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

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

data_sjg-dsv-8-24_mo
_database_code_depnum_ccdc_archive 'CCDC 1907330'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology bombay
India
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-10-25
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H20 N O2 S2'
_chemical_formula_sum            'C16 H20 N O2 S2'
_chemical_formula_weight         322.45
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6010(5)
_cell_length_b                   11.7414(5)
_cell_length_c                   12.8810(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1603.31(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7400
_cell_measurement_theta_min      2.3570
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4842
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  19.00   0.50    6.00    --  -20.00 -72.00-180.00  254
  2  ω    -35.00  -5.00   0.50    6.00    --  -20.00  72.00 -36.00   60
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0405004000
_diffrn_orient_matrix_UB_12      0.0469037000
_diffrn_orient_matrix_UB_13      0.0097215000
_diffrn_orient_matrix_UB_21      -0.0508558000
_diffrn_orient_matrix_UB_22      0.0379953000
_diffrn_orient_matrix_UB_23      -0.0089578000
_diffrn_orient_matrix_UB_31      -0.0159339000
_diffrn_orient_matrix_UB_32      -0.0021423000
_diffrn_orient_matrix_UB_33      0.0534409000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                2511
_reflns_number_total             2741
_reflns_odcompleteness_completeness 90.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.11
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 
;
 Flack x determined using 899 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1220P)²+0.9790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2092
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 N1(H1), C9(H9), C12(H12)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C7(H7), C3(H3), C4(H4), C15(H15), C16(H16)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.76604(15) -0.54294(13) -0.34029(12) 0.0187(5) Uani 1 1 d . . . . .
S2 S -0.3037(2) -0.5695(2) -0.2444(2) 0.0498(7) Uani 1 1 d . . . . .
O1 O -0.8508(4) -0.5375(4) -0.4270(3) 0.0240(11) Uani 1 1 d . . . . .
O2 O -0.7128(5) -0.4393(4) -0.2991(4) 0.0245(11) Uani 1 1 d . . . . .
C14 C -0.4014(5) -0.5205(4) -0.4299(4) 0.0081(11) Uani 1 1 d . U . . .
H14 H -0.454922 -0.514755 -0.488847 0.010 Uiso 1 1 calc R . . . .
C2 C -0.9639(7) -0.7300(6) -0.0772(6) 0.0226(15) Uani 1 1 d . . . . .
C6 C -0.9452(6) -0.6854(6) -0.2589(5) 0.0218(14) Uani 1 1 d . . . . .
H6 H -0.973653 -0.694432 -0.328314 0.026 Uiso 1 1 calc R . . . .
N1 N -0.6473(5) -0.6226(5) -0.3762(4) 0.0188(12) Uani 1 1 d . . . . .
H1 H -0.604093 -0.573309 -0.428566 0.023 Uiso 1 1 calc R . . . .
C7 C -1.0042(7) -0.7436(6) -0.1793(6) 0.0252(16) Uani 1 1 d . . . . .
H7 H -1.072592 -0.793170 -0.194334 0.030 Uiso 1 1 calc R . . . .
C3 C -0.8646(7) -0.6545(6) -0.0568(5) 0.0251(16) Uani 1 1 d . . . . .
H3 H -0.837481 -0.643665 0.012806 0.030 Uiso 1 1 calc R . . . .
C4 C -0.8053(6) -0.5955(6) -0.1359(5) 0.0206(14) Uani 1 1 d . . . . .
H4 H -0.739073 -0.543494 -0.121000 0.025 Uiso 1 1 calc R . . . .
C9 C -0.6743(7) -0.7296(5) -0.4381(5) 0.0213(15) Uani 1 1 d . . . . .
H9 H -0.753110 -0.766411 -0.411656 0.026 Uiso 1 1 calc R . . . .
C8 C -0.6876(7) -0.7048(7) -0.5540(5) 0.0277(16) Uani 1 1 d . . . . .
H8A H -0.764258 -0.660057 -0.566024 0.041 Uiso 1 1 calc GR . . . .
H8B H -0.693012 -0.776721 -0.592267 0.041 Uiso 1 1 calc GR . . . .
H8C H -0.614004 -0.661649 -0.577937 0.041 Uiso 1 1 calc GR . . . .
C10 C -0.5591(7) -0.8038(6) -0.4103(6) 0.0252(16) Uani 1 1 d . . . . .
H10A H -0.579579 -0.885727 -0.416657 0.030 Uiso 1 1 calc R . . . .
H10B H -0.486817 -0.786096 -0.456192 0.030 Uiso 1 1 calc R . . . .
C12 C -0.5451(6) -0.6423(6) -0.2980(5) 0.0199(15) Uani 1 1 d . . . . .
H12 H -0.574163 -0.616956 -0.227840 0.024 Uiso 1 1 calc R . . . .
C1 C -1.0266(8) -0.7922(7) 0.0120(6) 0.0361(19) Uani 1 1 d . . . . .
H1A H -1.081783 -0.739510 0.049656 0.054 Uiso 1 1 calc GR . . . .
H1B H -0.961913 -0.821697 0.059188 0.054 Uiso 1 1 calc GR . . . .
H1C H -1.076779 -0.855640 -0.015253 0.054 Uiso 1 1 calc GR . . . .
C13 C -0.4269(6) -0.5788(6) -0.3278(5) 0.0221(15) Uani 1 1 d . . . . .
C5 C -0.8443(6) -0.6136(5) -0.2375(5) 0.0165(13) Uani 1 1 d . . . . .
C11 C -0.5294(7) -0.7733(6) -0.2993(5) 0.0268(17) Uani 1 1 d . . . . .
H11A H -0.442242 -0.795677 -0.280759 0.032 Uiso 1 1 calc R . . . .
H11B H -0.589086 -0.810360 -0.250806 0.032 Uiso 1 1 calc R . . . .
C15 C -0.2712(8) -0.4740(7) -0.4158(8) 0.045(2) Uani 1 1 d . . . . .
H15 H -0.230198 -0.432294 -0.469201 0.054 Uiso 1 1 calc R . . . .
C16 C -0.2156(8) -0.4938(7) -0.3252(9) 0.049(3) Uani 1 1 d . . . . .
H16 H -0.133515 -0.467156 -0.308376 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.435(5) . ?
S1 O2 1.442(5) . ?
S1 N1 1.635(6) . ?
S1 C5 1.769(6) . ?
S2 C13 1.695(7) . ?
S2 C16 1.657(10) . ?
C14 C13 1.508(8) . ?
C14 C15 1.495(10) . ?
C2 C7 1.392(10) . ?
C2 C3 1.400(10) . ?
C2 C1 1.515(10) . ?
C6 C7 1.382(10) . ?
C6 C5 1.389(9) . ?
N1 C9 1.514(8) . ?
N1 C12 1.497(8) . ?
C3 C4 1.384(9) . ?
C4 C5 1.389(9) . ?
C9 C8 1.528(9) . ?
C9 C10 1.543(10) . ?
C10 C11 1.506(10) . ?
C12 C13 1.508(9) . ?
C12 C11 1.547(9) . ?
C15 C16 1.328(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.6(3) . . ?
O1 S1 N1 106.7(3) . . ?
O1 S1 C5 108.0(3) . . ?
O2 S1 N1 106.6(3) . . ?
O2 S1 C5 107.7(3) . . ?
N1 S1 C5 107.7(3) . . ?
C16 S2 C13 94.0(4) . . ?
C15 C14 C13 103.0(6) . . ?
C7 C2 C3 118.7(6) . . ?
C7 C2 C1 121.7(7) . . ?
C3 C2 C1 119.5(7) . . ?
C7 C6 C5 120.1(6) . . ?
C9 N1 S1 118.5(5) . . ?
C12 N1 S1 117.1(4) . . ?
C12 N1 C9 111.3(5) . . ?
C6 C7 C2 120.3(6) . . ?
C4 C3 C2 121.3(7) . . ?
C3 C4 C5 118.8(6) . . ?
N1 C9 C8 111.9(6) . . ?
N1 C9 C10 101.3(5) . . ?
C8 C9 C10 114.0(6) . . ?
C11 C10 C9 104.6(6) . . ?
N1 C12 C13 110.7(5) . . ?
N1 C12 C11 102.9(5) . . ?
C13 C12 C11 113.6(6) . . ?
C14 C13 S2 112.7(5) . . ?
C14 C13 C12 126.6(6) . . ?
C12 C13 S2 120.7(5) . . ?
C6 C5 S1 119.8(5) . . ?
C6 C5 C4 120.6(6) . . ?
C4 C5 S1 119.6(5) . . ?
C10 C11 C12 103.0(6) . . ?
C16 C15 C14 116.9(7) . . ?
C15 C16 S2 113.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.825
####################################################################### 
# 
# 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_sjg-rp-03-217-p_mo
_database_code_depnum_ccdc_archive 'CCDC 1907331'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology bombay
India
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 N O2 S'
_chemical_formula_sum            'C21 H27 N O2 S'
_chemical_formula_weight         357.49
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.0063(3)
_cell_length_b                   12.0533(8)
_cell_length_c                   19.6151(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1892.90(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4333
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.7980
_cell_measurement_theta_min      2.6700
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5668
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.677
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  70.00   0.50    8.00    --  -20.00  72.00  36.00  258
  2  ω   -102.00 -73.50   0.50    8.00    --  -20.00 -72.00  36.00   57
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0077519000
_diffrn_orient_matrix_UB_12      -0.0021322000
_diffrn_orient_matrix_UB_13      0.0359793000
_diffrn_orient_matrix_UB_21      0.0867668000
_diffrn_orient_matrix_UB_22      0.0109232000
_diffrn_orient_matrix_UB_23      -0.0029169000
_diffrn_orient_matrix_UB_31      -0.0163108000
_diffrn_orient_matrix_UB_32      0.0577897000
_diffrn_orient_matrix_UB_33      0.0018520000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                2885
_reflns_number_total             3261
_reflns_odcompleteness_completeness 89.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.15
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 1012 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+0.6757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C6(H6), C17(H17), C7(H7), C15(H15), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.06066(11) -0.75124(10) -0.73293(4) 0.0349(3) Uani 1 1 d . . . . .
O1 O 0.1191(4) -0.6443(3) -0.71148(14) 0.0526(10) Uani 1 1 d . . . . .
O2 O 0.1413(4) -0.8486(3) -0.70838(13) 0.0537(10) Uani 1 1 d . . . . .
N1 N -0.1354(4) -0.7594(3) -0.71225(12) 0.0247(7) Uani 1 1 d . . . . .
C19 C -0.4773(5) -0.6131(3) -0.62663(17) 0.0258(8) Uani 1 1 d . . . . .
H19 H -0.550421 -0.606752 -0.664563 0.031 Uiso 1 1 calc R . . . .
C16 C -0.2620(5) -0.6285(3) -0.51579(17) 0.0253(8) Uani 1 1 d . . . . .
C6 C 0.0316(6) -0.6621(3) -0.86004(19) 0.0337(10) Uani 1 1 d . . . . .
H6 H 0.009911 -0.593791 -0.837503 0.040 Uiso 1 1 calc R . . . .
C18 C -0.5388(5) -0.5936(3) -0.56089(18) 0.0266(8) Uani 1 1 d . . . . .
C17 C -0.4307(5) -0.6025(3) -0.50637(16) 0.0276(8) Uani 1 1 d . . . . .
H17 H -0.471644 -0.590592 -0.461503 0.033 Uiso 1 1 calc R . . . .
C14 C -0.3112(5) -0.6415(3) -0.63741(17) 0.0233(8) Uani 1 1 d . . . . .
C7 C 0.0246(7) -0.6682(4) -0.9308(2) 0.0444(12) Uani 1 1 d . . . . .
H7 H -0.001728 -0.603737 -0.956455 0.053 Uiso 1 1 calc R . . . .
C15 C -0.2054(5) -0.6482(3) -0.58139(16) 0.0239(8) Uani 1 1 d . . . . .
H15 H -0.091362 -0.666834 -0.588284 0.029 Uiso 1 1 calc R . . . .
C5 C 0.0699(4) -0.7554(3) -0.82298(16) 0.0261(8) Uani 1 1 d . . . . .
