# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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-sn-10-1480_mo
_database_code_depnum_ccdc_archive 'CCDC 1885265'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian institute of technology-bombay
India
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_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         'C31 H27 N O4 S'
_chemical_formula_sum            'C31 H27 N O4 S'
_chemical_formula_weight         509.59
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6522(10)
_cell_length_b                   13.6042(7)
_cell_length_c                   12.4636(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.449(7)
_cell_angle_gamma                90
_cell_volume                     2531.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4882
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.6720
_cell_measurement_theta_min      2.2650
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41085
_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    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8847
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.025
_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   -110.00  53.00   0.50    8.00    --  -20.00   0.00 108.00  326
  2  ω     19.00  44.00   0.50    8.00    --  -20.00  72.00-108.00   50
;
_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      -0.0127904000
_diffrn_orient_matrix_UB_12      -0.0323418000
_diffrn_orient_matrix_UB_13      -0.0466929000
_diffrn_orient_matrix_UB_21      0.0450140000
_diffrn_orient_matrix_UB_22      -0.0161525000
_diffrn_orient_matrix_UB_23      0.0121147000
_diffrn_orient_matrix_UB_31      -0.0083008000
_diffrn_orient_matrix_UB_32      -0.0375470000
_diffrn_orient_matrix_UB_33      0.0350895000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3337
_reflns_number_total             4454
_reflns_odcompleteness_completeness 88.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.98
_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         0.353
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.090
_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)+(0.1005P)²+0.0997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1878
_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:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C12(H12), C22(H22), C11(H11), C21(H21), C25(H25), C10(H10),
 C17(H17), C9(H9), C26(H26), C20(H20), C27(H27), C6(H6), C19(H19), C18(H18),
 C3(H3), C4(H4), C7(H7)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), 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 0.83838(5) 0.42593(5) 0.42732(6) 0.0233(3) Uani 1 1 d . . . . .
O3 O 0.73406(13) 0.70040(14) 0.53641(17) 0.0223(5) Uani 1 1 d . . . . .
O4 O 0.69824(14) 0.65172(14) 0.69358(16) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.91618(15) 0.42833(15) 0.52437(18) 0.0301(6) Uani 1 1 d . . . . .
O1 O 0.76995(15) 0.35416(15) 0.42182(19) 0.0307(6) Uani 1 1 d . . . . .
N1 N 0.79337(17) 0.53422(17) 0.4162(2) 0.0236(6) Uani 1 1 d . . . . .
C13 C 0.6330(2) 0.5418(2) 0.3985(3) 0.0200(7) Uani 1 1 d . . . . .
C23 C 0.69613(19) 0.4747(2) 0.7112(3) 0.0207(7) Uani 1 1 d . . . . .
C8 C 0.7010(2) 0.5430(2) 0.3468(3) 0.0210(7) Uani 1 1 d . . . . .
C24 C 0.7114(2) 0.5683(2) 0.7586(3) 0.0216(7) Uani 1 1 d . . . . .
C28 C 0.7090(2) 0.3945(2) 0.7830(3) 0.0260(7) Uani 1 1 d . . . . .
H28 H 0.696987 0.330335 0.752094 0.031 Uiso 1 1 calc R . . . .
C12 C 0.5443(2) 0.5427(2) 0.3293(3) 0.0238(7) Uani 1 1 d . . . . .
H12 H 0.497194 0.540897 0.362782 0.029 Uiso 1 1 calc R . . . .
C22 C 0.66879(19) 0.4665(2) 0.5898(2) 0.0203(7) Uani 1 1 d . . . . .
H22 H 0.659013 0.403150 0.556348 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5233(2) 0.5463(2) 0.2135(3) 0.0273(7) Uani 1 1 d . . . . .
H11 H 0.462513 0.544834 0.168284 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5825(2) 0.7073(2) 0.5323(3) 0.0212(7) Uani 1 1 d . . . . .
C15 C 0.66926(19) 0.6492(2) 0.5726(2) 0.0189(7) Uani 1 1 d . . . . .
C21 C 0.5214(2) 0.7024(2) 0.5936(3) 0.0246(7) Uani 1 1 d . . . . .
H21 H 0.535965 0.666226 0.661861 0.030 Uiso 1 1 calc R . . . .
C25 C 0.7401(2) 0.5812(2) 0.8735(3) 0.0268(7) Uani 1 1 d . . . . .
H25 H 0.750090 0.645450 0.904681 0.032 Uiso 1 1 calc R . . . .
C14 C 0.65706(19) 0.5452(2) 0.5242(2) 0.0196(7) Uani 1 1 d . . . . .
C10 C 0.5915(2) 0.5520(2) 0.1635(3) 0.0285(8) Uani 1 1 d . . . . .
H10 H 0.577455 0.557297 0.084050 0.034 Uiso 1 1 calc R . . . .
C17 C 0.5593(2) 0.7582(2) 0.4305(3) 0.0256(7) Uani 1 1 d . . . . .
H17 H 0.599871 0.760622 0.387097 0.031 Uiso 1 1 calc R . . . .
C9 C 0.6800(2) 0.5498(2) 0.2299(3) 0.0260(7) Uani 1 1 d . . . . .
H9 H 0.726754 0.552891 0.195883 0.031 Uiso 1 1 calc R . . . .
C26 C 0.7544(2) 0.4998(2) 0.9432(3) 0.0310(8) Uani 1 1 d . . . . .
H26 H 0.775056 0.508344 1.022468 0.037 Uiso 1 1 calc R . . . .
C20 C 0.4393(2) 0.7500(2) 0.5557(3) 0.0280(8) Uani 1 1 d . . . . .
H20 H 0.398540 0.747504 0.598843 0.034 Uiso 1 1 calc R . . . .
C27 C 0.7388(2) 0.4057(2) 0.8984(3) 0.0284(8) Uani 1 1 d . . . . .
H27 H 0.748513 0.349893 0.946434 0.034 Uiso 1 1 calc R . . . .
C30 C 0.8235(2) 0.6588(2) 0.5705(2) 0.0228(7) Uani 1 1 d . . . . .
H30 H 0.826385 0.603071 0.623780 0.027 Uiso 1 1 calc R . . . .
C6 C 0.8524(2) 0.3214(2) 0.2452(3) 0.0282(8) Uani 1 1 d . . . . .
H6 H 0.812599 0.275617 0.262468 0.034 Uiso 1 1 calc R . . . .
C19 C 0.4168(2) 0.8013(2) 0.4549(3) 0.0307(8) Uani 1 1 d . . . . .
H19 H 0.360465 0.833370 0.428456 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4771(2) 0.8054(2) 0.3926(3) 0.0291(8) Uani 1 1 d . . . . .
H18 H 0.461856 0.840725 0.323655 0.035 Uiso 1 1 calc R . . . .
C2 C 0.9436(2) 0.3700(3) 0.1301(3) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.9664(2) 0.4555(2) 0.1942(3) 0.0321(8) Uani 1 1 d . . . . .
H3 H 1.005804 0.501468 0.176317 0.039 Uiso 1 1 calc R . . . .
C4 C 0.9335(2) 0.4748(2) 0.2819(3) 0.0280(7) Uani 1 1 d . . . . .
H4 H 0.949403 0.533740 0.324146 0.034 Uiso 1 1 calc R . . . .
C31 C 0.8861(2) 0.7398(2) 0.6293(3) 0.0293(8) Uani 1 1 d . . . . .
H31A H 0.878435 0.796946 0.579485 0.044 Uiso 1 1 calc GR . . . .
H31B H 0.948120 0.716513 0.648260 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.872388 0.758353 0.698285 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.87629(19) 0.4068(2) 0.3086(3) 0.0221(7) Uani 1 1 d . . . . .
C29 C 0.8457(2) 0.6218(2) 0.4669(3) 0.0260(7) Uani 1 1 d . . . . .
H29A H 0.834121 0.675042 0.410149 0.031 Uiso 1 1 calc R . . . .
H29B H 0.910305 0.605637 0.487827 0.031 Uiso 1 1 calc R . . . .
C7 C 0.8864(2) 0.3038(2) 0.1581(3) 0.0327(8) Uani 1 1 d . . . . .
H7 H 0.870520 0.244888 0.115831 0.039 Uiso 1 1 calc R . . . .
C1 C 0.9811(3) 0.3485(3) 0.0341(3) 0.0504(11) Uani 1 1 d . . . . .
H1A H 0.939646 0.372998 -0.036271 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.988719 0.277367 0.028409 0.076 Uiso 1 1 calc GR . . . .
H1C H 1.039197 0.381136 0.047944 0.076 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 1.437(2) . ?
S1 O1 1.436(2) . ?
S1 N1 1.621(2) . ?
S1 C5 1.771(3) . ?
O3 C15 1.412(3) . ?
O3 C30 1.451(3) . ?
O4 C24 1.373(3) . ?
O4 C15 1.439(3) . ?
N1 C8 1.450(4) . ?
N1 C29 1.477(4) . ?
C13 C8 1.400(4) . ?
C13 C12 1.398(4) . ?
C13 C14 1.499(4) . ?
C23 C24 1.394(4) . ?
C23 C28 1.388(4) . ?
C23 C22 1.447(4) . ?
C8 C9 1.397(4) . ?
C24 C25 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C14 1.326(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(5) . ?
C16 C15 1.521(4) . ?
C16 C21 1.394(4) . ?
C16 C17 1.394(4) . ?
C15 C14 1.527(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C9 H9 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.388(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(5) . ?
C27 H27 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.510(4) . ?
C30 C29 1.520(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(4) . ?
C6 C7 1.366(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(4) . ?
C18 H18 0.9500 . ?
C2 C3 1.396(5) . ?
C2 C7 1.386(5) . ?
C2 C1 1.511(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C7 H7 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
O2 S1 N1 106.77(13) . . ?
O2 S1 C5 107.16(14) . . ?
O1 S1 O2 119.18(13) . . ?
O1 S1 N1 108.37(13) . . ?
O1 S1 C5 106.98(14) . . ?
N1 S1 C5 107.94(14) . . ?
C15 O3 C30 115.9(2) . . ?
C24 O4 C15 122.9(2) . . ?
C8 N1 S1 117.15(19) . . ?
C8 N1 C29 121.0(2) . . ?
C29 N1 S1 121.7(2) . . ?
C8 C13 C14 119.6(3) . . ?
C12 C13 C8 117.9(3) . . ?
C12 C13 C14 122.4(3) . . ?
C24 C23 C22 118.2(3) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 C22 123.6(3) . . ?
C13 C8 N1 119.0(3) . . ?
C9 C8 N1 120.5(3) . . ?
C9 C8 C13 120.5(3) . . ?
O4 C24 C23 121.9(3) . . ?
O4 C24 C25 116.9(3) . . ?
C25 C24 C23 121.2(3) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12 119.1 . . ?
C23 C22 H22 119.2 . . ?
C14 C22 C23 121.7(3) . . ?
C14 C22 H22 119.2 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C21 C16 C15 119.0(3) . . ?
C21 C16 C17 119.2(3) . . ?
C17 C16 C15 121.5(3) . . ?
O3 C15 O4 107.0(2) . . ?
O3 C15 C16 107.1(2) . . ?
O3 C15 C14 110.3(2) . . ?
O4 C15 C16 107.7(2) . . ?
O4 C15 C14 113.5(2) . . ?
C16 C15 C14 110.9(2) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C13 C14 C15 113.9(2) . . ?
C22 C14 C13 124.4(3) . . ?
C22 C14 C15 121.8(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
O3 C30 H30 109.7 . . ?
O3 C30 C31 106.6(2) . . ?
O3 C30 C29 109.1(2) . . ?
C31 C30 H30 109.7 . . ?
C31 C30 C29 111.9(3) . . ?
C29 C30 H30 109.7 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C3 C2 C1 121.4(3) . . ?
