . . . . ?
O3 S1 C15 F3 71.0(12) . . . . ?
O1 S1 C15 F2 -169.5(12) . . . . ?
O2 S1 C15 F2 70.5(12) . . . . ?
O3 S1 C15 F2 -47.4(13) . . . . ?
O3' S1' C15' F1' 175.7(15) . . . . ?
O2' S1' C15' F1' -63.5(15) . . . . ?
O1' S1' C15' F1' 56.7(15) . . . . ?
O3' S1' C15' F3' 55.9(15) . . . . ?
O2' S1' C15' F3' 176.6(14) . . . . ?
O1' S1' C15' F3' -63.1(15) . . . . ?
O3' S1' C15' F2' -67.2(18) . . . . ?
O2' S1' C15' F2' 53.5(18) . . . . ?
O1' S1' C15' F2' 173.8(16) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_AJ1386
_database_code_depnum_ccdc_archive 'CCDC 2189386'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H46 N2 S2'
_chemical_formula_sum            'C26 H46 N2 S2'
_chemical_formula_weight         450.77

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

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

_cell_length_a                   12.2275(10)
_cell_length_b                   7.8196(6)
_cell_length_c                   27.4908(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2628.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4417
_cell_measurement_theta_min      3.1740
_cell_measurement_theta_max      28.5160

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.218
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45475
_exptl_absorpt_correction_T_max  1.00000
_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   ?

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17331
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.964
_diffrn_reflns_theta_max         28.939
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1688
_reflns_number_gt                1275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+1.4602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1688
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.500000 0.61665(7) 0.63542(2) 0.0525(2) Uani 1 2 d S T P . .
N1 N 0.500000 0.3112(2) 0.58999(6) 0.0310(4) Uani 1 2 d S T P . .
C1 C 0.500000 0.3757(3) 0.53953(7) 0.0344(5) Uani 1 2 d S T P . .
H1 H 0.500000 0.274695 0.518405 0.041 Uiso 1 2 calc R U P . .
C2 C 0.60374(12) 0.4763(2) 0.52711(5) 0.0406(4) Uani 1 1 d . . . . .
H2A H 0.667687 0.407595 0.534498 0.049 Uiso 1 1 calc R U . . .
H2B H 0.606911 0.579393 0.546669 0.049 Uiso 1 1 calc R U . . .
C3 C 0.500000 0.4047(3) 0.63042(7) 0.0334(5) Uani 1 2 d S T P . .
C4 C 0.500000 0.2885(3) 0.67507(7) 0.0347(5) Uani 1 2 d S T P . .
C5 C 0.500000 0.1059(3) 0.65364(8) 0.0374(5) Uani 1 2 d S T P . .
H5A H 0.564355 0.044063 0.664448 0.045 Uiso 0.5 1 calc R U P . .
H5B H 0.435645 0.044063 0.664448 0.045 Uiso 0.5 1 calc R U P . .
C6 C 0.500000 0.1211(3) 0.59786(8) 0.0371(5) Uani 1 2 d S T P . .
C7 C 0.39738(17) 0.0426(2) 0.57564(6) 0.0559(5) Uani 1 1 d . . . . .
H7A H 0.333836 0.096614 0.589237 0.084 Uiso 1 1 calc R U . . .
H7B H 0.395515 -0.077604 0.582637 0.084 Uiso 1 1 calc R U . . .
H7C H 0.398164 0.059513 0.541051 0.084 Uiso 1 1 calc R U . . .
C8 C 0.60225(16) 0.3254(3) 0.70626(6) 0.0522(5) Uani 1 1 d . . . . .
H8A H 0.596626 0.441013 0.718799 0.063 Uiso 1 1 calc R U . . .
H8B H 0.601726 0.248416 0.733922 0.063 Uiso 1 1 calc R U . . .
C9 C 0.71104(16) 0.3076(3) 0.68061(8) 0.0666(6) Uani 1 1 d . . . . .
H9A H 0.710297 0.374144 0.651270 0.100 Uiso 1 1 calc R U . . .
H9B H 0.723482 0.189544 0.672727 0.100 Uiso 1 1 calc R U . . .
H9C H 0.768424 0.347644 0.701536 0.100 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.663(2) . ?
N1 C3 1.330(3) . ?
N1 C1 1.476(2) . ?
N1 C6 1.503(3) . ?
C1 C2 1.5311(19) . ?
C1 C2 1.5311(19) 12_655 ?
C1 H1 0.9800 . ?
C2 C2 1.536(3) 4_566 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.527(3) . ?
C4 C8 1.543(2) 12_655 ?
C4 C8 1.543(2) . ?
C4 C5 1.545(3) . ?
C5 C6 1.538(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.524(2) 12_655 ?
C6 C7 1.524(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.512(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
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
C3 N1 C1 126.71(18) . . ?
C3 N1 C6 115.05(16) . . ?
C1 N1 C6 118.24(16) . . ?
N1 C1 C2 112.63(11) . . ?
N1 C1 C2 112.63(11) . 12_655 ?
C2 C1 C2 111.88(17) . 12_655 ?
N1 C1 H1 106.4 . . ?
C2 C1 H1 106.4 . . ?
C2 C1 H1 106.4 12_655 . ?
C1 C2 C2 109.90(12) . 4_566 ?
C1 C2 H2A 109.7 . . ?
C2 C2 H2A 109.7 4_566 . ?
C1 C2 H2B 109.7 . . ?
C2 C2 H2B 109.7 4_566 . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C4 110.17(18) . . ?
N1 C3 S1 128.06(16) . . ?
C4 C3 S1 121.77(15) . . ?
C3 C4 C8 109.59(12) . 12_655 ?
C3 C4 C8 109.59(12) . . ?
C8 C4 C8 108.24(19) 12_655 . ?
C3 C4 C5 104.09(16) . . ?
C8 C4 C5 112.62(12) 12_655 . ?
C8 C4 C5 112.62(12) . . ?
C6 C5 C4 107.98(16) . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N1 C6 C7 109.91(12) . 12_655 ?
N1 C6 C7 109.91(12) . . ?
C7 C6 C7 110.8(2) 12_655 . ?
N1 C6 C5 102.71(16) . . ?
C7 C6 C5 111.62(12) 12_655 . ?
C7 C6 C5 111.61(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 115.88(14) . . ?
C9 C8 H8A 108.3 . . ?
C4 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C4 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 63.84(14) . . . . ?
C6 N1 C1 C2 -116.16(14) . . . . ?
C3 N1 C1 C2 -63.84(14) . . . 12_655 ?
C6 N1 C1 C2 116.16(14) . . . 12_655 ?
N1 C1 C2 C2 174.30(17) . . . 4_566 ?
C2 C1 C2 C2 -57.6(3) 12_655 . . 4_566 ?
C1 N1 C3 C4 180.000(1) . . . . ?
C6 N1 C3 C4 0.000(1) . . . . ?
C1 N1 C3 S1 0.000(1) . . . . ?
C6 N1 C3 S1 180.000(1) . . . . ?
N1 C3 C4 C8 -120.68(13) . . . 12_655 ?
S1 C3 C4 C8 59.32(13) . . . 12_655 ?
N1 C3 C4 C8 120.68(13) . . . . ?
S1 C3 C4 C8 -59.32(13) . . . . ?
N1 C3 C4 C5 0.000(1) . . . . ?
S1 C3 C4 C5 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C8 C4 C5 C6 118.63(12) 12_655 . . . ?
C8 C4 C5 C6 -118.63(12) . . . . ?
C3 N1 C6 C7 -118.90(13) . . . 12_655 ?
C1 N1 C6 C7 61.10(13) . . . 12_655 ?
C3 N1 C6 C7 118.90(13) . . . . ?
C1 N1 C6 C7 -61.10(13) . . . . ?
C3 N1 C6 C5 0.000(1) . . . . ?
C1 N1 C6 C5 180.000(1) . . . . ?
C4 C5 C6 N1 0.000(1) . . . . ?
C4 C5 C6 C7 117.70(14) . . . 12_655 ?
C4 C5 C6 C7 -117.70(14) . . . . ?
C3 C4 C8 C9 -56.6(2) . . . . ?
C8 C4 C8 C9 -176.10(12) 12_655 . . . ?
C5 C4 C8 C9 58.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B S1 0.97 2.78 3.4175(17) 123.6 . yes

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.039



####################################################################### 
# 
# 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_AJ2066
_database_code_depnum_ccdc_archive 'CCDC 2189383'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H27 F3 Li N O4 S'
_chemical_formula_sum            'C16 H27 F3 Li N O4 S'
_chemical_formula_weight         393.38

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'
Li Li -0.0003 0.0001 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.4316(6)
_cell_length_b                   17.5255(9)
_cell_length_c                   10.7728(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.125(5)
_cell_angle_gamma                90
_cell_volume                     2117.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    5823
_cell_measurement_theta_min      3.0120
_cell_measurement_theta_max      25.7330

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.226
_exptl_absorpt_coefficient_mu    0.196
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29912
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17333
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.648
_diffrn_reflns_theta_max         28.864
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4849
_reflns_number_gt                3430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²+0.3274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4849
_refine_ls_number_parameters     368
_refine_ls_number_restraints     855
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.6420(2) 0.51809(17) 0.3819(3) 0.0501(7) Uani 1 1 d . . . . .
N1 N 0.87605(11) 0.60970(8) 0.32341(13) 0.0446(3) Uani 1 1 d . . . . .
C1 C 0.76154(13) 0.60173(9) 0.31287(15) 0.0424(4) Uani 1 1 d . . . . .
C2 C 0.92109(16) 0.67429(11) 0.2519(2) 0.0649(6) Uani 1 1 d . . . . .
C4 C 0.70312(15) 0.66744(10) 0.23094(17) 0.0520(4) Uani 1 1 d . . . . .
C5 C 0.9906(2) 0.64113(19) 0.1583(2) 0.0996(9) Uani 1 1 d . . . . .
H5A H 0.942607 0.602736 0.107138 0.149 Uiso 1 1 calc R U . . .
H5B H 1.063416 0.617991 0.203855 0.149 Uiso 1 1 calc R U . . .
H5C H 1.010159 0.681427 0.104097 0.149 Uiso 1 1 calc R U . . .
C6 C 0.9980(3) 0.72818(14) 0.3422(3) 0.1046(10) Uani 1 1 d . . . . .
H6A H 1.020005 0.771508 0.295539 0.157 Uiso 1 1 calc R U . . .
H6B H 1.069420 0.701797 0.383831 0.157 Uiso 1 1 calc R U . . .
H6C H 0.953906 0.745864 0.405062 0.157 Uiso 1 1 calc R U . . .
C7 C 0.6423(2) 0.71684(13) 0.3163(3) 0.0874(8) Uani 1 1 d . . . . .
H7A H 0.603458 0.759705 0.268254 0.131 Uiso 1 1 calc R U . . .
H7B H 0.701469 0.735566 0.386625 0.131 Uiso 1 1 calc R U . . .
H7C H 0.583457 0.686696 0.348298 0.131 Uiso 1 1 calc R U . . .
C8 C 0.6091(2) 0.63922(15) 0.1222(2) 0.0814(7) Uani 1 1 d . . . . .
H8A H 0.644890 0.603840 0.071147 0.122 Uiso 1 1 calc R U . . .
H8B H 0.575671 0.682184 0.070445 0.122 Uiso 1 1 calc R U . . .
H8C H 0.546342 0.613544 0.155095 0.122 Uiso 1 1 calc R U . . .
C9 C 0.96518(13) 0.56035(9) 0.40566(15) 0.0421(4) Uani 1 1 d . . . . .
H9 H 1.045448 0.575491 0.392884 0.051 Uiso 1 1 calc R U . . .
C10 C 0.94737(15) 0.47659(9) 0.37041(15) 0.0460(4) Uani 1 1 d . . . . .
H10A H 0.954831 0.469427 0.282057 0.055 Uiso 1 1 calc R U . . .
H10B H 0.866997 0.460749 0.378625 0.055 Uiso 1 1 calc R U . . .
C11 C 1.03956(14) 0.42709(9) 0.45600(15) 0.0453(4) Uani 1 1 d . . . . .
H11A H 1.024145 0.373211 0.434525 0.054 Uiso 1 1 calc R U . . .
H11B H 1.119448 0.439630 0.441700 0.054 Uiso 1 1 calc R U . . .
C3 C 0.8012(7) 0.7047(7) 0.1725(10) 0.075(2) Uani 0.73(2) 1 d . . P A 1
H3A1 H 0.797245 0.760459 0.177937 0.090 Uiso 0.73(2) 1 calc R U P A 1
H3A2 H 0.793258 0.690145 0.083403 0.090 Uiso 0.73(2) 1 calc R U P A 1
C3' C 0.812(2) 0.7225(13) 0.222(3) 0.068(4) Uani 0.27(2) 1 d . . P A 2
H3B1 H 0.803311 0.743917 0.136541 0.082 Uiso 0.27(2) 1 calc R U P A 2
H3B2 H 0.816087 0.764480 0.282551 0.082 Uiso 0.27(2) 1 calc R U P A 2
S1 S 0.3519(5) 0.5381(3) 0.3417(6) 0.0789(17) Uani 0.356(9) 1 d D U P B 1
O1 O 0.4707(10) 0.5546(10) 0.3257(16) 0.064(2) Uani 0.356(9) 1 d D U P B 1
O2 O 0.2707(8) 0.5988(5) 0.3285(9) 0.074(2) Uani 0.356(9) 1 d D U P B 1
O3 O 0.3443(8) 0.4849(5) 0.4395(7) 0.0626(17) Uani 0.356(9) 1 d D U P B 1
C12 C 0.3045(11) 0.4656(7) 0.2280(12) 0.093(3) Uani 0.356(9) 1 d D U P B 1
F1 F 0.1858(10) 0.4748(12) 0.1837(15) 0.131(4) Uani 0.356(9) 1 d D U P B 1
F2 F 0.3464(8) 0.4015(4) 0.2867(17) 0.156(4) Uani 0.356(9) 1 d D U P B 1
F3 F 0.3497(8) 0.4735(9) 0.1318(11) 0.153(4) Uani 0.356(9) 1 d D U P B 1
S1' S 0.3497(2) 0.54055(10) 0.3341(2) 0.0417(5) Uani 0.644(9) 1 d D U P B 2
O1' O 0.4760(5) 0.5394(6) 0.3444(10) 0.081(2) Uani 0.644(9) 1 d D U P B 2
O2' O 0.2963(6) 0.6105(3) 0.2884(7) 0.1055(19) Uani 0.644(9) 1 d D U P B 2
O3' O 0.3090(4) 0.5128(4) 0.4417(4) 0.0839(15) Uani 0.644(9) 1 d D U P B 2
C12' C 0.2875(6) 0.4818(3) 0.1994(5) 0.0730(14) Uani 0.644(9) 1 d D U P B 2
F1' F 0.1751(5) 0.4599(6) 0.2017(7) 0.113(2) Uani 0.644(9) 1 d D U P B 2
F2' F 0.3462(4) 0.4153(3) 0.1985(5) 0.1231(16) Uani 0.644(9) 1 d D U P B 2
F3' F 0.2956(5) 0.5148(3) 0.0941(3) 0.1246(17) Uani 0.644(9) 1 d D U P B 2
O4 O 0.654(2) 0.4245(8) 0.2725(15) 0.063(3) Uani 0.273(9) 1 d D U P B 1
C13 C 0.6659(14) 0.4308(7) 0.1433(14) 0.066(3) Uani 0.273(9) 1 d D U P B 1
H13A H 0.719713 0.472672 0.132163 0.080 Uiso 0.273(9) 1 calc R U P B 1
H13B H 0.588139 0.439813 0.088656 0.080 Uiso 0.273(9) 1 calc R U P B 1
C14 C 0.7162(12) 0.3559(7) 0.1132(15) 0.094(3) Uani 0.273(9) 1 d D U P B 1
H14A H 0.803376 0.355418 0.137517 0.112 Uiso 0.273(9) 1 calc R U P B 1
H14B H 0.693062 0.343802 0.022971 0.112 Uiso 0.273(9) 1 calc R U P B 1
C15 C 0.660(2) 0.3017(8) 0.1928(19) 0.098(4) Uani 0.273(9) 1 d D U P B 1
H15A H 0.579187 0.287661 0.150694 0.118 Uiso 0.273(9) 1 calc R U P B 1
H15B H 0.708009 0.255246 0.211954 0.118 Uiso 0.273(9) 1 calc R U P B 1
C16 C 0.6590(17) 0.3468(8) 0.3080(15) 0.092(4) Uani 0.273(9) 1 d D U P B 1
H16A H 0.589280 0.333453 0.344100 0.110 Uiso 0.273(9) 1 calc R U P B 1
H16B H 0.731044 0.336541 0.371458 0.110 Uiso 0.273(9) 1 calc R U P B 1
O4' O 0.6512(9) 0.4163(3) 0.3072(5) 0.0636(12) Uani 0.727(9) 1 d D U P B 2
C13' C 0.6516(6) 0.4051(4) 0.1757(6) 0.0828(15) Uani 0.727(9) 1 d D U P B 2
H13C H 0.711031 0.438405 0.149003 0.099 Uiso 0.727(9) 1 calc R U P B 2
H13D H 0.573126 0.417571 0.125046 0.099 Uiso 0.727(9) 1 calc R U P B 2
C14' C 0.6805(9) 0.3247(4) 0.1573(6) 0.115(3) Uani 0.727(9) 1 d D U P B 2
H14C H 0.747951 0.320581 0.113637 0.138 Uiso 0.727(9) 1 calc R U P B 2
H14D H 0.611864 0.298021 0.107468 0.138 Uiso 0.727(9) 1 calc R U P B 2
C15' C 0.7114(5) 0.2927(3) 0.2857(5) 0.1166(18) Uani 0.727(9) 1 d D U P B 2
H15C H 0.798074 0.291786 0.314858 0.140 Uiso 0.727(9) 1 calc R U P B 2
H15D H 0.680671 0.240639 0.287560 0.140 Uiso 0.727(9) 1 calc R U P B 2
C16' C 0.6547(6) 0.3438(2) 0.3659(5) 0.0796(13) Uani 0.727(9) 1 d D U P B 2
H16C H 0.574071 0.326221 0.369491 0.096 Uiso 0.727(9) 1 calc R U P B 2
H16D H 0.701763 0.345856 0.452155 0.096 Uiso 0.727(9) 1 calc R U 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
Li1 O1' 1.900(7) . ?
Li1 O3 1.901(8) 3_666 ?
Li1 O3' 1.951(5) 3_666 ?
Li1 O4' 1.968(6) . ?
Li1 O1 2.039(13) . ?
Li1 O4 2.041(14) . ?
Li1 C1 2.227(3) . ?
N1 C1 1.2995(19) . ?
N1 C9 1.4910(19) . ?
N1 C2 1.514(2) . ?
C1 C4 1.524(2) . ?
C2 C3' 1.49(2) . ?
C2 C6 1.510(3) . ?
C2 C5 1.514(4) . ?
C2 C3 1.563(8) . ?
C4 C8 1.513(3) . ?
C4 C7 1.524(3) . ?
C4 C3 1.535(9) . ?
C4 C3' 1.59(2) . ?
C9 C11 1.518(2) 3_766 ?
C9 C10 1.520(2) . ?
C10 C11 1.529(2) . ?
S1 O2 1.401(8) . ?
S1 O3 1.422(8) . ?
S1 O1 1.431(10) . ?
S1 C12 1.775(11) . ?
C12 F3 1.252(13) . ?
C12 F2 1.332(12) . ?
C12 F1 1.358(12) . ?
S1' O2' 1.415(5) . ?
S1' O3' 1.416(4) . ?
S1' O1' 1.426(6) . ?
S1' C12' 1.809(6) . ?
C12' F3' 1.293(5) . ?
C12' F1' 1.346(8) . ?
C12' F2' 1.346(6) . ?
O4 C16 1.413(14) . ?
O4 C13 1.427(12) . ?
C13 C14 1.492(13) . ?
C14 C15 1.505(15) . ?
C15 C16 1.474(16) . ?
O4' C16' 1.416(5) . ?
O4' C13' 1.431(5) . ?
C13' C14' 1.470(8) . ?
C14' C15' 1.471(8) . ?
C15' C16' 1.478(7) . ?