C2 C 0.0554(5) -0.7663(4) -0.96399(18) 0.0363(9) Uani 1 1 d . . . . .
C4 C 0.1040(6) -0.8542(4) -0.8557(2) 0.0404(11) Uani 1 1 d . . . . .
H4 H 0.132624 -0.918478 -0.830178 0.049 Uiso 1 1 calc R . . . .
C8 C -0.2209(5) -0.8672(3) -0.72469(18) 0.0290(9) Uani 1 1 d . . . . .
H8 H -0.133564 -0.921760 -0.738894 0.035 Uiso 1 1 calc R . . . .
C11 C -0.3640(5) -0.6543(3) -0.76773(19) 0.0309(9) Uani 1 1 d . . . . .
H11A H -0.441696 -0.591437 -0.760762 0.037 Uiso 1 1 calc R . . . .
H11B H -0.303364 -0.641332 -0.810991 0.037 Uiso 1 1 calc R . . . .
C21 C -0.1453(5) -0.6293(3) -0.45523(17) 0.0316(9) Uani 1 1 d . . . . .
H21A H -0.110543 -0.553187 -0.444831 0.047 Uiso 1 1 calc GR . . . .
H21B H -0.046700 -0.674235 -0.465914 0.047 Uiso 1 1 calc GR . . . .
H21C H -0.202939 -0.660946 -0.415686 0.047 Uiso 1 1 calc GR . . . .
C9 C -0.3447(5) -0.8571(3) -0.78321(18) 0.0328(9) Uani 1 1 d . . . . .
H9A H -0.282552 -0.847149 -0.826408 0.039 Uiso 1 1 calc R . . . .
H9B H -0.409703 -0.926752 -0.786766 0.039 Uiso 1 1 calc R . . . .
C13 C -0.2997(6) -0.9107(3) -0.65921(19) 0.0374(10) Uani 1 1 d . . . . .
H13A H -0.215203 -0.912924 -0.623082 0.056 Uiso 1 1 calc GR . . . .
H13B H -0.343326 -0.985585 -0.666991 0.056 Uiso 1 1 calc GR . . . .
H13C H -0.391175 -0.861534 -0.645446 0.056 Uiso 1 1 calc GR . . . .
C20 C -0.7212(5) -0.5657(4) -0.5505(2) 0.0386(10) Uani 1 1 d . . . . .
H20A H -0.731397 -0.488804 -0.534874 0.058 Uiso 1 1 calc GR . . . .
H20B H -0.769085 -0.615645 -0.516308 0.058 Uiso 1 1 calc GR . . . .
H20C H -0.781215 -0.574580 -0.593736 0.058 Uiso 1 1 calc GR . . . .
C12 C -0.2388(5) -0.6569(3) -0.70933(17) 0.0268(9) Uani 1 1 d . . . . .
H12 H -0.160780 -0.593408 -0.717029 0.032 Uiso 1 1 calc R . . . .
C3 C 0.0960(6) -0.8584(4) -0.9266(2) 0.0432(12) Uani 1 1 d . . . . .
H3 H 0.119055 -0.926223 -0.949346 0.052 Uiso 1 1 calc R . . . .
C10 C -0.4641(5) -0.7606(4) -0.77378(17) 0.0357(9) Uani 1 1 d . . . . .
H10A H -0.540807 -0.755804 -0.813244 0.043 Uiso 1 1 calc R . . . .
H10B H -0.531697 -0.771824 -0.732103 0.043 Uiso 1 1 calc R . . . .
C1 C 0.0438(7) -0.7722(5) -1.04148(19) 0.0578(14) Uani 1 1 d . . . . .
H1A H -0.038901 -0.828215 -1.054535 0.087 Uiso 1 1 calc GR . . . .
H1B H 0.153023 -0.792335 -1.060325 0.087 Uiso 1 1 calc GR . . . .
H1C H 0.009851 -0.699697 -1.059404 0.087 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.434(3) . ?
S1 O2 1.423(3) . ?
S1 N1 1.624(3) . ?
S1 C5 1.769(3) . ?
N1 C8 1.488(5) . ?
N1 C12 1.488(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.400(5) . ?
C19 C14 1.389(5) . ?
C16 C17 1.399(5) . ?
C16 C15 1.385(5) . ?
C16 C21 1.511(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(6) . ?
C6 C5 1.375(5) . ?
C18 C17 1.380(5) . ?
C18 C20 1.512(5) . ?
C17 H17 0.9500 . ?
C14 C15 1.390(5) . ?
C14 C12 1.536(5) . ?
C7 H7 0.9500 . ?
C7 C2 1.372(6) . ?
C15 H15 0.9500 . ?
C5 C4 1.380(6) . ?
C2 C3 1.370(6) . ?
C2 C1 1.524(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.393(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.521(6) . ?
C8 C13 1.524(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(5) . ?
C11 C10 1.515(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.517(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 H12 1.0000 . ?
C3 H3 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 107.25(19) . . ?
O1 S1 C5 107.75(19) . . ?
O2 S1 O1 119.6(2) . . ?
O2 S1 N1 107.7(2) . . ?
O2 S1 C5 107.18(18) . . ?
N1 S1 C5 106.75(15) . . ?
C8 N1 S1 117.2(3) . . ?
C12 N1 S1 119.8(3) . . ?
C12 N1 C8 118.3(3) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C14 C19 C18 121.2(3) . . ?
C17 C16 C21 119.6(3) . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 C21 121.8(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(4) . . ?
C19 C18 C20 120.1(3) . . ?
C17 C18 C19 118.7(3) . . ?
C17 C18 C20 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C19 C14 C15 118.5(3) . . ?
C19 C14 C12 122.0(3) . . ?
C15 C14 C12 119.3(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 C6 120.8(4) . . ?
C2 C7 H7 119.6 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C6 C5 S1 119.7(3) . . ?
C6 C5 C4 120.3(3) . . ?
C4 C5 S1 119.8(3) . . ?
C7 C2 C1 120.1(4) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 120.8(4) . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C3 C4 H4 120.5 . . ?
N1 C8 H8 107.3 . . ?
N1 C8 C9 110.7(3) . . ?
N1 C8 C13 110.7(3) . . ?
C9 C8 H8 107.3 . . ?
C9 C8 C13 113.2(4) . . ?
C13 C8 H8 107.3 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C10 C11 C12 112.9(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.3(3) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C12 C14 110.2(3) . . ?
N1 C12 C11 110.8(3) . . ?
N1 C12 H12 106.4 . . ?
C14 C12 H12 106.4 . . ?
C11 C12 C14 116.1(3) . . ?
C11 C12 H12 106.4 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C11 C10 C9 109.0(3) . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.810
####################################################################### 
# 
# 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_sjg-rp-03-207_mo
_database_code_depnum_ccdc_archive 'CCDC 1907332'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology bombay
India
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H23 N O3 S'
_chemical_formula_sum            'C20 H23 N O3 S'
_chemical_formula_weight         357.45
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.4626(3)
_cell_length_b                   7.6863(3)
_cell_length_c                   36.6394(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1820.01(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.2810
_cell_measurement_theta_min      2.8690
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6721
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00   8.50   0.50    8.00    --  -20.00 -72.00 -36.00  237
  2  ω    -33.50  15.00   0.50    8.00    --  -20.00 -72.00 108.00   97
  3  ω    -63.00 -33.50   0.50    8.00    --  -20.00   0.00-108.00   59
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1015922000
_diffrn_orient_matrix_UB_12      -0.0338065000
_diffrn_orient_matrix_UB_13      -0.0018249000
_diffrn_orient_matrix_UB_21      0.0085811000
_diffrn_orient_matrix_UB_22      -0.0057197000
_diffrn_orient_matrix_UB_23      0.0192736000
_diffrn_orient_matrix_UB_31      -0.0406377000
_diffrn_orient_matrix_UB_32      -0.0856466000
_diffrn_orient_matrix_UB_33      -0.0005228000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                2815
_reflns_number_total             3129
_reflns_odcompleteness_completeness 91.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.03
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+0.2993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C6(H6), C7(H7), C12(H12), C18(H18), C3(H3), C16(H16),
 C4(H4)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38417(13) 0.59830(10) 0.65067(2) 0.0255(2) Uani 1 1 d . . . . .
O3 O 0.7583(4) 1.0510(3) 0.50571(7) 0.0345(6) Uani 1 1 d . . . . .
O2 O 0.4180(4) 0.7681(3) 0.63571(7) 0.0348(6) Uani 1 1 d . . . . .
O1 O 0.1776(3) 0.5441(3) 0.65924(7) 0.0353(6) Uani 1 1 d . . . . .
N1 N 0.4751(4) 0.4546(4) 0.62099(7) 0.0225(6) Uani 1 1 d . . . . .
C19 C 0.5324(5) 0.6939(4) 0.55636(9) 0.0251(8) Uani 1 1 d . . . . .
H19 H 0.403369 0.634919 0.557186 0.030 Uiso 1 1 calc R . . . .
C13 C 0.6731(5) 0.4885(4) 0.60399(9) 0.0230(7) Uani 1 1 d . . . . .
C14 C 0.6921(5) 0.6429(4) 0.57983(8) 0.0226(8) Uani 1 1 d . . . . .
C15 C 0.8777(5) 0.7344(4) 0.57840(9) 0.0273(8) Uani 1 1 d . . . . .
H15 H 0.987266 0.702326 0.594321 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7337(5) 0.6466(4) 0.69144(9) 0.0274(8) Uani 1 1 d . . . . .
H6 H 0.792414 0.696762 0.670126 0.033 Uiso 1 1 calc R . . . .
C2 C 0.7657(5) 0.5653(5) 0.75501(10) 0.0323(9) Uani 1 1 d . . . . .
C7 C 0.8478(5) 0.6354(5) 0.72336(9) 0.0321(9) Uani 1 1 d . . . . .
H7 H 0.986213 0.677011 0.723535 0.039 Uiso 1 1 calc R . . . .
C11 C 0.8149(5) 0.2046(5) 0.62733(11) 0.0324(9) Uani 1 1 d . . . . .
H11A H 0.936733 0.197538 0.643649 0.039 Uiso 1 1 calc R . . . .
H11B H 0.822230 0.105762 0.610054 0.039 Uiso 1 1 calc R . . . .
C10 C 0.6190(5) 0.1884(4) 0.65006(9) 0.0305(8) Uani 1 1 d . . . . .
H10A H 0.638172 0.249129 0.673642 0.037 Uiso 1 1 calc R . . . .
H10B H 0.591211 0.064115 0.655228 0.037 Uiso 1 1 calc R . . . .
C9 C 0.3841(6) 0.1711(4) 0.59471(10) 0.0326(8) Uani 1 1 d . . . . .
H9A H 0.262936 0.224549 0.583159 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.354050 0.049022 0.600293 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.502452 0.177629 0.578051 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.8239(5) 0.3704(4) 0.60645(9) 0.0278(8) Uani 1 1 d . . . . .
H12 H 0.948516 0.394474 0.593672 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5602(5) 0.8285(4) 0.53212(9) 0.0256(8) Uani 1 1 d . . . . .
H18 H 0.450626 0.860763 0.516209 0.031 Uiso 1 1 calc R . . . .
C8 C 0.4347(5) 0.2674(4) 0.62973(10) 0.0253(8) Uani 1 1 d . . . . .
H8 H 0.311073 0.261401 0.646083 0.030 Uiso 1 1 calc R . . . .
C5 C 0.5312(5) 0.5830(4) 0.69101(9) 0.0234(7) Uani 1 1 d . . . . .
C3 C 0.5642(5) 0.4995(5) 0.75379(10) 0.0320(9) Uani 1 1 d . . . . .
H3 H 0.506160 0.448468 0.775068 0.038 Uiso 1 1 calc R . . . .
C17 C 0.7474(5) 0.9179(4) 0.53067(9) 0.0267(8) Uani 1 1 d . . . . .
C16 C 0.9067(5) 0.8717(4) 0.55420(9) 0.0288(8) Uani 1 1 d . . . . .