C7 C2 C3 118.1(3) . . ?
C7 C2 C1 120.5(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C6 C5 S1 119.8(2) . . ?
C6 C5 C4 120.1(3) . . ?
C4 C5 S1 120.1(2) . . ?
N1 C29 C30 113.1(2) . . ?
N1 C29 H29A 109.0 . . ?
N1 C29 H29B 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
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 2.511
_oxdiff_exptl_absorpt_empirical_full_min 0.507
####################################################################### 
# 
# 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-djf-4-105-s2_mo
_database_code_depnum_ccdc_archive 'CCDC 1944769'
loop_
_audit_author_name
_audit_author_address
'Mr. Darshan Mhatre'
;Junior Technical Superintendent
India
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H29 N O5 S)'
_chemical_formula_sum            'C56 H58 N2 O10 S2'
_chemical_formula_weight         983.16
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6050(4)
_cell_length_b                   16.0358(5)
_cell_length_c                   16.1366(5)
_cell_angle_alpha                69.467(3)
_cell_angle_beta                 72.006(3)
_cell_angle_gamma                89.666(3)
_cell_volume                     2427.91(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17099
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1800
_cell_measurement_theta_min      2.0620
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80796
_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    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  53.00   0.50    8.00    --  -20.00   0.00 -36.00  326
  2  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00 -36.00  258
  3  ω    -60.00  19.00   0.50    8.00    --  -20.00 -72.00-180.00  158
  4  ω    -44.00  -1.00   0.50    8.00    --  -20.00  72.00 108.00   86
  5  ω    -40.00 -10.00   0.50    8.00    --  -20.00 -72.00 108.00   60
  6  ω    -40.00 -10.00   0.50    8.00    --  -20.00 -72.00-108.00   60
  7  ω    -59.00  70.00   0.50    8.00    --  -20.00  72.00 -36.00  258
  8  ω    -98.00  19.00   0.50    8.00    --  -20.00 -72.00  36.00  234
  9  ω    -59.00   5.00   0.50    8.00    --  -20.00  72.00-108.00  128
 10  ω    -97.00  25.00   0.50    8.00    --  -20.00   0.00  36.00  244
 11  ω    -43.50  -8.00   0.50    8.00    --  -20.00  72.00-180.00   71
 12  ω   -110.00 -33.50   0.50    8.00    --  -20.00   0.00 108.00  153
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075380000
_diffrn_orient_matrix_UB_12      -0.0429973000
_diffrn_orient_matrix_UB_13      -0.0028344000
_diffrn_orient_matrix_UB_21      -0.0696633000
_diffrn_orient_matrix_UB_22      -0.0074787000
_diffrn_orient_matrix_UB_23      0.0091723000
_diffrn_orient_matrix_UB_31      0.0100968000
_diffrn_orient_matrix_UB_32      0.0188735000
_diffrn_orient_matrix_UB_33      -0.0487445000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6503
_reflns_number_total             8552
_reflns_odcompleteness_completeness 91.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.352
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.044
_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)+(0.0626P)²+1.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1489
_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:
 C26(H26), C55(H55)
2.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C25(H25A,H25B), C24(H24A,H24B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C35(H35), C41(H41), C47(H47), C45(H45), C18(H18), C10(H10),
 C31(H31), C19(H19), C9(H9), C37(H37), C48(H48), C44(H44), C15(H15), C16(H16),
 C3(H3), C12(H12), C7(H7), C34(H34), C32(H32), C4(H4), C6(H6), C20(H20),
 C49(H49)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C), C1(H1A,H1B,
 H1C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C52(H52A,H52B,H52C), C56(H56A,
 H56B,H56C)
;
_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 0.65110(7) 0.38083(4) 0.84888(5) 0.02702(18) Uani 1 1 d . . . . .
S2 S 0.67437(7) 0.36947(4) 0.36902(5) 0.02680(18) Uani 1 1 d . . . . .
O1 O 0.75881(19) 0.33260(12) 0.86909(14) 0.0358(5) Uani 1 1 d . . . . .
O9 O 0.27924(17) 0.11470(11) 0.63566(12) 0.0263(4) Uani 1 1 d . . . . .
O7 O 0.60208(18) 0.35369(12) 0.31313(13) 0.0320(5) Uani 1 1 d . . . . .
O2 O 0.58975(18) 0.36371(12) 0.78770(12) 0.0321(5) Uani 1 1 d . . . . .
O10 O 0.1689(2) 0.01440(13) 0.81169(13) 0.0387(5) Uani 1 1 d . . . . .
O3 O 0.47365(18) 0.18250(12) 1.06207(12) 0.0281(4) Uani 1 1 d . . . . .
O8 O 0.50728(17) 0.16075(11) 0.56950(12) 0.0247(4) Uani 1 1 d . . . . .
O6 O 0.78874(18) 0.32390(12) 0.37843(14) 0.0342(5) Uani 1 1 d . . . . .
O4 O 0.24888(17) 0.12934(11) 1.11656(12) 0.0263(4) Uani 1 1 d . . . . .
O5 O 0.1227(2) 0.03039(12) 1.29182(13) 0.0365(5) Uani 1 1 d . . . . .
N2 N 0.5684(2) 0.34418(14) 0.47407(15) 0.0260(5) Uani 1 1 d . . . . .
N1 N 0.5334(2) 0.36227(15) 0.94793(15) 0.0282(5) Uani 1 1 d . . . . .
C38 C 0.2385(3) 0.42693(18) 0.48207(19) 0.0320(7) Uani 1 1 d . . . . .
H38 H 0.2045 0.4833 0.4675 0.038 Uiso 1 1 calc R . . . .
C39 C 0.1535(3) 0.34928(19) 0.51350(19) 0.0315(6) Uani 1 1 d . . . . .
C35 C 0.6963(3) 0.63946(18) 0.25108(18) 0.0288(6) Uani 1 1 d . . . . .
H35 H 0.6393 0.6820 0.2303 0.035 Uiso 1 1 calc R . . . .
C41 C 0.2064(3) 0.26824(18) 0.53683(18) 0.0283(6) Uani 1 1 d . . . . .
H41 H 0.1481 0.2144 0.5608 0.034 Uiso 1 1 calc R . . . .
C47 C 0.2643(3) -0.10525(18) 0.6126(2) 0.0320(7) Uani 1 1 d . . . . .
H47 H 0.2873 -0.1315 0.5663 0.038 Uiso 1 1 calc R . . . .
C11 C 0.1188(3) 0.35863(19) 0.98433(19) 0.0322(7) Uani 1 1 d . . . . .
C45 C 0.3614(3) 0.04906(18) 0.49139(18) 0.0286(6) Uani 1 1 d . . . . .
H45 H 0.3752 0.0285 0.4411 0.034 Uiso 1 1 calc R . . . .
C18 C 0.2702(3) -0.09443(18) 1.1004(2) 0.0311(6) Uani 1 1 d . . . . .
H18 H 0.3059 -0.1218 1.0559 0.037 Uiso 1 1 calc R . . . .
C10 C 0.2042(3) 0.43790(19) 0.93820(19) 0.0337(7) Uani 1 1 d . . . . .
H10 H 0.1697 0.4930 0.9151 0.040 Uiso 1 1 calc R . . . .
C30 C 0.8248(3) 0.66907(18) 0.24202(18) 0.0300(6) Uani 1 1 d . . . . .
C5 C 0.7138(3) 0.49620(17) 0.80238(18) 0.0259(6) Uani 1 1 d . . . . .
C29 C 0.8746(3) 0.76789(19) 0.1970(2) 0.0429(8) Uani 1 1 d . . . . .
H29A H 0.8254 0.7984 0.1547 0.064 Uiso 1 1 calc GR . . . .
H29B H 0.9700 0.7760 0.1614 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.8607 0.7934 0.2457 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.4700(3) 0.1399(2) 1.2213(2) 0.0417(8) Uani 1 1 d . . . . .
H27A H 0.3910 0.0965 1.2435 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.4699 0.1622 1.2706 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.5507 0.1107 1.2055 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.9045(3) 0.60513(19) 0.27473(19) 0.0343(7) Uani 1 1 d . . . . .
H31 H 0.9924 0.6239 0.2695 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1988(3) -0.14647(18) 1.1916(2) 0.0341(7) Uani 1 1 d . . . . .
H19 H 0.1851 -0.2097 1.2097 0.041 Uiso 1 1 calc R . . . .
C53 C 0.6195(3) 0.34364(17) 0.54959(19) 0.0296(6) Uani 1 1 d . . . . .
H53A H 0.5568 0.3707 0.5899 0.035 Uiso 1 1 calc R . . . .
H53B H 0.7063 0.3818 0.5212 0.035 Uiso 1 1 calc R . . . .
C46 C 0.2952(3) -0.01243(18) 0.58714(19) 0.0271(6) Uani 1 1 d . . . . .
C9 C 0.3391(3) 0.43730(18) 0.92561(18) 0.0318(7) Uani 1 1 d . . . . .
H9 H 0.3960 0.4923 0.8945 0.038 Uiso 1 1 calc R . . . .
C37 C 0.3730(3) 0.42350(18) 0.47159(19) 0.0297(6) Uani 1 1 d . . . . .
H37 H 0.4296 0.4775 0.4512 0.036 Uiso 1 1 calc R . . . .
C48 C 0.2005(3) -0.15773(18) 0.7053(2) 0.0351(7) Uani 1 1 d . . . . .
H48 H 0.1796 -0.2203 0.7222 0.042 Uiso 1 1 calc R . . . .
C40 C 0.0069(3) 0.3516(2) 0.5235(2) 0.0442(8) Uani 1 1 d . . . . .
H40A H -0.0105 0.4138 0.4968 0.066 Uiso 1 1 calc GR . . . .
H40B H -0.0468 0.3258 0.5899 0.066 Uiso 1 1 calc GR . . . .
H40C H -0.0167 0.3168 0.4901 0.066 Uiso 1 1 calc GR . . . .
C44 C 0.4028(3) 0.13361(17) 0.47352(18) 0.0257(6) Uani 1 1 d . . . . .
H44 H 0.4440 0.1730 0.4105 0.031 Uiso 1 1 calc R . . . .
C43 C 0.3853(3) 0.16766(16) 0.55169(17) 0.0239(6) Uani 1 1 d . . . . .
C15 C 0.3932(3) 0.14628(18) 0.95949(18) 0.0277(6) Uani 1 1 d . . . . .
H15 H 0.4377 0.1850 0.8967 0.033 Uiso 1 1 calc R . . . .
C26 C 0.4675(3) 0.21718(18) 1.13545(18) 0.0306(6) Uani 1 1 d . . . . .
H26 H 0.3830 0.2451 1.1504 0.037 Uiso 1 1 calc R . . . .
C55 C 0.5151(3) 0.18354(18) 0.64773(17) 0.0272(6) Uani 1 1 d . . . . .
H55 H 0.4337 0.2112 0.6716 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3627(3) 0.05992(18) 0.97823(19) 0.0294(6) Uani 1 1 d . . . . .
H16 H 0.3885 0.0374 0.9290 0.035 Uiso 1 1 calc R . . . .
C2 C 0.8155(3) 0.67741(18) 0.72612(19) 0.0319(7) Uani 1 1 d . . . . .
C3 C 0.8794(3) 0.61200(19) 0.7758(2) 0.0370(7) Uani 1 1 d . . . . .
H3 H 0.9587 0.6294 0.7841 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2902(3) -0.00070(18) 1.07304(18) 0.0270(6) Uani 1 1 d . . . . .
C1 C 0.8738(3) 0.77459(19) 0.6823(2) 0.0455(8) Uani 1 1 d . . . . .
H1A H 0.8644 0.7988 0.7316 0.068 Uiso 1 1 calc GR . . . .
H1B H 0.8262 0.8087 0.6403 0.068 Uiso 1 1 calc GR . . . .