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' Li1 O3' 110.4(3) . 3_666 ?
O3 Li1 O3' 19.0(2) 3_666 3_666 ?
O1' Li1 O4' 102.8(5) . . ?
O3' Li1 O4' 96.8(3) 3_666 . ?
O3 Li1 O1 101.3(5) 3_666 . ?
O3 Li1 O4 124.1(5) 3_666 . ?
O1 Li1 O4 104.5(8) . . ?
O1' Li1 C1 116.8(3) . . ?
O3 Li1 C1 114.8(3) 3_666 . ?
O3' Li1 C1 115.4(2) 3_666 . ?
O4' Li1 C1 112.1(3) . . ?
O1 Li1 C1 108.1(4) . . ?
O4 Li1 C1 102.7(5) . . ?
C1 N1 C9 123.43(12) . . ?
C1 N1 C2 118.14(13) . . ?
C9 N1 C2 118.39(12) . . ?
N1 C1 C4 106.90(13) . . ?
N1 C1 Li1 135.57(13) . . ?
C4 C1 Li1 117.52(13) . . ?
C3' C2 C6 98.3(10) . . ?
C3' C2 N1 100.5(9) . . ?
C6 C2 N1 110.67(17) . . ?
C3' C2 C5 126.7(11) . . ?
C6 C2 C5 110.7(2) . . ?
N1 C2 C5 108.97(18) . . ?
C6 C2 C3 118.6(5) . . ?
N1 C2 C3 100.7(3) . . ?
C5 C2 C3 106.5(5) . . ?
C8 C4 C1 111.60(16) . . ?
C8 C4 C7 108.33(19) . . ?
C1 C4 C7 106.24(15) . . ?
C8 C4 C3 106.7(5) . . ?
C1 C4 C3 106.6(3) . . ?
C7 C4 C3 117.4(5) . . ?
C8 C4 C3' 126.7(10) . . ?
C1 C4 C3' 103.5(8) . . ?
C7 C4 C3' 98.4(10) . . ?
N1 C9 C11 110.46(13) . 3_766 ?
N1 C9 C10 111.62(13) . . ?
C11 C9 C10 110.92(13) 3_766 . ?
C9 C10 C11 110.71(13) . . ?
C9 C11 C10 111.02(13) 3_766 . ?
C4 C3 C2 105.2(4) . . ?
C2 C3' C4 106.0(13) . . ?
O2 S1 O3 116.1(6) . . ?
O2 S1 O1 117.3(8) . . ?
O3 S1 O1 114.6(8) . . ?
O2 S1 C12 111.4(6) . . ?
O3 S1 C12 89.3(6) . . ?
O1 S1 C12 103.4(9) . . ?
S1 O1 Li1 141.3(11) . . ?
S1 O3 Li1 139.7(6) . 3_666 ?
F3 C12 F2 108.5(11) . . ?
F3 C12 F1 103.9(12) . . ?
F2 C12 F1 120.7(14) . . ?
F3 C12 S1 111.9(9) . . ?
F2 C12 S1 104.0(8) . . ?
F1 C12 S1 108.0(10) . . ?
O2' S1' O3' 113.2(3) . . ?
O2' S1' O1' 113.7(4) . . ?
O3' S1' O1' 114.8(4) . . ?
O2' S1' C12' 97.9(4) . . ?
O3' S1' C12' 108.7(3) . . ?
O1' S1' C12' 106.9(5) . . ?
S1' O1' Li1 166.9(7) . . ?
F3' C12' F1' 111.9(5) . . ?
F3' C12' F2' 105.1(5) . . ?
F1' C12' F2' 103.4(6) . . ?
F3' C12' S1' 111.5(4) . . ?
F1' C12' S1' 112.2(4) . . ?
F2' C12' S1' 112.3(4) . . ?
C16 O4 C13 109.5(10) . . ?
C16 O4 Li1 128.4(10) . . ?
C13 O4 Li1 122.1(9) . . ?
O4 C13 C14 104.8(10) . . ?
C13 C14 C15 102.0(11) . . ?
C16 C15 C14 102.4(12) . . ?
O4 C16 C15 107.1(11) . . ?
C16' O4' C13' 108.3(4) . . ?
C16' O4' Li1 129.0(3) . . ?
C13' O4' Li1 122.6(4) . . ?
O4' C13' C14' 108.0(5) . . ?
C13' C14' C15' 104.9(5) . . ?
C14' C15' C16' 105.4(4) . . ?
O4' C16' C15' 105.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C4 174.61(15) . . . . ?
C2 N1 C1 C4 -3.2(2) . . . . ?
C9 N1 C1 Li1 -6.2(3) . . . . ?
C2 N1 C1 Li1 176.00(18) . . . . ?
C1 N1 C2 C3' 16.6(11) . . . . ?
C9 N1 C2 C3' -161.3(11) . . . . ?
C1 N1 C2 C6 119.7(2) . . . . ?
C9 N1 C2 C6 -58.2(2) . . . . ?
C1 N1 C2 C5 -118.35(19) . . . . ?
C9 N1 C2 C5 63.8(2) . . . . ?
C1 N1 C2 C3 -6.6(6) . . . . ?
C9 N1 C2 C3 175.5(5) . . . . ?
N1 C1 C4 C8 128.13(18) . . . . ?
Li1 C1 C4 C8 -51.2(2) . . . . ?
N1 C1 C4 C7 -113.99(18) . . . . ?
Li1 C1 C4 C7 66.7(2) . . . . ?
N1 C1 C4 C3 11.9(6) . . . . ?
Li1 C1 C4 C3 -167.4(6) . . . . ?
N1 C1 C4 C3' -10.9(11) . . . . ?
Li1 C1 C4 C3' 169.7(11) . . . . ?
C1 N1 C9 C11 -66.05(19) . . . 3_766 ?
C2 N1 C9 C11 111.70(17) . . . 3_766 ?
C1 N1 C9 C10 57.9(2) . . . . ?
C2 N1 C9 C10 -124.40(17) . . . . ?
N1 C9 C10 C11 -179.93(13) . . . . ?
C11 C9 C10 C11 -56.29(19) 3_766 . . . ?
C9 C10 C11 C9 56.35(19) . . . 3_766 ?
C8 C4 C3 C2 -135.1(6) . . . . ?
C1 C4 C3 C2 -15.7(9) . . . . ?
C7 C4 C3 C2 103.2(7) . . . . ?
C6 C2 C3 C4 -107.7(7) . . . . ?
N1 C2 C3 C4 13.2(8) . . . . ?
C5 C2 C3 C4 126.8(6) . . . . ?
C6 C2 C3' C4 -134.3(13) . . . . ?
N1 C2 C3' C4 -21.3(16) . . . . ?
C5 C2 C3' C4 102.0(14) . . . . ?
C8 C4 C3' C2 -109.6(13) . . . . ?
C1 C4 C3' C2 20.9(17) . . . . ?
C7 C4 C3' C2 129.9(14) . . . . ?
O2 S1 O1 Li1 151.9(15) . . . . ?
O3 S1 O1 Li1 10(2) . . . . ?
C12 S1 O1 Li1 -85.0(18) . . . . ?
O2 S1 O3 Li1 -60.3(11) . . . 3_666 ?
O1 S1 O3 Li1 81.7(13) . . . 3_666 ?
C12 S1 O3 Li1 -173.9(9) . . . 3_666 ?
O2 S1 C12 F3 94.5(12) . . . . ?
O3 S1 C12 F3 -147.6(11) . . . . ?
O1 S1 C12 F3 -32.5(13) . . . . ?
O2 S1 C12 F2 -148.6(9) . . . . ?
O3 S1 C12 F2 -30.7(9) . . . . ?
O1 S1 C12 F2 84.4(11) . . . . ?
O2 S1 C12 F1 -19.3(16) . . . . ?
O3 S1 C12 F1 98.6(14) . . . . ?
O1 S1 C12 F1 -146.2(15) . . . . ?
O2' S1' O1' Li1 164(3) . . . . ?
O3' S1' O1' Li1 31(4) . . . . ?
C12' S1' O1' Li1 -90(4) . . . . ?
O3' Li1 O1' S1' -40(4) 3_666 . . . ?
O4' Li1 O1' S1' 63(4) . . . . ?
C1 Li1 O1' S1' -174(3) . . . . ?
O2' S1' O3' Li1 -121.9(9) . . . 3_666 ?
O1' S1' O3' Li1 10.8(10) . . . 3_666 ?
C12' S1' O3' Li1 130.4(8) . . . 3_666 ?
O2' S1' C12' F3' 45.7(6) . . . . ?
O3' S1' C12' F3' 163.5(6) . . . . ?
O1' S1' C12' F3' -72.0(6) . . . . ?
O2' S1' C12' F1' -80.8(7) . . . . ?
O3' S1' C12' F1' 37.1(8) . . . . ?
O1' S1' C12' F1' 161.5(7) . . . . ?
O2' S1' C12' F2' 163.3(6) . . . . ?
O3' S1' C12' F2' -78.9(6) . . . . ?
O1' S1' C12' F2' 45.6(7) . . . . ?
C16 O4 C13 C14 -18(2) . . . . ?
Li1 O4 C13 C14 159.8(13) . . . . ?
O4 C13 C14 C15 33.7(19) . . . . ?
C13 C14 C15 C16 -37(2) . . . . ?
C13 O4 C16 C15 -6(2) . . . . ?
Li1 O4 C16 C15 176.5(17) . . . . ?
C14 C15 C16 O4 27(2) . . . . ?
C16' O4' C13' C14' -11.6(10) . . . . ?
Li1 O4' C13' C14' 170.1(7) . . . . ?
O4' C13' C14' C15' -6.9(9) . . . . ?
C13' C14' C15' C16' 21.9(8) . . . . ?
C13' O4' C16' C15' 25.3(9) . . . . ?
Li1 O4' C16' C15' -156.6(7) . . . . ?
C14' C15' C16' O4' -29.2(8) . . . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.039



####################################################################### 
# 
# 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_MK755
_database_code_depnum_ccdc_archive 'CCDC 2190724'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-07-16 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H38 N2 S2'
_chemical_formula_sum            'C22 H38 N2 S2'
_chemical_formula_weight         394.66

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.2307(7)
_cell_length_b                   7.8541(6)
_cell_length_c                   15.9582(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.261(3)
_cell_angle_gamma                90
_cell_volume                     1138.45(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8562
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.37

_exptl_crystal_description       CUBIC
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  0.8618
_exptl_crystal_size_rad          0.1590
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15963
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         24.454
_diffrn_reflns_theta_full        24.454
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1859
_reflns_number_gt                1670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+0.6094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1859
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.76822(7) 0.61967(6) 0.35060(4) 0.0608(3) Uani 1 1 d . . . . .
N1 N 0.68051(15) 0.31461(18) 0.40126(9) 0.0351(4) Uani 1 1 d . . . . .
C1 C 0.57978(19) 0.3782(2) 0.45682(10) 0.0350(4) Uani 1 1 d . . . . .
H1 H 0.540893 0.277125 0.481221 0.042 Uiso 1 1 calc R U . . .
C2 C 0.76151(19) 0.4081(2) 0.35785(11) 0.0390(4) Uani 1 1 d . . . . .
C3 C 0.85757(19) 0.2922(2) 0.31384(11) 0.0391(4) Uani 1 1 d . . . . .
C4 C 0.8025(3) 0.1137(2) 0.32888(15) 0.0556(6) Uani 1 1 d . . . . .
H4A H 0.749266 0.066854 0.276001 0.067 Uiso 1 1 calc R U . . .
H4B H 0.885012 0.039453 0.349746 0.067 Uiso 1 1 calc R U . . .
C5 C 0.7011(2) 0.1260(2) 0.39438(11) 0.0372(4) Uani 1 1 d . . . . .
C6 C 0.7706(3) 0.0538(3) 0.48063(14) 0.0622(6) Uani 1 1 d . . . . .
H6A H 0.863263 0.108927 0.500184 0.093 Uiso 1 1 calc R U . . .
H6B H 0.786150 -0.066335 0.475403 0.093 Uiso 1 1 calc R U . . .
H6C H 0.706227 0.073104 0.520751 0.093 Uiso 1 1 calc R U . . .
C7 C 0.5546(2) 0.0399(3) 0.36184(16) 0.0615(6) Uani 1 1 d . . . . .
H7A H 0.491163 0.052932 0.402993 0.092 Uiso 1 1 calc R U . . .
H7B H 0.570508 -0.078991 0.352901 0.092 Uiso 1 1 calc R U . . .
H7C H 0.509470 0.091397 0.309049 0.092 Uiso 1 1 calc R U . . .
C8 C 1.0185(2) 0.3188(3) 0.35420(19) 0.0738(7) Uani 1 1 d . . . . .
H8A H 1.079461 0.244574 0.327601 0.111 Uiso 1 1 calc R U . . .
H8B H 1.031778 0.293715 0.413950 0.111 Uiso 1 1 calc R U . . .
H8C H 1.045739 0.434998 0.346453 0.111 Uiso 1 1 calc R U . . .
C9 C 0.8376(3) 0.3323(3) 0.21915(14) 0.0670(7) Uani 1 1 d . . . . .
H9A H 0.902617 0.262190 0.193308 0.101 Uiso 1 1 calc R U . . .
H9B H 0.860071 0.450066 0.211593 0.101 Uiso 1 1 calc R U . . .
H9C H 0.737584 0.309999 0.192834 0.101 Uiso 1 1 calc R U . . .
C10 C 0.4467(2) 0.4724(2) 0.40778(11) 0.0407(4) Uani 1 1 d . . . . .
H10A H 0.396645 0.401047 0.362009 0.049 Uiso 1 1 calc R U . . .
H10B H 0.478749 0.575357 0.382883 0.049 Uiso 1 1 calc R U . . .
C11 C 0.34099(19) 0.5181(2) 0.46799(11) 0.0408(4) Uani 1 1 d . . . . .
H11A H 0.259151 0.583434 0.437399 0.049 Uiso 1 1 calc R U . . .
H11B H 0.301938 0.414691 0.488661 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.6675(19) . ?
N1 C2 1.328(2) . ?
N1 C1 1.481(2) . ?
N1 C5 1.500(2) . ?
C1 C11 1.525(2) 3_666 ?
C1 C10 1.526(2) . ?
C2 C3 1.526(2) . ?
C3 C9 1.522(3) . ?
C3 C8 1.525(3) . ?
C3 C4 1.525(3) . ?
C4 C5 1.525(3) . ?
C5 C7 1.519(3) . ?
C5 C6 1.521(3) . ?
C10 C11 1.529(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C1 126.71(14) . . ?
C2 N1 C5 114.67(14) . . ?
C1 N1 C5 118.57(13) . . ?
N1 C1 C11 112.76(14) . 3_666 ?
N1 C1 C10 113.00(14) . . ?
C11 C1 C10 111.96(14) 3_666 . ?
N1 C2 C3 109.73(15) . . ?
N1 C2 S1 128.22(14) . . ?
C3 C2 S1 122.04(13) . . ?
C9 C3 C8 109.11(19) . . ?
C9 C3 C4 111.20(17) . . ?
C8 C3 C4 112.75(19) . . ?
C9 C3 C2 110.85(16) . . ?
C8 C3 C2 109.03(16) . . ?
C4 C3 C2 103.80(14) . . ?
C5 C4 C3 108.18(14) . . ?
N1 C5 C7 110.35(15) . . ?
N1 C5 C6 109.92(15) . . ?
C7 C5 C6 110.46(18) . . ?
N1 C5 C4 102.37(13) . . ?
C7 C5 C4 110.80(17) . . ?
C6 C5 C4 112.68(18) . . ?
C1 C10 C11 109.71(14) . . ?
C1 C11 C10 110.47(15) 3_666 . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_MK756
_database_code_depnum_ccdc_archive 'CCDC 2189389'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H46 N2 S2'
_chemical_formula_sum            'C28 H46 N2 S2'
_chemical_formula_weight         474.79

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.1244(5)
_cell_length_b                   12.4798(8)
_cell_length_c                   17.3975(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.516(2)
_cell_angle_gamma                90
_cell_volume                     1327.21(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8218
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      21.14