H16 H 1.034197 0.933252 0.553767 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4473(5) 0.5075(4) 0.72197(10) 0.0294(8) Uani 1 1 d . . . . .
H4 H 0.310932 0.461497 0.721475 0.035 Uiso 1 1 calc R . . . .
C20 C 0.9402(6) 1.1554(5) 0.50558(11) 0.0424(10) Uani 1 1 d . . . . .
H20A H 0.924933 1.248989 0.487617 0.064 Uiso 1 1 calc GR . . . .
H20B H 1.059789 1.083259 0.499158 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.960992 1.205808 0.529869 0.064 Uiso 1 1 calc GR . . . .
C1 C 0.8898(7) 0.5635(6) 0.78986(10) 0.0456(10) Uani 1 1 d . . . . .
H1A H 1.029083 0.519027 0.784860 0.068 Uiso 1 1 calc GR . . . .
H1B H 0.821507 0.488324 0.807789 0.068 Uiso 1 1 calc GR . . . .
H1C H 0.899551 0.682008 0.799583 0.068 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.432(2) . ?
S1 O1 1.434(2) . ?
S1 N1 1.658(3) . ?
S1 C5 1.761(3) . ?
O3 C17 1.374(4) . ?
O3 C20 1.423(4) . ?
N1 C13 1.447(4) . ?
N1 C8 1.497(4) . ?
C19 C14 1.399(4) . ?
C19 C18 1.375(5) . ?
C13 C14 1.486(4) . ?
C13 C12 1.334(4) . ?
C14 C15 1.392(5) . ?
C15 C16 1.391(5) . ?
C6 C7 1.385(5) . ?
C6 C5 1.397(4) . ?
C2 C7 1.384(5) . ?
C2 C3 1.397(5) . ?
C2 C1 1.508(5) . ?
C11 C10 1.521(5) . ?
C11 C12 1.487(5) . ?
C10 C8 1.530(5) . ?
C9 C8 1.517(5) . ?
C18 C17 1.393(4) . ?
C5 C4 1.385(5) . ?
C3 C4 1.391(5) . ?
C17 C16 1.389(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 119.40(15) . . ?
O2 S1 N1 107.56(15) . . ?
O2 S1 C5 107.42(15) . . ?
O1 S1 N1 106.28(14) . . ?
O1 S1 C5 107.43(15) . . ?
N1 S1 C5 108.35(14) . . ?
C17 O3 C20 117.7(3) . . ?
C13 N1 S1 118.4(2) . . ?
C13 N1 C8 114.8(3) . . ?
C8 N1 S1 116.0(2) . . ?
C18 C19 C14 120.8(3) . . ?
N1 C13 C14 118.2(3) . . ?
C12 C13 N1 119.6(3) . . ?
C12 C13 C14 121.6(3) . . ?
C19 C14 C13 121.9(3) . . ?
C15 C14 C19 118.1(3) . . ?
C15 C14 C13 119.8(3) . . ?
C16 C15 C14 121.6(3) . . ?
C7 C6 C5 119.1(3) . . ?
C7 C2 C3 118.1(3) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 121.3(3) . . ?
C2 C7 C6 121.8(3) . . ?
C12 C11 C10 112.6(3) . . ?
C11 C10 C8 110.4(3) . . ?
C13 C12 C11 126.1(3) . . ?
C19 C18 C17 120.6(3) . . ?
N1 C8 C10 110.5(3) . . ?
N1 C8 C9 109.0(3) . . ?
C9 C8 C10 112.7(3) . . ?
C6 C5 S1 119.5(3) . . ?
C4 C5 S1 120.3(2) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C3 C2 121.1(3) . . ?
O3 C17 C18 115.9(3) . . ?
O3 C17 C16 124.4(3) . . ?
C16 C17 C18 119.6(3) . . ?
C17 C16 C15 119.3(3) . . ?
C5 C4 C3 119.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.860
####################################################################### 
# 
# 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_sjg-rp-03-191-p_mo
_database_code_depnum_ccdc_archive 'CCDC 1907333'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology bombay
India
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H23 N O2 S'
_chemical_formula_sum            'C19 H23 N O2 S'
_chemical_formula_weight         329.44
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.6838(3)
_cell_length_b                   11.6378(7)
_cell_length_c                   19.1666(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1713.92(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5820
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0500
_cell_measurement_theta_min      2.0800
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7840
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.047
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.50  19.00   0.50    8.00    --  -20.00 -72.00  36.00  189
  2  ω    -90.00   0.00   0.50    8.00    --  -20.00 -72.00-108.00  180
  3  ω    -30.00   0.00   0.50    8.00    --  -20.00   0.00-180.00   60
  4  ω    -96.50 -70.50   0.50    8.00    --  -20.00 -72.00 -36.00   52
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295014000
_diffrn_orient_matrix_UB_12      0.0199231000
_diffrn_orient_matrix_UB_13      -0.0329338000
_diffrn_orient_matrix_UB_21      0.0870950000
_diffrn_orient_matrix_UB_22      0.0013608000
_diffrn_orient_matrix_UB_23      -0.0122672000
_diffrn_orient_matrix_UB_31      -0.0081513000
_diffrn_orient_matrix_UB_32      -0.0575574000
_diffrn_orient_matrix_UB_33      -0.0116362000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                2709
_reflns_number_total             2964
_reflns_odcompleteness_completeness 92.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.09
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Flack x determined using 990 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C4(H4), C6(H6), C11(H11), C14(H14), C3(H3), C12(H12),
 C13(H13)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54527(11) 0.63587(8) 0.22563(6) 0.0265(3) Uani 1 1 d . . . . .
O1 O 0.5688(4) 0.5170(2) 0.20903(17) 0.0398(8) Uani 1 1 d . . . . .
O2 O 0.4046(4) 0.6981(3) 0.19482(16) 0.0361(8) Uani 1 1 d . . . . .
N1 N 0.7229(4) 0.7017(3) 0.20442(17) 0.0215(8) Uani 1 1 d . . . . .
C18 C 0.8921(4) 0.6440(3) 0.2189(2) 0.0209(9) Uani 1 1 d . . . . .
H18 H 0.865620 0.564965 0.236432 0.025 Uiso 1 1 calc R . . . .
C10 C 0.7140(6) 0.7982(4) 0.0654(2) 0.0359(11) Uani 1 1 d . . . . .
H10 H 0.637346 0.735585 0.073528 0.043 Uiso 1 1 calc R . . . .
C5 C 0.5199(4) 0.6449(3) 0.3167(2) 0.0243(9) Uani 1 1 d . . . . .
C17 C 0.9913(5) 0.7065(3) 0.2762(2) 0.0234(9) Uani 1 1 d . . . . .
H17A H 1.109795 0.673591 0.279789 0.028 Uiso 1 1 calc R . . . .
H17B H 0.931725 0.693533 0.321316 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4227(5) 0.7507(4) 0.4167(2) 0.0330(10) Uani 1 1 d . . . . .
H7 H 0.371344 0.817805 0.435969 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5763(5) 0.5568(3) 0.3604(2) 0.0309(10) Uani 1 1 d . . . . .
H4 H 0.631210 0.490823 0.341242 0.037 Uiso 1 1 calc R . . . .
C15 C 0.8239(5) 0.8854(3) 0.2544(2) 0.0238(9) Uani 1 1 d . . . . .
H15A H 0.833675 0.968739 0.244650 0.029 Uiso 1 1 calc R . . . .
H15B H 0.758983 0.876252 0.298659 0.029 Uiso 1 1 calc R . . . .
C19 C 0.9956(5) 0.6310(4) 0.1517(2) 0.0269(9) Uani 1 1 d . . . . .
H19A H 0.924673 0.590729 0.116873 0.040 Uiso 1 1 calc GR . . . .
H19B H 1.101556 0.586657 0.160885 0.040 Uiso 1 1 calc GR . . . .
H19C H 1.027102 0.707138 0.133885 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.7789(5) 0.8601(3) 0.1218(2) 0.0260(9) Uani 1 1 d . . . . .
C8 C 0.7214(5) 0.8284(3) 0.1956(2) 0.0227(9) Uani 1 1 d . . . . .
H8 H 0.597719 0.853854 0.200518 0.027 Uiso 1 1 calc R . . . .
C6 C 0.4443(5) 0.7430(3) 0.3456(2) 0.0269(9) Uani 1 1 d . . . . .
H6 H 0.407960 0.804250 0.316224 0.032 Uiso 1 1 calc R . . . .
C2 C 0.4746(5) 0.6618(4) 0.4612(2) 0.0342(10) Uani 1 1 d . . . . .
C11 C 0.7594(7) 0.8265(5) -0.0021(3) 0.0503(14) Uani 1 1 d . . . . .
H11 H 0.714072 0.782822 -0.039829 0.060 Uiso 1 1 calc R . . . .
C16 C 1.0055(5) 0.8354(3) 0.2631(2) 0.0252(9) Uani 1 1 d . . . . .
H16A H 1.064867 0.872802 0.302938 0.030 Uiso 1 1 calc R . . . .
H16B H 1.074939 0.849662 0.220508 0.030 Uiso 1 1 calc R . . . .
C14 C 0.8894(6) 0.9515(4) 0.1072(2) 0.0344(11) Uani 1 1 d . . . . .
H14 H 0.935428 0.995707 0.144590 0.041 Uiso 1 1 calc R . . . .
C3 C 0.5523(5) 0.5656(4) 0.4315(3) 0.0350(11) Uani 1 1 d . . . . .
H3 H 0.589637 0.504535 0.460806 0.042 Uiso 1 1 calc R . . . .
C12 C 0.8696(8) 0.9173(5) -0.0157(3) 0.0523(15) Uani 1 1 d . . . . .
H12 H 0.900611 0.936431 -0.062238 0.063 Uiso 1 1 calc R . . . .
C13 C 0.9337(8) 0.9795(4) 0.0395(3) 0.0443(12) Uani 1 1 d . . . . .
H13 H 1.009461 1.042506 0.031049 0.053 Uiso 1 1 calc R . . . .
C1 C 0.4440(7) 0.6696(5) 0.5385(3) 0.0482(13) Uani 1 1 d . . . . .
H1A H 0.526385 0.724353 0.558988 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.460872 0.593826 0.559703 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.324761 0.695857 0.547213 0.072 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.431(3) . ?
S1 O2 1.428(3) . ?
S1 N1 1.617(3) . ?
S1 C5 1.760(4) . ?
N1 C18 1.490(4) . ?
N1 C8 1.484(5) . ?
C18 H18 1.0000 . ?
C18 C17 1.522(5) . ?
C18 C19 1.522(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.391(6) . ?
C10 C11 1.381(7) . ?
C5 C4 1.392(6) . ?
C5 C6 1.395(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.525(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.376(6) . ?
C7 C2 1.399(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C8 1.527(5) . ?
C15 C16 1.521(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 C8 1.526(6) . ?
C9 C14 1.390(6) . ?
C8 H8 1.0000 . ?
C6 H6 0.9500 . ?
C2 C3 1.391(6) . ?
C2 C1 1.503(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.380(6) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.374(7) . ?
C13 H13 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 107.18(17) . . ?
O1 S1 C5 107.0(2) . . ?
O2 S1 O1 119.58(19) . . ?
O2 S1 N1 107.14(17) . . ?
O2 S1 C5 107.23(18) . . ?
N1 S1 C5 108.34(17) . . ?
C18 N1 S1 118.5(2) . . ?
C8 N1 S1 119.5(2) . . ?
C8 N1 C18 118.4(3) . . ?
N1 C18 H18 107.4 . . ?
N1 C18 C17 110.9(3) . . ?
N1 C18 C19 110.1(3) . . ?
C17 C18 H18 107.4 . . ?
C17 C18 C19 113.4(3) . . ?
C19 C18 H18 107.4 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 121.0(5) . . ?
C4 C5 S1 121.2(3) . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 S1 119.2(3) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C18 C17 C16 112.8(3) . . ?
H17A C17 H17B 107.8 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C2 121.4(4) . . ?
C2 C7 H7 119.3 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
H15A C15 H15B 107.8 . . ?
C8 C15 H15A 109.0 . . ?