H1C H 0.9685 0.7793 0.6465 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.1735(3) 0.27895(18) 1.01615(18) 0.0281(6) Uani 1 1 d . . . . .
H12 H 0.1158 0.2243 1.0475 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6985(3) 0.64971(19) 0.71675(19) 0.0327(7) Uani 1 1 d . . . . .
H7 H 0.6526 0.6932 0.6838 0.039 Uiso 1 1 calc R . . . .
C51 C 0.2599(3) 0.02363(16) 0.65660(18) 0.0244(6) Uani 1 1 d . . . . .
C14 C 0.3584(3) 0.18361(17) 1.03608(17) 0.0254(6) Uani 1 1 d . . . . .
C34 C 0.6501(3) 0.54896(18) 0.28989(18) 0.0282(6) Uani 1 1 d . . . . .
H34 H 0.5630 0.5299 0.2941 0.034 Uiso 1 1 calc R . . . .
C32 C 0.8584(3) 0.51432(18) 0.31499(18) 0.0290(6) Uani 1 1 d . . . . .
H32 H 0.9145 0.4718 0.3372 0.035 Uiso 1 1 calc R . . . .
C33 C 0.7314(3) 0.48586(17) 0.32271(17) 0.0253(6) Uani 1 1 d . . . . .
C36 C 0.4262(3) 0.34191(17) 0.49052(18) 0.0251(6) Uani 1 1 d . . . . .
C23 C 0.0562(3) -0.0210(2) 1.38819(19) 0.0435(8) Uani 1 1 d . . . . .
H23A H -0.0217 -0.0582 1.3945 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.0273 0.0193 1.4223 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.1174 -0.0597 1.4141 0.065 Uiso 1 1 calc GR . . . .
C28 C -0.0295(3) 0.3569(2) 0.9998(2) 0.0462(8) Uani 1 1 d . . . . .
H28A H -0.0526 0.4185 0.9806 0.069 Uiso 1 1 calc GR . . . .
H28B H -0.0789 0.3247 1.0663 0.069 Uiso 1 1 calc GR . . . .
H28C H -0.0529 0.3265 0.9626 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.2387(3) 0.03751(17) 1.13975(18) 0.0250(6) Uani 1 1 d . . . . .
C50 C 0.1961(3) -0.02976(18) 0.75027(19) 0.0291(6) Uani 1 1 d . . . . .
C4 C 0.8300(3) 0.52220(19) 0.8132(2) 0.0331(7) Uani 1 1 d . . . . .
H4 H 0.8758 0.4786 0.8461 0.040 Uiso 1 1 calc R . . . .
C52 C 0.1033(4) -0.0376(2) 0.9078(2) 0.0536(9) Uani 1 1 d . . . . .
H52A H 0.0138 -0.0620 0.9160 0.080 Uiso 1 1 calc GR . . . .
H52B H 0.0960 0.0003 0.9449 0.080 Uiso 1 1 calc GR . . . .
H52C H 0.1548 -0.0870 0.9287 0.080 Uiso 1 1 calc GR . . . .
C42 C 0.3410(3) 0.26216(17) 0.52673(18) 0.0259(6) Uani 1 1 d . . . . .
C8 C 0.3935(3) 0.35753(17) 0.95761(17) 0.0266(6) Uani 1 1 d . . . . .
C25 C 0.5862(3) 0.2877(2) 1.09697(19) 0.0357(7) Uani 1 1 d . . . . .
H25A H 0.6670 0.2635 1.0680 0.043 Uiso 1 1 calc R . . . .
H25B H 0.5998 0.3007 1.1494 0.043 Uiso 1 1 calc R . . . .
C24 C 0.5704(3) 0.37484(19) 1.02452(19) 0.0339(7) Uani 1 1 d . . . . .
H24A H 0.5009 0.4051 1.0564 0.041 Uiso 1 1 calc R . . . .
H24B H 0.6554 0.4148 0.9970 0.041 Uiso 1 1 calc R . . . .
C13 C 0.3091(3) 0.27616(17) 1.00394(17) 0.0247(6) Uani 1 1 d . . . . .
C54 C 0.6383(3) 0.25081(18) 0.61063(19) 0.0307(6) Uani 1 1 d . . . . .
H54A H 0.7144 0.2287 0.5736 0.037 Uiso 1 1 calc R . . . .
H54B H 0.6609 0.2552 0.6642 0.037 Uiso 1 1 calc R . . . .
C21 C 0.1665(3) -0.01528(18) 1.23259(18) 0.0274(6) Uani 1 1 d . . . . .
C6 C 0.6474(3) 0.56063(18) 0.75411(18) 0.0296(6) Uani 1 1 d . . . . .
H6 H 0.5670 0.5433 0.7469 0.036 Uiso 1 1 calc R . . . .
C56 C 0.5236(3) 0.09823(19) 0.7242(2) 0.0388(7) Uani 1 1 d . . . . .
H56A H 0.4398 0.0588 0.7491 0.058 Uiso 1 1 calc GR . . . .
H56B H 0.5391 0.1128 0.7747 0.058 Uiso 1 1 calc GR . . . .
H56C H 0.5975 0.0678 0.6985 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.1465(3) -0.10724(18) 1.2577(2) 0.0306(6) Uani 1 1 d . . . . .
H20 H 0.0968 -0.1439 1.3203 0.037 Uiso 1 1 calc R . . . .
C49 C 0.1664(3) -0.12120(18) 0.7742(2) 0.0327(7) Uani 1 1 d . . . . .
H49 H 0.1229 -0.1585 0.8378 0.039 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 1.433(2) . ?
S1 O2 1.4361(19) . ?
S1 N1 1.625(2) . ?
S1 C5 1.778(3) . ?
S2 O7 1.4334(19) . ?
S2 O6 1.4331(19) . ?
S2 N2 1.627(2) . ?
S2 C33 1.778(3) . ?
O9 C43 1.444(3) . ?
O9 C51 1.380(3) . ?
O10 C50 1.371(3) . ?
O10 C52 1.420(3) . ?
O3 C26 1.459(3) . ?
O3 C14 1.407(3) . ?
O8 C43 1.405(3) . ?
O8 C55 1.457(3) . ?
O4 C14 1.442(3) . ?
O4 C22 1.382(3) . ?
O5 C23 1.423(3) . ?
O5 C21 1.371(3) . ?
N2 C53 1.477(3) . ?
N2 C36 1.447(3) . ?
N1 C8 1.443(3) . ?
N1 C24 1.482(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(4) . ?
C38 C37 1.386(4) . ?
C39 C41 1.387(4) . ?
C39 C40 1.514(4) . ?
C35 H35 0.9500 . ?
C35 C30 1.393(4) . ?
C35 C34 1.385(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.409(4) . ?
C47 C48 1.379(4) . ?
C11 C10 1.386(4) . ?
C11 C12 1.395(4) . ?
C11 C28 1.513(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.457(4) . ?
C45 C44 1.330(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(4) . ?
C18 C17 1.407(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(4) . ?
C30 C29 1.511(4) . ?
C30 C31 1.389(4) . ?
C5 C4 1.383(4) . ?
C5 C6 1.392(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.508(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.522(4) . ?
C46 C51 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.396(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.393(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.504(4) . ?
C43 C42 1.536(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.329(4) . ?
C15 C14 1.502(4) . ?
C26 H26 1.0000 . ?
C26 C25 1.514(4) . ?
C55 H55 1.0000 . ?
C55 C54 1.520(4) . ?
C55 C56 1.512(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.454(4) . ?
C2 C3 1.392(4) . ?
C2 C1 1.510(4) . ?
C2 C7 1.389(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C17 C22 1.389(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.379(4) . ?
C51 C50 1.394(4) . ?
C14 C13 1.537(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(4) . ?
C36 C42 1.399(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 C21 1.399(4) . ?
C50 C49 1.390(4) . ?
C4 H4 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C8 C13 1.406(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.523(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C21 C20 1.384(4) . ?
C6 H6 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C20 H20 0.9500 . ?
C49 H49 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 O2 120.01(12) . . ?
O1 S1 N1 107.50(12) . . ?
O1 S1 C5 105.70(12) . . ?
O2 S1 N1 106.75(11) . . ?
O2 S1 C5 108.94(12) . . ?
N1 S1 C5 107.36(12) . . ?
O7 S2 N2 106.72(11) . . ?
O7 S2 C33 107.99(12) . . ?
O6 S2 O7 120.30(12) . . ?
O6 S2 N2 106.99(11) . . ?
O6 S2 C33 105.79(12) . . ?
N2 S2 C33 108.65(12) . . ?
C51 O9 C43 118.21(19) . . ?
C50 O10 C52 117.2(2) . . ?
C14 O3 C26 116.7(2) . . ?
C43 O8 C55 117.09(19) . . ?
C22 O4 C14 118.17(19) . . ?
C21 O5 C23 117.5(2) . . ?
C53 N2 S2 118.33(17) . . ?
C36 N2 S2 121.30(17) . . ?
C36 N2 C53 119.0(2) . . ?
C8 N1 S1 122.97(17) . . ?
C8 N1 C24 117.1(2) . . ?
C24 N1 S1 117.86(18) . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.7(2) . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C41 117.8(3) . . ?
C38 C39 C40 121.6(3) . . ?
C41 C39 C40 120.6(3) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C30 121.1(3) . . ?
C39 C41 H41 118.5 . . ?
C39 C41 C42 123.1(3) . . ?
C42 C41 H41 118.5 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C48 C47 C46 119.5(3) . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C28 121.8(3) . . ?
C12 C11 C28 120.1(3) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(2) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C35 C30 C29 120.2(3) . . ?
C31 C30 C35 117.9(3) . . ?
C31 C30 C29 121.8(3) . . ?
C4 C5 S1 120.0(2) . . ?
C4 C5 C6 119.7(2) . . ?
C6 C5 S1 120.3(2) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
N2 C53 H53A 108.7 . . ?
N2 C53 H53B 108.7 . . ?
N2 C53 C54 114.1(2) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C47 C46 C45 124.0(2) . . ?
C51 C46 C47 118.7(2) . . ?
C51 C46 C45 117.4(2) . . ?
C10 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C38 C37 H37 119.6 . . ?
C38 C37 C36 120.9(2) . . ?
C36 C37 H37 119.6 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C44 H44 119.5 . . ?
C45 C44 C43 120.9(2) . . ?
C43 C44 H44 119.5 . . ?
O9 C43 C44 112.2(2) . . ?
O9 C43 C42 103.79(19) . . ?
O8 C43 O9 109.39(19) . . ?
O8 C43 C44 105.3(2) . . ?
O8 C43 C42 115.0(2) . . ?
C44 C43 C42 111.2(2) . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
O3 C26 C27 108.2(2) . . ?
O3 C26 H26 109.7 . . ?
O3 C26 C25 106.8(2) . . ?
C27 C26 H26 109.7 . . ?
C27 C26 C25 112.8(2) . . ?
C25 C26 H26 109.7 . . ?
O8 C55 H55 109.8 . . ?
O8 C55 C54 107.0(2) . . ?
O8 C55 C56 108.1(2) . . ?
C54 C55 H55 109.8 . . ?
C56 C55 H55 109.8 . . ?
C56 C55 C54 112.3(2) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C3 C2 C1 120.8(3) . . ?
C7 C2 C3 117.7(3) . . ?
C7 C2 C1 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C18 C17 C16 124.0(2) . . ?
C22 C17 C18 118.9(2) . . ?
C22 C17 C16 117.1(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 C12 H12 118.6 . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
O9 C51 C46 121.6(2) . . ?
O9 C51 C50 116.7(2) . . ?
C46 C51 C50 121.6(2) . . ?
O3 C14 O4 109.03(19) . . ?
O3 C14 C15 105.4(2) . . ?
O3 C14 C13 115.0(2) . . ?
O4 C14 C15 112.1(2) . . ?
