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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_su_3_185_au_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2034270'
loop_
_audit_author_name
_audit_author_address
'Sandip Kundu'
;Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H23 N O3 S), C H2 Cl2'
_chemical_formula_sum            'C59 H48 Cl2 N2 O6 S2'
_chemical_formula_weight         1016.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3459(3)
_cell_length_b                   31.8448(10)
_cell_length_c                   18.0413(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.018(2)
_cell_angle_gamma                90
_cell_volume                     4791.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.158
_cell_measurement_theta_min      2.775
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1488 before and 0.0996 after correction. The Ratio of minimum to maximum transmission is 0.7378. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellowish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.672
_diffrn_reflns_theta_max         66.672
_diffrn_reflns_theta_min         2.775
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7840
_reflns_number_total             8465
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.222
_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)+(0.0548P)²+11.3236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C39(H39A,H39B), C01Z(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C35(H35), C25(H25), C47(H47), C7(H7), C52(H52), C19(H19), C18(H18),
 C11(H11), C3(H3), C56(H56), C21(H21), C6(H6), C26(H26), C44(H44), C57(H57),
 C31(H31), C28(H28), C20(H20), C41(H41), C30(H30), C53(H53), C48(H48), C8(H8),
 C4(H4A), C10(H10), C27(H27), C43(H43), C50(H50), C42(H42), C9(H9), C49(H49)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C55(H55A,H55B,H55C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.40705(11) 0.43841(3) 0.70490(6) 0.0183(3) Uani 1 1 d . . . . .
S1 S 0.41240(12) 0.22994(4) 0.28213(6) 0.0212(3) Uani 1 1 d . . . . .
Cl03 Cl 0.30358(13) 0.14051(4) 0.02386(7) 0.0337(3) Uani 1 1 d . . . . .
Cl04 Cl 0.55155(14) 0.13724(5) 0.14261(7) 0.0426(4) Uani 1 1 d . . . . .
O5 O 0.2682(3) 0.44118(9) 0.74916(16) 0.0229(7) Uani 1 1 d . . . . .
O4 O 0.4242(3) 0.61876(10) 0.61021(17) 0.0257(7) Uani 1 1 d . . . . .
H4 H 0.489761 0.622603 0.576592 0.038 Uiso 1 1 calc GR . . . .
O6 O 0.4206(3) 0.40496(9) 0.65255(17) 0.0246(7) Uani 1 1 d . . . . .
O1 O 0.3786(4) 0.36519(9) 0.51169(16) 0.0231(7) Uani 1 1 d . . . . .
H1 H 0.363233 0.377494 0.552012 0.035 Uiso 1 1 calc GR . . . .
O2 O 0.5522(3) 0.20824(10) 0.30807(17) 0.0273(7) Uani 1 1 d . . . . .
O3 O 0.3951(4) 0.24229(11) 0.20600(16) 0.0294(8) Uani 1 1 d . . . . .
N1 N 0.4008(4) 0.27471(11) 0.33054(18) 0.0177(7) Uani 1 1 d . . . . .
N2 N 0.4173(4) 0.48273(11) 0.65578(19) 0.0181(7) Uani 1 1 d . . . . .
C14 C 0.3385(4) 0.30392(13) 0.4409(2) 0.0157(8) Uani 1 1 d . . . . .
C33 C 0.5954(4) 0.53023(13) 0.6122(2) 0.0165(8) Uani 1 1 d . . . . .
C36 C 0.3883(5) 0.52336(13) 0.6896(2) 0.0163(8) Uani 1 1 d . . . . .
C34 C 0.5497(4) 0.48810(13) 0.6084(2) 0.0170(9) Uani 1 1 d . . . . .
C24 C 0.3852(5) 0.25373(14) 0.5836(2) 0.0195(9) Uani 1 1 d . . . . .
C13 C 0.2655(5) 0.30104(13) 0.3173(2) 0.0191(9) Uani 1 1 d . . . . .
C37 C 0.4951(4) 0.55184(13) 0.6637(2) 0.0169(9) Uani 1 1 d . . . . .