C8 C15 H15B 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C16 C15 C8 112.8(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C9 C8 119.4(4) . . ?
C14 C9 C10 117.3(4) . . ?
C14 C9 C8 123.3(4) . . ?
N1 C8 C15 110.1(3) . . ?
N1 C8 C9 110.1(3) . . ?
N1 C8 H8 106.9 . . ?
C15 C8 H8 106.9 . . ?
C9 C8 C15 115.4(3) . . ?
C9 C8 H8 106.9 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C7 C2 C1 120.8(4) . . ?
C3 C2 C7 117.9(4) . . ?
C3 C2 C1 121.3(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 C17 109.2(3) . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.4(5) . . ?
C13 C14 H14 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.859
####################################################################### 
# 
# 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_sjg-rp-02-163_cu
_database_code_depnum_ccdc_archive 'CCDC 1907335'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology bombay
India
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-10-24
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C18 H21 N O2 S)'
_chemical_formula_sum            'C72 H84 N4 O8 S4'
_chemical_formula_weight         1261.67
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.8848(4)
_cell_length_b                   7.37022(15)
_cell_length_c                   25.6676(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.315(3)
_cell_angle_gamma                90
_cell_volume                     3230.06(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10463
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.2580
_cell_measurement_theta_min      2.5710
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35767
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        64.995
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -191.00 -42.00   1.00    8.00    -- -101.00   0.00-108.00  149
  2  ω   -122.00   2.00   1.00    8.00    --  -32.00 -72.00 108.00  124
  3  ω   -191.00 -77.00   1.00    8.00    -- -101.00 -72.00  36.00  114
  4  ω   -135.00 -68.00   1.00    8.00    -- -101.00  72.00-180.00   67
  5  ω    -64.00  33.00   1.00    8.00    --  -32.00   0.00-108.00   97
  6  ω    -44.00 -14.00   1.00    8.00    -- -101.00  72.00 -36.00   30
  7  ω    -53.00 -23.00   1.00    8.00    -- -101.00  72.00 108.00   30
  8  ω   -191.00-161.00   1.00    8.00    -- -101.00 -72.00-180.00   30
  9  ω    -80.00 -18.00   1.00    8.00    -- -101.00  72.00-108.00   62
 10  ω   -135.00 -18.00   1.00    8.00    -- -101.00  72.00  36.00  117
 11  ω   -191.00 -67.00   1.00    8.00    -- -101.00 -72.00 -36.00  124
 12  ω   -169.00 -67.00   1.00    8.00    -- -101.00 -72.00-108.00  102
 13  ω    -98.00  40.00   1.00    8.00    --  -32.00   0.00-180.00  138
 14  ω   -138.00 -74.00   1.00    8.00    -- -101.00   0.00 108.00   64
 15  ω    -66.00  58.00   1.00    8.00    --  -32.00  72.00-180.00  124
 16  ω   -191.00 -67.00   1.00    8.00    -- -101.00 -72.00 108.00  124
 17  ω   -147.00-116.00   1.00    8.00    -- -101.00   0.00 -36.00   31
 18  ω    -30.00   0.00   1.00    8.00    --  -32.00 -72.00  36.00   30
 19  ω   -191.00 -42.00   1.00    8.00    -- -101.00   0.00  36.00  149
 20  ω    -66.00 -33.00   1.00    8.00    --  -32.00  72.00-108.00   33
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0831101000
_diffrn_orient_matrix_UB_12      -0.0689287000
_diffrn_orient_matrix_UB_13      0.0048343000
_diffrn_orient_matrix_UB_21      -0.0075069000
_diffrn_orient_matrix_UB_22      0.0737314000
_diffrn_orient_matrix_UB_23      -0.0574856000
_diffrn_orient_matrix_UB_31      0.0343415000
_diffrn_orient_matrix_UB_32      0.1831158000
_diffrn_orient_matrix_UB_33      0.0249358000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.822
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                8044
_reflns_number_total             10110
_reflns_odcompleteness_completeness 98.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.79
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 2400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         10110
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1496P)²+1.7551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2400
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C8
 1.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.001
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4.a Ternary CH refined with riding coordinates:
 C44(H44), C65(H65), C47(H47), C62(H62), C29(H29), C25(H25), C9(H9), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C64(H64A,H64B), C45(H45A,H45B), C63(H63A,H63B), C27(H27A,
 H27B), C28(H28A,H28B), C10(H10A,H10B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C59(H59), C41(H41), C53(H53), C3(H3), C71(H71), C69(H69), C67(H67),
 C012(H012), C21(H21), C56(H56), C42(H42), C68(H68), C51(H51), C52(H52),
 C38(H38), C32(H32), C6(H6), C50(H50), C39(H39), C49(H49), C31(H31), C60(H60),
 C70(H70), C4(H4), C35(H35), C7(H7), C22(H22), C33(H33), C57(H57), C34(H34),
 C24(H24), C15(H15), C16(H16), C17(H17), C18(H18), C14(H14)
4.d Fitted hexagon refined as free rotating group:
 C15(C16,C17,C18,C13,C14)
4.e Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C43(H43A,H43B,H43C), C36(H36A,H36B,H36C), C54(H54A,H54B,
 H54C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C1(H1A,H1B,H1C), C8(H8A,H8B,
 H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.69468(10) 0.5287(3) 0.54952(7) 0.0326(5) Uani 1 1 d . . . . .
S2 S 0.68682(11) 0.5400(3) 0.30257(8) 0.0424(5) Uani 1 1 d . . . . .
S4 S 0.70870(11) 0.5736(3) 0.80814(7) 0.0360(5) Uani 1 1 d . . . . .
S1 S 0.71488(13) 0.3970(3) 0.07757(9) 0.0498(6) Uani 1 1 d . . . . .
O4 O 0.6792(3) 0.5878(9) 0.59875(19) 0.0429(14) Uani 1 1 d . . . . .
O6 O 0.6887(3) 0.6393(8) 0.8549(2) 0.0444(14) Uani 1 1 d . . . . .
O5 O 0.7232(3) 0.3503(8) 0.5466(2) 0.0429(14) Uani 1 1 d . . . . .
O7 O 0.7407(3) 0.3974(8) 0.8090(2) 0.0424(13) Uani 1 1 d . . . . .
O2 O 0.6720(3) 0.6105(10) 0.3508(2) 0.0569(18) Uani 1 1 d . . . . .
N00A N 0.7593(3) 0.6680(9) 0.5389(2) 0.0319(14) Uani 1 1 d . . . . .
O00B O 0.7520(4) 0.5684(11) 0.0858(3) 0.072(2) Uani 1 1 d . . . . .
O3 O 0.7152(4) 0.3600(9) 0.3027(3) 0.0594(18) Uani 1 1 d . . . . .
O1 O 0.6875(4) 0.3218(11) 0.1200(3) 0.064(2) Uani 1 1 d . . . . .
N00E N 0.7505(4) 0.6757(9) 0.2891(3) 0.0364(15) Uani 1 1 d . . . . .
N00F N 0.7719(4) 0.7177(9) 0.7979(2) 0.0329(14) Uani 1 1 d . . . . .
C30 C 0.8560(5) 0.4906(12) 0.2692(3) 0.0409(19) Uani 1 1 d . . . . .
N00H N 0.7757(4) 0.2575(10) 0.0633(3) 0.0434(17) Uani 1 1 d . . . . .
C48 C 0.8528(4) 0.4799(10) 0.5048(3) 0.0319(16) Uani 1 1 d . . . . .
C23 C 0.5983(4) 0.5548(12) 0.2486(3) 0.0392(18) Uani 1 1 d . . . . .
C44 C 0.7459(4) 0.8689(11) 0.5454(3) 0.0361(18) Uani 1 1 d . . . . .
H44 H 0.688916 0.893578 0.538999 0.043 Uiso 1 1 calc R . . . .
C37 C 0.4650(4) 0.5553(13) 0.4123(3) 0.0396(18) Uani 1 1 d . . . . .
C65 C 0.8029(4) 0.6933(11) 0.7500(3) 0.0316(16) Uani 1 1 d . . . . .
H65 H 0.758297 0.686267 0.715544 0.038 Uiso 1 1 calc R . . . .
C47 C 0.7959(4) 0.6336(11) 0.4947(3) 0.0326(17) Uani 1 1 d . . . . .
H47 H 0.753768 0.612013 0.459657 0.039 Uiso 1 1 calc R . . . .
C59 C 0.6220(5) 0.4924(12) 0.7039(3) 0.044(2) Uani 1 1 d . . . . .
H59 H 0.668662 0.440806 0.699778 0.052 Uiso 1 1 calc R . . . .
C58 C 0.6232(4) 0.5765(12) 0.7525(3) 0.0344(16) Uani 1 1 d . . . . .
C62 C 0.7611(5) 0.9144(12) 0.8071(3) 0.0387(18) Uani 1 1 d . . . . .
H62 H 0.704396 0.941261 0.801402 0.046 Uiso 1 1 calc R . . . .
C40 C 0.6066(4) 0.5468(11) 0.4962(3) 0.0313(16) Uani 1 1 d . . . . .
C20 C 0.4579(5) 0.5727(13) 0.1646(3) 0.045(2) Uani 1 1 d . . . . .
C41 C 0.6019(5) 0.4743(12) 0.4458(3) 0.0395(19) Uani 1 1 d . . . . .
H41 H 0.646682 0.420299 0.439538 0.047 Uiso 1 1 calc R . . . .
C66 C 0.8564(4) 0.5319(10) 0.7536(3) 0.0303(15) Uani 1 1 d . . . . .
C53 C 0.9040(4) 0.4498(12) 0.5566(3) 0.0380(18) Uani 1 1 d . . . . .
H53 H 0.900361 0.520459 0.586713 0.046 Uiso 1 1 calc R . . . .
C3 C 0.5007(6) 0.3298(14) -0.0306(4) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.453262 0.269639 -0.031807 0.068 Uiso 1 1 calc R . . . .
C71 C 0.8530(5) 0.4384(11) 0.7061(3) 0.0377(17) Uani 1 1 d . . . . .
H71 H 0.813692 0.469098 0.673293 0.045 Uiso 1 1 calc R . . . .
C69 C 0.9623(5) 0.2586(13) 0.7523(4) 0.050(2) Uani 1 1 d . . . . .
H69 H 0.999444 0.166846 0.751950 0.060 Uiso 1 1 calc R . . . .
C55 C 0.4836(5) 0.5564(12) 0.6662(3) 0.0419(19) Uani 1 1 d . . . . .
C29 C 0.7892(4) 0.6195(13) 0.2481(3) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.749658 0.565613 0.215669 0.052 Uiso 1 1 calc R . . . .
C67 C 0.9136(4) 0.4847(12) 0.8007(3) 0.0395(19) Uani 1 1 d . . . . .
H67 H 0.916905 0.546612 0.833775 0.047 Uiso 1 1 calc R . . . .
C012 C 0.5913(5) 0.4666(13) 0.2004(4) 0.048(2) Uani 1 1 d . . . . .
H012 H 0.633580 0.396978 0.195843 0.058 Uiso 1 1 calc R . . . .
C21 C 0.4655(5) 0.6595(13) 0.2133(4) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.422316 0.725508 0.217942 0.055 Uiso 1 1 calc R . . . .
C46 C 0.8338(4) 0.8196(12) 0.4922(3) 0.0404(19) Uani 1 1 d . . . . .
H46A H 0.884009 0.831676 0.521599 0.048 Uiso 1 1 calc R . . . .
H46B H 0.843246 0.838047 0.456523 0.048 Uiso 1 1 calc R . . . .
C64 C 0.8462(4) 0.8747(11) 0.7521(3) 0.0347(17) Uani 1 1 d . . . . .
H64A H 0.896880 0.874422 0.781322 0.042 Uiso 1 1 calc R . . . .
H64B H 0.855491 0.901847 0.716769 0.042 Uiso 1 1 calc R . . . .
C56 C 0.4858(5) 0.6424(12) 0.7157(4) 0.045(2) Uani 1 1 d . . . . .
H56 H 0.439155 0.692269 0.720251 0.054 Uiso 1 1 calc R . . . .