O4 C14 C13 104.5(2) . . ?
C15 C14 C13 111.0(2) . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C34 C33 S2 120.1(2) . . ?
C32 C33 S2 120.4(2) . . ?
C32 C33 C34 119.4(2) . . ?
C37 C36 N2 117.6(2) . . ?
C37 C36 C42 119.4(2) . . ?
C42 C36 N2 123.0(2) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C28 H28A 109.5 . . ?
C11 C28 H28B 109.5 . . ?
C11 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C22 C17 121.8(2) . . ?
O4 C22 C21 116.9(2) . . ?
C17 C22 C21 121.2(2) . . ?
O10 C50 C51 115.5(2) . . ?
O10 C50 C49 125.5(2) . . ?
C49 C50 C51 119.0(2) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O10 C52 H52A 109.5 . . ?
O10 C52 H52B 109.5 . . ?
O10 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C41 C42 C43 116.9(2) . . ?
C41 C42 C36 118.0(2) . . ?
C36 C42 C43 125.1(2) . . ?
C9 C8 N1 118.5(2) . . ?
C9 C8 C13 119.3(3) . . ?
C13 C8 N1 122.1(2) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C26 C25 C24 113.3(2) . . ?
H25A C25 H25B 107.7 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
N1 C24 C25 113.8(2) . . ?
N1 C24 H24A 108.8 . . ?
N1 C24 H24B 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C12 C13 C14 117.7(2) . . ?
C12 C13 C8 118.1(2) . . ?
C8 C13 C14 124.1(2) . . ?
C53 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 C53 112.9(2) . . ?
C55 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
O5 C21 C22 115.5(2) . . ?
O5 C21 C20 125.5(2) . . ?
C20 C21 C22 118.9(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.680
####################################################################### 
# 
# 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-djf-4-32_mo
_database_code_depnum_ccdc_archive 'CCDC 1894451'
loop_
_audit_author_name
_audit_author_address
'Mr. Darshan Mhatre'
;IIT Bombay
India
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_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         'C33 H31 N O4 S'
_chemical_formula_sum            'C33 H31 N O4 S'
_chemical_formula_weight         537.65
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2545(7)
_cell_length_b                   9.0908(5)
_cell_length_c                   32.563(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.115(7)
_cell_angle_gamma                90
_cell_volume                     2724.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.1190
_cell_measurement_theta_min      2.3170
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64544
_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    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13976
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  70.00   0.50    8.00    --  -20.00   0.00  36.00  328
  2  ω   -110.00   3.00   0.50    8.00    --  -20.00 -72.00  36.00  226
;
_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      -0.0328254000
_diffrn_orient_matrix_UB_12      0.0693787000
_diffrn_orient_matrix_UB_13      -0.0045615000
_diffrn_orient_matrix_UB_21      0.0032342000
_diffrn_orient_matrix_UB_22      0.0156700000
_diffrn_orient_matrix_UB_23      0.0214372000
_diffrn_orient_matrix_UB_31      0.0696273000
_diffrn_orient_matrix_UB_32      0.0320018000
_diffrn_orient_matrix_UB_33      -0.0005753000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3241
_reflns_number_total             4633
_reflns_odcompleteness_completeness 82.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.08
_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         0.400
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+1.2446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1715
_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:
 C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C27(H27), C3(H3), C9(H9), C8(H8), C6(H6), C32(H32), C7(H7), C21(H21),
 C11(H11), C29(H29), C20(H20), C31(H31), C10(H10), C23(H23), C24(H24), C30(H30)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C)
;
_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 0.12538(10) 0.41069(9) 0.73985(3) 0.0277(3) Uani 1 1 d . . . . .
O3 O 0.1006(3) 0.4539(2) 0.57097(8) 0.0313(6) Uani 1 1 d . . . . .
O4 O 0.1288(3) 0.2546(2) 0.61442(7) 0.0279(6) Uani 1 1 d . . . . .
O1 O 0.1794(3) 0.5562(2) 0.73337(8) 0.0324(6) Uani 1 1 d . . . . .
O2 O -0.0277(3) 0.3828(3) 0.73509(8) 0.0340(7) Uani 1 1 d . . . . .
N5 N 0.1954(3) 0.3037(3) 0.70676(9) 0.0256(7) Uani 1 1 d . . . . .
C4 C 0.3245(4) 0.4143(4) 0.80824(11) 0.0276(8) Uani 1 1 d . . . . .
H4 H 0.375919 0.484189 0.793700 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1933(4) 0.3563(4) 0.79032(11) 0.0267(8) Uani 1 1 d . . . . .
C27 C 0.2487(4) 0.6238(4) 0.63372(11) 0.0287(9) Uani 1 1 d . . . . .
H27 H 0.294784 0.683052 0.655306 0.034 Uiso 1 1 calc R . . . .
C3 C 0.3793(4) 0.3689(4) 0.84760(11) 0.0317(9) Uani 1 1 d . . . . .
H3 H 0.469300 0.407523 0.859724 0.038 Uiso 1 1 calc R . . . .
C9 C 0.5992(4) 0.3026(4) 0.72525(12) 0.0355(10) Uani 1 1 d . . . . .
H9 H 0.673262 0.263872 0.744715 0.043 Uiso 1 1 calc R . . . .
C8 C 0.4553(4) 0.2694(4) 0.72838(12) 0.0312(9) Uani 1 1 d . . . . .
H8 H 0.430917 0.205981 0.749778 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1309(4) 0.1558(4) 0.69764(12) 0.0319(9) Uani 1 1 d . . . . .
H14A H 0.106897 0.110118 0.723670 0.038 Uiso 1 1 calc R . . . .
H14B H 0.203175 0.092363 0.685924 0.038 Uiso 1 1 calc R . . . .
C16 C -0.0015(4) 0.2821(4) 0.63427(11) 0.0281(9) Uani 1 1 d . . . . .
H16 H 0.005853 0.381068 0.647744 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2698(4) 0.4773(4) 0.63530(11) 0.0247(8) Uani 1 1 d . . . . .
C6 C 0.1172(4) 0.2545(4) 0.81153(11) 0.0290(9) Uani 1 1 d . . . . .
H6 H 0.028345 0.214097 0.799175 0.035 Uiso 1 1 calc R . . . .
C32 C -0.0057(4) 0.6631(4) 0.53779(12) 0.0345(9) Uani 1 1 d . . . . .
H32 H -0.056507 0.600180 0.517897 0.041 Uiso 1 1 calc R . . . .
C22 C 0.5453(4) 0.2004(4) 0.53281(11) 0.0282(9) Uani 1 1 d . . . . .
C12 C 0.3803(4) 0.4138(3) 0.66769(11) 0.0241(8) Uani 1 1 d . . . . .
C2 C 0.3046(4) 0.2675(4) 0.86961(11) 0.0314(9) Uani 1 1 d . . . . .
C7 C 0.1730(4) 0.2131(4) 0.85101(12) 0.0339(10) Uani 1 1 d . . . . .
H7 H 0.119918 0.145555 0.865828 0.041 Uiso 1 1 calc R . . . .
C21 C 0.4659(4) 0.3233(4) 0.51911(12) 0.0344(10) Uani 1 1 d . . . . .
H21 H 0.486723 0.369804 0.494284 0.041 Uiso 1 1 calc R . . . .
C11 C 0.5253(4) 0.4452(4) 0.66486(12) 0.0331(9) Uani 1 1 d . . . . .
H11 H 0.550347 0.504371 0.642641 0.040 Uiso 1 1 calc R . . . .
C18 C 0.2037(4) 0.3776(4) 0.60046(11) 0.0264(8) Uani 1 1 d . . . . .
C29 C 0.1394(4) 0.8472(4) 0.59687(12) 0.0352(10) Uani 1 1 d . . . . .
H29 H 0.188341 0.910486 0.617002 0.042 Uiso 1 1 calc R . . . .
C15 C -0.0070(4) 0.1646(4) 0.66710(11) 0.0311(9) Uani 1 1 d . . . . .
H15A H -0.023152 0.067955 0.653363 0.037 Uiso 1 1 calc R . . . .
H15B H -0.091088 0.184312 0.682700 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3217(4) 0.3138(3) 0.57652(11) 0.0247(8) Uani 1 1 d . . . . .
C13 C 0.3457(4) 0.3274(3) 0.70070(11) 0.0258(8) Uani 1 1 d . . . . .
C20 C 0.3570(4) 0.3805(4) 0.54054(11) 0.0322(9) Uani 1 1 d . . . . .
H20 H 0.306001 0.466170 0.530509 0.039 Uiso 1 1 calc R . . . .
C28 C 0.1588(4) 0.6941(4) 0.60055(11) 0.0297(9) Uani 1 1 d . . . . .
C33 C 0.0861(4) 0.6056(4) 0.57004(11) 0.0289(9) Uani 1 1 d . . . . .
C31 C -0.0223(5) 0.8155(4) 0.53506(13) 0.0443(11) Uani 1 1 d . . . . .
H31 H -0.084053 0.856760 0.512836 0.053 Uiso 1 1 calc R . . . .
C10 C 0.6352(4) 0.3928(4) 0.69350(12) 0.0362(10) Uani 1 1 d . . . . .
H10 H 0.733649 0.418366 0.691378 0.043 Uiso 1 1 calc R . . . .
C1 C 0.3635(5) 0.2221(4) 0.91261(12) 0.0438(11) Uani 1 1 d . . . . .
H1A H 0.469973 0.222004 0.914935 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.328653 0.123104 0.918283 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.330275 0.291533 0.932618 0.066 Uiso 1 1 calc GR . . . .
C17 C -0.1371(4) 0.2767(5) 0.60365(13) 0.0424(11) Uani 1 1 d . . . . .
H17A H -0.132029 0.353848 0.582839 0.064 Uiso 1 1 calc GR . . . .
H17B H -0.223088 0.292394 0.618277 0.064 Uiso 1 1 calc GR . . . .
H17C H -0.143868 0.180345 0.590087 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.5123(4) 0.1355(4) 0.56938(12) 0.0349(10) Uani 1 1 d . . . . .
H23 H 0.566141 0.052189 0.579901 0.042 Uiso 1 1 calc R . . . .
C24 C 0.4021(4) 0.1905(4) 0.59070(12) 0.0324(9) Uani 1 1 d . . . . .
H24 H 0.380839 0.143421 0.615409 0.039 Uiso 1 1 calc R . . . .
C25 C 0.6631(4) 0.1390(4) 0.50901(12) 0.0402(10) Uani 1 1 d . . . . .
H25A H 0.621184 0.110868 0.481214 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.706484 0.052309 0.523382 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.738222 0.213859 0.507000 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.0498(5) 0.9071(4) 0.56427(13) 0.0425(11) Uani 1 1 d . . . . .
H30 H 0.038123 1.010735 0.562025 0.051 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 1.437(2) . ?
S1 O2 1.432(3) . ?
S1 N5 1.636(3) . ?
S1 C5 1.766(4) . ?
O3 C18 1.455(4) . ?
O3 C33 1.386(4) . ?
O4 C16 1.449(4) . ?
O4 C18 1.416(4) . ?
N5 C14 1.488(4) . ?
N5 C13 1.442(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(5) . ?
C4 C3 1.390(5) . ?
C5 C6 1.390(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.346(4) . ?
C27 C28 1.441(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.395(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.380(5) . ?
C9 C10 1.388(5) . ?
C8 H8 0.9500 . ?
C8 C13 1.387(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.534(5) . ?
C16 H16 1.0000 . ?
C16 C15 1.516(5) . ?
C16 C17 1.518(5) . ?
C26 C12 1.504(5) . ?
C26 C18 1.528(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(5) . ?
C32 C31 1.396(5) . ?
C22 C21 1.384(5) . ?
C22 C23 1.392(5) . ?
C22 C25 1.511(5) . ?
C12 C11 1.385(5) . ?