C16 C 0.4429(5) 0.27739(13) 0.4089(2) 0.0162(8) Uani 1 1 d . . . . .
C15 C 0.3335(5) 0.32189(13) 0.5178(2) 0.0171(9) Uani 1 1 d . . . . .
H15 H 0.219444 0.321096 0.532913 0.020 Uiso 1 1 calc R . . . .
C23 C 0.4666(5) 0.22252(13) 0.5455(2) 0.0182(9) Uani 1 1 d . . . . .
C12 C 0.2268(5) 0.31962(13) 0.3841(2) 0.0189(9) Uani 1 1 d . . . . .
C32 C 0.7190(4) 0.54497(13) 0.5677(2) 0.0176(9) Uani 1 1 d . . . . .
H32 H 0.751896 0.573516 0.569690 0.021 Uiso 1 1 calc R . . . .
C17 C 0.5961(4) 0.25935(13) 0.4376(2) 0.0162(8) Uani 1 1 d . . . . .
C46 C 0.2400(5) 0.52987(13) 0.7306(2) 0.0181(9) Uani 1 1 d . . . . .
C22 C 0.6085(5) 0.23403(13) 0.5012(2) 0.0181(9) Uani 1 1 d . . . . .
C51 C 0.5803(5) 0.43832(13) 0.7633(2) 0.0187(9) Uani 1 1 d . . . . .
C45 C 0.3826(5) 0.56401(14) 0.8426(2) 0.0215(9) Uani 1 1 d . . . . .
C35 C 0.6227(5) 0.45983(14) 0.5617(2) 0.0205(9) Uani 1 1 d . . . . .
H35 H 0.590225 0.431253 0.559303 0.025 Uiso 1 1 calc R . . . .
C29 C 0.4338(5) 0.29920(13) 0.5776(2) 0.0199(9) Uani 1 1 d . . . . .
H29A H 0.548468 0.300868 0.565614 0.024 Uiso 1 1 calc R . . . .
H29B H 0.420195 0.313260 0.625874 0.024 Uiso 1 1 calc R . . . .
C25 C 0.2545(5) 0.24247(14) 0.6254(2) 0.0216(9) Uani 1 1 d . . . . .
H25 H 0.199716 0.263515 0.651909 0.026 Uiso 1 1 calc R . . . .
C38 C 0.5040(5) 0.59876(13) 0.6724(2) 0.0185(9) Uani 1 1 d . . . . .
H38 H 0.619470 0.607159 0.673000 0.022 Uiso 1 1 calc R . . . .
C47 C 0.0958(5) 0.51674(14) 0.6963(3) 0.0245(10) Uani 1 1 d . . . . .
H47 H 0.097084 0.504087 0.648684 0.029 Uiso 1 1 calc R . . . .
C7 C -0.0341(5) 0.18314(14) 0.2854(2) 0.0223(9) Uani 1 1 d . . . . .
H7 H -0.130376 0.184871 0.255895 0.027 Uiso 1 1 calc R . . . .
C52 C 0.7199(5) 0.41889(14) 0.7420(2) 0.0242(10) Uani 1 1 d . . . . .
H52 H 0.723761 0.404928 0.695571 0.029 Uiso 1 1 calc R . . . .
C58 C 0.2366(5) 0.54854(13) 0.8017(2) 0.0204(9) Uani 1 1 d . . . . .
C39 C 0.4293(5) 0.61711(13) 0.7408(2) 0.0193(9) Uani 1 1 d . . . . .
H39A H 0.458403 0.647205 0.744098 0.023 Uiso 1 1 calc R . . . .
H39B H 0.311238 0.615465 0.734026 0.023 Uiso 1 1 calc R . . . .
C19 C 0.8841(5) 0.25493(14) 0.4250(3) 0.0246(10) Uani 1 1 d . . . . .
H19 H 0.977183 0.261982 0.398880 0.030 Uiso 1 1 calc R . . . .
C2 C -0.0307(5) 0.15882(13) 0.3501(2) 0.0212(9) Uani 1 1 d . . . . .
C18 C 0.7350(5) 0.26963(14) 0.4003(2) 0.0200(9) Uani 1 1 d . . . . .