C45 C 0.7736(5) 0.9536(13) 0.5002(4) 0.044(2) Uani 1 1 d . . . . .
H45A H 0.729524 0.967200 0.466257 0.053 Uiso 1 1 calc R . . . .
H45B H 0.797506 1.074005 0.511301 0.053 Uiso 1 1 calc R . . . .
C63 C 0.7891(5) 1.0102(11) 0.7644(3) 0.0376(17) Uani 1 1 d . . . . .
H63A H 0.815748 1.125462 0.778723 0.045 Uiso 1 1 calc R . . . .
H63B H 0.744946 1.035954 0.731366 0.045 Uiso 1 1 calc R . . . .
C42 C 0.5318(5) 0.4802(12) 0.4043(3) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.529413 0.431710 0.369587 0.050 Uiso 1 1 calc R . . . .
C68 C 0.9665(5) 0.3472(14) 0.8003(4) 0.051(2) Uani 1 1 d . . . . .
H68 H 1.005550 0.314456 0.832997 0.061 Uiso 1 1 calc R . . . .
C51 C 0.9664(5) 0.2109(14) 0.5197(5) 0.060(3) Uani 1 1 d . . . . .
H51 H 1.004961 0.118479 0.524686 0.072 Uiso 1 1 calc R . . . .
C52 C 0.9606(5) 0.3155(13) 0.5640(4) 0.051(2) Uani 1 1 d . . . . .
H52 H 0.995738 0.294243 0.599285 0.062 Uiso 1 1 calc R . . . .
C25 C 0.7374(5) 0.8741(13) 0.2892(4) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.681424 0.898757 0.286675 0.054 Uiso 1 1 calc R . . . .
C38 C 0.4700(4) 0.6276(11) 0.4633(3) 0.0386(18) Uani 1 1 d . . . . .
H38 H 0.424523 0.677248 0.469630 0.046 Uiso 1 1 calc R . . . .
C32 C 0.9385(6) 0.2543(16) 0.2528(6) 0.073(4) Uani 1 1 d . . . . .
H32 H 0.951546 0.172780 0.228125 0.088 Uiso 1 1 calc R . . . .
C6 C 0.6391(6) 0.5105(13) -0.0263(4) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.685683 0.574947 -0.024710 0.062 Uiso 1 1 calc R . . . .
C50 C 0.9150(6) 0.2449(14) 0.4688(5) 0.058(3) Uani 1 1 d . . . . .
H50 H 0.918324 0.175316 0.438404 0.069 Uiso 1 1 calc R . . . .
C39 C 0.5403(4) 0.6285(11) 0.5051(3) 0.0358(17) Uani 1 1 d . . . . .
H39 H 0.543594 0.683474 0.539174 0.043 Uiso 1 1 calc R . . . .
C49 C 0.8593(5) 0.3773(13) 0.4614(3) 0.0418(19) Uani 1 1 d . . . . .
H49 H 0.824651 0.398853 0.425966 0.050 Uiso 1 1 calc R . . . .
C31 C 0.8756(5) 0.3638(15) 0.2344(4) 0.058(3) Uani 1 1 d . . . . .
H31 H 0.844099 0.355062 0.197480 0.069 Uiso 1 1 calc R . . . .
C60 C 0.5543(5) 0.4838(13) 0.6621(3) 0.044(2) Uani 1 1 d . . . . .
H60 H 0.554756 0.426793 0.628953 0.053 Uiso 1 1 calc R . . . .
C61 C 0.8092(5) 0.9685(12) 0.8650(3) 0.047(2) Uani 1 1 d . . . . .
H61A H 0.796515 0.887412 0.891400 0.070 Uiso 1 1 calc GR . . . .
H61B H 0.796809 1.093834 0.872120 0.070 Uiso 1 1 calc GR . . . .
H61C H 0.865155 0.958847 0.868462 0.070 Uiso 1 1 calc GR . . . .
C70 C 0.9057(5) 0.3005(12) 0.7054(4) 0.049(2) Uani 1 1 d . . . . .
H70 H 0.902258 0.236639 0.672640 0.058 Uiso 1 1 calc R . . . .
C5 C 0.6341(5) 0.4092(13) 0.0182(4) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.5652(5) 0.3183(13) 0.0170(4) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.561727 0.249962 0.047574 0.062 Uiso 1 1 calc R . . . .
C43 C 0.7919(5) 0.9297(14) 0.6012(3) 0.049(2) Uani 1 1 d . . . . .
H43A H 0.772582 0.867411 0.628428 0.073 Uiso 1 1 calc GR . . . .
H43B H 0.785835 1.061051 0.604380 0.073 Uiso 1 1 calc GR . . . .
H43C H 0.847313 0.900604 0.607522 0.073 Uiso 1 1 calc GR . . . .
C2 C 0.5057(6) 0.4272(15) -0.0752(4) 0.058(3) Uani 1 1 d . . . . .
C35 C 0.9027(5) 0.4917(13) 0.3236(3) 0.045(2) Uani 1 1 d . . . . .
H35 H 0.890963 0.573944 0.348540 0.053 Uiso 1 1 calc R . . . .
C36 C 0.3881(5) 0.5443(16) 0.3677(4) 0.055(2) Uani 1 1 d . . . . .
H36A H 0.397667 0.549994 0.332096 0.082 Uiso 1 1 calc GR . . . .
H36B H 0.354698 0.646065 0.371241 0.082 Uiso 1 1 calc GR . . . .
H36C H 0.362059 0.429699 0.370897 0.082 Uiso 1 1 calc GR . . . .
C7 C 0.5749(6) 0.5169(15) -0.0733(4) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.578556 0.582912 -0.104289 0.074 Uiso 1 1 calc R . . . .
C22 C 0.5357(5) 0.6527(12) 0.2562(4) 0.0424(19) Uani 1 1 d . . . . .
H22 H 0.540473 0.713497 0.289685 0.051 Uiso 1 1 calc R . . . .
C54 C 0.4080(5) 0.5340(15) 0.6212(4) 0.054(2) Uani 1 1 d . . . . .
H54A H 0.387448 0.411438 0.622731 0.081 Uiso 1 1 calc GR . . . .
H54B H 0.417392 0.552310 0.585879 0.081 Uiso 1 1 calc GR . . . .
H54C H 0.369875 0.623463 0.625732 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.3821(6) 0.5782(18) 0.1186(4) 0.067(3) Uani 1 1 d . . . . .
H19A H 0.347085 0.668668 0.126817 0.100 Uiso 1 1 calc GR . . . .
H19B H 0.357108 0.458564 0.114640 0.100 Uiso 1 1 calc GR . . . .
H19C H 0.392977 0.610812 0.084571 0.100 Uiso 1 1 calc GR . . . .
C33 C 0.9838(6) 0.2583(15) 0.3061(5) 0.065(3) Uani 1 1 d . . . . .
H33 H 1.027668 0.179668 0.318137 0.078 Uiso 1 1 calc R . . . .
C57 C 0.5546(5) 0.6550(12) 0.7574(3) 0.0403(19) Uani 1 1 d . . . . .
H57 H 0.555482 0.717660 0.789941 0.048 Uiso 1 1 calc R . . . .
C34 C 0.9663(5) 0.3741(15) 0.3418(4) 0.057(2) Uani 1 1 d . . . . .
H34 H 0.997137 0.375198 0.379007 0.068 Uiso 1 1 calc R . . . .
C27 C 0.7538(6) 0.9390(15) 0.2374(4) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.773398 1.065389 0.241204 0.072 Uiso 1 1 calc R . . . .
H27B H 0.706383 0.930908 0.205447 0.072 Uiso 1 1 calc R . . . .
C24 C 0.5209(5) 0.4804(14) 0.1580(4) 0.054(2) Uani 1 1 d . . . . .
H24 H 0.516837 0.424472 0.123893 0.065 Uiso 1 1 calc R . . . .
C28 C 0.8172(5) 0.8047(15) 0.2326(4) 0.061(3) Uani 1 1 d . . . . .
H28A H 0.868977 0.837463 0.257954 0.073 Uiso 1 1 calc R . . . .
H28B H 0.821055 0.802161 0.194885 0.073 Uiso 1 1 calc R . . . .
C9 C 0.7669(6) 0.0568(16) 0.0729(5) 0.064(3) Uani 1 1 d D . . . .
H9 H 0.733277 0.031241 0.096972 0.077 Uiso 1 1 calc R . . . .
C26 C 0.7905(7) 0.9576(17) 0.3409(4) 0.074(3) Uani 1 1 d . . . . .
H26A H 0.783112 0.894853 0.372698 0.112 Uiso 1 1 calc GR . . . .
H26B H 0.777499 1.086361 0.342388 0.112 Uiso 1 1 calc GR . . . .
H26C H 0.845151 0.945769 0.341173 0.112 Uiso 1 1 calc GR . . . .
C1 C 0.4386(8) 0.4341(19) -0.1258(5) 0.081(4) Uani 1 1 d . . . . .
H1A H 0.403920 0.330473 -0.126690 0.122 Uiso 1 1 calc GR . . . .
H1B H 0.458116 0.429365 -0.157656 0.122 Uiso 1 1 calc GR . . . .
H1C H 0.409425 0.547202 -0.126603 0.122 Uiso 1 1 calc GR . . . .
C15 C 0.8748(5) 0.5699(14) -0.0403(2) 0.103(4) Uani 1 1 d . U . . .
H15 H 0.847865 0.578322 -0.078159 0.124 Uiso 1 1 calc R . . . .
C16 C 0.9386(5) 0.6820(13) -0.0171(3) 0.097(4) Uani 1 1 d G U . . .
H16 H 0.955194 0.767011 -0.039224 0.116 Uiso 1 1 calc R . . . .
C17 C 0.9780(4) 0.6697(12) 0.0383(3) 0.083(3) Uani 1 1 d G U . . .
H17 H 1.021533 0.746324 0.054084 0.100 Uiso 1 1 calc R . . . .
C18 C 0.9536(5) 0.5453(14) 0.0706(2) 0.087(4) Uani 1 1 d G U . . .
H18 H 0.980544 0.536947 0.108458 0.105 Uiso 1 1 calc R . . . .
C13 C 0.8899(5) 0.4333(12) 0.0474(3) 0.076(3) Uani 1 1 d G U . . .
C14 C 0.8504(4) 0.4455(13) -0.0080(3) 0.096(4) Uani 1 1 d G U . . .
H14 H 0.806875 0.368942 -0.023784 0.115 Uiso 1 1 calc R . . . .
C12 C 0.8621(7) 0.304(2) 0.0811(6) 0.091(4) Uani 1 1 d . . . . .
H12 H 0.877715 0.347563 0.119759 0.110 Uiso 1 1 calc R . . . .
C10 C 0.8447(8) -0.0126(19) 0.0941(9) 0.118(6) Uani 1 1 d . . . . .
H10A H 0.847555 -0.135741 0.079386 0.141 Uiso 1 1 calc R . . . .
H10B H 0.858906 -0.021137 0.134320 0.141 Uiso 1 1 calc R . . . .
C11 C 0.8993(8) 0.107(3) 0.0787(7) 0.118(6) Uani 1 1 d . . . . .
H11A H 0.901862 0.078887 0.041559 0.142 Uiso 1 1 calc R . . . .
H11B H 0.952544 0.097444 0.104862 0.142 Uiso 1 1 calc R . . . .
C8 C 0.7306(14) -0.022(4) 0.0112(8) 0.198(11) Uani 1 1 d D U . . .
H8A H 0.689963 0.060484 -0.009981 0.297 Uiso 1 1 calc GR . . . .
H8B H 0.707769 -0.142100 0.012770 0.297 Uiso 1 1 calc GR . . . .
H8C H 0.772340 -0.032182 -0.006184 0.297 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 O4 1.439(5) . ?
S3 O5 1.420(6) . ?
S3 N00A 1.628(6) . ?
S3 C40 1.757(7) . ?
S2 O2 1.438(6) . ?
S2 O3 1.421(7) . ?
S2 N00E 1.629(7) . ?
S2 C23 1.769(8) . ?
S4 O6 1.435(5) . ?
S4 O7 1.417(6) . ?