C12 C13 1.395(5) . ?
C2 C7 1.392(5) . ?
C2 C1 1.505(5) . ?
C7 H7 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(5) . ?
C18 C19 1.523(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.408(5) . ?
C29 C30 1.387(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C19 C20 1.389(5) . ?
C19 C24 1.396(5) . ?
C20 H20 0.9500 . ?
C28 C33 1.394(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.382(6) . ?
C10 H10 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 H30 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 N5 106.38(15) . . ?
O1 S1 C5 107.42(16) . . ?
O2 S1 O1 120.20(15) . . ?
O2 S1 N5 106.28(15) . . ?
O2 S1 C5 107.51(16) . . ?
N5 S1 C5 108.65(15) . . ?
C33 O3 C18 122.9(3) . . ?
C18 O4 C16 117.8(2) . . ?
C14 N5 S1 119.3(2) . . ?
C13 N5 S1 117.2(2) . . ?
C13 N5 C14 118.7(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C4 C5 S1 119.4(3) . . ?
C6 C5 S1 120.0(3) . . ?
C6 C5 C4 120.6(3) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.5(3) . . ?
C28 C27 H27 118.8 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C13 120.9(4) . . ?
C13 C8 H8 119.5 . . ?
N5 C14 H14A 109.3 . . ?
N5 C14 H14B 109.3 . . ?
N5 C14 C15 111.7(3) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
O4 C16 H16 109.3 . . ?
O4 C16 C15 106.5(3) . . ?
O4 C16 C17 111.8(3) . . ?
C15 C16 H16 109.3 . . ?
C15 C16 C17 110.6(3) . . ?
C17 C16 H16 109.3 . . ?
C27 C26 C12 119.5(3) . . ?
C27 C26 C18 120.9(3) . . ?
C12 C26 C18 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C33 C32 H32 120.7 . . ?
C33 C32 C31 118.6(4) . . ?
C31 C32 H32 120.7 . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 C25 121.3(3) . . ?
C23 C22 C25 121.2(3) . . ?
C11 C12 C26 117.7(3) . . ?
C11 C12 C13 118.1(3) . . ?
C13 C12 C26 124.2(3) . . ?
C3 C2 C1 120.6(4) . . ?
C7 C2 C3 118.0(4) . . ?
C7 C2 C1 121.4(3) . . ?
C6 C7 C2 122.0(3) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C22 C21 H21 119.0 . . ?
C22 C21 C20 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C12 C11 H11 119.0 . . ?
C12 C11 C10 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
O3 C18 C26 112.9(3) . . ?
O3 C18 C19 107.4(3) . . ?
O4 C18 O3 106.2(3) . . ?
O4 C18 C26 113.6(3) . . ?
O4 C18 C19 105.4(3) . . ?
C19 C18 C26 110.7(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C28 120.9(4) . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 C14 113.9(3) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 C24 117.7(3) . . ?
C24 C19 C18 121.5(3) . . ?
C8 C13 N5 120.2(3) . . ?
C8 C13 C12 120.2(3) . . ?
C12 C13 N5 119.6(3) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C29 C28 C27 124.1(3) . . ?
C33 C28 C27 118.3(3) . . ?
C33 C28 C29 117.5(3) . . ?
O3 C33 C28 121.3(3) . . ?
C32 C33 O3 116.3(3) . . ?
C32 C33 C28 122.3(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
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 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
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 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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-sn-10-1491_mo
_database_code_depnum_ccdc_archive 'CCDC 1885266'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian institute of technology-bombay
India
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2018-12-07
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 N O4 S'
_chemical_formula_sum            'C32 H29 N O4 S'
_chemical_formula_weight         523.62
_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      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                   9.2331(7)
_cell_length_b                   9.4073(7)
_cell_length_c                   15.2033(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.611(7)
_cell_angle_gamma                90
_cell_volume                     1320.01(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4462
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7810
_cell_measurement_theta_min      2.2650
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60194
_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    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8170
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -81.00  19.00   0.50    8.00    --  -20.00 -72.00-180.00  200
  2  ω    -58.00  60.00   0.50    8.00    --  -20.00  72.00 108.00  236
  3  ω   -102.00 -21.00   0.50    8.00    --  -20.00 -72.00 -36.00  162
  4  ω    -20.00   5.50   0.50    8.00    --  -20.00   0.00 -36.00   51
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015291000
_diffrn_orient_matrix_UB_12      -0.0749101000
_diffrn_orient_matrix_UB_13      0.0053187000
_diffrn_orient_matrix_UB_21      -0.0213082000
_diffrn_orient_matrix_UB_22      -0.0078498000
_diffrn_orient_matrix_UB_23      -0.0449377000
_diffrn_orient_matrix_UB_31      0.0737733000
_diffrn_orient_matrix_UB_32      -0.0037147000
_diffrn_orient_matrix_UB_33      -0.0115557000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                3777
_reflns_number_total             4523
_reflns_odcompleteness_completeness 91.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.02
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.453
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Flack x determined using 1273 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.097
_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)+(0.0885P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1724
_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:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C4(H4), C17(H17), C24(H24), C3(H3), C20(H20), C19(H19), C16(H16),
 C7(H7), C6(H6), C32(H32), C18(H18), C23(H23), C28(H28), C26(H26), C29(H29),
 C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), 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
S01 S -0.87362(15) -0.61708(16) -0.51342(9) 0.0225(4) Uani 1 1 d . . . . .
O1 O -0.8243(5) -0.4742(4) -0.5284(3) 0.0291(11) Uani 1 1 d . . . . .
O3 O -0.8327(4) -0.7622(4) -0.7807(3) 0.0228(10) Uani 1 1 d . . . . .
O4 O -0.8513(4) -0.5651(4) -0.8695(3) 0.0255(10) Uani 1 1 d . . . . .
O2 O -1.0253(4) -0.6498(5) -0.5210(3) 0.0283(11) Uani 1 1 d . . . . .
N1 N -0.7927(5) -0.7187(5) -0.5834(3) 0.0210(12) Uani 1 1 d . . . . .
C25 C -0.9146(8) -0.1283(8) -0.8728(4) 0.0367(17) Uani 1 1 d . . . . .
H25 H -0.9252 -0.0280 -0.8764 0.044 Uiso 1 1 calc R . . . .
C5 C -0.8125(7) -0.6662(7) -0.4069(4) 0.0238(14) Uani 1 1 d . . . . .
C10 C -0.9708(6) -0.7385(7) -0.7373(4) 0.0233(14) Uani 1 1 d . . . . .
H10 H -0.9689 -0.6433 -0.7080 0.028 Uiso 1 1 calc R . . . .
C4 C -0.8825(7) -0.7752(7) -0.3626(4) 0.0277(15) Uani 1 1 d . . . . .
H4 H -0.9645 -0.8213 -0.3886 0.033 Uiso 1 1 calc R . . . .
C14 C -0.5967(6) -0.6107(7) -0.6660(4) 0.0192(12) Uani 1 1 d . . . . .
C17 C -0.3911(7) -0.7219(7) -0.5462(4) 0.0306(16) Uani 1 1 d . . . . .
H17 H -0.3213 -0.7612 -0.5061 0.037 Uiso 1 1 calc R . . . .
C21 C -0.8078(7) -0.3367(7) -0.8017(4) 0.0228(14) Uani 1 1 d . . . . .
C24 C -0.9833(8) -0.2164(7) -0.9346(4) 0.0336(17) Uani 1 1 d . . . . .
H24 H -1.0454 -0.1759 -0.9787 0.040 Uiso 1 1 calc R . . . .
C3 C -0.8298(7) -0.8150(8) -0.2795(4) 0.0310(16) Uani 1 1 d . . . . .
H3 H -0.8767 -0.8892 -0.2488 0.037 Uiso 1 1 calc R . . . .
C20 C -0.7224(7) -0.4063(7) -0.7335(4) 0.0246(14) Uani 1 1 d . . . . .
H20 H -0.6798 -0.3501 -0.6877 0.030 Uiso 1 1 calc R . . . .
C9 C -0.9827(7) -0.8534(7) -0.6681(4) 0.0251(14) Uani 1 1 d . . . . .
H9A H -0.9945 -0.9463 -0.6980 0.030 Uiso 1 1 calc R . . . .
H9B H -1.0711 -0.8361 -0.6343 0.030 Uiso 1 1 calc R . . . .
C19 C -0.4483(6) -0.5803(7) -0.6728(4) 0.0255(15) Uani 1 1 d . . . . .
H19 H -0.4168 -0.5223 -0.7197 0.031 Uiso 1 1 calc R . . . .
C13 C -0.7005(6) -0.5472(7) -0.7320(4) 0.0184(13) Uani 1 1 d . . . . .
C16 C -0.5387(7) -0.7538(7) -0.5379(4) 0.0279(15) Uani 1 1 d . . . . .
H16 H -0.5689 -0.8157 -0.4926 0.033 Uiso 1 1 calc R . . . .
C7 C -0.6416(7) -0.6423(8) -0.2865(4) 0.0305(16) Uani 1 1 d . . . . .
H7 H -0.5579 -0.5981 -0.2610 0.037 Uiso 1 1 calc R . . . .
C6 C -0.6918(6) -0.5986(7) -0.3686(4) 0.0264(15) Uani 1 1 d . . . . .
H6 H -0.6449 -0.5237 -0.3986 0.032 Uiso 1 1 calc R . . . .
C22 C -0.8738(7) -0.4210(7) -0.8664(4) 0.0218(14) Uani 1 1 d . . . . .
C2 C -0.7097(7) -0.7483(8) -0.2405(4) 0.0314(16) Uani 1 1 d . . . . .
C32 C -0.5608(7) -0.6031(8) -0.9176(4) 0.0307(15) Uani 1 1 d . . . . .
H32 H -0.5999 -0.5108 -0.9270 0.037 Uiso 1 1 calc R . . . .
C18 C -0.3481(7) -0.6334(8) -0.6127(4) 0.0305(15) Uani 1 1 d . . . . .
H18 H -0.2487 -0.6089 -0.6171 0.037 Uiso 1 1 calc R . . . .
C27 C -0.6276(6) -0.6955(7) -0.8596(4) 0.0214(13) Uani 1 1 d . . . . .
C11 C -1.0975(6) -0.7446(8) -0.8032(4) 0.0325(16) Uani 1 1 d . . . . .
H11A H -1.0886 -0.6677 -0.8462 0.049 Uiso 1 1 calc GR . . . .
H11B H -1.1885 -0.7338 -0.7722 0.049 Uiso 1 1 calc GR . . . .
H11C H -1.0972 -0.8364 -0.8338 0.049 Uiso 1 1 calc GR . . . .
C12 C -0.7562(6) -0.6414(6) -0.8080(4) 0.0212(13) Uani 1 1 d . . . . .
C15 C -0.6406(6) -0.6946(6) -0.5962(4) 0.0208(13) Uani 1 1 d . . . . .
C23 C -0.9625(7) -0.3616(7) -0.9327(4) 0.0278(15) Uani 1 1 d . . . . .
H23 H -1.0080 -0.4206 -0.9760 0.033 Uiso 1 1 calc R . . . .
C8 C -0.8528(7) -0.8621(7) -0.6039(4) 0.0253(14) Uani 1 1 d . . . . .
H8A H -0.8828 -0.9082 -0.5488 0.030 Uiso 1 1 calc R . . . .
H8B H -0.7765 -0.9216 -0.6299 0.030 Uiso 1 1 calc R . . . .
C28 C -0.5672(7) -0.8287(7) -0.8457(5) 0.0313(16) Uani 1 1 d . . . . .
H28 H -0.6101 -0.8926 -0.8057 0.038 Uiso 1 1 calc R . . . .
C26 C -0.8304(8) -0.1893(7) -0.8059(5) 0.0325(16) Uani 1 1 d . . . . .