H18 H 0.727158 0.286940 0.357481 0.024 Uiso 1 1 calc R . . . .
C11 C 0.1035(5) 0.34874(14) 0.3869(3) 0.0239(10) Uani 1 1 d . . . . .
H11 H 0.079875 0.361977 0.432440 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2418(5) 0.20137(13) 0.3059(2) 0.0194(9) Uani 1 1 d . . . . .
C3 C 0.1130(5) 0.15592(14) 0.3913(2) 0.0240(10) Uani 1 1 d . . . . .
H3 H 0.117702 0.139210 0.434898 0.029 Uiso 1 1 calc R . . . .
C56 C 0.7096(5) 0.45977(14) 0.8778(2) 0.0237(9) Uani 1 1 d . . . . .
H56 H 0.706086 0.473798 0.924139 0.028 Uiso 1 1 calc R . . . .
C21 C 0.7604(5) 0.21913(14) 0.5243(2) 0.0237(10) Uani 1 1 d . . . . .
H21 H 0.770037 0.201098 0.566189 0.028 Uiso 1 1 calc R . . . .
C40 C 0.4768(5) 0.59644(13) 0.8131(2) 0.0196(9) Uani 1 1 d . . . . .
C6 C 0.1000(5) 0.20464(14) 0.2638(2) 0.0240(10) Uani 1 1 d . . . . .
H6 H 0.095214 0.221579 0.220460 0.029 Uiso 1 1 calc R . . . .
C26 C 0.2033(5) 0.20119(15) 0.6290(2) 0.0257(10) Uani 1 1 d . . . . .
H26 H 0.112586 0.194129 0.656849 0.031 Uiso 1 1 calc R . . . .
C44 C 0.4212(5) 0.54844(14) 0.9133(2) 0.0245(10) Uani 1 1 d . . . . .
H44 H 0.355938 0.527269 0.933847 0.029 Uiso 1 1 calc R . . . .
C57 C 0.5736(5) 0.45911(13) 0.8311(2) 0.0221(9) Uani 1 1 d . . . . .
H57 H 0.477780 0.472591 0.845104 0.026 Uiso 1 1 calc R . . . .
C31 C 0.7908(5) 0.51687(14) 0.5211(2) 0.0221(9) Uani 1 1 d . . . . .
H31 H 0.873207 0.526286 0.490173 0.027 Uiso 1 1 calc R . . . .
C28 C 0.4173(5) 0.18095(14) 0.5504(2) 0.0242(10) Uani 1 1 d . . . . .
H28 H 0.474195 0.159682 0.525462 0.029 Uiso 1 1 calc R . . . .
C20 C 0.8968(5) 0.23026(15) 0.4871(3) 0.0272(10) Uani 1 1 d . . . . .
H20 H 0.999084 0.220753 0.504733 0.033 Uiso 1 1 calc R . . . .
C41 C 0.6103(5) 0.61060(14) 0.8551(2) 0.0239(10) Uani 1 1 d . . . . .
H41 H 0.676249 0.631884 0.835377 0.029 Uiso 1 1 calc R . . . .
C30 C 0.7442(5) 0.47474(14) 0.5189(2) 0.0231(9) Uani 1 1 d . . . . .
H30 H 0.797294 0.455911 0.487104 0.028 Uiso 1 1 calc R . . . .
C53 C 0.8538(5) 0.42018(15) 0.7896(3) 0.0268(10) Uani 1 1 d . . . . .
H53 H 0.950000 0.407010 0.775145 0.032 Uiso 1 1 calc R . . . .
C54 C 0.8507(5) 0.44026(15) 0.8578(3) 0.0252(10) Uani 1 1 d . . . . .
C48 C -0.0490(5) 0.52180(15) 0.7305(3) 0.0291(11) Uani 1 1 d . . . . .
H48 H -0.145584 0.512545 0.706266 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1758(5) 0.30956(15) 0.2515(3) 0.0265(10) Uani 1 1 d . . . . .
H8 H 0.198686 0.296232 0.206018 0.032 Uiso 1 1 calc R . . . .