_exptl_crystal_description       CUBIC
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   SPHERE
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  0.8617
_exptl_crystal_size_rad          0.0810
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16670
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         21.183
_diffrn_reflns_theta_full        21.183
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1458
_reflns_number_gt                1349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+0.6744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1458
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68342(10) 0.54226(4) 0.29485(3) 0.0550(2) Uani 1 1 d . . . . .
N1 N 0.4644(2) 0.38091(11) 0.35758(8) 0.0310(4) Uani 1 1 d . . . . .
C2 C 0.5438(3) 0.42779(14) 0.29677(10) 0.0331(5) Uani 1 1 d . . . . .
C3 C 0.4810(3) 0.36288(14) 0.22418(9) 0.0313(4) Uani 1 1 d . . . . .
C4 C 0.3915(3) 0.25808(15) 0.25598(10) 0.0445(5) Uani 1 1 d . . . . .
H4A H 0.254618 0.239248 0.228275 0.053 Uiso 1 1 calc R U . . .
H4B H 0.494994 0.200294 0.249926 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3554(3) 0.27532(14) 0.34128(10) 0.0325(4) Uani 1 1 d . . . . .
C10 C 0.3083(3) 0.42752(16) 0.17658(11) 0.0470(5) Uani 1 1 d . . . . .
H10A H 0.179454 0.435457 0.205847 0.056 Uiso 1 1 calc R U . . .
H10B H 0.365328 0.498581 0.167375 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2427(4) 0.37489(19) 0.09949(12) 0.0585(6) Uani 1 1 d . . . . .
H13A H 0.170870 0.307099 0.108301 0.070 Uiso 1 1 calc R U . . .
H13B H 0.139958 0.420656 0.070295 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4416(4) 0.35596(19) 0.05383(11) 0.0606(6) Uani 1 1 d . . . . .
H14A H 0.397735 0.319780 0.006004 0.073 Uiso 1 1 calc R U . . .
H14B H 0.506054 0.424244 0.041220 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6092(3) 0.28868(17) 0.09926(11) 0.0485(5) Uani 1 1 d . . . . .
H12A H 0.736864 0.279036 0.069623 0.058 Uiso 1 1 calc R U . . .
H12B H 0.548234 0.218548 0.108834 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6764(3) 0.34240(16) 0.17549(10) 0.0411(5) Uani 1 1 d . . . . .
H11A H 0.747481 0.410020 0.165536 0.049 Uiso 1 1 calc R U . . .
H11B H 0.781382 0.297234 0.204197 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1141(3) 0.28134(17) 0.35691(12) 0.0483(5) Uani 1 1 d . . . . .
H9A H 0.099258 0.292291 0.410958 0.072 Uiso 1 1 calc R U . . .
H9B H 0.043298 0.215603 0.341143 0.072 Uiso 1 1 calc R U . . .
H9C H 0.047324 0.339941 0.328483 0.072 Uiso 1 1 calc R U . . .
C8 C 0.4694(3) 0.18864(15) 0.39062(12) 0.0505(6) Uani 1 1 d . . . . .
H8A H 0.622981 0.188811 0.382353 0.076 Uiso 1 1 calc R U . . .
H8B H 0.408474 0.119980 0.376649 0.076 Uiso 1 1 calc R U . . .
H8C H 0.448701 0.202516 0.443960 0.076 Uiso 1 1 calc R U . . .
C1 C 0.4625(3) 0.42534(14) 0.43649(9) 0.0333(5) Uani 1 1 d . . . . .
H1 H 0.385552 0.372589 0.466612 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6894(3) 0.43752(16) 0.47678(10) 0.0396(5) Uani 1 1 d . . . . .
H6A H 0.771836 0.490995 0.450316 0.048 Uiso 1 1 calc R U . . .
H6B H 0.767420 0.370002 0.475132 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3305(3) 0.52871(15) 0.43968(10) 0.0390(5) Uani 1 1 d . . . . .
H7A H 0.185880 0.517777 0.415004 0.047 Uiso 1 1 calc R U . . .
H7B H 0.402240 0.584913 0.412111 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.6663(18) . ?
N1 C2 1.327(2) . ?
N1 C1 1.481(2) . ?
N1 C5 1.496(2) . ?
C2 C3 1.529(2) . ?
C3 C11 1.530(2) . ?
C3 C10 1.532(3) . ?
C3 C4 1.534(3) . ?
C4 C5 1.529(2) . ?
C5 C9 1.521(3) . ?
C5 C8 1.524(3) . ?
C10 C13 1.525(3) . ?
C13 C14 1.513(3) . ?
C14 C12 1.511(3) . ?
C12 C11 1.520(3) . ?
C1 C7 1.525(2) . ?
C1 C6 1.525(2) . ?
C6 C7 1.525(2) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C1 126.71(14) . . ?
C2 N1 C5 114.72(14) . . ?
C1 N1 C5 118.46(13) . . ?
N1 C2 C3 109.80(15) . . ?
N1 C2 S1 127.41(13) . . ?
C3 C2 S1 122.75(13) . . ?
C2 C3 C11 112.34(14) . . ?
C2 C3 C10 107.32(14) . . ?
C11 C3 C10 109.05(15) . . ?
C2 C3 C4 103.36(14) . . ?
C11 C3 C4 111.48(15) . . ?
C10 C3 C4 113.18(16) . . ?
C5 C4 C3 107.82(14) . . ?
N1 C5 C9 110.46(14) . . ?
N1 C5 C8 109.56(14) . . ?
C9 C5 C8 110.56(16) . . ?
N1 C5 C4 102.62(13) . . ?
C9 C5 C4 112.36(15) . . ?
C8 C5 C4 111.00(15) . . ?
C13 C10 C3 112.61(16) . . ?
C14 C13 C10 110.60(18) . . ?
C12 C14 C13 110.80(17) . . ?
C14 C12 C11 110.50(17) . . ?
C12 C11 C3 112.19(15) . . ?
N1 C1 C7 112.63(14) . . ?
N1 C1 C6 113.86(14) . . ?
C7 C1 C6 111.65(14) . . ?
C1 C6 C7 109.98(14) . 3_666 ?
C1 C7 C6 109.99(15) . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C2 C3 -171.07(15) . . . . ?
C5 N1 C2 C3 5.1(2) . . . . ?
C1 N1 C2 S1 6.7(3) . . . . ?
C5 N1 C2 S1 -177.13(13) . . . . ?
N1 C2 C3 C11 -131.49(16) . . . . ?
S1 C2 C3 C11 50.7(2) . . . . ?
N1 C2 C3 C10 108.66(17) . . . . ?
S1 C2 C3 C10 -69.20(19) . . . . ?
N1 C2 C3 C4 -11.20(19) . . . . ?
S1 C2 C3 C4 170.95(14) . . . . ?
C2 C3 C4 C5 12.96(19) . . . . ?
C11 C3 C4 C5 133.84(16) . . . . ?
C10 C3 C4 C5 -102.80(18) . . . . ?
C2 N1 C5 C9 -116.69(17) . . . . ?
C1 N1 C5 C9 59.85(19) . . . . ?
C2 N1 C5 C8 121.28(17) . . . . ?
C1 N1 C5 C8 -62.18(19) . . . . ?
C2 N1 C5 C4 3.28(19) . . . . ?
C1 N1 C5 C4 179.83(15) . . . . ?
C3 C4 C5 N1 -10.22(19) . . . . ?
C3 C4 C5 C9 108.43(18) . . . . ?
C3 C4 C5 C8 -127.18(17) . . . . ?
C2 C3 C10 C13 176.03(17) . . . . ?
C11 C3 C10 C13 54.1(2) . . . . ?
C4 C3 C10 C13 -70.6(2) . . . . ?
C3 C10 C13 C14 -55.9(2) . . . . ?
C10 C13 C14 C12 56.8(2) . . . . ?
C13 C14 C12 C11 -57.7(2) . . . . ?
C14 C12 C11 C3 57.6(2) . . . . ?
C2 C3 C11 C12 -173.71(16) . . . . ?
C10 C3 C11 C12 -54.9(2) . . . . ?
C4 C3 C11 C12 70.8(2) . . . . ?
C2 N1 C1 C7 61.5(2) . . . . ?
C5 N1 C1 C7 -114.56(17) . . . . ?
C2 N1 C1 C6 -66.9(2) . . . . ?
C5 N1 C1 C6 117.02(17) . . . . ?
N1 C1 C6 C7 -173.48(15) . . . 3_666 ?
C7 C1 C6 C7 57.6(2) . . . 3_666 ?
N1 C1 C7 C6 172.82(15) . . . 3_666 ?
C6 C1 C7 C6 -57.6(2) . . . 3_666 ?

_refine_diff_density_max         0.161
_refine_diff_density_min         -0.112
_refine_diff_density_rms         0.029



####################################################################### 
# 
# 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_AJ2045
_database_code_depnum_ccdc_archive 'CCDC 2189384'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H31 F3 Li N O4 S'
_chemical_formula_sum            'C18 H31 F3 Li N O4 S'
_chemical_formula_weight         421.44

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.8035(3)
_cell_length_b                   11.8153(2)
_cell_length_c                   16.7982(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.459(2)
_cell_angle_gamma                90
_cell_volume                     2268.51(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    11619
_cell_measurement_theta_min      2.9680
_cell_measurement_theta_max      28.8620

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50755
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33844
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         29.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5483
_reflns_number_gt                4249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+0.4435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0080(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5483
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.8187(2) 0.5950(2) 0.49221(15) 0.0414(5) Uani 1 1 d . . . . .
N1 N 0.63164(11) 0.67987(11) 0.59347(8) 0.0421(3) Uani 1 1 d . . . . .
C1 C 0.73324(12) 0.68810(12) 0.57730(9) 0.0396(3) Uani 1 1 d . . . . .
C2 C 0.79922(15) 0.78274(14) 0.63085(12) 0.0537(4) Uani 1 1 d . . . . .
C3 C 0.71670(18) 0.82830(19) 0.68175(14) 0.0710(6) Uani 1 1 d . . . . .
H3A H 0.752693 0.819523 0.740657 0.085 Uiso 1 1 calc R U . . .
H3B H 0.700304 0.908749 0.670093 0.085 Uiso 1 1 calc R U . . .
C4 C 0.60278(16) 0.75866(18) 0.65670(12) 0.0646(5) Uani 1 1 d . . . . .
C5 C 0.8322(2) 0.87301(16) 0.57435(16) 0.0757(6) Uani 1 1 d . . . . .
H5A H 0.874449 0.934146 0.608732 0.091 Uiso 1 1 calc R U . . .
H5B H 0.885861 0.838826 0.545170 0.091 Uiso 1 1 calc R U . . .
C6 C 0.7293(3) 0.9244(2) 0.51108(19) 0.1004(9) Uani 1 1 d . . . . .
H6A H 0.683139 0.864345 0.479222 0.151 Uiso 1 1 calc R U . . .
H6B H 0.758507 0.973987 0.474702 0.151 Uiso 1 1 calc R U . . .
H6C H 0.680921 0.967445 0.539089 0.151 Uiso 1 1 calc R U . . .
C7 C 0.91432(17) 0.73419(18) 0.68527(14) 0.0693(6) Uani 1 1 d . . . . .
H7A H 0.963559 0.710045 0.649268 0.083 Uiso 1 1 calc R U . . .
H7B H 0.955715 0.795413 0.720019 0.083 Uiso 1 1 calc R U . . .
C8 C 0.9025(2) 0.6361(2) 0.74007(16) 0.0902(7) Uani 1 1 d . . . . .
H8A H 0.859655 0.660162 0.779397 0.135 Uiso 1 1 calc R U . . .
H8B H 0.979713 0.610066 0.769202 0.135 Uiso 1 1 calc R U . . .
H8C H 0.860695 0.574847 0.706845 0.135 Uiso 1 1 calc R U . . .
C9 C 0.4974(2) 0.8311(2) 0.61675(19) 0.0937(9) Uani 1 1 d . . . . .
H9A H 0.512325 0.870337 0.569656 0.140 Uiso 1 1 calc R U . . .
H9B H 0.483627 0.886091 0.656205 0.140 Uiso 1 1 calc R U . . .
H9C H 0.429013 0.783230 0.598910 0.140 Uiso 1 1 calc R U . . .
C10 C 0.5793(2) 0.6893(3) 0.72718(14) 0.0920(9) Uani 1 1 d . . . . .
H10A H 0.509969 0.643321 0.707123 0.138 Uiso 1 1 calc R U . . .
H10B H 0.567138 0.739778 0.769839 0.138 Uiso 1 1 calc R U . . .
H10C H 0.645814 0.640643 0.749524 0.138 Uiso 1 1 calc R U . . .
C11 C 0.54279(12) 0.59514(13) 0.55424(9) 0.0387(3) Uani 1 1 d . . . . .
C12 C 0.50607(13) 0.61144(13) 0.46163(9) 0.0418(3) Uani 1 1 d . . . . .
H12A H 0.574409 0.603368 0.438843 0.050 Uiso 1 1 calc R U . . .
H12B H 0.474382 0.687835 0.448925 0.050 Uiso 1 1 calc R U . . .
C13 C 0.41336(13) 0.52393(13) 0.42233(9) 0.0424(3) Uani 1 1 d . . . . .
H13A H 0.341916 0.537386 0.440631 0.051 Uiso 1 1 calc R U . . .
H13B H 0.394187 0.532063 0.362396 0.051 Uiso 1 1 calc R U . . .
H11 H 0.4774(15) 0.6103(14) 0.5757(10) 0.042(4) Uiso 1 1 d . . . . .
S1 S 0.93125(3) 0.36208(3) 0.54483(2) 0.03955(13) Uani 1 1 d . . . . .
O1 O 1.02249(10) 0.35129(10) 0.50272(8) 0.0548(3) Uani 1 1 d . . . . .
O2 O 0.83522(10) 0.43133(10) 0.50218(9) 0.0615(3) Uani 1 1 d . . . . .
O3 O 0.96876(13) 0.37920(13) 0.63089(8) 0.0702(4) Uani 1 1 d . . . . .
C14 C 0.86591(16) 0.22228(14) 0.53322(11) 0.0528(4) Uani 1 1 d . . . . .
F1 F 0.94261(13) 0.14585(9) 0.57062(10) 0.0895(4) Uani 1 1 d . . . . .
F2 F 0.82900(13) 0.19317(12) 0.45546(8) 0.0899(4) Uani 1 1 d . . . . .
F3 F 0.77546(11) 0.21629(10) 0.56645(8) 0.0773(4) Uani 1 1 d . . . . .
O4 O 0.74188(11) 0.60259(12) 0.37333(7) 0.0588(3) Uani 1 1 d . . . . .
C15 C 0.7478(3) 0.5108(2) 0.31924(14) 0.0941(8) Uani 1 1 d . . . . .
H15A H 0.691741 0.451419 0.323824 0.113 Uiso 1 1 calc R U . . .
H15B H 0.826550 0.478033 0.332221 0.113 Uiso 1 1 calc R U . . .
C16 C 0.7182(4) 0.5601(4) 0.23569(16) 0.1278(13) Uani 1 1 d . . . . .
H16A H 0.765192 0.524887 0.201864 0.153 Uiso 1 1 calc R U . . .
H16B H 0.635243 0.548234 0.209022 0.153 Uiso 1 1 calc R U . . .
C17 C 0.7445(3) 0.6819(3) 0.24601(16) 0.1025(10) Uani 1 1 d . . . . .
H17A H 0.823537 0.698040 0.240428 0.123 Uiso 1 1 calc R U . . .
H17B H 0.688160 0.726406 0.205222 0.123 Uiso 1 1 calc R U . . .
C18 C 0.7346(2) 0.7073(2) 0.32950(14) 0.0797(6) Uani 1 1 d . . . . .
H18A H 0.797925 0.758056 0.357108 0.096 Uiso 1 1 calc R U . . .
H18B H 0.659719 0.744583 0.327435 0.096 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O2 1.947(3) . ?
Li1 O1 1.960(3) 3_766 ?
Li1 O4 1.978(3) . ?
Li1 C1 2.234(3) . ?
N1 C1 1.2977(18) . ?
N1 C11 1.4804(17) . ?
N1 C4 1.5137(19) . ?
C1 C2 1.522(2) . ?
C2 C5 1.541(3) . ?
C2 C3 1.545(3) . ?
C2 C7 1.546(3) . ?
C3 C4 1.543(3) . ?
C4 C10 1.521(3) . ?
C4 C9 1.521(3) . ?
C5 C6 1.525(4) . ?
C7 C8 1.508(3) . ?
C11 C13 1.517(2) 3_666 ?
C11 C12 1.519(2) . ?
C12 C13 1.5302(19) . ?
S1 O3 1.4168(13) . ?
S1 O1 1.4342(12) . ?
S1 O2 1.4359(12) . ?
S1 C14 1.8128(17) . ?
C14 F2 1.315(2) . ?
C14 F1 1.321(2) . ?
C14 F3 1.324(2) . ?
O4 C15 1.428(3) . ?
O4 C18 1.432(3) . ?
C15 C16 1.479(4) . ?
C16 C17 1.473(5) . ?
C17 C18 1.467(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Li1 O1 104.11(12) . 3_766 ?
O2 Li1 O4 98.20(13) . . ?
O1 Li1 O4 102.80(12) 3_766 . ?
O2 Li1 C1 119.04(13) . . ?
O1 Li1 C1 113.11(13) 3_766 . ?
O4 Li1 C1 117.20(13) . . ?
C1 N1 C11 123.13(12) . . ?
C1 N1 C4 118.84(12) . . ?
C11 N1 C4 118.02(12) . . ?
N1 C1 C2 107.13(12) . . ?
N1 C1 Li1 133.29(12) . . ?
C2 C1 Li1 119.58(12) . . ?
C1 C2 C5 108.37(15) . . ?
C1 C2 C3 106.43(13) . . ?
C5 C2 C3 113.00(17) . . ?
C1 C2 C7 108.74(14) . . ?
C5 C2 C7 107.54(16) . . ?
C3 C2 C7 112.61(17) . . ?
C4 C3 C2 106.87(13) . . ?
N1 C4 C10 109.36(17) . . ?
N1 C4 C9 109.83(16) . . ?
C10 C4 C9 111.0(2) . . ?
N1 C4 C3 100.72(13) . . ?
C10 C4 C3 113.00(18) . . ?
C9 C4 C3 112.40(19) . . ?
C6 C5 C2 115.17(19) . . ?
C8 C7 C2 116.41(18) . . ?
N1 C11 C13 110.73(12) . 3_666 ?
N1 C11 C12 111.06(12) . . ?
C13 C11 C12 112.01(12) 3_666 . ?
C11 C12 C13 110.27(12) . . ?
C11 C13 C12 110.73(12) 3_666 . ?
O3 S1 O1 115.73(9) . . ?
O3 S1 O2 115.75(9) . . ?
O1 S1 O2 113.64(8) . . ?
O3 S1 C14 104.83(8) . . ?
O1 S1 C14 102.57(8) . . ?
O2 S1 C14 101.77(8) . . ?
S1 O1 Li1 141.02(11) . 3_766 ?
S1 O2 Li1 131.19(11) . . ?
F2 C14 F1 108.13(16) . . ?
F2 C14 F3 107.62(15) . . ?
F1 C14 F3 106.97(14) . . ?
F2 C14 S1 111.81(12) . . ?
F1 C14 S1 110.43(12) . . ?
F3 C14 S1 111.68(13) . . ?
C15 O4 C18 109.61(17) . . ?
C15 O4 Li1 121.67(16) . . ?
C18 O4 Li1 120.79(15) . . ?
O4 C15 C16 105.5(3) . . ?
C17 C16 C15 106.3(2) . . ?
C18 C17 C16 104.4(2) . . ?
O4 C18 C17 107.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 C1 C2 -178.87(14) . . . . ?
C4 N1 C1 C2 -0.2(2) . . . . ?
C11 N1 C1 Li1 1.0(3) . . . . ?
C4 N1 C1 Li1 179.70(16) . . . . ?
N1 C1 C2 C5 -121.69(16) . . . . ?
Li1 C1 C2 C5 58.4(2) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
Li1 C1 C2 C3 -179.80(15) . . . . ?
N1 C1 C2 C7 121.69(16) . . . . ?
Li1 C1 C2 C7 -58.2(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C5 C2 C3 C4 118.8(2) . . . . ?
C7 C2 C3 C4 -119.07(19) . . . . ?
C1 N1 C4 C10 -119.02(18) . . . . ?
C11 N1 C4 C10 59.7(2) . . . . ?
C1 N1 C4 C9 118.92(19) . . . . ?
C11 N1 C4 C9 -62.3(2) . . . . ?
C1 N1 C4 C3 0.2(2) . . . . ?
C11 N1 C4 C3 178.93(16) . . . . ?
C2 C3 C4 N1 -0.1(2) . . . . ?
C2 C3 C4 C10 116.5(2) . . . . ?
C2 C3 C4 C9 -116.9(2) . . . . ?
C1 C2 C5 C6 58.1(2) . . . . ?
C3 C2 C5 C6 -59.6(2) . . . . ?
C7 C2 C5 C6 175.46(19) . . . . ?
C1 C2 C7 C8 -57.3(2) . . . . ?
C5 C2 C7 C8 -174.42(19) . . . . ?
C3 C2 C7 C8 60.4(2) . . . . ?
C1 N1 C11 C13 64.03(18) . . . 3_666 ?
C4 N1 C11 C13 -114.64(16) . . . 3_666 ?
C1 N1 C11 C12 -61.07(19) . . . . ?
C4 N1 C11 C12 120.25(16) . . . . ?
N1 C11 C12 C13 -179.42(12) . . . . ?
C13 C11 C12 C13 56.20(17) 3_666 . . . ?
C11 C12 C13 C11 -55.46(17) . . . 3_666 ?
O3 S1 O1 Li1 -32.15(19) . . . 3_766 ?
O2 S1 O1 Li1 105.36(17) . . . 3_766 ?
C14 S1 O1 Li1 -145.64(17) . . . 3_766 ?
O3 S1 O2 Li1 59.79(17) . . . . ?
O1 S1 O2 Li1 -77.71(16) . . . . ?
C14 S1 O2 Li1 172.79(14) . . . . ?
O3 S1 C14 F2 -178.49(14) . . . . ?
O1 S1 C14 F2 -57.22(16) . . . . ?
O2 S1 C14 F2 60.56(16) . . . . ?
O3 S1 C14 F1 -58.05(16) . . . . ?
O1 S1 C14 F1 63.23(15) . . . . ?
O2 S1 C14 F1 -178.99(13) . . . . ?
O3 S1 C14 F3 60.85(15) . . . . ?
O1 S1 C14 F3 -177.87(12) . . . . ?
O2 S1 C14 F3 -60.10(14) . . . . ?
C18 O4 C15 C16 -11.9(3) . . . . ?
Li1 O4 C15 C16 -161.0(2) . . . . ?
O4 C15 C16 C17 23.3(4) . . . . ?
C15 C16 C17 C18 -25.4(4) . . . . ?
C15 O4 C18 C17 -4.0(3) . . . . ?
Li1 O4 C18 C17 145.40(19) . . . . ?
C16 C17 C18 O4 18.3(3) . . . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_AJ2090
_database_code_depnum_ccdc_archive 'CCDC 2189385'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H31 F3 Li N O4 S'
_chemical_formula_sum            'C19 H31 F3 Li N O4 S'
_chemical_formula_weight         433.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0875(3)
_cell_length_b                   11.4427(4)
_cell_length_c                   11.5307(4)
_cell_angle_alpha                94.430(3)
_cell_angle_beta                 113.237(3)
_cell_angle_gamma                109.486(3)
_cell_volume                     1118.94(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    5671
_cell_measurement_theta_min      3.3120
_cell_measurement_theta_max      28.4050