H26 H -0.7870 -0.1300 -0.7620 0.039 Uiso 1 1 calc R . . . .
C29 C -0.4453(8) -0.8690(8) -0.8897(5) 0.0372(17) Uani 1 1 d . . . . .
H29 H -0.4054 -0.9610 -0.8801 0.045 Uiso 1 1 calc R . . . .
C1 C -0.6544(8) -0.7930(9) -0.1507(4) 0.0401(18) Uani 1 1 d . . . . .
H1A H -0.6898 -0.7267 -0.1065 0.060 Uiso 1 1 calc GR . . . .
H1B H -0.5482 -0.7923 -0.1492 0.060 Uiso 1 1 calc GR . . . .
H1C H -0.6891 -0.8890 -0.1379 0.060 Uiso 1 1 calc GR . . . .
C30 C -0.3809(7) -0.7773(8) -0.9472(4) 0.0339(17) Uani 1 1 d . . . . .
H30 H -0.2966 -0.8057 -0.9771 0.041 Uiso 1 1 calc R . . . .
C31 C -0.4397(7) -0.6432(8) -0.9615(4) 0.0359(17) Uani 1 1 d . . . . .
H31 H -0.3962 -0.5795 -1.0015 0.043 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
S01 O1 1.440(4) . ?
S01 O2 1.436(4) . ?
S01 N1 1.627(5) . ?
S01 C5 1.762(6) . ?
O3 C10 1.469(7) . ?
O3 C12 1.407(7) . ?
O4 C22 1.372(7) . ?
O4 C12 1.454(7) . ?
N1 C15 1.442(7) . ?
N1 C8 1.488(8) . ?
C25 C24 1.392(10) . ?
C25 C26 1.386(10) . ?
C5 C4 1.395(9) . ?
C5 C6 1.396(9) . ?
C10 C9 1.514(9) . ?
C10 C11 1.520(8) . ?
C4 C3 1.392(9) . ?
C14 C19 1.406(8) . ?
C14 C13 1.493(8) . ?
C14 C15 1.392(8) . ?
C17 C16 1.404(9) . ?
C17 C18 1.377(9) . ?
C21 C20 1.443(9) . ?
C21 C22 1.390(9) . ?
C21 C26 1.403(9) . ?
C24 C23 1.380(9) . ?
C3 C2 1.392(9) . ?
C20 C13 1.341(8) . ?
C9 C8 1.527(9) . ?
C19 C18 1.376(9) . ?
C13 C12 1.533(8) . ?
C16 C15 1.390(9) . ?
C7 C6 1.382(9) . ?
C7 C2 1.380(10) . ?
C22 C23 1.398(9) . ?
C2 C1 1.504(9) . ?
C32 C27 1.395(9) . ?
C32 C31 1.370(9) . ?
C27 C12 1.529(8) . ?
C27 C28 1.385(9) . ?
C28 C29 1.378(9) . ?
C29 C30 1.376(10) . ?
C30 C31 1.389(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S01 N1 107.0(3) . . ?
O1 S01 C5 107.2(3) . . ?
O2 S01 O1 120.0(3) . . ?
O2 S01 N1 106.6(3) . . ?
O2 S01 C5 107.7(3) . . ?
N1 S01 C5 107.8(3) . . ?
C12 O3 C10 117.3(4) . . ?
C22 O4 C12 123.7(5) . . ?
C15 N1 S01 117.6(4) . . ?
C15 N1 C8 118.2(5) . . ?
C8 N1 S01 119.6(4) . . ?
C26 C25 C24 118.9(7) . . ?
C4 C5 S01 119.7(5) . . ?
C4 C5 C6 120.5(6) . . ?
C6 C5 S01 119.7(5) . . ?
O3 C10 C9 106.5(5) . . ?
O3 C10 C11 111.1(5) . . ?
C9 C10 C11 111.2(5) . . ?
C3 C4 C5 118.8(6) . . ?
C19 C14 C13 118.5(5) . . ?
C15 C14 C19 118.4(5) . . ?
C15 C14 C13 123.0(5) . . ?
C18 C17 C16 119.7(6) . . ?
C22 C21 C20 118.0(6) . . ?
C22 C21 C26 118.0(6) . . ?
C26 C21 C20 124.0(6) . . ?
C23 C24 C25 121.0(6) . . ?
C2 C3 C4 121.2(6) . . ?
C13 C20 C21 122.7(6) . . ?
C10 C9 C8 114.3(5) . . ?
C18 C19 C14 121.1(6) . . ?
C14 C13 C12 118.1(5) . . ?
C20 C13 C14 120.0(6) . . ?
C20 C13 C12 120.8(5) . . ?
C15 C16 C17 119.9(6) . . ?
C2 C7 C6 121.8(6) . . ?
C7 C6 C5 119.0(6) . . ?
O4 C22 C21 121.6(6) . . ?
O4 C22 C23 117.1(6) . . ?
C21 C22 C23 121.2(6) . . ?
C3 C2 C1 120.4(6) . . ?
C7 C2 C3 118.7(6) . . ?
C7 C2 C1 120.9(6) . . ?
C31 C32 C27 121.2(7) . . ?
C19 C18 C17 120.3(6) . . ?
C32 C27 C12 118.7(5) . . ?
C28 C27 C32 118.5(6) . . ?
C28 C27 C12 122.6(6) . . ?
O3 C12 O4 106.8(4) . . ?
O3 C12 C13 113.9(5) . . ?
O3 C12 C27 106.6(5) . . ?
O4 C12 C13 112.5(5) . . ?
O4 C12 C27 107.4(5) . . ?
C27 C12 C13 109.3(5) . . ?
C14 C15 N1 119.8(5) . . ?
C16 C15 N1 119.7(6) . . ?
C16 C15 C14 120.5(6) . . ?
C24 C23 C22 119.3(6) . . ?
N1 C8 C9 111.5(5) . . ?
C29 C28 C27 120.4(6) . . ?
C25 C26 C21 121.5(7) . . ?
C30 C29 C28 120.6(7) . . ?
C29 C30 C31 119.7(6) . . ?
C32 C31 C30 119.6(7) . . ?

_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 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.566
####################################################################### 
# 
# 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-sn-10-1569_mo
_database_code_depnum_ccdc_archive 'CCDC 1894452'
loop_
_audit_author_name
_audit_author_address
'Mr. Darshan Mhatre'
;IIT Bombay
India
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_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         'C33 H31 N O5 S'
_chemical_formula_sum            'C33 H31 N O5 S'
_chemical_formula_weight         553.65
_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      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                   9.1034(2)
_cell_length_b                   9.5264(3)
_cell_length_c                   15.9591(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.547(2)
_cell_angle_gamma                90
_cell_volume                     1383.51(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13162
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1260
_cell_measurement_theta_min      2.2860
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90771
_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    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14363
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.986
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         2.490
_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   -110.00  16.00   0.50    8.00    --  -20.00   0.00-108.00  252
  2  ω    -74.50  17.00   0.50    8.00    --  -20.00 -72.00-180.00  183
  3  ω    -18.00  12.50   0.50    8.00    --  -20.00 -72.00  36.00   61
  4  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-180.00  360
  5  ω    -49.50   7.00   0.50    8.00    --  -20.00  72.00-180.00  113
  6  ω    -41.00 -10.50   0.50    8.00    --  -20.00 -72.00-108.00   61
  7  ω    -49.00 -19.00   0.50    8.00    --  -20.00 -72.00 108.00   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      -0.0168218000
_diffrn_orient_matrix_UB_12      -0.0719254000
_diffrn_orient_matrix_UB_13      0.0060661000
_diffrn_orient_matrix_UB_21      -0.0053311000
_diffrn_orient_matrix_UB_22      -0.0097284000
_diffrn_orient_matrix_UB_23      -0.0440303000
_diffrn_orient_matrix_UB_31      0.0759420000
_diffrn_orient_matrix_UB_32      -0.0166183000
_diffrn_orient_matrix_UB_33      -0.0004814000
_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         0.868
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4615
_reflns_number_total             4843
_reflns_odcompleteness_completeness 92.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.04
_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         0.230
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2000 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0933
_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:
 C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C11(H11), C7(H7), C12(H12), C6(H6), C9(H9), C4(H4),
 C3(H3), C17(H17), C31(H31), C30(H30), C33(H33), C19(H19), C29(H29), C32(H32),
 C18(H18)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), 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 0.87641(6) 0.63297(7) 0.50960(4) 0.02066(18) Uani 1 1 d . . . . .
O3 O 0.84096(18) 0.7637(2) 0.76929(11) 0.0195(4) Uani 1 1 d . . . . .
O4 O 0.8569(2) 0.5613(2) 0.84761(12) 0.0263(5) Uani 1 1 d . . . . .
O1 O 1.02925(18) 0.6685(2) 0.51350(12) 0.0281(5) Uani 1 1 d . . . . .
O2 O 0.8307(2) 0.4917(2) 0.52479(12) 0.0268(4) Uani 1 1 d . . . . .
O5 O 1.0292(2) 0.4361(3) 0.95890(13) 0.0369(5) Uani 1 1 d . . . . .
N1 N 0.7974(2) 0.7325(2) 0.57869(13) 0.0194(5) Uani 1 1 d . . . . .
C5 C 0.8064(3) 0.6811(3) 0.40942(16) 0.0218(6) Uani 1 1 d . . . . .
C10 C 0.3918(3) 0.7413(3) 0.54133(17) 0.0276(7) Uani 1 1 d . . . . .
H10 H 0.322155 0.780908 0.502722 0.033 Uiso 1 1 calc R . . . .
C27 C 0.8614(3) 0.8707(3) 0.60175(17) 0.0231(6) Uani 1 1 d . . . . .
H27A H 0.785175 0.929096 0.627840 0.028 Uiso 1 1 calc R . . . .
H27B H 0.892703 0.919157 0.550341 0.028 Uiso 1 1 calc R . . . .
C14 C 0.7007(3) 0.5591(3) 0.71786(15) 0.0193(6) Uani 1 1 d . . . . .
C15 C 0.7224(3) 0.4210(3) 0.71227(17) 0.0228(6) Uani 1 1 d . . . . .
H15 H 0.678959 0.371517 0.666250 0.027 Uiso 1 1 calc R . . . .
C11 C 0.3461(3) 0.6539(4) 0.60451(17) 0.0288(7) Uani 1 1 d . . . . .
H11 H 0.245098 0.630134 0.608045 0.035 Uiso 1 1 calc R . . . .
C7 C 0.6278(3) 0.6505(4) 0.29842(18) 0.0320(7) Uani 1 1 d . . . . .
H7 H 0.544245 0.602839 0.275544 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4469(3) 0.6008(3) 0.66270(18) 0.0262(7) Uani 1 1 d . . . . .
H12 H 0.413323 0.544683 0.707496 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5970(3) 0.6281(3) 0.65695(15) 0.0200(5) Uani 1 1 d . . . . .
C25 C 0.9934(3) 0.8567(3) 0.66269(17) 0.0240(6) Uani 1 1 d . . . . .
H25A H 1.082362 0.838887 0.630015 0.029 Uiso 1 1 calc R . . . .
H25B H 1.007696 0.947113 0.692393 0.029 Uiso 1 1 calc R . . . .
C21 C 0.8749(3) 0.4189(3) 0.83867(17) 0.0238(6) Uani 1 1 d . . . . .
C16 C 0.8099(3) 0.3437(3) 0.77389(17) 0.0252(6) Uani 1 1 d . . . . .
C22 C 0.7615(3) 0.6436(3) 0.79295(15) 0.0191(5) Uani 1 1 d . . . . .
C2 C 0.6878(3) 0.7598(4) 0.25406(17) 0.0317(7) Uani 1 1 d . . . . .
C6 C 0.6862(3) 0.6085(3) 0.37540(18) 0.0269(7) Uani 1 1 d . . . . .