S4 N00F 1.628(7) . ?
S4 C58 1.755(8) . ?
S1 O00B 1.414(8) . ?
S1 O1 1.432(6) . ?
S1 N00H 1.615(7) . ?
S1 C5 1.764(10) . ?
N00A C44 1.516(11) . ?
N00A C47 1.492(8) . ?
N00E C29 1.479(9) . ?
N00E C25 1.481(12) . ?
N00F C65 1.505(8) . ?
N00F C62 1.490(11) . ?
C30 C29 1.496(12) . ?
C30 C31 1.406(12) . ?
C30 C35 1.398(12) . ?
N00H C9 1.516(13) . ?
N00H C12 1.515(14) . ?
C48 C47 1.492(10) . ?
C48 C53 1.391(11) . ?
C48 C49 1.379(11) . ?
C23 C012 1.370(12) . ?
C23 C22 1.392(11) . ?
C44 H44 1.0000 . ?
C44 C45 1.524(11) . ?
C44 C43 1.493(11) . ?
C37 C42 1.386(12) . ?
C37 C38 1.391(11) . ?
C37 C36 1.505(10) . ?
C65 H65 1.0000 . ?
C65 C66 1.511(10) . ?
C65 C64 1.538(11) . ?
C47 H47 1.0000 . ?
C47 C46 1.539(11) . ?
C59 H59 0.9500 . ?
C59 C58 1.388(11) . ?
C59 C60 1.360(11) . ?
C58 C57 1.396(11) . ?
C62 H62 1.0000 . ?
C62 C63 1.508(11) . ?
C62 C61 1.532(11) . ?
C40 C41 1.380(10) . ?
C40 C39 1.408(10) . ?
C20 C21 1.374(13) . ?
C20 C19 1.509(12) . ?
C20 C24 1.369(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(11) . ?
C66 C71 1.385(10) . ?
C66 C67 1.376(11) . ?
C53 H53 0.9500 . ?
C53 C52 1.388(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(13) . ?
C3 C2 1.376(14) . ?
C71 H71 0.9500 . ?
C71 C70 1.390(12) . ?
C69 H69 0.9500 . ?
C69 C68 1.376(13) . ?
C69 C70 1.356(13) . ?
C55 C56 1.409(12) . ?
C55 C60 1.406(12) . ?
C55 C54 1.504(11) . ?
C29 H29 1.0000 . ?
C29 C28 1.547(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(12) . ?
C012 H012 0.9500 . ?
C012 C24 1.402(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.519(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.527(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.372(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C42 H42 0.9500 . ?
C68 H68 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.402(15) . ?
C51 C50 1.379(15) . ?
C52 H52 0.9500 . ?
C25 H25 1.0000 . ?
C25 C27 1.521(12) . ?
C25 C26 1.515(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.351(15) . ?
C32 C33 1.368(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(12) . ?
C6 C7 1.397(14) . ?
C50 H50 0.9500 . ?
C50 C49 1.366(13) . ?
C39 H39 0.9500 . ?
C49 H49 0.9500 . ?
C31 H31 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C70 H70 0.9500 . ?
C5 C4 1.395(12) . ?
C4 H4 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C2 C7 1.393(15) . ?
C2 C1 1.485(15) . ?
C35 H35 0.9500 . ?
C35 C34 1.395(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C7 H7 0.9500 . ?
C22 H22 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.356(15) . ?
C57 H57 0.9500 . ?
C34 H34 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.539(14) . ?
C24 H24 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.430(17) . ?
C9 C8 1.629(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C12 1.469(13) . ?
C14 H14 0.9500 . ?
C12 H12 1.0000 . ?
C12 C11 1.61(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.453(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S3 N00A 106.7(3) . . ?
O4 S3 C40 107.4(3) . . ?
O5 S3 O4 119.5(4) . . ?
O5 S3 N00A 106.9(3) . . ?
O5 S3 C40 106.4(4) . . ?
N00A S3 C40 109.8(3) . . ?
O2 S2 N00E 106.3(4) . . ?
O2 S2 C23 107.5(4) . . ?
O3 S2 O2 119.5(4) . . ?
O3 S2 N00E 107.5(3) . . ?
O3 S2 C23 107.2(4) . . ?
N00E S2 C23 108.4(4) . . ?
O6 S4 N00F 105.8(3) . . ?
O6 S4 C58 107.6(3) . . ?
O7 S4 O6 119.8(4) . . ?
O7 S4 N00F 107.7(3) . . ?
O7 S4 C58 105.9(4) . . ?
N00F S4 C58 109.9(3) . . ?
O00B S1 O1 118.9(5) . . ?
O00B S1 N00H 106.6(4) . . ?
O00B S1 C5 108.2(5) . . ?
O1 S1 N00H 109.4(4) . . ?
O1 S1 C5 107.4(4) . . ?
N00H S1 C5 105.7(4) . . ?
C44 N00A S3 117.0(5) . . ?
C47 N00A S3 120.9(5) . . ?
C47 N00A C44 111.6(6) . . ?
C29 N00E S2 118.9(6) . . ?
C29 N00E C25 112.7(6) . . ?
C25 N00E S2 118.9(5) . . ?
C65 N00F S4 119.8(5) . . ?
C62 N00F S4 118.7(5) . . ?
C62 N00F C65 110.0(6) . . ?
C31 C30 C29 121.1(8) . . ?
C35 C30 C29 122.2(7) . . ?
C35 C30 C31 116.7(8) . . ?
C9 N00H S1 118.4(6) . . ?
C12 N00H S1 118.9(8) . . ?
C12 N00H C9 108.5(8) . . ?
C53 C48 C47 120.5(7) . . ?
C49 C48 C47 119.6(7) . . ?
C49 C48 C53 119.6(8) . . ?
C012 C23 S2 119.8(6) . . ?
C012 C23 C22 120.7(8) . . ?
C22 C23 S2 119.5(6) . . ?
N00A C44 H44 110.2 . . ?
N00A C44 C45 102.7(6) . . ?
C45 C44 H44 110.2 . . ?
C43 C44 N00A 109.8(7) . . ?
C43 C44 H44 110.2 . . ?
C43 C44 C45 113.4(7) . . ?
C42 C37 C38 118.3(7) . . ?
C42 C37 C36 120.0(8) . . ?
C38 C37 C36 121.6(7) . . ?
N00F C65 H65 109.7 . . ?
N00F C65 C66 115.1(6) . . ?
N00F C65 C64 99.8(6) . . ?
C66 C65 H65 109.7 . . ?
C66 C65 C64 112.3(5) . . ?
C64 C65 H65 109.7 . . ?
N00A C47 C48 115.4(6) . . ?
N00A C47 H47 109.1 . . ?
N00A C47 C46 100.2(6) . . ?
C48 C47 H47 109.1 . . ?
C48 C47 C46 113.5(6) . . ?
C46 C47 H47 109.1 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.1(7) . . ?
C59 C58 S4 120.1(6) . . ?
C59 C58 C57 119.3(7) . . ?
C57 C58 S4 120.5(6) . . ?
N00F C62 H62 110.0 . . ?
N00F C62 C63 104.7(6) . . ?
N00F C62 C61 110.1(7) . . ?
C63 C62 H62 110.0 . . ?
C63 C62 C61 111.7(7) . . ?
C61 C62 H62 110.0 . . ?
C41 C40 S3 119.5(6) . . ?
C41 C40 C39 119.8(7) . . ?
C39 C40 S3 120.6(6) . . ?
C21 C20 C19 121.4(9) . . ?
C24 C20 C21 118.8(8) . . ?
C24 C20 C19 119.8(9) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(7) . . ?
C42 C41 H41 120.0 . . ?
C71 C66 C65 118.4(6) . . ?
C67 C66 C65 123.0(6) . . ?
C67 C66 C71 118.2(7) . . ?
C48 C53 H53 120.3 . . ?
C52 C53 C48 119.3(8) . . ?
C52 C53 H53 120.3 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(9) . . ?
C66 C71 H71 119.2 . . ?
C66 C71 C70 121.5(8) . . ?
C70 C71 H71 119.2 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C70 C69 C68 120.9(9) . . ?
C56 C55 C54 121.3(8) . . ?
C60 C55 C56 117.1(7) . . ?
C60 C55 C54 121.5(8) . . ?
N00E C29 C30 114.4(6) . . ?
N00E C29 H29 109.8 . . ?
N00E C29 C28 101.1(7) . . ?
C30 C29 H29 109.8 . . ?
C30 C29 C28 111.6(6) . . ?
C28 C29 H29 109.8 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.5(8) . . ?
C68 C67 H67 119.7 . . ?
C23 C012 H012 120.4 . . ?
C23 C012 C24 119.1(8) . . ?
C24 C012 H012 120.4 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(8) . . ?
C22 C21 H21 119.3 . . ?
C47 C46 H46A 111.0 . . ?
C47 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C45 C46 C47 103.6(6) . . ?
C45 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C65 C64 H64A 111.3 . . ?
C65 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
C63 C64 C65 102.4(5) . . ?
C63 C64 H64A 111.3 . . ?
C63 C64 H64B 111.3 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(8) . . ?
C57 C56 H56 119.6 . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
C46 C45 C44 103.9(7) . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C62 C63 C64 103.4(6) . . ?
C62 C63 H63A 111.1 . . ?
C62 C63 H63B 111.1 . . ?
C64 C63 H63A 111.1 . . ?
C64 C63 H63B 111.1 . . ?
H63A C63 H63B 109.1 . . ?
C37 C42 H42 119.2 . . ?
C41 C42 C37 121.6(7) . . ?
C41 C42 H42 119.2 . . ?
C69 C68 C67 119.8(8) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C52 118.6(9) . . ?
C53 C52 C51 120.6(9) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
N00E C25 H25 109.6 . . ?
N00E C25 C27 103.7(7) . . ?
N00E C25 C26 110.1(7) . . ?
C27 C25 H25 109.6 . . ?
C26 C25 H25 109.6 . . ?
C26 C25 C27 113.9(9) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(7) . . ?
C39 C38 H38 119.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.3(9) . . ?
C33 C32 H32 119.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(9) . . ?
C7 C6 H6 120.3 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 120.9(9) . . ?
C49 C50 H50 119.5 . . ?
C40 C39 H39 120.5 . . ?
C38 C39 C40 119.0(7) . . ?
C38 C39 H39 120.5 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(9) . . ?
C50 C49 H49 119.6 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(10) . . ?
C32 C31 H31 119.5 . . ?
C59 C60 C55 122.1(7) . . ?
C59 C60 H60 118.9 . . ?
C55 C60 H60 118.9 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C71 C70 H70 120.5 . . ?
C69 C70 C71 119.0(8) . . ?
C69 C70 H70 120.5 . . ?
C6 C5 S1 120.1(7) . . ?
C6 C5 C4 120.9(9) . . ?
C4 C5 S1 119.0(7) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(9) . . ?
C5 C4 H4 120.7 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C3 C2 C7 119.8(9) . . ?
C3 C2 C1 120.8(10) . . ?
C7 C2 C1 119.4(10) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.1(8) . . ?
C34 C35 H35 119.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C6 C7 H7 119.8 . . ?
C2 C7 C6 120.4(9) . . ?
C2 C7 H7 119.8 . . ?
C23 C22 C21 118.5(8) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(10) . . ?
C34 C33 H33 119.9 . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.6(8) . . ?
C56 C57 H57 119.7 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.6(10) . . ?
C33 C34 H34 120.2 . . ?
C25 C27 H27A 111.4 . . ?
C25 C27 H27B 111.4 . . ?
C25 C27 C28 101.9(7) . . ?
H27A C27 H27B 109.3 . . ?
C28 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C20 C24 C012 121.4(8) . . ?
C20 C24 H24 119.3 . . ?
C012 C24 H24 119.3 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C27 C28 C29 104.1(7) . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
H28A C28 H28B 109.0 . . ?
N00H C9 H9 113.2 . . ?
N00H C9 C8 102.8(12) . . ?
C10 C9 N00H 105.9(9) . . ?
C10 C9 H9 113.2 . . ?
C10 C9 C8 107.6(14) . . ?