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.192
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67352
_exptl_absorpt_correction_T_max  1.00000
_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   ?

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19792
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         28.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5163
_reflns_number_gt                3591
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+0.2321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5163
_refine_ls_number_parameters     383
_refine_ls_number_restraints     679
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.14004(17) 0.32559(12) 0.46843(13) 0.0307(3) Uani 1 1 d . . . . .
C1 C 0.0761(2) 0.63600(15) 0.50501(19) 0.0369(4) Uani 1 1 d . . . . .
H1A H 0.148349 0.723453 0.555563 0.044 Uiso 1 1 calc R U . . .
H1B H 0.030783 0.637068 0.412875 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1666(2) 0.54948(16) 0.52646(19) 0.0373(4) Uani 1 1 d . . . . .
H2A H 0.246874 0.578678 0.495575 0.045 Uiso 1 1 calc R U . . .
H2B H 0.219678 0.554334 0.619594 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0547(2) 0.41140(15) 0.45356(16) 0.0316(4) Uani 1 1 d . . . . .
H3 H 0.004810 0.409735 0.359967 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2262(2) 0.31020(15) 0.58026(16) 0.0315(4) Uani 1 1 d . . . . .
C5 C 0.2971(2) 0.21904(15) 0.55286(16) 0.0306(4) Uani 1 1 d . . . . .
C6 C 0.4774(2) 0.29373(17) 0.61205(19) 0.0399(4) Uani 1 1 d . . . . .
H6A H 0.500466 0.361078 0.566674 0.048 Uiso 1 1 calc R U . . .
H6B H 0.517597 0.334796 0.703715 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5622(2) 0.2076(2) 0.6022(2) 0.0469(5) Uani 1 1 d . . . . .
H7A H 0.531240 0.173998 0.510493 0.056 Uiso 1 1 calc R U . . .
H7B H 0.675966 0.257841 0.645408 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5229(2) 0.09695(19) 0.6649(2) 0.0460(5) Uani 1 1 d . . . . .
H8A H 0.573181 0.040391 0.652296 0.055 Uiso 1 1 calc R U . . .
H8B H 0.564446 0.130085 0.758621 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3467(2) 0.02165(16) 0.6064(2) 0.0423(5) Uani 1 1 d . . . . .
H9A H 0.324248 -0.046241 0.651347 0.051 Uiso 1 1 calc R U . . .
H9B H 0.306726 -0.018496 0.514544 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2630(2) 0.10785(16) 0.61802(18) 0.0356(4) Uani 1 1 d . . . . .
H10A H 0.296906 0.142276 0.710194 0.043 Uiso 1 1 calc R U . . .
H10B H 0.149411 0.057025 0.577527 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2198(2) 0.17171(18) 0.40334(17) 0.0434(5) Uani 1 1 d . . . . .
H11A H 0.299863 0.178459 0.373424 0.052 Uiso 1 1 calc R U . . .
H11B H 0.145399 0.082279 0.375786 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1338(2) 0.25715(16) 0.34704(16) 0.0343(4) Uani 1 1 d . . . . .
C13 C 0.2196(3) 0.3559(2) 0.2918(2) 0.0500(5) Uani 1 1 d . . . . .
H13A H 0.326829 0.404956 0.357426 0.075 Uiso 1 1 calc R U . . .
H13B H 0.166067 0.412754 0.266226 0.075 Uiso 1 1 calc R U . . .
H13C H 0.220617 0.312740 0.216497 0.075 Uiso 1 1 calc R U . . .
C14 C -0.0364(2) 0.17834(19) 0.24663(18) 0.0460(5) Uani 1 1 d . . . . .
H14A H -0.037843 0.126637 0.175050 0.069 Uiso 1 1 calc R U . . .
H14B H -0.087713 0.235211 0.214138 0.069 Uiso 1 1 calc R U . . .
H14C H -0.091644 0.123200 0.287007 0.069 Uiso 1 1 calc R U . . .
Li1 Li 0.2932(4) 0.3914(3) 0.7895(3) 0.0413(7) Uani 1 1 d . . . . .
O1 O 0.083(4) 0.316(2) 0.806(3) 0.044(4) Uani 0.27(2) 1 d D . P A 1
C15 C 0.047(4) 0.3965(19) 0.877(4) 0.083(7) Uani 0.27(2) 1 d D . P A 1
H15A H -0.018943 0.434050 0.818799 0.099 Uiso 0.27(2) 1 calc R U P A 1
H15B H 0.143476 0.466002 0.942487 0.099 Uiso 0.27(2) 1 calc R U P A 1
C16 C -0.039(4) 0.318(3) 0.942(3) 0.084(10) Uani 0.27(2) 1 d D . P A 1
H16A H -0.144084 0.318175 0.911703 0.101 Uiso 0.27(2) 1 calc R U P A 1
H16B H 0.018410 0.352012 1.036519 0.101 Uiso 0.27(2) 1 calc R U P A 1
C17 C -0.048(5) 0.187(3) 0.906(4) 0.067(7) Uani 0.27(2) 1 d D . P A 1
H17A H -0.155355 0.124486 0.876964 0.080 Uiso 0.27(2) 1 calc R U P A 1
H17B H 0.023079 0.167715 0.980916 0.080 Uiso 0.27(2) 1 calc R U P A 1
C18 C 0.000(3) 0.1846(17) 0.797(2) 0.036(4) Uani 0.27(2) 1 d D . P A 1
H18A H 0.067403 0.137369 0.808861 0.043 Uiso 0.27(2) 1 calc R U P A 1
H18B H -0.092889 0.144648 0.712425 0.043 Uiso 0.27(2) 1 calc R U P A 1
O1' O 0.1089(16) 0.3336(9) 0.8208(12) 0.054(2) Uani 0.73(2) 1 d D . P A 2
C15' C 0.0895(10) 0.3905(8) 0.9238(7) 0.0610(16) Uani 0.73(2) 1 d D . P A 2
H15C H 0.073387 0.468811 0.908381 0.073 Uiso 0.73(2) 1 calc R U P A 2
H15D H 0.182805 0.411954 1.006817 0.073 Uiso 0.73(2) 1 calc R U P A 2
C16' C -0.0529(10) 0.2933(11) 0.9265(11) 0.066(3) Uani 0.73(2) 1 d D . P A 2
H16C H -0.045586 0.303259 1.014301 0.079 Uiso 0.73(2) 1 calc R U P A 2
H16D H -0.150047 0.299213 0.866517 0.079 Uiso 0.73(2) 1 calc R U P A 2
C17' C -0.0446(17) 0.1704(9) 0.8830(14) 0.067(2) Uani 0.73(2) 1 d D U P A 2
H17C H -0.148908 0.100212 0.842413 0.081 Uiso 0.73(2) 1 calc R U P A 2
H17D H 0.026072 0.148245 0.955957 0.081 Uiso 0.73(2) 1 calc R U P A 2
C18' C 0.0197(16) 0.1994(10) 0.7850(12) 0.062(3) Uani 0.73(2) 1 d D U P A 2
H18C H 0.086561 0.153181 0.787281 0.075 Uiso 0.73(2) 1 calc R U P A 2
H18D H -0.066459 0.173712 0.696889 0.075 Uiso 0.73(2) 1 calc R U P A 2
S1 S 0.4475(3) 0.6773(2) 0.9674(3) 0.0217(7) Uani 0.346(7) 1 d D U P A 1
O2 O 0.4195(19) 0.5718(15) 0.8664(14) 0.062(3) Uani 0.346(7) 1 d D U P A 1
O3 O 0.3124(8) 0.6952(6) 0.9606(10) 0.077(3) Uani 0.346(7) 1 d D U P A 1
O4 O 0.560(2) 0.675(2) 1.0858(13) 0.056(2) Uani 0.346(7) 1 d D U P A 1
C19 C 0.5455(12) 0.8051(10) 0.9107(11) 0.042(2) Uani 0.346(7) 1 d D U P A 1
F1 F 0.609(2) 0.9108(10) 0.9877(15) 0.134(4) Uani 0.346(7) 1 d D U P A 1
F2 F 0.6588(12) 0.7538(17) 0.9044(12) 0.169(4) Uani 0.346(7) 1 d D U P A 1
F3 F 0.4692(16) 0.8127(11) 0.7921(10) 0.106(4) Uani 0.346(7) 1 d D U P A 1
S1' S 0.4700(5) 0.6750(2) 0.9612(2) 0.1052(11) Uani 0.654(7) 1 d D U P A 2
O2' O 0.3778(10) 0.5763(9) 0.8547(8) 0.068(2) Uani 0.654(7) 1 d D U P A 2
O3' O 0.3507(8) 0.7298(8) 0.9976(7) 0.180(3) Uani 0.654(7) 1 d D U P A 2
O4' O 0.5800(13) 0.6755(13) 1.0789(8) 0.080(3) Uani 0.654(7) 1 d D U P A 2
C19' C 0.5345(10) 0.8220(7) 0.9276(7) 0.091(2) Uani 0.654(7) 1 d D U P A 2
F1' F 0.6106(8) 0.9231(5) 1.0238(6) 0.0991(18) Uani 0.654(7) 1 d D U P A 2
F2' F 0.6607(8) 0.8146(4) 0.8978(7) 0.1217(18) Uani 0.654(7) 1 d D U P A 2
F3' F 0.4378(8) 0.8399(6) 0.8272(6) 0.1048(19) Uani 0.654(7) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.304(2) . ?
N1 C3 1.486(2) . ?
N1 C12 1.518(2) . ?
C1 C3 1.525(3) 2_566 ?
C1 C2 1.528(2) . ?
C2 C3 1.527(2) . ?
C4 C5 1.525(2) . ?
C4 Li1 2.255(3) . ?
C5 C10 1.537(2) . ?
C5 C11 1.545(2) . ?
C5 C6 1.549(3) . ?
C6 C7 1.529(3) . ?
C7 C8 1.521(3) . ?
C8 C9 1.516(3) . ?
C9 C10 1.526(3) . ?
C11 C12 1.532(3) . ?
C12 C13 1.525(3) . ?
C12 C14 1.529(3) . ?
Li1 O2 1.934(15) . ?
Li1 O1' 1.943(11) . ?
Li1 O2' 1.953(9) . ?
Li1 O4' 1.956(8) 2_667 ?
Li1 O4 2.023(14) 2_667 ?
Li1 O1 2.10(3) . ?
O1 C15 1.420(15) . ?
O1 C18 1.426(14) . ?
C15 C16 1.480(16) . ?
C16 C17 1.484(16) . ?
C17 C18 1.515(15) . ?
O1' C15' 1.422(7) . ?
O1' C18' 1.423(7) . ?
C15' C16' 1.509(7) . ?
C16' C17' 1.496(8) . ?
C17' C18' 1.517(8) . ?
S1 O4 1.396(11) . ?
S1 O3 1.418(6) . ?
S1 O2 1.480(11) . ?
S1 C19 1.799(9) . ?
C19 F1 1.238(11) . ?
C19 F3 1.305(11) . ?
C19 F2 1.470(11) . ?
S1' O2' 1.354(6) . ?
S1' O4' 1.372(6) . ?
S1' O3' 1.697(7) . ?
S1' C19' 1.723(7) . ?
C19' F3' 1.270(7) . ?
C19' F1' 1.301(7) . ?
C19' F2' 1.470(8) . ?