C4 C 0.2492(5) 0.17688(14) 0.3700(2) 0.0240(10) Uani 1 1 d . . . . .
H4A H 0.346489 0.174612 0.398703 0.029 Uiso 1 1 calc R . . . .
C10 C 0.0157(5) 0.35826(16) 0.3229(3) 0.0323(12) Uani 1 1 d . . . . .
H10 H -0.068947 0.378162 0.324043 0.039 Uiso 1 1 calc R . . . .
C27 C 0.2852(5) 0.17011(15) 0.5916(2) 0.0261(10) Uani 1 1 d . . . . .
H27 H 0.251428 0.141675 0.594142 0.031 Uiso 1 1 calc R . . . .
C43 C 0.5528(6) 0.56327(16) 0.9541(3) 0.0318(11) Uani 1 1 d . . . . .
H43 H 0.577740 0.552285 1.002045 0.038 Uiso 1 1 calc R . . . .
C1 C -0.1793(5) 0.13712(14) 0.3748(3) 0.0255(10) Uani 1 1 d . . . . .
H1A H -0.243244 0.156761 0.403304 0.038 Uiso 1 1 calc GR . . . .
H1B H -0.149163 0.112967 0.405894 0.038 Uiso 1 1 calc GR . . . .
H1C H -0.242510 0.127478 0.331230 0.038 Uiso 1 1 calc GR . . . .
C50 C 0.0883(5) 0.55346(15) 0.8349(3) 0.0280(10) Uani 1 1 d . . . . .
H50 H 0.084829 0.566097 0.882471 0.034 Uiso 1 1 calc R . . . .
C42 C 0.6483(5) 0.59438(16) 0.9243(3) 0.0296(11) Uani 1 1 d . . . . .
H42 H 0.739642 0.604447 0.951760 0.035 Uiso 1 1 calc R . . . .
C9 C 0.0519(5) 0.33855(16) 0.2567(3) 0.0326(12) Uani 1 1 d . . . . .
H9 H -0.010623 0.345152 0.213188 0.039 Uiso 1 1 calc R . . . .
C49 C -0.0533(5) 0.54033(15) 0.7998(3) 0.0314(11) Uani 1 1 d . . . . .
H49 H -0.152577 0.544009 0.823110 0.038 Uiso 1 1 calc R . . . .
C55 C 0.9992(6) 0.44152(18) 0.9083(3) 0.0366(12) Uani 1 1 d . . . . .
H55A H 0.979786 0.459739 0.950852 0.055 Uiso 1 1 calc GR . . . .
H55B H 1.089367 0.452553 0.880937 0.055 Uiso 1 1 calc GR . . . .
H55C H 1.024518 0.413088 0.925890 0.055 Uiso 1 1 calc GR . . . .
C01Z C 0.3922(5) 0.16630(16) 0.1003(3) 0.0347(12) Uani 1 1 d . . . . .
H01A H 0.309708 0.171550 0.137273 0.042 Uiso 1 1 calc R . . . .
H01B H 0.433416 0.193854 0.084112 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O5 1.433(3) . ?
S2 O6 1.431(3) . ?
S2 N2 1.670(3) . ?
S2 C51 1.759(4) . ?
S1 O2 1.421(3) . ?
S1 O3 1.431(3) . ?
S1 N1 1.676(4) . ?
S1 C5 1.755(4) . ?
Cl03 C01Z 1.746(5) . ?
Cl04 C01Z 1.771(5) . ?
O4 H4 0.8400 . ?
O4 C38 1.433(5) . ?
O1 H1 0.8400 . ?
O1 C15 1.435(5) . ?
N1 C13 1.420(5) . ?
N1 C16 1.447(5) . ?
N2 C36 1.454(5) . ?
N2 C34 1.431(5) . ?
C14 C16 1.357(6) . ?
C14 C15 1.502(6) . ?
C14 C12 1.450(5) . ?
C33 C34 1.396(6) . ?
C33 C37 1.447(6) . ?
C33 C32 1.409(6) . ?
C36 C37 1.366(6) . ?
C36 C46 1.479(6) . ?
C34 C35 1.389(6) . ?