C8 C9 H9 113.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C18 C13 C12 120.8(8) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C12 119.2(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
N00H C12 H12 109.4 . . ?
N00H C12 C11 100.5(11) . . ?
C13 C12 N00H 117.5(10) . . ?
C13 C12 H12 109.4 . . ?
C13 C12 C11 110.3(10) . . ?
C11 C12 H12 109.4 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C9 C10 C11 109.7(12) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C12 C11 H11A 111.3 . . ?
C12 C11 H11B 111.3 . . ?
C10 C11 C12 102.5(11) . . ?
C10 C11 H11A 111.3 . . ?
C10 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.012
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# 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_sjg-rp-03-235_mo
_database_code_depnum_ccdc_archive 'CCDC 1907334'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology bombay
India
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H27 N O2 S'
_chemical_formula_sum            'C25 H27 N O2 S'
_chemical_formula_weight         405.53
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2849(3)
_cell_length_b                   11.8237(3)
_cell_length_c                   19.1053(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2097.41(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0550
_cell_measurement_theta_min      2.0480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.266
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9922
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 -36.00  360
  2  ω    -20.00  54.00   0.50    8.00    --  -20.00  72.00 -36.00  148
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0484482000
_diffrn_orient_matrix_UB_12      0.0277401000
_diffrn_orient_matrix_UB_13      -0.0229823000
_diffrn_orient_matrix_UB_21      -0.0230226000
_diffrn_orient_matrix_UB_22      -0.0353567000
_diffrn_orient_matrix_UB_23      -0.0278163000
_diffrn_orient_matrix_UB_31      -0.0544023000
_diffrn_orient_matrix_UB_32      0.0397538000
_diffrn_orient_matrix_UB_33      -0.0087015000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3451
_reflns_number_total             3654
_reflns_odcompleteness_completeness 93.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.06
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.3755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C7(H7A,H7B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C5(H5), C1(H1), C24(H24), C23(H23), C2(H2), C17(H17),
 C4(H4), C18(H18), C16(H16), C3(H3), C14(H14), C15(H15)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70786(7) 0.76339(5) 0.14960(4) 0.02455(18) Uani 1 1 d . . . . .
O1 O 0.7273(2) 0.81474(15) 0.08230(11) 0.0311(5) Uani 1 1 d . . . . .
O2 O 0.7481(2) 0.82458(16) 0.21128(11) 0.0333(5) Uani 1 1 d . . . . .
C21 C 0.9262(3) 0.4883(2) 0.21409(15) 0.0299(6) Uani 1 1 d . . . . .
H21 H 0.962180 0.459429 0.257056 0.036 Uiso 1 1 calc R . . . .
N1 N 0.5382(2) 0.73082(18) 0.15613(11) 0.0229(5) Uani 1 1 d . . . . .
C20 C 0.8578(3) 0.5923(2) 0.21312(15) 0.0284(6) Uani 1 1 d . . . . .
H20 H 0.846904 0.634272 0.255190 0.034 Uiso 1 1 calc R . . . .
C6 C 0.3554(3) 0.7142(2) 0.33481(14) 0.0240(6) Uani 1 1 d . . . . .
C22 C 0.9430(3) 0.4254(2) 0.15293(15) 0.0251(6) Uani 1 1 d . . . . .
C19 C 0.8053(3) 0.6349(2) 0.15076(14) 0.0235(6) Uani 1 1 d . . . . .
C5 C 0.4284(3) 0.7730(2) 0.38675(14) 0.0331(7) Uani 1 1 d . . . . .
H5 H 0.489844 0.833842 0.373947 0.040 Uiso 1 1 calc R . . . .
C1 C 0.2678(3) 0.6243(2) 0.35517(15) 0.0292(6) Uani 1 1 d . . . . .
H1 H 0.216914 0.582516 0.320661 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4466(3) 0.5542(2) 0.20793(14) 0.0288(6) Uani 1 1 d . . . . .
H9A H 0.532597 0.510344 0.193784 0.035 Uiso 1 1 calc R . . . .
H9B H 0.407636 0.520015 0.251265 0.035 Uiso 1 1 calc R . . . .
C24 C 0.8207(3) 0.5736(2) 0.08902(15) 0.0303(7) Uani 1 1 d . . . . .
H24 H 0.784216 0.602539 0.046158 0.036 Uiso 1 1 calc R . . . .
C25 C 1.0168(3) 0.3122(2) 0.15526(17) 0.0313(6) Uani 1 1 d . . . . .
H25A H 1.121070 0.323258 0.159349 0.047 Uiso 1 1 calc GR . . . .
H25B H 0.995548 0.270285 0.112227 0.047 Uiso 1 1 calc GR . . . .
H25C H 0.981862 0.269270 0.195724 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.3336(3) 0.5475(2) 0.15035(16) 0.0306(6) Uani 1 1 d . . . . .
H10A H 0.308228 0.467378 0.141664 0.037 Uiso 1 1 calc R . . . .
H10B H 0.245349 0.587687 0.165402 0.037 Uiso 1 1 calc R . . . .
C23 C 0.8895(3) 0.4705(2) 0.09082(15) 0.0316(7) Uani 1 1 d . . . . .
H23 H 0.900799 0.429032 0.048592 0.038 Uiso 1 1 calc R . . . .
C2 C 0.2539(3) 0.5951(2) 0.42534(16) 0.0314(7) Uani 1 1 d . . . . .
H2 H 0.194864 0.532912 0.438366 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3731(3) 0.7473(2) 0.25889(14) 0.0256(6) Uani 1 1 d . . . . .
H7A H 0.399024 0.828354 0.256019 0.031 Uiso 1 1 calc R . . . .
H7B H 0.280390 0.736609 0.234168 0.031 Uiso 1 1 calc R . . . .
C17 C 0.2822(3) 1.0161(2) 0.10259(16) 0.0313(7) Uani 1 1 d . . . . .
H17 H 0.316049 1.091508 0.107513 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4136(4) 0.7452(3) 0.45665(15) 0.0402(8) Uani 1 1 d . . . . .
H4 H 0.463735 0.787224 0.491314 0.048 Uiso 1 1 calc R . . . .
C18 C 0.3785(3) 0.9268(2) 0.10307(14) 0.0269(6) Uani 1 1 d . . . . .
H18 H 0.478340 0.941540 0.108894 0.032 Uiso 1 1 calc R . . . .
C8 C 0.4903(3) 0.6764(2) 0.22252(14) 0.0237(6) Uani 1 1 d . . . . .
H8 H 0.575460 0.674137 0.254569 0.028 Uiso 1 1 calc R . . . .
C13 C 0.3314(3) 0.8156(2) 0.09515(13) 0.0226(6) Uani 1 1 d . . . . .
C16 C 0.1360(3) 0.9951(3) 0.09489(15) 0.0323(7) Uani 1 1 d . . . . .
H16 H 0.069394 1.056031 0.094990 0.039 Uiso 1 1 calc R . . . .
C12 C 0.4454(3) 0.7224(2) 0.09329(13) 0.0232(6) Uani 1 1 d . . . . .
H12 H 0.508571 0.739159 0.052194 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3256(3) 0.6561(3) 0.47609(16) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.314721 0.636993 0.524102 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3907(3) 0.6004(2) 0.08328(15) 0.0298(7) Uani 1 1 d . . . . .
H11A H 0.313027 0.600509 0.047764 0.036 Uiso 1 1 calc R . . . .
H11B H 0.470416 0.553251 0.065102 0.036 Uiso 1 1 calc R . . . .
C14 C 0.1844(3) 0.7959(2) 0.08682(14) 0.0269(6) Uani 1 1 d . . . . .
H14 H 0.150186 0.720778 0.080909 0.032 Uiso 1 1 calc R . . . .
C15 C 0.0876(3) 0.8855(2) 0.08710(15) 0.0314(7) Uani 1 1 d . . . . .
H15 H -0.012529 0.871195 0.081888 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.434(2) . ?
S1 O2 1.432(2) . ?
S1 N1 1.626(2) . ?
S1 C19 1.769(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.384(4) . ?
C21 C22 1.394(4) . ?
N1 C8 1.490(3) . ?
N1 C12 1.481(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(4) . ?
C6 C5 1.388(4) . ?
C6 C1 1.393(4) . ?
C6 C7 1.511(4) . ?
C22 C25 1.505(4) . ?
C22 C23 1.392(4) . ?
C19 C24 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(4) . ?
C9 C8 1.526(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.376(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(4) . ?
C23 H23 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.539(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C17 C16 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C13 1.394(4) . ?
C8 H8 1.0000 . ?
C13 C12 1.528(4) . ?
C13 C14 1.394(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(4) . ?
C12 H12 1.0000 . ?
C12 C11 1.541(4) . ?
C3 H3 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 106.93(11) . . ?
O1 S1 C19 108.09(12) . . ?
O2 S1 O1 119.42(11) . . ?
O2 S1 N1 108.01(12) . . ?
O2 S1 C19 106.87(12) . . ?
N1 S1 C19 106.93(12) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C8 N1 S1 117.15(17) . . ?
C12 N1 S1 121.15(17) . . ?
C12 N1 C8 119.2(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 120.2(2) . . ?
C1 C6 C7 121.9(2) . . ?
C21 C22 C25 120.1(2) . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C25 121.9(3) . . ?
C20 C19 S1 120.3(2) . . ?
C20 C19 C24 120.3(2) . . ?
C24 C19 S1 119.3(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 H1 119.6 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C10 C9 C8 111.4(2) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.3(2) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.7(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C13 121.1(3) . . ?
C13 C18 H18 119.4 . . ?
N1 C8 C9 109.4(2) . . ?
N1 C8 C7 111.1(2) . . ?
N1 C8 H8 107.3 . . ?
C9 C8 C7 114.2(2) . . ?
C9 C8 H8 107.3 . . ?
C7 C8 H8 107.3 . . ?
C18 C13 C12 117.7(2) . . ?
C14 C13 C18 118.5(3) . . ?
C14 C13 C12 123.7(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
N1 C12 C13 109.6(2) . . ?
N1 C12 H12 106.4 . . ?
N1 C12 C11 110.8(2) . . ?
C13 C12 H12 106.4 . . ?
C13 C12 C11 116.7(2) . . ?
C11 C12 H12 106.4 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C10 C11 C12 113.3(2) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?

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
S1 N1 C8 C9 -112.1(2) . . . . ?
S1 N1 C8 C7 120.9(2) . . . . ?
S1 N1 C12 C13 -114.0(2) . . . . ?
S1 N1 C12 C11 115.8(2) . . . . ?
S1 C19 C24 C23 -176.3(2) . . . . ?
O1 S1 N1 C8 -179.57(18) . . . . ?
O1 S1 N1 C12 18.6(2) . . . . ?
O1 S1 C19 C20 152.3(2) . . . . ?
O1 S1 C19 C24 -31.8(3) . . . . ?
O2 S1 N1 C8 -49.9(2) . . . . ?
O2 S1 N1 C12 148.32(19) . . . . ?
O2 S1 C19 C20 22.5(3) . . . . ?
O2 S1 C19 C24 -161.5(2) . . . . ?
C21 C20 C19 S1 176.0(2) . . . . ?
C21 C20 C19 C24 0.1(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
N1 S1 C19 C20 -92.9(2) . . . . ?
N1 S1 C19 C24 83.0(2) . . . . ?
N1 C12 C11 C10 46.3(3) . . . . ?
C20 C21 C22 C25 -179.6(3) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C20 C19 C24 C23 -0.4(4) . . . . ?
C6 C5 C4 C3 0.7(5) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C6 C7 C8 N1 -162.8(2) . . . . ?
C6 C7 C8 C9 72.9(3) . . . . ?
C22 C21 C20 C19 -0.1(4) . . . . ?
C19 S1 N1 C8 64.8(2) . . . . ?
C19 S1 N1 C12 -97.0(2) . . . . ?
C19 C24 C23 C22 0.6(4) . . . . ?
C5 C6 C1 C2 0.2(4) . . . . ?
C5 C6 C7 C8 94.6(3) . . . . ?
C5 C4 C3 C2 0.4(5) . . . . ?