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
C4 N1 C3 123.87(14) . . ?
C4 N1 C12 117.94(14) . . ?
C3 N1 C12 118.11(13) . . ?
C3 C1 C2 110.50(14) 2_566 . ?
C3 C2 C1 110.41(14) . . ?
N1 C3 C1 111.42(13) . 2_566 ?
N1 C3 C2 111.71(14) . . ?
C1 C3 C2 111.21(14) 2_566 . ?
N1 C4 C5 107.13(14) . . ?
N1 C4 Li1 134.84(15) . . ?
C5 C4 Li1 117.98(14) . . ?
C4 C5 C10 110.01(14) . . ?
C4 C5 C11 105.92(13) . . ?
C10 C5 C11 111.55(14) . . ?
C4 C5 C6 108.09(13) . . ?
C10 C5 C6 108.61(14) . . ?
C11 C5 C6 112.57(16) . . ?
C7 C6 C5 112.35(15) . . ?
C8 C7 C6 111.16(17) . . ?
C9 C8 C7 111.02(16) . . ?
C8 C9 C10 111.08(15) . . ?
C9 C10 C5 112.17(16) . . ?
C12 C11 C5 106.63(14) . . ?
N1 C12 C13 108.87(14) . . ?
N1 C12 C14 110.75(15) . . ?
C13 C12 C14 111.10(16) . . ?
N1 C12 C11 100.82(13) . . ?
C13 C12 C11 113.20(17) . . ?
C14 C12 C11 111.64(15) . . ?
O1' Li1 O2' 102.2(5) . . ?
O2 Li1 O4' 98.5(7) . 2_667 ?
O1' Li1 O4' 97.3(6) . 2_667 ?
O2' Li1 O4' 107.8(5) . 2_667 ?
O2 Li1 O4 97.7(8) . 2_667 ?
O2 Li1 O1 116.6(8) . . ?
O4 Li1 O1 105.3(11) 2_667 . ?
O2 Li1 C4 119.7(6) . . ?
O1' Li1 C4 110.0(4) . . ?
O2' Li1 C4 119.3(4) . . ?
O4' Li1 C4 117.0(4) 2_667 . ?
O4 Li1 C4 112.2(6) 2_667 . ?
O1 Li1 C4 104.5(8) . . ?
C15 O1 C18 111.0(14) . . ?
C15 O1 Li1 118.9(17) . . ?
C18 O1 Li1 125.8(19) . . ?
O1 C15 C16 108.0(14) . . ?
C15 C16 C17 105.9(14) . . ?
C16 C17 C18 106.8(14) . . ?
O1 C18 C17 104.4(13) . . ?
C15' O1' C18' 109.3(6) . . ?
C15' O1' Li1 127.1(8) . . ?
C18' O1' Li1 116.5(7) . . ?
O1' C15' C16' 106.5(6) . . ?
C17' C16' C15' 101.8(6) . . ?
C16' C17' C18' 102.9(6) . . ?
O1' C18' C17' 106.5(6) . . ?
O4 S1 O3 120.2(9) . . ?
O4 S1 O2 107.7(11) . . ?
O3 S1 O2 116.2(7) . . ?
O4 S1 C19 107.3(11) . . ?
O3 S1 C19 106.0(4) . . ?
O2 S1 C19 96.4(9) . . ?
S1 O2 Li1 141.0(14) . . ?
S1 O4 Li1 157.1(16) . 2_667 ?
F1 C19 F3 110.8(11) . . ?
F1 C19 F2 113.2(12) . . ?
F3 C19 F2 104.6(9) . . ?
F1 C19 S1 113.5(10) . . ?
F3 C19 S1 118.0(8) . . ?
F2 C19 S1 95.5(8) . . ?
O2' S1' O4' 127.5(7) . . ?
O2' S1' O3' 107.7(5) . . ?
O4' S1' O3' 104.9(6) . . ?
O2' S1' C19' 114.4(6) . . ?
O4' S1' C19' 109.1(6) . . ?
O3' S1' C19' 83.7(5) . . ?
S1' O2' Li1 145.3(8) . . ?
F3' C19' F1' 111.6(6) . . ?
F3' C19' F2' 106.4(7) . . ?
F1' C19' F2' 101.6(6) . . ?
F3' C19' S1' 116.2(6) . . ?
F1' C19' S1' 118.1(6) . . ?
F2' C19' S1' 100.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 C3 56.5(2) 2_566 . . . ?
C4 N1 C3 C1 -66.3(2) . . . 2_566 ?
C12 N1 C3 C1 117.09(16) . . . 2_566 ?
C4 N1 C3 C2 58.8(2) . . . . ?
C12 N1 C3 C2 -117.84(16) . . . . ?
C1 C2 C3 N1 177.85(15) . . . . ?
C1 C2 C3 C1 -57.0(2) . . . 2_566 ?
C3 N1 C4 C5 -177.86(14) . . . . ?
C12 N1 C4 C5 -1.3(2) . . . . ?
C3 N1 C4 Li1 -0.7(3) . . . . ?
C12 N1 C4 Li1 175.91(18) . . . . ?
N1 C4 C5 C10 -127.46(15) . . . . ?
Li1 C4 C5 C10 54.81(19) . . . . ?
N1 C4 C5 C11 -6.78(19) . . . . ?
Li1 C4 C5 C11 175.50(15) . . . . ?
N1 C4 C5 C6 114.09(16) . . . . ?
Li1 C4 C5 C6 -63.64(19) . . . . ?
C4 C5 C6 C7 174.14(16) . . . . ?
C10 C5 C6 C7 54.8(2) . . . . ?
C11 C5 C6 C7 -69.2(2) . . . . ?
C5 C6 C7 C8 -55.7(2) . . . . ?
C6 C7 C8 C9 55.5(2) . . . . ?
C7 C8 C9 C10 -56.3(2) . . . . ?
C8 C9 C10 C5 57.4(2) . . . . ?
C4 C5 C10 C9 -173.66(14) . . . . ?
C11 C5 C10 C9 69.10(19) . . . . ?
C6 C5 C10 C9 -55.54(19) . . . . ?
C4 C5 C11 C12 11.9(2) . . . . ?
C10 C5 C11 C12 131.60(16) . . . . ?
C6 C5 C11 C12 -106.01(17) . . . . ?
C4 N1 C12 C13 -110.67(18) . . . . ?
C3 N1 C12 C13 66.1(2) . . . . ?
C4 N1 C12 C14 126.91(17) . . . . ?
C3 N1 C12 C14 -56.3(2) . . . . ?
C4 N1 C12 C11 8.6(2) . . . . ?
C3 N1 C12 C11 -174.57(15) . . . . ?
C5 C11 C12 N1 -11.81(19) . . . . ?
C5 C11 C12 C13 104.31(18) . . . . ?
C5 C11 C12 C14 -129.45(17) . . . . ?
C18 O1 C15 C16 12(4) . . . . ?
Li1 O1 C15 C16 -146(2) . . . . ?
O1 C15 C16 C17 1(4) . . . . ?
C15 C16 C17 C18 -12(4) . . . . ?
C15 O1 C18 C17 -19(4) . . . . ?
Li1 O1 C18 C17 137(3) . . . . ?
C16 C17 C18 O1 19(4) . . . . ?
C18' O1' C15' C16' -16.4(13) . . . . ?
Li1 O1' C15' C16' -165.4(9) . . . . ?
O1' C15' C16' C17' 32.5(11) . . . . ?
C15' C16' C17' C18' -35.1(12) . . . . ?
C15' O1' C18' C17' -6.5(15) . . . . ?
Li1 O1' C18' C17' 146.2(10) . . . . ?
C16' C17' C18' O1' 26.7(14) . . . . ?
O4 S1 O2 Li1 86.4(19) . . . . ?
O3 S1 O2 Li1 -51.8(19) . . . . ?
C19 S1 O2 Li1 -163.1(15) . . . . ?
O3 S1 O4 Li1 130(4) . . . 2_667 ?
O2 S1 O4 Li1 -7(4) . . . 2_667 ?
C19 S1 O4 Li1 -109(4) . . . 2_667 ?
O4 S1 C19 F1 -58.4(14) . . . . ?
O3 S1 C19 F1 71.2(12) . . . . ?
O2 S1 C19 F1 -169.2(12) . . . . ?
O4 S1 C19 F3 169.7(12) . . . . ?
O3 S1 C19 F3 -60.7(10) . . . . ?
O2 S1 C19 F3 58.8(10) . . . . ?
O4 S1 C19 F2 59.9(11) . . . . ?
O3 S1 C19 F2 -170.5(8) . . . . ?
O2 S1 C19 F2 -50.9(9) . . . . ?
O4' S1' O2' Li1 17.2(19) . . . . ?
O3' S1' O2' Li1 -108.5(12) . . . . ?
C19' S1' O2' Li1 160.4(11) . . . . ?
O2' S1' O4' Li1 -1(3) . . . 2_667 ?
O3' S1' O4' Li1 126(2) . . . 2_667 ?
C19' S1' O4' Li1 -146(2) . . . 2_667 ?
O2' S1' C19' F3' 36.6(10) . . . . ?
O4' S1' C19' F3' -173.5(8) . . . . ?
O3' S1' C19' F3' -70.0(7) . . . . ?
O2' S1' C19' F1' 173.3(7) . . . . ?
O4' S1' C19' F1' -36.8(10) . . . . ?
O3' S1' C19' F1' 66.8(7) . . . . ?
O2' S1' C19' F2' -77.5(7) . . . . ?
O4' S1' C19' F2' 72.3(8) . . . . ?
O3' S1' C19' F2' 175.9(5) . . . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_MK784
_database_code_depnum_ccdc_archive 'CCDC 2214291'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H60 N2 O2'
_chemical_formula_sum            'C50 H60 N2 O2'
_chemical_formula_weight         721.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.0791(2)
_cell_length_b                   12.04020(10)
_cell_length_c                   12.44240(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.7730(10)
_cell_angle_gamma                90
_cell_volume                     1957.07(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13827
_cell_measurement_theta_min      3.3860
_cell_measurement_theta_max      78.4740

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    0.561
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'face indexed'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            24580
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.383
_diffrn_reflns_theta_max         78.850
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4194
_reflns_number_gt                3836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+1.2110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4194
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.68707(9) 0.19796(10) 0.74088(10) 0.0334(3) Uani 1 1 d . . . . .
N1 N 0.70390(9) 0.41275(10) 0.54239(11) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.73128(11) 0.33096(12) 0.61429(12) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.66719(12) 0.24371(13) 0.65143(13) 0.0262(3) Uani 1 1 d . . . . .
C3 C 0.57969(12) 0.20011(12) 0.58122(14) 0.0280(3) Uani 1 1 d . . . . .
C4 C 0.48662(13) 0.17954(14) 0.62268(14) 0.0297(3) Uani 1 1 d . . . . .
H4 H 0.477792 0.192213 0.697023 0.036 Uiso 1 1 calc R U . . .
C5 C 0.40251(13) 0.13939(13) 0.55637(13) 0.0297(4) Uani 1 1 d . . . . .
C6 C 0.30434(14) 0.12325(16) 0.59583(16) 0.0381(4) Uani 1 1 d . . . . .
H6 H 0.292319 0.139824 0.668789 0.046 Uiso 1 1 calc R U . . .
C7 C 0.22644(15) 0.08380(16) 0.52924(17) 0.0411(4) Uani 1 1 d . . . . .
H7 H 0.160246 0.074590 0.556193 0.049 Uiso 1 1 calc R U . . .
C8 C 0.24272(14) 0.05656(14) 0.42127(16) 0.0380(4) Uani 1 1 d . . . . .
H8 H 0.188175 0.027238 0.376731 0.046 Uiso 1 1 calc R U . . .
C9 C 0.33622(15) 0.07212(15) 0.38073(16) 0.0385(4) Uani 1 1 d . . . . .
H9 H 0.346712 0.053711 0.307844 0.046 Uiso 1 1 calc R U . . .
C10 C 0.41898(13) 0.11605(13) 0.44702(15) 0.0317(4) Uani 1 1 d . . . . .
C11 C 0.51630(14) 0.13544(15) 0.40583(14) 0.0350(4) Uani 1 1 d . . . . .
H11 H 0.527429 0.119052 0.332631 0.042 Uiso 1 1 calc R U . . .
C12 C 0.59436(13) 0.17749(14) 0.47029(14) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.658885 0.191812 0.441204 0.038 Uiso 1 1 calc R U . . .
C13 C 0.84238(11) 0.34223(12) 0.65391(13) 0.0247(3) Uani 1 1 d . . . . .
C14 C 0.88344(13) 0.42278(15) 0.56873(16) 0.0335(4) Uani 1 1 d . . . . .
C15 C 0.79197(11) 0.48436(12) 0.51498(13) 0.0242(3) Uani 1 1 d . . . . .
C16 C 0.89927(12) 0.23066(13) 0.64988(15) 0.0298(4) Uani 1 1 d . . . . .
C17 C 1.01052(13) 0.24015(15) 0.69315(17) 0.0370(4) Uani 1 1 d . . . . .
C18 C 1.01658(14) 0.28496(16) 0.80730(17) 0.0391(4) Uani 1 1 d . . . . .
C19 C 0.96171(14) 0.39705(16) 0.81365(16) 0.0367(4) Uani 1 1 d . . . . .
C20 C 0.85072(13) 0.38887(15) 0.76878(15) 0.0324(4) Uani 1 1 d . . . . .
C21 C 0.80588(14) 0.49075(19) 0.39262(15) 0.0388(4) Uani 1 1 d . . . . .
C22 C 0.78113(14) 0.60259(14) 0.55718(17) 0.0350(4) Uani 1 1 d . . . . .
C23 C 0.59512(11) 0.44161(13) 0.52023(13) 0.0248(3) Uani 1 1 d . . . . .
C24 C 0.56696(12) 0.48475(16) 0.40784(13) 0.0309(4) Uani 1 1 d . . . . .
C25 C 0.54990(12) 0.51332(16) 0.60744(13) 0.0302(4) Uani 1 1 d . . . . .
H14A H 0.929(2) 0.470(2) 0.606(2) 0.053(7) Uiso 1 1 d . . . . .
H14B H 0.923(2) 0.376(2) 0.511(2) 0.055(7) Uiso 1 1 d . . . . .
H16A H 0.8952(18) 0.203(2) 0.5783(19) 0.043(6) Uiso 1 1 d . . . . .
H16B H 0.8633(17) 0.1791(19) 0.6930(18) 0.038(5) Uiso 1 1 d . . . . .
H17A H 1.0489(18) 0.289(2) 0.6441(19) 0.046(6) Uiso 1 1 d . . . . .
H17B H 1.0445(19) 0.166(2) 0.688(2) 0.053(7) Uiso 1 1 d . . . . .
H18A H 1.0881(18) 0.2918(19) 0.8350(17) 0.041(6) Uiso 1 1 d . . . . .
H18B H 0.9816(18) 0.231(2) 0.8561(19) 0.045(6) Uiso 1 1 d . . . . .
H19A H 1.0027(18) 0.458(2) 0.7722(18) 0.043(6) Uiso 1 1 d . . . . .
H19B H 0.9578(18) 0.424(2) 0.8895(19) 0.045(6) Uiso 1 1 d . . . . .
H20A H 0.8217(14) 0.3396(16) 0.8135(15) 0.022(4) Uiso 1 1 d . . . . .
H20B H 0.8140(17) 0.463(2) 0.7711(17) 0.039(6) Uiso 1 1 d . . . . .
H21A H 0.8831(18) 0.5146(19) 0.3806(18) 0.041(6) Uiso 1 1 d . . . . .
H21B H 0.806(2) 0.415(2) 0.373(2) 0.054(7) Uiso 1 1 d . . . . .
H21C H 0.7510(19) 0.548(2) 0.353(2) 0.053(7) Uiso 1 1 d . . . . .
H22A H 0.7270(18) 0.639(2) 0.5197(18) 0.040(6) Uiso 1 1 d . . . . .
H22B H 0.7698(19) 0.602(2) 0.640(2) 0.057(7) Uiso 1 1 d . . . . .
H22C H 0.8417(18) 0.643(2) 0.5428(18) 0.042(6) Uiso 1 1 d . . . . .
H23 H 0.5574(16) 0.3661(18) 0.5220(16) 0.033(5) Uiso 1 1 d . . . . .
H24A H 0.5979(17) 0.437(2) 0.3543(18) 0.039(6) Uiso 1 1 d . . . . .
H24B H 0.5944(18) 0.569(2) 0.397(2) 0.052(7) Uiso 1 1 d . . . . .
H25A H 0.5759(16) 0.5918(19) 0.6021(17) 0.036(5) Uiso 1 1 d . . . . .
H25B H 0.5728(17) 0.483(2) 0.6770(19) 0.044(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.258(2) . ?
N1 C1 1.3665(19) . ?
N1 C23 1.4776(18) . ?
N1 C15 1.4914(18) . ?
C1 C2 1.434(2) . ?
C1 C13 1.518(2) . ?
C2 C3 1.501(2) . ?
C3 C4 1.367(2) . ?
C3 C12 1.429(2) . ?
C4 C5 1.427(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(2) . ?
C5 C10 1.416(2) . ?
C6 C7 1.367(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.358(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(3) . ?
C11 C12 1.365(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C20 1.535(2) . ?
C13 C16 1.538(2) . ?
C13 C14 1.552(2) . ?
C14 C15 1.533(2) . ?
C14 H14A 0.93(3) . ?
C14 H14B 1.07(3) . ?
C15 C22 1.526(2) . ?
C15 C21 1.544(2) . ?
C16 C17 1.531(2) . ?
C16 H16A 0.95(2) . ?
C16 H16B 0.96(2) . ?
C17 C18 1.518(3) . ?
C17 H17A 1.00(2) . ?
C17 H17B 1.00(3) . ?
C18 C19 1.532(3) . ?
C18 H18A 0.99(2) . ?
C18 H18B 1.01(2) . ?
C19 C20 1.533(2) . ?
C19 H19A 1.06(2) . ?
C19 H19B 1.00(2) . ?
C20 H20A 0.91(2) . ?
C20 H20B 1.01(2) . ?
C21 H21A 1.07(2) . ?
C21 H21B 0.94(3) . ?
C21 H21C 1.10(3) . ?
C22 H22A 0.94(2) . ?
C22 H22B 1.05(3) . ?
C22 H22C 0.95(2) . ?
C23 C24 1.520(2) . ?
C23 C25 1.528(2) . ?
C23 H23 1.03(2) . ?
C24 C25 1.531(2) 3_666 ?
C24 H24A 0.98(2) . ?
C24 H24B 1.08(3) . ?
C25 H25A 1.01(2) . ?
C25 H25B 0.97(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C23 120.74(12) . . ?
C1 N1 C15 112.67(12) . . ?
C23 N1 C15 124.66(12) . . ?
N1 C1 C2 126.87(14) . . ?
N1 C1 C13 111.39(12) . . ?
C2 C1 C13 121.74(13) . . ?
O1 C2 C1 120.46(14) . . ?
O1 C2 C3 118.77(14) . . ?
C1 C2 C3 120.65(14) . . ?
C4 C3 C12 119.57(15) . . ?
C4 C3 C2 120.76(15) . . ?
C12 C3 C2 119.66(14) . . ?
C3 C4 C5 121.24(16) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C10 119.38(16) . . ?
C6 C5 C4 122.33(16) . . ?
C10 C5 C4 118.29(15) . . ?
C7 C6 C5 120.09(18) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.08(18) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.15(17) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.45(18) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C5 119.79(16) . . ?
C11 C10 C9 121.42(17) . . ?
C5 C10 C9 118.79(17) . . ?
C12 C11 C10 120.60(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C3 120.45(15) . . ?
C11 C12 H12 119.8 . . ?
C3 C12 H12 119.8 . . ?
C1 C13 C20 111.04(13) . . ?
C1 C13 C16 111.63(12) . . ?
C20 C13 C16 109.72(13) . . ?
C1 C13 C14 101.05(12) . . ?
C20 C13 C14 113.33(14) . . ?
C16 C13 C14 109.86(13) . . ?
C15 C14 C13 108.15(13) . . ?
C15 C14 H14A 112.4(16) . . ?
C13 C14 H14A 106.1(16) . . ?
C15 C14 H14B 111.0(14) . . ?
C13 C14 H14B 109.2(14) . . ?
H14A C14 H14B 110(2) . . ?
N1 C15 C22 112.02(13) . . ?
N1 C15 C14 102.46(12) . . ?
C22 C15 C14 112.61(14) . . ?
N1 C15 C21 112.54(13) . . ?
C22 C15 C21 108.07(15) . . ?
C14 C15 C21 109.12(14) . . ?
C17 C16 C13 112.12(13) . . ?
C17 C16 H16A 111.4(14) . . ?
C13 C16 H16A 109.1(15) . . ?
C17 C16 H16B 109.6(13) . . ?
C13 C16 H16B 107.2(14) . . ?
H16A C16 H16B 107(2) . . ?
C18 C17 C16 111.18(15) . . ?
C18 C17 H17A 110.7(14) . . ?
C16 C17 H17A 109.0(13) . . ?
C18 C17 H17B 111.8(14) . . ?
C16 C17 H17B 109.3(14) . . ?
H17A C17 H17B 105(2) . . ?
C17 C18 C19 110.97(15) . . ?
C17 C18 H18A 111.3(13) . . ?
C19 C18 H18A 110.4(14) . . ?
C17 C18 H18B 109.2(14) . . ?
C19 C18 H18B 107.9(14) . . ?
H18A C18 H18B 107.0(18) . . ?
C18 C19 C20 111.23(15) . . ?
C18 C19 H19A 109.7(13) . . ?
C20 C19 H19A 111.1(13) . . ?
C18 C19 H19B 112.1(14) . . ?
C20 C19 H19B 105.8(14) . . ?
H19A C19 H19B 106.7(19) . . ?
C19 C20 C13 112.71(14) . . ?
C19 C20 H20A 103.6(12) . . ?
C13 C20 H20A 108.5(12) . . ?
C19 C20 H20B 112.0(13) . . ?
C13 C20 H20B 109.6(12) . . ?
H20A C20 H20B 110.1(17) . . ?
C15 C21 H21A 108.0(12) . . ?
C15 C21 H21B 102.4(16) . . ?
H21A C21 H21B 102(2) . . ?
C15 C21 H21C 111.6(13) . . ?
H21A C21 H21C 111.8(19) . . ?
H21B C21 H21C 120(2) . . ?
C15 C22 H22A 110.2(14) . . ?
C15 C22 H22B 110.9(15) . . ?
H22A C22 H22B 111(2) . . ?
C15 C22 H22C 108.4(14) . . ?
H22A C22 H22C 106(2) . . ?
H22B C22 H22C 110.2(19) . . ?
N1 C23 C24 116.12(13) . . ?
N1 C23 C25 113.74(13) . . ?
C24 C23 C25 112.05(13) . . ?
N1 C23 H23 104.2(11) . . ?
C24 C23 H23 103.0(11) . . ?
C25 C23 H23 106.3(11) . . ?
C23 C24 C25 108.38(13) . 3_666 ?
C23 C24 H24A 109.4(13) . . ?
C25 C24 H24A 111.5(13) 3_666 . ?
C23 C24 H24B 111.4(13) . . ?
C25 C24 H24B 107.8(13) 3_666 . ?
H24A C24 H24B 108.3(19) . . ?
C23 C25 C24 109.80(13) . 3_666 ?
C23 C25 H25A 109.9(12) . . ?
C24 C25 H25A 108.4(12) 3_666 . ?
C23 C25 H25B 107.7(14) . . ?
C24 C25 H25B 112.2(14) 3_666 . ?
H25A C25 H25B 108.9(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 N1 C1 C2 19.8(2) . . . . ?
C15 N1 C1 C2 -175.25(15) . . . . ?
C23 N1 C1 C13 -159.85(13) . . . . ?
C15 N1 C1 C13 5.07(18) . . . . ?
N1 C1 C2 O1 -155.45(16) . . . . ?
C13 C1 C2 O1 24.2(2) . . . . ?
N1 C1 C2 C3 28.8(2) . . . . ?
C13 C1 C2 C3 -151.57(14) . . . . ?
O1 C2 C3 C4 47.4(2) . . . . ?
C1 C2 C3 C4 -136.72(16) . . . . ?
O1 C2 C3 C12 -131.18(16) . . . . ?
C1 C2 C3 C12 44.7(2) . . . . ?
C12 C3 C4 C5 -2.2(2) . . . . ?
C2 C3 C4 C5 179.21(14) . . . . ?
C3 C4 C5 C6 -176.48(16) . . . . ?
C3 C4 C5 C10 3.0(2) . . . . ?
C10 C5 C6 C7 1.0(3) . . . . ?
C4 C5 C6 C7 -179.50(17) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C9 -1.8(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C6 C5 C10 C11 177.92(16) . . . . ?
C4 C5 C10 C11 -1.6(2) . . . . ?
C6 C5 C10 C9 -2.6(2) . . . . ?
C4 C5 C10 C9 177.85(15) . . . . ?
C8 C9 C10 C11 -178.46(17) . . . . ?
C8 C9 C10 C5 2.1(3) . . . . ?
C5 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C11 C12 179.95(16) . . . . ?
C10 C11 C12 C3 1.5(3) . . . . ?
C4 C3 C12 C11 -0.1(2) . . . . ?
C2 C3 C12 C11 178.51(15) . . . . ?
N1 C1 C13 C20 104.64(15) . . . . ?
C2 C1 C13 C20 -75.06(18) . . . . ?
N1 C1 C13 C16 -132.58(14) . . . . ?
C2 C1 C13 C16 47.7(2) . . . . ?
N1 C1 C13 C14 -15.86(17) . . . . ?
C2 C1 C13 C14 164.44(15) . . . . ?
C1 C13 C14 C15 20.64(17) . . . . ?
C20 C13 C14 C15 -98.21(16) . . . . ?
C16 C13 C14 C15 138.66(14) . . . . ?
C1 N1 C15 C22 -112.56(15) . . . . ?
C23 N1 C15 C22 51.7(2) . . . . ?
C1 N1 C15 C14 8.37(17) . . . . ?
C23 N1 C15 C14 172.59(14) . . . . ?
C1 N1 C15 C21 125.43(15) . . . . ?
C23 N1 C15 C21 -70.35(19) . . . . ?
C13 C14 C15 N1 -18.20(17) . . . . ?
C13 C14 C15 C22 102.33(16) . . . . ?
C13 C14 C15 C21 -137.68(15) . . . . ?
C1 C13 C16 C17 -178.12(14) . . . . ?
C20 C13 C16 C17 -54.58(19) . . . . ?
C14 C13 C16 C17 70.64(18) . . . . ?
C13 C16 C17 C18 56.75(19) . . . . ?
C16 C17 C18 C19 -56.17(19) . . . . ?
C17 C18 C19 C20 55.0(2) . . . . ?
C18 C19 C20 C13 -54.6(2) . . . . ?
C1 C13 C20 C19 177.63(14) . . . . ?
C16 C13 C20 C19 53.75(19) . . . . ?
C14 C13 C20 C19 -69.45(19) . . . . ?
C1 N1 C23 C24 -149.88(15) . . . . ?
C15 N1 C23 C24 47.1(2) . . . . ?
C1 N1 C23 C25 77.87(18) . . . . ?
C15 N1 C23 C25 -85.16(18) . . . . ?
N1 C23 C24 C25 168.28(13) . . . 3_666 ?
C25 C23 C24 C25 -58.69(19) . . . 3_666 ?
N1 C23 C25 C24 -166.30(13) . . . 3_666 ?
C24 C23 C25 C24 59.5(2) . . . 3_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C24 H24A O1 0.98(2) 2.48(2) 3.455(2) 172.1(18) 4_565 yes
C21 H21B O1 0.94(3) 2.60(3) 3.295(2) 132(2) 4_565 yes