C24 C23 1.398(6) . ?
C24 C29 1.509(6) . ?
C24 C25 1.395(6) . ?
C13 C12 1.391(6) . ?
C13 C8 1.406(6) . ?
C37 C38 1.504(6) . ?
C16 C17 1.479(5) . ?
C15 H15 1.0000 . ?
C15 C29 1.523(5) . ?
C23 C22 1.497(6) . ?
C23 C28 1.390(6) . ?
C12 C11 1.387(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.378(6) . ?
C17 C22 1.405(6) . ?
C17 C18 1.399(6) . ?
C46 C47 1.397(6) . ?
C46 C58 1.415(6) . ?
C22 C21 1.403(6) . ?
C51 C52 1.385(6) . ?
C51 C57 1.393(6) . ?
C45 C58 1.486(6) . ?
C45 C40 1.413(6) . ?
C45 C44 1.397(6) . ?
C35 H35 0.9500 . ?
C35 C30 1.380(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(6) . ?
C38 H38 1.0000 . ?
C38 C39 1.519(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(6) . ?
C7 H7 0.9500 . ?
C7 C2 1.399(6) . ?
C7 C6 1.380(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(6) . ?
C58 C50 1.403(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.502(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(6) . ?
C19 C20 1.369(7) . ?
C2 C3 1.391(6) . ?
C2 C1 1.501(6) . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.379(6) . ?
C5 C6 1.387(6) . ?
C5 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(6) . ?
C56 C54 1.390(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(7) . ?
C40 C41 1.399(6) . ?
C6 H6 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.391(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(7) . ?
C57 H57 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.397(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.394(6) . ?
C20 H20 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.379(6) . ?
C30 H30 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.388(6) . ?
C54 C55 1.512(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(7) . ?
C4 H4A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.393(7) . ?
C27 H27 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.391(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.385(7) . ?
C42 H42 0.9500 . ?
C9 H9 0.9500 . ?
C49 H49 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C01Z H01A 0.9900 . ?
C01Z H01B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S2 N2 107.53(18) . . ?
O5 S2 C51 109.28(19) . . ?
O6 S2 O5 119.88(18) . . ?
O6 S2 N2 105.80(18) . . ?
O6 S2 C51 108.15(19) . . ?
N2 S2 C51 105.24(18) . . ?
O2 S1 O3 120.24(19) . . ?
O2 S1 N1 107.68(17) . . ?
O2 S1 C5 109.3(2) . . ?
O3 S1 N1 105.10(19) . . ?
O3 S1 C5 108.75(19) . . ?
N1 S1 C5 104.56(18) . . ?
C38 O4 H4 109.5 . . ?
C15 O1 H1 109.5 . . ?
C13 N1 S1 118.3(3) . . ?
C13 N1 C16 107.1(3) . . ?
C16 N1 S1 122.9(3) . . ?
C36 N2 S2 121.1(3) . . ?
C34 N2 S2 118.2(3) . . ?
C34 N2 C36 106.7(3) . . ?
C16 C14 C15 132.0(4) . . ?
C16 C14 C12 108.6(4) . . ?
C12 C14 C15 118.9(4) . . ?
C34 C33 C37 108.9(4) . . ?
C34 C33 C32 119.8(4) . . ?
C32 C33 C37 131.2(4) . . ?
N2 C36 C46 119.3(3) . . ?
C37 C36 N2 109.1(4) . . ?
C37 C36 C46 130.2(4) . . ?
C33 C34 N2 107.6(3) . . ?
C35 C34 N2 130.5(4) . . ?
C35 C34 C33 121.8(4) . . ?
C23 C24 C29 120.7(4) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 C29 120.2(4) . . ?
C12 C13 N1 108.2(3) . . ?
C12 C13 C8 121.1(4) . . ?
C8 C13 N1 130.7(4) . . ?
C33 C37 C38 120.8(4) . . ?
C36 C37 C33 107.7(4) . . ?
C36 C37 C38 130.9(4) . . ?
N1 C16 C17 119.7(3) . . ?
C14 C16 N1 108.4(3) . . ?
C14 C16 C17 130.8(4) . . ?