C1 C6 C5 C4 -1.0(4) . . . . ?
C1 C6 C7 C8 -84.8(3) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C9 C10 C11 C12 -54.3(3) . . . . ?
C25 C22 C23 C24 179.3(3) . . . . ?
C10 C9 C8 N1 -54.6(3) . . . . ?
C10 C9 C8 C7 70.6(3) . . . . ?
C7 C6 C5 C4 179.6(3) . . . . ?
C7 C6 C1 C2 179.6(2) . . . . ?
C17 C18 C13 C12 177.6(2) . . . . ?
C17 C18 C13 C14 -0.1(4) . . . . ?
C17 C16 C15 C14 -0.1(4) . . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
C18 C13 C12 N1 54.0(3) . . . . ?
C18 C13 C12 C11 -179.0(2) . . . . ?
C18 C13 C14 C15 -0.6(4) . . . . ?
C8 N1 C12 C13 84.5(3) . . . . ?
C8 N1 C12 C11 -45.7(3) . . . . ?
C8 C9 C10 C11 58.6(3) . . . . ?
C13 C12 C11 C10 -80.1(3) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C12 N1 C8 C9 50.0(3) . . . . ?
C12 N1 C8 C7 -76.9(3) . . . . ?
C12 C13 C14 C15 -178.1(2) . . . . ?
C14 C13 C12 N1 -128.5(3) . . . . ?
C14 C13 C12 C11 -1.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.702
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_sjg-dsv-8-125_mo
_database_code_depnum_ccdc_archive 'CCDC 1907336'
loop_
_audit_author_name
_audit_author_address
'darshan mhatre'
;IIT Bombay Cyrstallographic center
India
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-05
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 N O4 S'
_chemical_formula_sum            'C20 H25 N O4 S'
_chemical_formula_weight         375.47
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.7140(5)
_cell_length_b                   11.6951(5)
_cell_length_c                   16.9879(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1929.94(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.4490
_cell_measurement_theta_min      2.0960
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7339
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00  22.00   0.50    8.00    --  -20.00   0.00-180.00  262
  2  ω    -14.50  17.00   0.50    8.00    --  -20.00 -72.00 -36.00   63
  3  ω   -110.00 -73.00   0.50    8.00    --  -20.00   0.00 108.00   74
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0636512000
_diffrn_orient_matrix_UB_12      -0.0185500000
_diffrn_orient_matrix_UB_13      0.0159396000
_diffrn_orient_matrix_UB_21      -0.0159060000
_diffrn_orient_matrix_UB_22      -0.0276203000
_diffrn_orient_matrix_UB_23      -0.0360341000
_diffrn_orient_matrix_UB_31      0.0320656000
_diffrn_orient_matrix_UB_32      -0.0506892000
_diffrn_orient_matrix_UB_33      0.0138348000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                2959
_reflns_number_total             3354
_reflns_odcompleteness_completeness 91.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.219
_refine_ls_abs_structure_details 
;
 Flack x determined using 1035 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+0.2541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C11(H11), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C4(H4), C6(H6), C16(H16), C7(H7), C3(H3), C18(H18)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C1(H1A,H1B,H1C), C13(H13A,H13B,H13C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.46444(10) 1.37628(7) 1.39836(6) 0.0265(2) Uani 1 1 d . . . . .
O4 O 2.1418(3) 1.5255(2) 1.51903(16) 0.0322(7) Uani 1 1 d . . . . .
O2 O 1.5573(3) 1.31299(19) 1.34816(16) 0.0320(7) Uani 1 1 d . . . . .
O1 O 1.5114(3) 1.6236(2) 1.24397(16) 0.0368(7) Uani 1 1 d . . . . .
H1 H 1.498541 1.679924 1.214203 0.055 Uiso 1 1 calc GR . . . .
O3 O 1.4526(3) 1.3393(2) 1.47853(15) 0.0371(7) Uani 1 1 d . . . . .
C19 C 1.7796(4) 1.4775(3) 1.4655(2) 0.0331(10) Uani 1 1 d . . . . .
H19 H 1.701580 1.436150 1.483546 0.040 Uiso 1 1 calc R . . . .
C5 C 1.2973(4) 1.3687(3) 1.3568(2) 0.0270(8) Uani 1 1 d . . . . .
C17 C 2.0167(4) 1.5280(3) 1.4825(2) 0.0246(8) Uani 1 1 d . . . . .
C20 C 2.1599(4) 1.4456(4) 1.5816(2) 0.0394(11) Uani 1 1 d . . . . .
H20A H 2.103233 1.468510 1.626627 0.059 Uiso 1 1 calc GR . . . .
H20B H 2.256958 1.443970 1.597266 0.059 Uiso 1 1 calc GR . . . .
H20C H 2.131880 1.369312 1.563839 0.059 Uiso 1 1 calc GR . . . .
C15 C 1.8859(4) 1.6013(3) 1.3736(2) 0.0296(9) Uani 1 1 d . . . . .
H15 H 1.882562 1.646869 1.327314 0.035 Uiso 1 1 calc R . . . .
N1 N 1.5123(3) 1.5078(2) 1.39392(18) 0.0246(7) Uani 1 1 d . . . . .
C14 C 1.7667(4) 1.5434(3) 1.3981(2) 0.0247(8) Uani 1 1 d . . . . .
C12 C 1.6357(4) 1.5429(3) 1.3489(2) 0.0242(8) Uani 1 1 d . . . . .
H12 H 1.649360 1.483500 1.307312 0.029 Uiso 1 1 calc R . . . .
C4 C 1.2007(4) 1.2965(3) 1.3918(2) 0.0330(10) Uani 1 1 d . . . . .
H4 H 1.222090 1.256939 1.439088 0.040 Uiso 1 1 calc R . . . .
C6 C 1.2664(4) 1.4278(3) 1.2892(2) 0.0298(9) Uani 1 1 d . . . . .
H6 H 1.332195 1.477642 1.266018 0.036 Uiso 1 1 calc R . . . .
C2 C 1.0393(4) 1.3416(3) 1.2879(2) 0.0345(10) Uani 1 1 d . . . . .
C16 C 2.0072(4) 1.5936(3) 1.4149(2) 0.0309(9) Uani 1 1 d . . . . .
H16 H 2.085898 1.633991 1.396682 0.037 Uiso 1 1 calc R . . . .
C7 C 1.1367(4) 1.4135(3) 1.2552(2) 0.0336(10) Uani 1 1 d . . . . .
H7 H 1.114822 1.454170 1.208419 0.040 Uiso 1 1 calc R . . . .
C3 C 1.0733(4) 1.2834(3) 1.3566(2) 0.0354(10) Uani 1 1 d . . . . .
H3 H 1.007663 1.233499 1.379776 0.043 Uiso 1 1 calc R . . . .
C11 C 1.6035(4) 1.6549(3) 1.3055(2) 0.0296(9) Uani 1 1 d . . . . .
H11 H 1.690288 1.685402 1.281751 0.036 Uiso 1 1 calc R . . . .
C18 C 1.9011(4) 1.4691(3) 1.5077(2) 0.0336(10) Uani 1 1 d . . . . .
H18 H 1.905192 1.423138 1.553776 0.040 Uiso 1 1 calc R . . . .
C1 C 0.8989(4) 1.3269(4) 1.2508(3) 0.0475(12) Uani 1 1 d . . . . .
H1A H 0.895654 1.254074 1.222363 0.071 Uiso 1 1 calc GR . . . .
H1B H 0.881850 1.389885 1.213978 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.828274 1.327352 1.291969 0.071 Uiso 1 1 calc GR . . . .
C10 C 1.5422(5) 1.7449(3) 1.3594(2) 0.0361(10) Uani 1 1 d . . . . .
H10A H 1.521707 1.814880 1.328729 0.043 Uiso 1 1 calc R . . . .
H10B H 1.609598 1.765049 1.400840 0.043 Uiso 1 1 calc R . . . .
C8 C 1.4348(4) 1.5904(3) 1.4441(2) 0.0291(9) Uani 1 1 d . . . . .
H8 H 1.342454 1.555745 1.454494 0.035 Uiso 1 1 calc R . . . .
C9 C 1.4099(4) 1.7005(3) 1.3976(3) 0.0341(10) Uani 1 1 d . . . . .
H9A H 1.340458 1.685923 1.356124 0.041 Uiso 1 1 calc R . . . .
H9B H 1.372655 1.759793 1.433311 0.041 Uiso 1 1 calc R . . . .
C13 C 1.5016(5) 1.6118(4) 1.5241(2) 0.0409(11) Uani 1 1 d . . . . .
H13A H 1.587887 1.653898 1.516856 0.061 Uiso 1 1 calc GR . . . .
H13B H 1.520792 1.538440 1.549788 0.061 Uiso 1 1 calc GR . . . .
H13C H 1.439005 1.656743 1.557141 0.061 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.445(3) . ?
S1 O3 1.434(3) . ?
S1 C5 1.772(4) . ?
S1 N1 1.609(3) . ?
O4 C17 1.365(5) . ?
O4 C20 1.426(4) . ?
O1 H1 0.8400 . ?
O1 C11 1.423(4) . ?
C19 H19 0.9500 . ?
C19 C14 1.386(5) . ?
C19 C18 1.384(5) . ?
C5 C4 1.395(5) . ?
C5 C6 1.374(5) . ?
C17 C16 1.385(5) . ?
C17 C18 1.386(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.404(5) . ?
C15 C16 1.374(5) . ?
N1 C12 1.480(5) . ?
N1 C8 1.492(5) . ?
C14 C12 1.522(5) . ?
C12 H12 1.0000 . ?
C12 C11 1.535(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(5) . ?
C2 C7 1.382(6) . ?
C2 C3 1.391(5) . ?
C2 C1 1.512(6) . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C11 H11 1.0000 . ?
C11 C10 1.518(5) . ?
C18 H18 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.530(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.531(5) . ?
C8 C13 1.527(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C5 108.12(16) . . ?
O2 S1 N1 106.38(16) . . ?
O3 S1 O2 117.15(16) . . ?
O3 S1 C5 106.81(18) . . ?
O3 S1 N1 110.87(16) . . ?
N1 S1 C5 107.08(17) . . ?
C17 O4 C20 117.5(3) . . ?
C11 O1 H1 109.5 . . ?
C14 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C18 C19 C14 123.0(4) . . ?
C4 C5 S1 118.5(3) . . ?
C6 C5 S1 120.5(3) . . ?
C6 C5 C4 120.9(4) . . ?
O4 C17 C16 116.6(3) . . ?
O4 C17 C18 124.8(3) . . ?
C16 C17 C18 118.6(4) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C16 C15 C14 121.6(3) . . ?
C12 N1 S1 121.5(2) . . ?
C12 N1 C8 121.6(3) . . ?
C8 N1 S1 116.5(2) . . ?
C19 C14 C15 116.0(4) . . ?
C19 C14 C12 121.8(3) . . ?
C15 C14 C12 121.9(3) . . ?
N1 C12 C14 113.2(3) . . ?
N1 C12 H12 106.3 . . ?
N1 C12 C11 108.7(3) . . ?
C14 C12 H12 106.3 . . ?
C14 C12 C11 115.5(3) . . ?
C11 C12 H12 106.3 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.9(4) . . ?
C7 C6 H6 120.6 . . ?
C7 C2 C3 118.2(4) . . ?
C7 C2 C1 121.2(4) . . ?
C3 C2 C1 120.6(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.6(4) . . ?
C2 C7 H7 119.2 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
O1 C11 C12 105.2(3) . . ?
O1 C11 H11 109.0 . . ?
O1 C11 C10 112.0(3) . . ?
C12 C11 H11 109.0 . . ?
C10 C11 C12 112.4(3) . . ?
C10 C11 H11 109.0 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C11 C10 C9 110.5(3) . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
N1 C8 H8 106.9 . . ?
N1 C8 C9 109.2(3) . . ?
N1 C8 C13 113.6(3) . . ?
C9 C8 H8 106.9 . . ?
C13 C8 H8 106.9 . . ?
C13 C8 C9 112.9(3) . . ?
C10 C9 C8 111.8(3) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.777