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_AJ1917
_database_code_depnum_ccdc_archive 'CCDC 2189387'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H60 N2 O2, 2(C F3 O3 S)'
_chemical_formula_sum            'C50 H60 F6 N2 O8 S2'
_chemical_formula_weight         995.12

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   22.9053(8)
_cell_length_b                   14.0233(6)
_cell_length_c                   16.6472(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.774(4)
_cell_angle_gamma                90
_cell_volume                     5119.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    12562
_cell_measurement_theta_min      2.7930
_cell_measurement_theta_max      26.1460

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.15900
_exptl_absorpt_correction_T_max  1.00000
_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   ?

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55981
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.786
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10444
_reflns_number_gt                6429
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+0.9603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10444
_refine_ls_number_parameters     824
_refine_ls_number_restraints     403
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.64248(7) 0.58079(13) 0.41299(10) 0.0573(5) Uani 1 1 d . . . . .
N2 N 0.70029(7) 0.40047(14) 0.73800(11) 0.0602(5) Uani 1 1 d . . . . .
O1 O 0.6859(3) 0.7688(4) 0.5001(3) 0.0995(16) Uani 0.808(6) 1 d D U P A 1
O1' O 0.6859(9) 0.8104(9) 0.4895(11) 0.062(3) Uani 0.192(6) 1 d D U P A 2
O2 O 0.76695(11) 0.58839(18) 0.82941(19) 0.1261(9) Uani 1 1 d . . . . .
C1 C 0.6491(3) 0.5130(5) 0.4871(3) 0.0443(13) Uani 0.544(8) 1 d D U P B 1
H1 H 0.622165 0.457585 0.466621 0.053 Uiso 0.544(8) 1 calc R U P B 1
C2 C 0.6249(6) 0.5653(10) 0.5501(6) 0.052(3) Uani 0.544(8) 1 d D U P B 1
H2A H 0.582647 0.585160 0.523748 0.063 Uiso 0.544(8) 1 calc R U P B 1
H2B H 0.649393 0.622475 0.569853 0.063 Uiso 0.544(8) 1 calc R U P B 1
C3 C 0.6276(3) 0.4994(5) 0.6241(4) 0.0488(14) Uani 0.544(8) 1 d D U P B 1
H3A H 0.614301 0.534015 0.666872 0.059 Uiso 0.544(8) 1 calc R U P B 1
H3B H 0.600010 0.445211 0.605144 0.059 Uiso 0.544(8) 1 calc R U P B 1
C4 C 0.6921(2) 0.4634(5) 0.6616(3) 0.0455(13) Uani 0.544(8) 1 d D U P B 1
H4 H 0.718702 0.519869 0.679274 0.055 Uiso 0.544(8) 1 calc R U P B 1
C5 C 0.7147(6) 0.4101(10) 0.5974(6) 0.052(2) Uani 0.544(8) 1 d D U P B 1
H5A H 0.688707 0.354409 0.577372 0.062 Uiso 0.544(8) 1 calc R U P B 1
H5B H 0.756397 0.387635 0.623278 0.062 Uiso 0.544(8) 1 calc R U P B 1
C6 C 0.7133(3) 0.4756(5) 0.5241(4) 0.0523(14) Uani 0.544(8) 1 d D U P B 1
H6A H 0.741529 0.528949 0.543346 0.063 Uiso 0.544(8) 1 calc R U P B 1
H6B H 0.726196 0.440435 0.481244 0.063 Uiso 0.544(8) 1 calc R U P B 1
C1' C 0.6654(3) 0.5504(5) 0.5038(4) 0.0441(15) Uani 0.456(8) 1 d D U P B 2
H1' H 0.700438 0.591628 0.531765 0.053 Uiso 0.456(8) 1 calc R U P B 2
C2' C 0.6195(8) 0.5568(13) 0.5532(8) 0.056(3) Uani 0.456(8) 1 d D U P B 2
H2'1 H 0.584625 0.515237 0.527914 0.068 Uiso 0.456(8) 1 calc R U P B 2
H2'2 H 0.604519 0.622401 0.552068 0.068 Uiso 0.456(8) 1 calc R U P B 2
C3' C 0.6496(4) 0.5264(6) 0.6436(5) 0.0574(19) Uani 0.456(8) 1 d D U P B 2
H3'1 H 0.682797 0.570323 0.670156 0.069 Uiso 0.456(8) 1 calc R U P B 2
H3'2 H 0.619691 0.527909 0.675462 0.069 Uiso 0.456(8) 1 calc R U P B 2
C4' C 0.6742(3) 0.4268(5) 0.6436(4) 0.0486(16) Uani 0.456(8) 1 d D U P B 2
H4' H 0.639460 0.383832 0.618468 0.058 Uiso 0.456(8) 1 calc R U P B 2
C5' C 0.7191(8) 0.4186(12) 0.5924(8) 0.056(3) Uani 0.456(8) 1 d D U P B 2
H5'1 H 0.754693 0.458880 0.617167 0.067 Uiso 0.456(8) 1 calc R U P B 2
H5'2 H 0.732990 0.352452 0.593070 0.067 Uiso 0.456(8) 1 calc R U P B 2
C6' C 0.6889(3) 0.4495(5) 0.5032(5) 0.0501(16) Uani 0.456(8) 1 d D U P B 2
H6'1 H 0.655064 0.406466 0.476950 0.060 Uiso 0.456(8) 1 calc R U P B 2
H6'2 H 0.718387 0.446954 0.470689 0.060 Uiso 0.456(8) 1 calc R U P B 2
C7 C 0.59597(9) 0.54241(15) 0.33445(14) 0.0604(6) Uani 1 1 d . . . . .
C8 C 0.59278(16) 0.6234(2) 0.27266(18) 0.1036(11) Uani 1 1 d . . . . .
H8A H 0.553478 0.656276 0.261519 0.124 Uiso 1 1 calc R U . . .
H8B H 0.596566 0.598192 0.219500 0.124 Uiso 1 1 calc R U . . .
C9 C 0.64470(12) 0.69307(19) 0.31040(14) 0.0755(7) Uani 1 1 d . . . . .
C10 C 0.66697(10) 0.65837(19) 0.39963(14) 0.0660(6) Uani 1 1 d . U . . .
C11 C 0.61893(12) 0.4512(2) 0.30662(16) 0.0776(7) Uani 1 1 d . . . . .
H11A H 0.659398 0.461431 0.300808 0.116 Uiso 1 1 calc R U . . .
H11B H 0.591556 0.431542 0.253078 0.116 Uiso 1 1 calc R U . . .
H11C H 0.620628 0.401816 0.348049 0.116 Uiso 1 1 calc R U . . .
C12 C 0.53536(10) 0.5267(2) 0.35230(18) 0.0797(7) Uani 1 1 d . . . . .
H12A H 0.504539 0.510391 0.300605 0.120 Uiso 1 1 calc R U . . .
H12B H 0.523485 0.584594 0.375387 0.120 Uiso 1 1 calc R U . . .
H12C H 0.539324 0.475117 0.392334 0.120 Uiso 1 1 calc R U . . .
C13 C 0.69948(16) 0.6832(2) 0.27435(18) 0.0984(9) Uani 1 1 d . . . . .
H13A H 0.731784 0.726617 0.304934 0.118 Uiso 1 1 calc R U . . .
H13B H 0.715404 0.618041 0.284680 0.118 Uiso 1 1 calc R U . . .
C14 C 0.6853(2) 0.7039(4) 0.1816(2) 0.161(2) Uani 1 1 d . . . . .
H14A H 0.655808 0.658003 0.150200 0.242 Uiso 1 1 calc R U . . .
H14B H 0.722405 0.699421 0.164841 0.242 Uiso 1 1 calc R U . . .
H14C H 0.668597 0.767746 0.170239 0.242 Uiso 1 1 calc R U . . .
C15 C 0.62244(14) 0.7967(2) 0.30425(18) 0.0869(8) Uani 1 1 d . . . . .
H15A H 0.656966 0.837106 0.333434 0.104 Uiso 1 1 calc R U . . .
H15B H 0.610486 0.815257 0.244976 0.104 Uiso 1 1 calc R U . . .
C16 C 0.56993(16) 0.8188(3) 0.3390(2) 0.1129(11) Uani 1 1 d . . . . .
H16A H 0.533344 0.787513 0.305030 0.169 Uiso 1 1 calc R U . . .
H16B H 0.563357 0.887142 0.338088 0.169 Uiso 1 1 calc R U . . .
H16C H 0.579344 0.795818 0.396320 0.169 Uiso 1 1 calc R U . . .
C17 C 0.7121(3) 0.7141(5) 0.4661(6) 0.0770(19) Uani 0.808(6) 1 d D U P A 1
C18 C 0.7787(3) 0.7053(6) 0.4811(5) 0.0728(16) Uani 0.808(6) 1 d D U P A 1
C19 C 0.8041(3) 0.6263(6) 0.4565(4) 0.0784(15) Uani 0.808(6) 1 d D . P A 1
H19 H 0.778884 0.577664 0.426329 0.094 Uiso 0.808(6) 1 calc R U P A 1
C20 C 0.8674(2) 0.6177(4) 0.4759(3) 0.0878(13) Uani 0.808(6) 1 d D . P A 1
H20 H 0.884602 0.562620 0.459888 0.105 Uiso 0.808(6) 1 calc R U P A 1
C21 C 0.9049(2) 0.6903(4) 0.5188(3) 0.0868(13) Uani 0.808(6) 1 d D . P A 1
C22 C 0.9693(3) 0.6865(6) 0.5404(5) 0.1157(19) Uani 0.808(6) 1 d D . P A 1
H22 H 0.987913 0.631131 0.527365 0.139 Uiso 0.808(6) 1 calc R U P A 1
C23 C 1.0050(3) 0.7591(7) 0.5788(5) 0.144(3) Uani 0.808(6) 1 d D . P A 1
H23 H 1.047598 0.754434 0.591155 0.173 Uiso 0.808(6) 1 calc R U P A 1
C24 C 0.9787(2) 0.8407(5) 0.6000(4) 0.152(3) Uani 0.808(6) 1 d D . P A 1
H24 H 1.003835 0.891289 0.626643 0.183 Uiso 0.808(6) 1 calc R U P A 1
C25 C 0.91722(19) 0.8487(4) 0.5828(3) 0.1248(19) Uani 0.808(6) 1 d D . P A 1
H25 H 0.900425 0.905205 0.596872 0.150 Uiso 0.808(6) 1 calc R U P A 1
C26 C 0.8776(3) 0.7727(6) 0.5438(5) 0.0863(18) Uani 0.808(6) 1 d D . P A 1
C27 C 0.8148(2) 0.7780(4) 0.5241(3) 0.0796(12) Uani 0.808(6) 1 d D . P A 1
H27 H 0.796502 0.831872 0.540353 0.096 Uiso 0.808(6) 1 calc R U P A 1
C17' C 0.7022(8) 0.7373(19) 0.468(2) 0.062(6) Uani 0.192(6) 1 d D U P A 2
C18' C 0.7695(8) 0.7321(19) 0.5005(18) 0.067(6) Uani 0.192(6) 1 d D U P A 2
C19' C 0.7950(7) 0.8114(12) 0.5465(13) 0.077(5) Uani 0.192(6) 1 d D . P A 2
H19' H 0.769926 0.860205 0.556559 0.092 Uiso 0.192(6) 1 calc R U P A 2
C20' C 0.8573(6) 0.8185(14) 0.5774(13) 0.109(7) Uani 0.192(6) 1 d D . P A 2
H20' H 0.874538 0.867626 0.615266 0.130 Uiso 0.192(6) 1 calc R U P A 2
C21' C 0.8953(8) 0.754(2) 0.553(3) 0.114(16) Uani 0.192(6) 1 d D . P A 2
C22' C 0.9600(8) 0.7573(18) 0.5958(13) 0.128(9) Uani 0.192(6) 1 d D . P A 2
H22' H 0.976671 0.804713 0.635717 0.154 Uiso 0.192(6) 1 calc R U P A 2
C23' C 0.9952(10) 0.690(2) 0.576(3) 0.16(2) Uani 0.192(6) 1 d D . P A 2
H23' H 1.037884 0.696180 0.594796 0.190 Uiso 0.192(6) 1 calc R U P A 2
C24' C 0.9696(8) 0.611(2) 0.5274(15) 0.147(12) Uani 0.192(6) 1 d D . P A 2
H24' H 0.995591 0.566880 0.513048 0.176 Uiso 0.192(6) 1 calc R U P A 2
C25' C 0.9079(8) 0.5968(15) 0.4999(14) 0.118(8) Uani 0.192(6) 1 d D . P A 2
H25' H 0.892218 0.540673 0.470786 0.142 Uiso 0.192(6) 1 calc R U P A 2
C26' C 0.8677(7) 0.6666(15) 0.5155(12) 0.099(9) Uani 0.192(6) 1 d D . P A 2
C27' C 0.8042(9) 0.6587(17) 0.4869(19) 0.13(3) Uani 0.192(6) 1 d D . P A 2
H27' H 0.785808 0.603472 0.458727 0.153 Uiso 0.192(6) 1 calc R U P A 2
C28 C 0.66569(9) 0.31322(19) 0.75563(14) 0.0676(7) Uani 1 1 d . . . . .
C29 C 0.70329(9) 0.28863(17) 0.84535(13) 0.0602(6) Uani 1 1 d . . . . .
H29A H 0.676122 0.276497 0.880167 0.072 Uiso 1 1 calc R U . . .
H29B H 0.727449 0.230997 0.845137 0.072 Uiso 1 1 calc R U . . .
C30 C 0.74538(10) 0.37222(19) 0.88101(14) 0.0684(6) Uani 1 1 d . U . . .
C31 C 0.74269(10) 0.42771(17) 0.80243(16) 0.0655(6) Uani 1 1 d . . . . .
C32 C 0.66804(15) 0.2361(2) 0.69369(17) 0.1001(10) Uani 1 1 d . . . . .
H32A H 0.709927 0.226503 0.693475 0.150 Uiso 1 1 calc R U . . .
H32B H 0.643599 0.254954 0.638082 0.150 Uiso 1 1 calc R U . . .
H32C H 0.652096 0.177259 0.709610 0.150 Uiso 1 1 calc R U . . .
C33 C 0.60043(11) 0.3398(3) 0.7499(2) 0.1145(13) Uani 1 1 d . . . . .