H6 H 0.644945 0.531618 0.404483 0.032 Uiso 1 1 calc R . . . .
C24 C 0.9790(3) 0.7409(3) 0.72727(16) 0.0221(6) Uani 1 1 d . . . . .
H24 H 0.976105 0.647836 0.698311 0.027 Uiso 1 1 calc R . . . .
C9 C 0.5409(3) 0.7711(3) 0.53465(17) 0.0261(6) Uani 1 1 d . . . . .
H9 H 0.573079 0.832339 0.491890 0.031 Uiso 1 1 calc R . . . .
C20 C 0.9647(3) 0.3510(4) 0.89957(17) 0.0306(7) Uani 1 1 d . . . . .
C23 C 1.1298(4) 0.3693(5) 1.0170(2) 0.0445(9) Uani 1 1 d . . . . .
H23A H 1.206604 0.321328 0.986069 0.067 Uiso 1 1 calc GR . . . .
H23B H 1.076723 0.300838 1.050560 0.067 Uiso 1 1 calc GR . . . .
H23C H 1.174742 0.440275 1.054019 0.067 Uiso 1 1 calc GR . . . .
C4 C 0.8697(3) 0.7916(3) 0.36679(17) 0.0278(7) Uani 1 1 d . . . . .
H4 H 0.952343 0.840018 0.390110 0.033 Uiso 1 1 calc R . . . .
C26 C 1.1072(3) 0.7437(4) 0.79056(18) 0.0300(7) Uani 1 1 d . . . . .
H26A H 1.108007 0.833663 0.820405 0.045 Uiso 1 1 calc GR . . . .
H26B H 1.199620 0.732419 0.761201 0.045 Uiso 1 1 calc GR . . . .
H26C H 1.096461 0.666977 0.830812 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.8092(3) 0.8300(4) 0.28897(18) 0.0325(7) Uani 1 1 d . . . . .
H3 H 0.851552 0.905514 0.259115 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6422(3) 0.7116(3) 0.59018(16) 0.0194(6) Uani 1 1 d . . . . .
C28 C 0.6350(3) 0.6971(3) 0.84571(16) 0.0212(6) Uani 1 1 d . . . . .
C17 C 0.8306(4) 0.1984(4) 0.76895(19) 0.0349(7) Uani 1 1 d . . . . .
H17 H 0.787154 0.146391 0.723911 0.042 Uiso 1 1 calc R . . . .
C31 C 0.3993(3) 0.7861(4) 0.93947(18) 0.0363(8) Uani 1 1 d . . . . .
H31 H 0.318707 0.816430 0.971427 0.044 Uiso 1 1 calc R . . . .
C30 C 0.4529(3) 0.8702(4) 0.8775(2) 0.0348(7) Uani 1 1 d . . . . .
H30 H 0.409076 0.959192 0.866826 0.042 Uiso 1 1 calc R . . . .
C33 C 0.5804(3) 0.6122(4) 0.90844(17) 0.0294(7) Uani 1 1 d . . . . .
H33 H 0.623791 0.523098 0.919213 0.035 Uiso 1 1 calc R . . . .
C1 C 0.6225(4) 0.8031(5) 0.1698(2) 0.0448(9) Uani 1 1 d . . . . .
H1A H 0.647424 0.733050 0.127558 0.067 Uiso 1 1 calc GR . . . .
H1B H 0.662344 0.894606 0.153920 0.067 Uiso 1 1 calc GR . . . .
H1C H 0.515432 0.809771 0.173415 0.067 Uiso 1 1 calc GR . . . .
C19 C 0.9803(4) 0.2064(4) 0.8943(2) 0.0408(8) Uani 1 1 d . . . . .
H19 H 1.037493 0.158458 0.935960 0.049 Uiso 1 1 calc R . . . .
C29 C 0.5703(3) 0.8269(3) 0.83026(18) 0.0266(6) Uani 1 1 d . . . . .
H29 H 0.606364 0.885902 0.787442 0.032 Uiso 1 1 calc R . . . .
C32 C 0.4639(3) 0.6560(4) 0.95514(17) 0.0368(8) Uani 1 1 d . . . . .
H32 H 0.427558 0.597348 0.998052 0.044 Uiso 1 1 calc R . . . .
C18 C 0.9146(4) 0.1312(4) 0.8301(2) 0.0446(8) Uani 1 1 d . . . . .
H18 H 0.927099 0.032274 0.827725 0.054 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 1.4317(19) . ?
S1 O2 1.431(2) . ?
S1 N1 1.636(2) . ?
S1 C5 1.766(3) . ?
O3 C22 1.410(3) . ?
O3 C24 1.456(3) . ?
O4 C21 1.374(4) . ?
O4 C22 1.446(3) . ?
O5 C20 1.367(4) . ?
O5 C23 1.434(4) . ?
N1 C27 1.482(4) . ?
N1 C8 1.444(3) . ?
C5 C6 1.393(4) . ?
C5 C4 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C10 C9 1.394(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C25 1.531(4) . ?
C14 C15 1.334(4) . ?
C14 C13 1.489(4) . ?
C14 C22 1.534(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.450(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C2 1.381(5) . ?
C7 C6 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 C8 1.400(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.518(4) . ?
C21 C16 1.378(4) . ?
C21 C20 1.410(4) . ?
C16 C17 1.400(4) . ?
C22 C28 1.531(4) . ?
C2 C3 1.395(4) . ?
C2 C1 1.512(4) . ?
C6 H6 0.9500 . ?
C24 H24 1.0000 . ?
C24 C26 1.523(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(4) . ?
C20 C19 1.387(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.394(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C3 H3 0.9500 . ?
C28 C33 1.390(4) . ?
C28 C29 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.373(5) . ?
C31 C32 1.391(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.377(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.375(5) . ?
C29 H29 0.9500 . ?
C32 H32 0.9500 . ?
C18 H18 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 106.13(11) . . ?
O1 S1 C5 107.73(12) . . ?
O2 S1 O1 120.11(12) . . ?
O2 S1 N1 107.21(12) . . ?
O2 S1 C5 107.35(13) . . ?
N1 S1 C5 107.78(12) . . ?
C22 O3 C24 117.3(2) . . ?
C21 O4 C22 123.0(2) . . ?
C20 O5 C23 116.1(3) . . ?
C27 N1 S1 120.37(17) . . ?
C8 N1 S1 117.07(17) . . ?
C8 N1 C27 118.1(2) . . ?
C6 C5 S1 119.0(2) . . ?
C4 C5 S1 119.8(2) . . ?
C4 C5 C6 121.2(3) . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
N1 C27 H27A 109.2 . . ?
N1 C27 H27B 109.2 . . ?
N1 C27 C25 112.1(2) . . ?
H27A C27 H27B 107.9 . . ?
C25 C27 H27A 109.2 . . ?
C25 C27 H27B 109.2 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 C22 121.2(2) . . ?
C13 C14 C22 119.1(2) . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C2 C7 H7 119.2 . . ?
C2 C7 C6 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 118.6(2) . . ?
C12 C13 C8 117.6(2) . . ?
C8 C13 C14 123.6(2) . . ?
C27 C25 H25A 108.6 . . ?
C27 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C24 C25 C27 114.5(2) . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
O4 C21 C16 122.8(3) . . ?
O4 C21 C20 116.7(3) . . ?
C16 C21 C20 120.5(3) . . ?
C21 C16 C15 117.5(3) . . ?
C21 C16 C17 120.1(3) . . ?
C17 C16 C15 122.5(3) . . ?
O3 C22 O4 107.29(19) . . ?
O3 C22 C14 113.1(2) . . ?
O3 C22 C28 106.0(2) . . ?
O4 C22 C14 112.6(2) . . ?
O4 C22 C28 107.3(2) . . ?
C28 C22 C14 110.1(2) . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 C1 120.7(3) . . ?
C3 C2 C1 120.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
O3 C24 C25 107.2(2) . . ?
O3 C24 H24 109.4 . . ?
O3 C24 C26 110.3(2) . . ?
C25 C24 H24 109.4 . . ?
C25 C24 C26 111.0(2) . . ?
C26 C24 H24 109.4 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
O5 C20 C21 115.8(3) . . ?
O5 C20 C19 126.0(3) . . ?
C19 C20 C21 118.2(3) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C13 C8 N1 118.9(2) . . ?
C9 C8 N1 120.0(2) . . ?
C9 C8 C13 121.1(2) . . ?
C33 C28 C22 119.4(3) . . ?
C29 C28 C22 121.3(2) . . ?
C29 C28 C33 119.2(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
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 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.4 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?

_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 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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-djf-4-83_mo
_database_code_depnum_ccdc_archive 'CCDC 1944770'
loop_
_audit_author_name
_audit_author_address
'Mr. Darshan Mhatre'
;Junior Technical Superintendent
India
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H25 N O4 S)'
_chemical_formula_sum            'C52 H50 N2 O8 S2'
_chemical_formula_weight         895.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 N2 S2 O4 '
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3119(4)
_cell_length_b                   24.2166(14)
_cell_length_c                   11.0613(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.864(5)
_cell_angle_gamma                90
_cell_volume                     2221.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4078
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.7890
_cell_measurement_theta_min      2.4950
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59641
_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    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6599
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  70.00   0.50    8.00    --  -20.00  72.00-180.00  238
  2  ω    -59.00 -19.00   0.50    8.00    --  -20.00  72.00 108.00   80
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0088487000
_diffrn_orient_matrix_UB_12      -0.0242095000
_diffrn_orient_matrix_UB_13      0.0349512000
_diffrn_orient_matrix_UB_21      -0.0164687000
_diffrn_orient_matrix_UB_22      0.0165064000
_diffrn_orient_matrix_UB_23      0.0507979000
_diffrn_orient_matrix_UB_31      -0.0834076000
_diffrn_orient_matrix_UB_32      -0.0006239000
_diffrn_orient_matrix_UB_33      -0.0181148000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3012
_reflns_number_total             3798
_reflns_odcompleteness_completeness 84.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.14
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.284
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.074
_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     291
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0503
_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)+(0.0519P)²+1.3538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1321
_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:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C6(H6), C20(H20), C16(H16), C24(H24), C7(H7), C23(H23), C25(H25),
 C26(H26), C13(H13), C15(H15), C14(H14), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C1(H1A,H1B,H1C)
;
_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 0.58097(8) 0.66577(3) 0.18661(6) 0.0313(2) Uani 1 1 d . . . . .
O3 O 0.7983(2) 0.53501(7) 0.23625(14) 0.0266(4) Uani 1 1 d . . . . .
O4 O 1.05146(19) 0.52370(7) 0.33499(13) 0.0242(4) Uani 1 1 d . . . . .
O1 O 0.4952(2) 0.63010(8) 0.10139(15) 0.0382(5) Uani 1 1 d . . . . .
O2 O 0.7204(2) 0.69526(8) 0.15360(17) 0.0435(5) Uani 1 1 d . . . . .
N006 N 0.6381(2) 0.62817(9) 0.30310(18) 0.0289(5) Uani 1 1 d . . . . .
C19 C 1.0052(3) 0.58453(11) 0.1598(2) 0.0271(6) Uani 1 1 d . . . . .
H19 H 0.9721 0.6199 0.1304 0.033 Uiso 1 1 calc R . . . .
C6 C 0.2765(3) 0.69937(11) 0.2245(2) 0.0286(6) Uani 1 1 d . . . . .
H6 H 0.2430 0.6660 0.1852 0.034 Uiso 1 1 calc R . . . .
C10 C 0.7090(3) 0.50822(10) 0.3272(2) 0.0276(6) Uani 1 1 d . . . . .
H10 H 0.7591 0.5166 0.4099 0.033 Uiso 1 1 calc R . . . .
C20 C 1.1071(3) 0.55484(11) 0.0995(2) 0.0300(6) Uani 1 1 d . . . . .