O1 C15 C14 106.2(3) . . ?
O1 C15 H15 107.4 . . ?
O1 C15 C29 111.8(3) . . ?
C14 C15 H15 107.4 . . ?
C14 C15 C29 116.1(3) . . ?
C29 C15 H15 107.4 . . ?
C24 C23 C22 119.7(4) . . ?
C28 C23 C24 119.7(4) . . ?
C28 C23 C22 120.6(4) . . ?
C13 C12 C14 107.6(4) . . ?
C11 C12 C14 131.6(4) . . ?
C11 C12 C13 120.7(4) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.2(4) . . ?
C31 C32 H32 120.9 . . ?
C22 C17 C16 123.2(4) . . ?
C18 C17 C16 117.6(4) . . ?
C18 C17 C22 119.3(4) . . ?
C47 C46 C36 117.4(4) . . ?
C47 C46 C58 118.8(4) . . ?
C58 C46 C36 123.8(4) . . ?
C17 C22 C23 122.7(3) . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 C17 118.5(4) . . ?
C52 C51 S2 121.1(3) . . ?
C52 C51 C57 121.0(4) . . ?
C57 C51 S2 117.9(3) . . ?
C40 C45 C58 120.8(4) . . ?
C44 C45 C58 119.7(4) . . ?
C44 C45 C40 119.3(4) . . ?
C34 C35 H35 121.2 . . ?
C30 C35 C34 117.6(4) . . ?
C30 C35 H35 121.2 . . ?
C24 C29 C15 111.3(3) . . ?
C24 C29 H29A 109.4 . . ?
C24 C29 H29B 109.4 . . ?
C15 C29 H29A 109.4 . . ?
C15 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
O4 C38 C37 109.9(3) . . ?
O4 C38 H38 108.1 . . ?
O4 C38 C39 105.8(3) . . ?
C37 C38 H38 108.1 . . ?
C37 C38 C39 116.5(3) . . ?
C39 C38 H38 108.1 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C2 121.1(4) . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.9(4) . . ?
C53 C52 H52 120.6 . . ?
C46 C58 C45 123.2(4) . . ?
C50 C58 C46 118.7(4) . . ?
C50 C58 C45 118.1(4) . . ?
C38 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 C38 115.7(3) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 119.9(4) . . ?
C7 C2 C1 120.6(4) . . ?
C3 C2 C7 118.3(4) . . ?
C3 C2 C1 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 H11 120.4 . . ?
C6 C5 S1 120.7(3) . . ?
C6 C5 C4 120.5(4) . . ?
C4 C5 S1 118.7(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C57 C56 H56 119.4 . . ?
C57 C56 C54 121.2(4) . . ?
C54 C56 H56 119.4 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C45 C40 C39 120.9(4) . . ?
C41 C40 C45 118.3(4) . . ?
C41 C40 C39 120.7(4) . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C45 C44 H44 119.4 . . ?
C43 C44 C45 121.2(4) . . ?
C43 C44 H44 119.4 . . ?
C51 C57 H57 120.6 . . ?
C56 C57 C51 118.8(4) . . ?
C56 C57 H57 120.6 . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C30 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C23 C28 H28 119.6 . . ?
C23 C28 C27 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.5(4) . . ?
C42 C41 H41 119.2 . . ?
C35 C30 C31 121.5(4) . . ?
C35 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.5(4) . . ?
C54 C53 H53 119.2 . . ?
C56 C54 C55 121.0(4) . . ?
C53 C54 C56 118.5(4) . . ?
C53 C54 C55 120.4(4) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 119.9 . . ?
C13 C8 H8 121.7 . . ?
C9 C8 C13 116.5(4) . . ?
C9 C8 H8 121.7 . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4A 120.4 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.7(4) . . ?
C9 C10 H10 120.2 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.6(4) . . ?
C42 C43 H43 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 . . ?
C58 C50 H50 119.2 . . ?
C49 C50 C58 121.5(5) . . ?
C49 C50 H50 119.2 . . ?
C41 C42 C43 120.0(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C8 C9 C10 122.7(4) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C48 C49 C50 119.5(4) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Cl03 C01Z Cl04 112.7(3) . . ?