H33A H 0.582441 0.290130 0.775729 0.172 Uiso 1 1 calc R U . . .
H33B H 0.577151 0.346475 0.691456 0.172 Uiso 1 1 calc R U . . .
H33C H 0.599966 0.399618 0.778915 0.172 Uiso 1 1 calc R U . . .
C34 C 0.7274(6) 0.4292(12) 0.9416(11) 0.104(3) Uani 0.558(5) 1 d D U P C 1
H34A H 0.733260 0.389812 0.991916 0.125 Uiso 0.558(5) 1 calc R U P C 1
H34B H 0.756726 0.481844 0.957024 0.125 Uiso 0.558(5) 1 calc R U P C 1
C35 C 0.6696(5) 0.4692(6) 0.9244(6) 0.147(3) Uani 0.558(5) 1 d D U P C 1
H35A H 0.661139 0.505959 0.872955 0.221 Uiso 0.558(5) 1 calc R U P C 1
H35B H 0.667846 0.510576 0.970279 0.221 Uiso 0.558(5) 1 calc R U P C 1
H35C H 0.639587 0.418831 0.917886 0.221 Uiso 0.558(5) 1 calc R U P C 1
C36 C 0.8133(7) 0.3273(12) 0.9209(9) 0.093(4) Uani 0.558(5) 1 d D U P C 1
H36A H 0.823938 0.289996 0.877369 0.112 Uiso 0.558(5) 1 calc R U P C 1
H36B H 0.842559 0.379799 0.936633 0.112 Uiso 0.558(5) 1 calc R U P C 1
C37 C 0.8201(3) 0.2662(5) 0.9944(3) 0.109(2) Uani 0.558(5) 1 d D U P C 1
H37A H 0.807140 0.300774 1.036752 0.163 Uiso 0.558(5) 1 calc R U P C 1
H37B H 0.862491 0.247742 1.017006 0.163 Uiso 0.558(5) 1 calc R U P C 1
H37C H 0.795142 0.209553 0.978144 0.163 Uiso 0.558(5) 1 calc R U P C 1
C34' C 0.7166(9) 0.4492(17) 0.9374(14) 0.103(5) Uani 0.442(5) 1 d D U P C 2
H34C H 0.745406 0.501817 0.956575 0.123 Uiso 0.442(5) 1 calc R U P C 2
H34D H 0.678467 0.475993 0.901508 0.123 Uiso 0.442(5) 1 calc R U P C 2
C35' C 0.7047(4) 0.4029(6) 1.0111(4) 0.107(3) Uani 0.442(5) 1 d D U P C 2
H35D H 0.677252 0.349381 0.992529 0.161 Uiso 0.442(5) 1 calc R U P C 2
H35E H 0.686211 0.448572 1.040051 0.161 Uiso 0.442(5) 1 calc R U P C 2
H35F H 0.742811 0.380311 1.048826 0.161 Uiso 0.442(5) 1 calc R U P C 2
C36' C 0.8086(9) 0.3501(14) 0.9287(10) 0.076(3) Uani 0.442(5) 1 d D U P C 2
H36C H 0.806171 0.297381 0.966168 0.091 Uiso 0.442(5) 1 calc R U P C 2
H36D H 0.827842 0.324134 0.887894 0.091 Uiso 0.442(5) 1 calc R U P C 2
C37' C 0.8521(3) 0.4173(7) 0.9794(5) 0.118(3) Uani 0.442(5) 1 d D U P C 2
H37D H 0.861398 0.465976 0.943559 0.176 Uiso 0.442(5) 1 calc R U P C 2
H37E H 0.889209 0.383900 1.008743 0.176 Uiso 0.442(5) 1 calc R U P C 2
H37F H 0.834750 0.447028 1.019963 0.176 Uiso 0.442(5) 1 calc R U P C 2
C38 C 0.78277(13) 0.5150(2) 0.8022(2) 0.0873(8) Uani 1 1 d . . . . .
C39 C 0.83573(12) 0.5034(3) 0.77109(19) 0.0924(10) Uani 1 1 d . . . . .
C40 C 0.86971(18) 0.5873(3) 0.7640(3) 0.1380(16) Uani 1 1 d . . . . .
H40 H 0.858450 0.647564 0.779359 0.166 Uiso 1 1 calc R U . . .
C41 C 0.9189(2) 0.5768(5) 0.7342(4) 0.171(3) Uani 1 1 d . . . . .
H41 H 0.941155 0.631502 0.728885 0.205 Uiso 1 1 calc R U . . .
C42 C 0.93766(19) 0.4898(5) 0.7114(3) 0.151(2) Uani 1 1 d . . . . .
C43 C 0.9908(3) 0.4773(8) 0.6831(4) 0.224(5) Uani 1 1 d . . . . .
H43 H 1.015102 0.530072 0.679337 0.269 Uiso 1 1 calc R U . . .
C44 C 1.0060(3) 0.3881(10) 0.6615(5) 0.242(6) Uani 1 1 d . . . . .
H44 H 1.040711 0.381682 0.642637 0.291 Uiso 1 1 calc R U . . .
C45 C 0.9723(2) 0.3071(6) 0.6662(3) 0.197(3) Uani 1 1 d . . . . .
H45 H 0.983623 0.247058 0.650560 0.237 Uiso 1 1 calc R U . . .
C46 C 0.92174(15) 0.3175(5) 0.6947(2) 0.1395(18) Uani 1 1 d . . . . .
H46 H 0.898505 0.263376 0.698474 0.167 Uiso 1 1 calc R U . . .
C47 C 0.90400(14) 0.4066(4) 0.7181(2) 0.1159(14) Uani 1 1 d . . . . .
C48 C 0.85283(10) 0.4173(3) 0.74861(16) 0.0859(9) Uani 1 1 d . . . . .
H48 H 0.829983 0.363043 0.753455 0.103 Uiso 1 1 calc R U . . .
S1 S 0.82755(4) 0.40524(7) 0.30882(7) 0.1051(3) Uani 1 1 d . . . . .
O3 O 0.88728(10) 0.4212(2) 0.3634(2) 0.1395(10) Uani 1 1 d . . . . .
O4 O 0.81925(13) 0.3159(2) 0.2653(2) 0.1530(11) Uani 1 1 d . . . . .
O5 O 0.77902(9) 0.43338(17) 0.34025(17) 0.1164(8) Uani 1 1 d . . . . .
C49 C 0.8230(3) 0.4871(5) 0.2262(4) 0.1534(17) Uani 1 1 d . . . . .
F1 F 0.86271(18) 0.4675(3) 0.1853(2) 0.2212(16) Uani 1 1 d . . . . .
F2 F 0.76827(19) 0.4905(3) 0.1723(2) 0.2236(16) Uani 1 1 d . . . . .
F3 F 0.83489(15) 0.5775(2) 0.2558(2) 0.1792(12) Uani 1 1 d . . . . .
S2 S 0.53157(3) 0.26839(4) 0.45575(4) 0.06430(19) Uani 1 1 d . . . . .
O6 O 0.48865(12) 0.28627(16) 0.37748(13) 0.1204(8) Uani 1 1 d . . . . .
O7 O 0.52091(10) 0.31801(15) 0.52400(12) 0.0986(6) Uani 1 1 d . . . . .
O8 O 0.59357(9) 0.27015(15) 0.45722(15) 0.1013(6) Uani 1 1 d . . . . .
C50 C 0.51761(14) 0.1450(2) 0.47533(18) 0.0818(7) Uani 1 1 d . . . . .
F4 F 0.52733(11) 0.08881(13) 0.41749(14) 0.1302(7) Uani 1 1 d . . . . .
F5 F 0.46059(9) 0.12986(17) 0.47315(14) 0.1343(8) Uani 1 1 d . . . . .
F6 F 0.55181(11) 0.11615(14) 0.54836(14) 0.1327(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C10 1.273(3) . ?
N1 C1' 1.511(7) . ?
N1 C7 1.526(3) . ?
N1 C1 1.530(6) . ?
N2 C31 1.280(3) . ?
N2 C4 1.515(6) . ?
N2 C28 1.532(3) . ?
N2 C4' 1.556(7) . ?
O1 C17 1.212(6) . ?
O1' C17' 1.180(17) . ?
O2 C38 1.221(4) . ?
C1 C2 1.510(10) . ?
C1 C6 1.515(7) . ?
C2 C3 1.527(10) . ?
C3 C4 1.515(7) . ?
C4 C5 1.511(10) . ?
C5 C6 1.521(10) . ?
C1' C2' 1.513(11) . ?
C1' C6' 1.516(9) . ?
C2' C3' 1.523(12) . ?
C3' C4' 1.506(9) . ?
C4' C5' 1.516(11) . ?
C5' C6' 1.510(11) . ?
C7 C11 1.506(3) . ?
C7 C12 1.517(3) . ?
C7 C8 1.520(3) . ?
C8 C9 1.527(4) . ?
C9 C10 1.505(3) . ?
C9 C15 1.534(4) . ?
C9 C13 1.546(4) . ?
C10 C17 1.498(7) . ?
C10 C17' 1.63(2) . ?
C13 C14 1.512(4) . ?
C15 C16 1.510(4) . ?
C17 C18 1.478(7) . ?
C18 C19 1.368(13) . ?
C18 C27 1.376(9) . ?
C19 C20 1.395(8) . ?
C20 C21 1.390(7) . ?
C21 C22 1.415(8) . ?
C21 C26 1.432(8) . ?
C22 C23 1.346(10) . ?
C23 C24 1.385(10) . ?
C24 C25 1.359(7) . ?
C25 C26 1.428(8) . ?
C26 C27 1.383(9) . ?
C17' C18' 1.479(16) . ?
C18' C27' 1.359(19) . ?
C18' C19' 1.380(19) . ?
C19' C20' 1.374(16) . ?
C20' C21' 1.396(18) . ?
C21' C26' 1.434(18) . ?
C21' C22' 1.446(18) . ?
C22' C23' 1.345(19) . ?
C23' C24' 1.390(19) . ?
C24' C25' 1.371(18) . ?
C25' C26' 1.418(18) . ?
C26' C27' 1.398(18) . ?
C28 C32 1.506(4) . ?
C28 C33 1.516(3) . ?
C28 C29 1.533(3) . ?
C29 C30 1.525(3) . ?
C30 C34 1.437(14) . ?
C30 C36' 1.469(18) . ?
C30 C31 1.508(3) . ?
C30 C36 1.631(15) . ?
C30 C34' 1.685(18) . ?
C31 C38 1.530(4) . ?
C34 C35 1.389(12) . ?
C36 C37 1.464(15) . ?
C34' C35' 1.480(17) . ?
C36' C37' 1.452(17) . ?
C38 C39 1.459(5) . ?
C39 C48 1.354(4) . ?
C39 C40 1.435(4) . ?
C40 C41 1.363(7) . ?
C41 C42 1.382(8) . ?
C42 C47 1.420(7) . ?
C42 C43 1.436(8) . ?
C43 C44 1.373(14) . ?
C44 C45 1.388(12) . ?
C45 C46 1.380(5) . ?
C46 C47 1.404(6) . ?
C47 C48 1.414(4) . ?
S1 O5 1.415(2) . ?
S1 O3 1.425(3) . ?
S1 O4 1.432(3) . ?
S1 C49 1.771(6) . ?
C49 F1 1.314(5) . ?
C49 F2 1.315(6) . ?
C49 F3 1.360(6) . ?
S2 O6 1.410(2) . ?
S2 O7 1.4124(19) . ?
S2 O8 1.414(2) . ?
S2 C50 1.807(3) . ?
C50 F6 1.306(3) . ?
C50 F4 1.312(3) . ?
C50 F5 1.313(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C1' 111.9(3) . . ?
C10 N1 C7 112.68(17) . . ?
C1' N1 C7 135.4(3) . . ?
C10 N1 C1 136.5(3) . . ?
C7 N1 C1 110.7(3) . . ?
C31 N2 C4 114.2(3) . . ?
C31 N2 C28 112.78(17) . . ?
C4 N2 C28 132.9(3) . . ?
C31 N2 C4' 138.8(4) . . ?
C28 N2 C4' 108.3(3) . . ?
C2 C1 C6 113.2(7) . . ?
C2 C1 N1 106.8(5) . . ?
C6 C1 N1 113.7(4) . . ?
C1 C2 C3 109.2(8) . . ?
C4 C3 C2 110.0(7) . . ?
C5 C4 N2 108.7(5) . . ?
C5 C4 C3 111.4(7) . . ?
N2 C4 C3 114.1(4) . . ?
C4 C5 C6 109.6(8) . . ?
C1 C6 C5 109.1(7) . . ?
N1 C1' C2' 115.6(6) . . ?
N1 C1' C6' 106.1(6) . . ?
C2' C1' C6' 111.3(8) . . ?
C1' C2' C3' 109.5(10) . . ?
C4' C3' C2' 108.8(8) . . ?
C3' C4' C5' 112.7(8) . . ?
C3' C4' N2 104.8(6) . . ?
C5' C4' N2 115.1(6) . . ?
C6' C5' C4' 109.8(9) . . ?
C5' C6' C1' 108.9(8) . . ?
C11 C7 C12 110.9(2) . . ?
C11 C7 C8 112.3(2) . . ?
C12 C7 C8 111.9(2) . . ?
C11 C7 N1 110.10(17) . . ?
C12 C7 N1 109.59(18) . . ?
C8 C7 N1 101.61(18) . . ?
C7 C8 C9 108.7(2) . . ?
C10 C9 C8 101.61(19) . . ?
C10 C9 C15 112.6(2) . . ?
C8 C9 C15 112.0(2) . . ?
C10 C9 C13 105.8(2) . . ?
C8 C9 C13 114.0(3) . . ?
C15 C9 C13 110.5(2) . . ?
N1 C10 C17 124.2(4) . . ?
N1 C10 C9 114.1(2) . . ?
C17 C10 C9 121.7(4) . . ?
N1 C10 C17' 127.8(15) . . ?
C9 C10 C17' 115.5(15) . . ?
C14 C13 C9 114.8(3) . . ?
C16 C15 C9 117.0(2) . . ?
O1 C17 C18 126.9(6) . . ?
O1 C17 C10 110.2(5) . . ?
C18 C17 C10 122.7(5) . . ?
C19 C18 C27 120.9(5) . . ?
C19 C18 C17 121.6(6) . . ?
C27 C18 C17 117.4(6) . . ?
C18 C19 C20 120.2(6) . . ?
C21 C20 C19 120.2(6) . . ?
C20 C21 C22 123.2(6) . . ?
C20 C21 C26 118.9(5) . . ?
C22 C21 C26 117.9(5) . . ?
C23 C22 C21 122.5(7) . . ?
C22 C23 C24 119.9(6) . . ?
C25 C24 C23 120.9(5) . . ?
C24 C25 C26 121.2(6) . . ?
C27 C26 C25 123.2(6) . . ?
C27 C26 C21 119.1(5) . . ?
C25 C26 C21 117.5(6) . . ?
C18 C27 C26 120.7(5) . . ?
O1' C17' C18' 108.7(18) . . ?
O1' C17' C10 131.7(16) . . ?
C18' C17' C10 118.4(14) . . ?
C27' C18' C19' 121.8(16) . . ?
C27' C18' C17' 125.1(16) . . ?
C19' C18' C17' 113.1(14) . . ?
C20' C19' C18' 119.7(15) . . ?
C19' C20' C21' 120.8(16) . . ?
C20' C21' C26' 116.6(18) . . ?
C20' C21' C22' 118(2) . . ?
C26' C21' C22' 120.3(19) . . ?
C23' C22' C21' 117.2(18) . . ?
C22' C23' C24' 121.1(19) . . ?
C25' C24' C23' 122.3(19) . . ?
C24' C25' C26' 119.8(18) . . ?
C27' C26' C25' 123(2) . . ?
C27' C26' C21' 120.1(16) . . ?
C25' C26' C21' 116.1(16) . . ?
C18' C27' C26' 119.0(18) . . ?
C32 C28 C33 111.3(3) . . ?
C32 C28 N2 108.64(18) . . ?
C33 C28 N2 110.3(2) . . ?
C32 C28 C29 112.6(2) . . ?
C33 C28 C29 112.5(2) . . ?
N2 C28 C29 100.96(17) . . ?
C30 C29 C28 108.70(18) . . ?