H20 H 1.1436 0.5685 0.0256 0.036 Uiso 1 1 calc R . . . .
C22 C 1.1296(3) 0.48712(10) 0.2636(2) 0.0246(6) Uani 1 1 d . . . . .
C18 C 0.9413(3) 0.56252(10) 0.2747(2) 0.0242(5) Uani 1 1 d . . . . .
C5 C 0.4380(3) 0.71327(10) 0.2356(2) 0.0286(6) Uani 1 1 d . . . . .
C21 C 1.1639(3) 0.50135(11) 0.1457(2) 0.0273(6) Uani 1 1 d . . . . .
C16 C 1.0579(3) 0.62230(10) 0.4443(2) 0.0274(6) Uani 1 1 d . . . . .
H16 H 1.1540 0.6013 0.4402 0.033 Uiso 1 1 calc R . . . .
C24 C 1.2697(3) 0.40136(12) 0.2489(2) 0.0347(6) Uani 1 1 d . . . . .
H24 H 1.3065 0.3674 0.2838 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1639(3) 0.73401(11) 0.2707(2) 0.0323(6) Uani 1 1 d . . . . .
H7 H 0.0533 0.7239 0.2632 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5221(3) 0.59028(11) 0.3547(2) 0.0324(6) Uani 1 1 d . . . . .
H8A H 0.4114 0.6032 0.3313 0.039 Uiso 1 1 calc R . . . .
H8B H 0.5373 0.5917 0.4442 0.039 Uiso 1 1 calc R . . . .
C23 C 1.1820(3) 0.43775(10) 0.3158(2) 0.0277(6) Uani 1 1 d . . . . .
H23 H 1.1584 0.4289 0.3963 0.033 Uiso 1 1 calc R . . . .
C11 C 0.7130(3) 0.44621(11) 0.3035(3) 0.0391(7) Uani 1 1 d . . . . .
H11A H 0.6648 0.4385 0.2220 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.6518 0.4270 0.3635 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.8250 0.4333 0.3100 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.9232(3) 0.60857(10) 0.3675(2) 0.0231(5) Uani 1 1 d . . . . .
C25 C 1.3036(3) 0.41437(12) 0.1312(2) 0.0373(7) Uani 1 1 d . . . . .
H25 H 1.3626 0.3892 0.0854 0.045 Uiso 1 1 calc R . . . .
C2 C 0.2084(4) 0.78338(11) 0.3278(2) 0.0350(7) Uani 1 1 d . . . . .
C26 C 1.2519(3) 0.46371(12) 0.0805(2) 0.0349(7) Uani 1 1 d . . . . .
H26 H 1.2765 0.4723 0.0000 0.042 Uiso 1 1 calc R . . . .
C12 C 0.7850(3) 0.64040(10) 0.3760(2) 0.0265(6) Uani 1 1 d . . . . .
C13 C 0.7809(3) 0.68270(11) 0.4606(2) 0.0325(6) Uani 1 1 d . . . . .
H13 H 0.6840 0.7029 0.4679 0.039 Uiso 1 1 calc R . . . .
C9 C 0.5381(3) 0.53077(11) 0.3140(3) 0.0340(6) Uani 1 1 d . . . . .
H9A H 0.4979 0.5279 0.2280 0.041 Uiso 1 1 calc R . . . .
H9B H 0.4684 0.5073 0.3619 0.041 Uiso 1 1 calc R . . . .
C15 C 1.0556(3) 0.66521(11) 0.5256(2) 0.0327(6) Uani 1 1 d . . . . .
H15 H 1.1496 0.6739 0.5757 0.039 Uiso 1 1 calc R . . . .
C14 C 0.9164(4) 0.69566(11) 0.5342(2) 0.0350(6) Uani 1 1 d . . . . .
H14 H 0.9139 0.7253 0.5904 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4856(4) 0.76275(11) 0.2914(3) 0.0381(7) Uani 1 1 d . . . . .
H4 H 0.5962 0.7729 0.2983 0.046 Uiso 1 1 calc R . . . .
C1 C 0.0856(4) 0.82039(13) 0.3795(3) 0.0529(9) Uani 1 1 d . . . . .
H1A H 0.0787 0.8551 0.3338 0.079 Uiso 1 1 calc GR . . . .
H1B H 0.1177 0.8282 0.4646 0.079 Uiso 1 1 calc GR . . . .
H1C H -0.0198 0.8021 0.3738 0.079 Uiso 1 1 calc GR . . . .
C3 C 0.3713(4) 0.79675(12) 0.3363(3) 0.0430(8) Uani 1 1 d . . . . .
H3 H 0.4047 0.8304 0.3743 0.052 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 1.4326(19) . ?
S1 O2 1.430(2) . ?
S1 N006 1.622(2) . ?
S1 C5 1.765(3) . ?
O3 C10 1.444(3) . ?
O3 C18 1.403(3) . ?
O4 C22 1.378(3) . ?
O4 C18 1.444(3) . ?
N006 C8 1.473(3) . ?
N006 C12 1.448(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.325(4) . ?
C19 C18 1.507(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.382(4) . ?
C6 C7 1.380(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.525(4) . ?
C10 C9 1.519(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.459(4) . ?
C22 C21 1.397(3) . ?
C22 C23 1.385(3) . ?
C18 C17 1.530(3) . ?
C5 C4 1.393(4) . ?
C21 C26 1.399(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(3) . ?
C16 C15 1.375(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(4) . ?
C24 C25 1.387(4) . ?
C7 H7 0.9500 . ?
C7 C2 1.391(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.518(4) . ?
C23 H23 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 C12 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(4) . ?
C2 C1 1.500(4) . ?
C2 C3 1.388(4) . ?
C26 H26 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.376(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3 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 N006 106.86(11) . . ?
O1 S1 C5 106.23(12) . . ?
O2 S1 O1 120.60(12) . . ?
O2 S1 N006 106.52(11) . . ?
O2 S1 C5 109.08(13) . . ?
N006 S1 C5 106.81(11) . . ?
C18 O3 C10 117.83(18) . . ?
C22 O4 C18 117.56(17) . . ?
C8 N006 S1 119.54(17) . . ?
C12 N006 S1 121.20(17) . . ?
C12 N006 C8 117.46(19) . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.9(2) . . ?
O3 C10 H10 110.1 . . ?
O3 C10 C11 107.7(2) . . ?
O3 C10 C9 107.0(2) . . ?
C11 C10 H10 110.1 . . ?
C9 C10 H10 110.1 . . ?
C9 C10 C11 111.6(2) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
O4 C22 C21 120.7(2) . . ?
O4 C22 C23 117.6(2) . . ?
C23 C22 C21 121.5(2) . . ?
O3 C18 O4 109.19(18) . . ?
O3 C18 C19 104.56(18) . . ?
O3 C18 C17 115.5(2) . . ?
O4 C18 C19 111.8(2) . . ?
O4 C18 C17 104.64(17) . . ?
C19 C18 C17 111.4(2) . . ?
C6 C5 S1 119.0(2) . . ?
C6 C5 C4 119.6(3) . . ?
C4 C5 S1 121.3(2) . . ?
C22 C21 C20 117.7(2) . . ?
C22 C21 C26 117.9(2) . . ?
C26 C21 C20 124.5(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.1(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C2 121.6(3) . . ?
C2 C7 H7 119.2 . . ?
N006 C8 H8A 108.8 . . ?
N006 C8 H8B 108.8 . . ?
N006 C8 C9 113.8(2) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C17 C18 118.0(2) . . ?
C12 C17 C18 124.6(2) . . ?
C12 C17 C16 117.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C7 117.4(3) . . ?
C3 C2 C1 121.3(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C17 C12 N006 121.2(2) . . ?
C13 C12 N006 117.9(2) . . ?
C13 C12 C17 120.8(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 C10 114.4(2) . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.3 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 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 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?

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 N006 C8 C9 99.1(2) . . . . ?
S1 N006 C12 C17 -104.8(2) . . . . ?
S1 N006 C12 C13 79.3(3) . . . . ?
S1 C5 C4 C3 -175.2(2) . . . . ?
O3 C10 C9 C8 -71.1(3) . . . . ?
O3 C18 C17 C16 154.9(2) . . . . ?
O3 C18 C17 C12 -29.5(3) . . . . ?
O4 C22 C21 C20 -3.0(3) . . . . ?
O4 C22 C21 C26 176.2(2) . . . . ?
O4 C22 C23 C24 -176.2(2) . . . . ?
O4 C18 C17 C16 34.8(3) . . . . ?
O4 C18 C17 C12 -149.5(2) . . . . ?
O1 S1 N006 C8 -46.5(2) . . . . ?
O1 S1 N006 C12 149.18(19) . . . . ?
O1 S1 C5 C6 22.2(2) . . . . ?
O1 S1 C5 C4 -161.7(2) . . . . ?
O2 S1 N006 C8 -176.6(2) . . . . ?
O2 S1 N006 C12 19.0(2) . . . . ?
O2 S1 C5 C6 153.59(19) . . . . ?
O2 S1 C5 C4 -30.3(2) . . . . ?
N006 S1 C5 C6 -91.6(2) . . . . ?
N006 S1 C5 C4 84.5(2) . . . . ?
N006 C8 C9 C10 49.8(3) . . . . ?
N006 C12 C13 C14 178.9(2) . . . . ?
C19 C20 C21 C22 -10.6(4) . . . . ?
C19 C20 C21 C26 170.2(2) . . . . ?
C19 C18 C17 C16 -86.1(3) . . . . ?
C19 C18 C17 C12 89.5(3) . . . . ?
C6 C5 C4 C3 0.9(4) . . . . ?
C6 C7 C2 C1 -179.0(2) . . . . ?
C6 C7 C2 C3 0.2(4) . . . . ?
C10 O3 C18 O4 59.2(3) . . . . ?
C10 O3 C18 C19 178.9(2) . . . . ?
C10 O3 C18 C17 -58.3(3) . . . . ?
C20 C19 C18 O3 -91.4(3) . . . . ?
C20 C19 C18 O4 26.6(3) . . . . ?
C20 C19 C18 C17 143.3(2) . . . . ?
C20 C21 C26 C25 178.9(2) . . . . ?
C22 O4 C18 O3 75.6(2) . . . . ?
C22 O4 C18 C19 -39.6(3) . . . . ?
C22 O4 C18 C17 -160.29(19) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C18 O3 C10 C11 -114.5(2) . . . . ?
C18 O3 C10 C9 125.3(2) . . . . ?
C18 O4 C22 C21 29.3(3) . . . . ?
C18 O4 C22 C23 -155.0(2) . . . . ?
C18 C19 C20 C21 -2.3(4) . . . . ?
C18 C17 C12 N006 6.4(4) . . . . ?
C18 C17 C12 C13 -177.8(2) . . . . ?
C5 S1 N006 C8 66.9(2) . . . . ?
C5 S1 N006 C12 -97.4(2) . . . . ?
C5 C6 C7 C2 0.6(4) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C16 C17 C12 N006 -177.9(2) . . . . ?
C16 C17 C12 C13 -2.2(3) . . . . ?
C16 C15 C14 C13 -0.2(4) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C7 C6 C5 S1 175.02(18) . . . . ?
C7 C6 C5 C4 -1.2(4) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C8 N006 C12 C17 90.5(3) . . . . ?
C8 N006 C12 C13 -85.3(3) . . . . ?
C23 C22 C21 C20 -178.5(2) . . . . ?
C23 C22 C21 C26 0.8(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C11 C10 C9 C8 171.2(2) . . . . ?
C17 C16 C15 C14 1.0(4) . . . . ?
C17 C12 C13 C14 3.0(4) . . . . ?
C25 C24 C23 C22 -0.2(4) . . . . ?
C12 N006 C8 C9 -96.0(3) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?
C15 C16 C17 C18 176.2(2) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C1 C2 C3 C4 178.8(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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.565