C34 C30 C31 111.9(7) . . ?
C36' C30 C31 111.4(8) . . ?
C34 C30 C29 115.1(7) . . ?
C36' C30 C29 117.5(8) . . ?
C31 C30 C29 101.31(19) . . ?
C34 C30 C36 111.2(8) . . ?
C31 C30 C36 110.4(6) . . ?
C29 C30 C36 106.4(6) . . ?
C36' C30 C34' 108.5(11) . . ?
C31 C30 C34' 103.2(7) . . ?
C29 C30 C34' 113.9(8) . . ?
N2 C31 C30 113.8(2) . . ?
N2 C31 C38 123.2(2) . . ?
C30 C31 C38 122.7(2) . . ?
C35 C34 C30 121.9(13) . . ?
C37 C36 C30 115.2(11) . . ?
C35' C34' C30 112.1(13) . . ?
C37' C36' C30 125.5(14) . . ?
O2 C38 C39 126.3(3) . . ?
O2 C38 C31 115.5(3) . . ?
C39 C38 C31 118.2(3) . . ?
C48 C39 C40 120.1(4) . . ?
C48 C39 C38 122.3(3) . . ?
C40 C39 C38 117.6(4) . . ?
C41 C40 C39 117.7(5) . . ?
C40 C41 C42 123.5(5) . . ?
C41 C42 C47 118.9(4) . . ?
C41 C42 C43 124.0(6) . . ?
C47 C42 C43 117.1(7) . . ?
C44 C43 C42 120.0(8) . . ?
C43 C44 C45 122.9(6) . . ?
C46 C45 C44 117.9(7) . . ?
C45 C46 C47 121.9(6) . . ?
C46 C47 C48 122.0(4) . . ?
C46 C47 C42 120.2(4) . . ?
C48 C47 C42 117.8(5) . . ?
C39 C48 C47 122.0(3) . . ?
O5 S1 O3 115.65(18) . . ?
O5 S1 O4 115.31(15) . . ?
O3 S1 O4 115.03(18) . . ?
O5 S1 C49 103.3(2) . . ?
O3 S1 C49 103.0(2) . . ?
O4 S1 C49 101.8(3) . . ?
F1 C49 F2 108.7(5) . . ?
F1 C49 F3 106.6(5) . . ?
F2 C49 F3 105.4(5) . . ?
F1 C49 S1 111.9(4) . . ?
F2 C49 S1 112.7(4) . . ?
F3 C49 S1 111.2(4) . . ?
O6 S2 O7 114.80(15) . . ?
O6 S2 O8 116.23(16) . . ?
O7 S2 O8 112.55(13) . . ?
O6 S2 C50 102.98(13) . . ?
O7 S2 C50 104.25(14) . . ?
O8 S2 C50 104.05(13) . . ?
F6 C50 F4 108.3(3) . . ?
F6 C50 F5 107.5(2) . . ?
F4 C50 F5 105.1(2) . . ?
F6 C50 S2 112.0(2) . . ?
F4 C50 S2 111.5(2) . . ?
F5 C50 S2 112.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C2 69.2(8) . . . . ?
C7 N1 C1 C2 -113.6(7) . . . . ?
C10 N1 C1 C6 -56.3(7) . . . . ?
C7 N1 C1 C6 120.9(6) . . . . ?
C6 C1 C2 C3 -56.7(13) . . . . ?
N1 C1 C2 C3 177.5(7) . . . . ?
C1 C2 C3 C4 55.9(13) . . . . ?
C31 N2 C4 C5 108.7(8) . . . . ?
C28 N2 C4 C5 -75.2(8) . . . . ?
C31 N2 C4 C3 -126.3(5) . . . . ?
C28 N2 C4 C3 49.8(7) . . . . ?
C2 C3 C4 C5 -58.9(11) . . . . ?
C2 C3 C4 N2 177.6(7) . . . . ?
N2 C4 C5 C6 -173.9(7) . . . . ?
C3 C4 C5 C6 59.5(13) . . . . ?
C2 C1 C6 C5 57.4(12) . . . . ?
N1 C1 C6 C5 179.5(7) . . . . ?
C4 C5 C6 C1 -57.0(13) . . . . ?
C10 N1 C1' C2' 110.6(10) . . . . ?
C7 N1 C1' C2' -67.3(11) . . . . ?
C10 N1 C1' C6' -125.5(5) . . . . ?
C7 N1 C1' C6' 56.6(7) . . . . ?
N1 C1' C2' C3' -178.6(8) . . . . ?
C6' C1' C2' C3' 60.2(16) . . . . ?
C1' C2' C3' C4' -57.4(17) . . . . ?
C2' C3' C4' C5' 57.4(15) . . . . ?
C2' C3' C4' N2 -176.7(8) . . . . ?
C31 N2 C4' C3' -64.4(8) . . . . ?
C28 N2 C4' C3' 119.0(6) . . . . ?
C31 N2 C4' C5' 59.9(11) . . . . ?
C28 N2 C4' C5' -116.6(10) . . . . ?
C3' C4' C5' C6' -57.9(16) . . . . ?
N2 C4' C5' C6' -177.9(8) . . . . ?
C4' C5' C6' C1' 57.0(16) . . . . ?
N1 C1' C6' C5' 173.6(8) . . . . ?
C2' C1' C6' C5' -59.8(13) . . . . ?
C10 N1 C7 C11 112.3(2) . . . . ?
C1' N1 C7 C11 -69.8(4) . . . . ?
C1 N1 C7 C11 -65.6(3) . . . . ?
C10 N1 C7 C12 -125.4(2) . . . . ?
C1' N1 C7 C12 52.5(4) . . . . ?
C1 N1 C7 C12 56.7(3) . . . . ?
C10 N1 C7 C8 -6.9(3) . . . . ?
C1' N1 C7 C8 171.0(4) . . . . ?
C1 N1 C7 C8 175.2(3) . . . . ?
C11 C7 C8 C9 -106.5(3) . . . . ?
C12 C7 C8 C9 128.0(3) . . . . ?
N1 C7 C8 C9 11.1(3) . . . . ?
C7 C8 C9 C10 -11.3(3) . . . . ?
C7 C8 C9 C15 -131.7(3) . . . . ?
C7 C8 C9 C13 102.0(3) . . . . ?
C7 N1 C10 C17 177.3(3) . . . . ?
C1 N1 C10 C17 -5.6(6) . . . . ?
C1' N1 C10 C9 -178.7(3) . . . . ?
C7 N1 C10 C9 -0.3(3) . . . . ?
C1 N1 C10 C9 176.8(3) . . . . ?
C1' N1 C10 C17' -18.0(9) . . . . ?
C7 N1 C10 C17' 160.4(8) . . . . ?
C8 C9 C10 N1 7.3(3) . . . . ?
C15 C9 C10 N1 127.3(2) . . . . ?
C13 C9 C10 N1 -111.9(2) . . . . ?
C8 C9 C10 C17 -170.3(4) . . . . ?
C15 C9 C10 C17 -50.4(4) . . . . ?
C13 C9 C10 C17 70.4(4) . . . . ?
C8 C9 C10 C17' -155.9(10) . . . . ?
C15 C9 C10 C17' -36.0(10) . . . . ?
C13 C9 C10 C17' 84.8(10) . . . . ?
C10 C9 C13 C14 173.5(3) . . . . ?
C8 C9 C13 C14 62.7(4) . . . . ?
C15 C9 C13 C14 -64.4(4) . . . . ?
C10 C9 C15 C16 -60.4(3) . . . . ?
C8 C9 C15 C16 53.3(3) . . . . ?
C13 C9 C15 C16 -178.5(3) . . . . ?
N1 C10 C17 O1 -87.2(7) . . . . ?
C9 C10 C17 O1 90.2(7) . . . . ?
N1 C10 C17 C18 96.6(8) . . . . ?
C9 C10 C17 C18 -86.0(8) . . . . ?
O1 C17 C18 C19 162.5(8) . . . . ?
C10 C17 C18 C19 -21.9(12) . . . . ?
O1 C17 C18 C27 -14.8(13) . . . . ?
C10 C17 C18 C27 160.7(7) . . . . ?
C27 C18 C19 C20 1.0(10) . . . . ?
C17 C18 C19 C20 -176.3(7) . . . . ?
C18 C19 C20 C21 -1.4(9) . . . . ?
C19 C20 C21 C22 -179.8(6) . . . . ?
C19 C20 C21 C26 1.0(8) . . . . ?
C20 C21 C22 C23 177.1(7) . . . . ?
C26 C21 C22 C23 -3.8(10) . . . . ?
C21 C22 C23 C24 1.2(13) . . . . ?
C22 C23 C24 C25 0.2(13) . . . . ?
C23 C24 C25 C26 1.2(12) . . . . ?
C24 C25 C26 C27 -179.2(7) . . . . ?
C24 C25 C26 C21 -3.7(11) . . . . ?
C20 C21 C26 C27 -0.3(10) . . . . ?
C22 C21 C26 C27 -179.5(6) . . . . ?
C20 C21 C26 C25 -176.0(6) . . . . ?
C22 C21 C26 C25 4.8(10) . . . . ?
C19 C18 C27 C26 -0.2(10) . . . . ?
C17 C18 C27 C26 177.1(7) . . . . ?
C25 C26 C27 C18 175.3(7) . . . . ?
C21 C26 C27 C18 -0.1(11) . . . . ?
N1 C10 C17' O1' -99(4) . . . . ?
C9 C10 C17' O1' 62(4) . . . . ?
N1 C10 C17' C18' 96(3) . . . . ?
C9 C10 C17' C18' -104(3) . . . . ?
O1' C17' C18' C27' -179(3) . . . . ?
C10 C17' C18' C27' -10(5) . . . . ?
O1' C17' C18' C19' 1(4) . . . . ?
C10 C17' C18' C19' 169(3) . . . . ?
C27' C18' C19' C20' 2(4) . . . . ?
C17' C18' C19' C20' -177(3) . . . . ?
C18' C19' C20' C21' 9(4) . . . . ?
C19' C20' C21' C26' -17(5) . . . . ?
C19' C20' C21' C22' -172(3) . . . . ?
C20' C21' C22' C23' 175(4) . . . . ?
C26' C21' C22' C23' 21(6) . . . . ?
C21' C22' C23' C24' -11(6) . . . . ?
C22' C23' C24' C25' -2(6) . . . . ?
C23' C24' C25' C26' 5(5) . . . . ?
C24' C25' C26' C27' 178(2) . . . . ?
C24' C25' C26' C21' 6(4) . . . . ?
C20' C21' C26' C27' 15(5) . . . . ?
C22' C21' C26' C27' 169(3) . . . . ?
C20' C21' C26' C25' -173(3) . . . . ?
C22' C21' C26' C25' -19(5) . . . . ?
C19' C18' C27' C26' -4(5) . . . . ?
C17' C18' C27' C26' 175(3) . . . . ?
C25' C26' C27' C18' -176(3) . . . . ?
C21' C26' C27' C18' -4(4) . . . . ?
C31 N2 C28 C32 -124.6(2) . . . . ?
C4 N2 C28 C32 59.3(4) . . . . ?
C4' N2 C28 C32 52.9(3) . . . . ?
C31 N2 C28 C33 113.2(2) . . . . ?
C4 N2 C28 C33 -62.9(4) . . . . ?
C4' N2 C28 C33 -69.3(3) . . . . ?
C31 N2 C28 C29 -6.0(3) . . . . ?
C4 N2 C28 C29 177.9(3) . . . . ?
C4' N2 C28 C29 171.5(3) . . . . ?
C32 C28 C29 C30 129.1(2) . . . . ?
C33 C28 C29 C30 -104.2(3) . . . . ?
N2 C28 C29 C30 13.4(2) . . . . ?
C28 C29 C30 C34 105.5(8) . . . . ?
C28 C29 C30 C36' -137.0(9) . . . . ?
C28 C29 C30 C31 -15.5(2) . . . . ?
C28 C29 C30 C36 -130.9(6) . . . . ?
C28 C29 C30 C34' 94.6(8) . . . . ?
C4 N2 C31 C30 172.7(3) . . . . ?
C28 N2 C31 C30 -4.1(3) . . . . ?
C4' N2 C31 C30 179.5(4) . . . . ?
C4 N2 C31 C38 -1.3(4) . . . . ?
C28 N2 C31 C38 -178.1(2) . . . . ?
C4' N2 C31 C38 5.4(6) . . . . ?
C34 C30 C31 N2 -110.9(7) . . . . ?
C36' C30 C31 N2 138.1(8) . . . . ?
C29 C30 C31 N2 12.3(3) . . . . ?
C36 C30 C31 N2 124.8(6) . . . . ?
C34' C30 C31 N2 -105.7(9) . . . . ?
C34 C30 C31 C38 63.2(7) . . . . ?
C36' C30 C31 C38 -47.9(8) . . . . ?
C29 C30 C31 C38 -173.6(2) . . . . ?
C36 C30 C31 C38 -61.2(7) . . . . ?
C34' C30 C31 C38 68.3(9) . . . . ?
C31 C30 C34 C35 61.0(14) . . . . ?
C29 C30 C34 C35 -54.0(15) . . . . ?
C36 C30 C34 C35 -175.1(14) . . . . ?
C34 C30 C36 C37 59.2(12) . . . . ?
C31 C30 C36 C37 -175.9(8) . . . . ?
C29 C30 C36 C37 -66.8(11) . . . . ?
C36' C30 C34' C35' -72.1(18) . . . . ?
C31 C30 C34' C35' 169.7(12) . . . . ?
C29 C30 C34' C35' 60.8(16) . . . . ?
C31 C30 C36' C37' 75.3(17) . . . . ?
C29 C30 C36' C37' -168.5(12) . . . . ?
C34' C30 C36' C37' -37.6(18) . . . . ?
N2 C31 C38 O2 97.0(3) . . . . ?
C30 C31 C38 O2 -76.5(3) . . . . ?
N2 C31 C38 C39 -83.6(3) . . . . ?
C30 C31 C38 C39 102.9(3) . . . . ?
O2 C38 C39 C48 174.3(3) . . . . ?
C31 C38 C39 C48 -5.0(4) . . . . ?
O2 C38 C39 C40 -6.3(5) . . . . ?
C31 C38 C39 C40 174.4(3) . . . . ?
C48 C39 C40 C41 0.0(5) . . . . ?
C38 C39 C40 C41 -179.4(3) . . . . ?
C39 C40 C41 C42 -0.6(7) . . . . ?
C40 C41 C42 C47 0.8(8) . . . . ?
C40 C41 C42 C43 -177.4(5) . . . . ?
C41 C42 C43 C44 -179.8(8) . . . . ?
C47 C42 C43 C44 1.9(11) . . . . ?
C42 C43 C44 C45 -0.6(15) . . . . ?
C43 C44 C45 C46 -0.5(13) . . . . ?
C44 C45 C46 C47 0.2(7) . . . . ?
C45 C46 C47 C48 -178.9(3) . . . . ?
C45 C46 C47 C42 1.2(6) . . . . ?
C41 C42 C47 C46 179.5(5) . . . . ?
C43 C42 C47 C46 -2.2(6) . . . . ?
C41 C42 C47 C48 -0.5(6) . . . . ?
C43 C42 C47 C48 177.9(4) . . . . ?
C40 C39 C48 C47 0.2(4) . . . . ?
C38 C39 C48 C47 179.6(2) . . . . ?
C46 C47 C48 C39 -179.9(3) . . . . ?
C42 C47 C48 C39 0.0(4) . . . . ?
O5 S1 C49 F1 -175.7(4) . . . . ?
O3 S1 C49 F1 63.6(5) . . . . ?
O4 S1 C49 F1 -55.8(5) . . . . ?
O5 S1 C49 F2 -52.9(5) . . . . ?
O3 S1 C49 F2 -173.6(4) . . . . ?
O4 S1 C49 F2 67.0(5) . . . . ?
O5 S1 C49 F3 65.2(4) . . . . ?
O3 S1 C49 F3 -55.5(4) . . . . ?
O4 S1 C49 F3 -174.9(3) . . . . ?
O6 S2 C50 F6 -177.0(2) . . . . ?
O7 S2 C50 F6 -56.8(3) . . . . ?
O8 S2 C50 F6 61.3(2) . . . . ?
O6 S2 C50 F4 61.5(3) . . . . ?
O7 S2 C50 F4 -178.4(2) . . . . ?
O8 S2 C50 F4 -60.2(2) . . . . ?
O6 S2 C50 F5 -56.1(2) . . . . ?
O7 S2 C50 F5 64.1(2) . . . . ?
O8 S2 C50 F5 -177.8(2) . . . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.035