Cl03 C01Z H01A 109.1 . . ?
Cl03 C01Z H01B 109.1 . . ?
Cl04 C01Z H01A 109.1 . . ?
Cl04 C01Z H01B 109.1 . . ?
H01A C01Z H01B 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_try1_a
_database_code_depnum_ccdc_archive 'CCDC 2034273'
loop_
_audit_author_name
_audit_author_address
'Sandip Kundu'
;Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H21 N O3 S'
_chemical_formula_sum            'C29 H21 N O3 S'
_chemical_formula_weight         463.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.1953(3)
_cell_length_b                   11.2998(3)
_cell_length_c                   23.4679(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.6310(10)
_cell_angle_gamma                90
_cell_volume                     4495.62(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.51
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.432
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1292 before and 0.0841 after correction. The Ratio of minimum to maximum transmission is 0.7511. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.654
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86526
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.632
_diffrn_reflns_theta_max         66.632
_diffrn_reflns_theta_min         3.821
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3915
_reflns_number_total             3971
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.120
_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)+(0.0434P)²+5.8100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0962
_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 Secondary CH2 refined with riding coordinates:
 C9(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H00E), C11(H00F), C2(H00H), C24(H00J), C25(H00K), C5(H00N), C20(H00O),
 C27(H00P), C17(H00Q), C14(H00R), C19(H00S), C4(H00T), C18(H00U), C3(H00V),
 C13(H00W), C12(H00X)
2.c Idealised Me refined as rotating group:
 C29(H00C,H00D,H00G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S001 S 0.19748(2) 0.66768(3) 0.69339(2) 0.01359(12) Uani 1 1 d . . . . .
O002 O 0.16801(7) 0.54944(10) 0.68907(5) 0.0178(3) Uani 1 1 d . . . . .
O003 O 0.15088(6) 0.76163(10) 0.71078(5) 0.0182(3) Uani 1 1 d . . . . .
O004 O 0.38861(7) 0.69994(11) 0.49730(5) 0.0217(3) Uani 1 1 d . . . . .
N005 N 0.21585(8) 0.70694(12) 0.62667(6) 0.0133(3) Uani 1 1 d . . . . .
C006 C 0.20387(9) 0.51028(14) 0.57806(6) 0.0142(3) Uani 1 1 d . . . . .
C007 C 0.30115(9) 0.68005(14) 0.56338(7) 0.0132(3) Uani 1 1 d . . . . .
C008 C 0.25526(9) 0.81668(14) 0.62234(7) 0.0144(3) Uani 1 1 d . . . . .
C009 C 0.30836(9) 0.80168(14) 0.58408(7) 0.0143(3) Uani 1 1 d . . . . .
C00A C 0.32957(10) 0.38725(14) 0.59350(7) 0.0160(3) Uani 1 1 d . . . . .
C00B C 0.24531(9) 0.62466(14) 0.58967(6) 0.0125(3) Uani 1 1 d . . . . .
C00C C 0.34544(9) 0.63416(15) 0.51912(7) 0.0153(3) Uani 1 1 d . . . . .
C00D C 0.37645(9) 0.43022(14) 0.55470(7) 0.0156(3) Uani 1 1 d . . . . .
C00E C 0.33667(10) 0.56713(14) 0.74155(7) 0.0160(3) Uani 1 1 d . . . . .
H00E H 0.318006 0.497818 0.720739 0.019 Uiso 1 1 calc R . . . .
C00F C 0.45706(10) 0.40543(15) 0.56439(7) 0.0198(4) Uani 1 1 d . . . . .
H00F H 0.488823 0.432797 0.537651 0.024 Uiso 1 1 calc R . . . .
C00G C 0.43883(10) 0.66991(15) 0.80656(7) 0.0187(4) Uani 1 1 d . . . . .
C00H C 0.24547(10) 0.92390(15) 0.64924(7) 0.0191(4) Uani 1 1 d . . . . .
H00H H 0.207860 0.933108 0.674308 0.023 Uiso 1 1 calc R . . . .
C00I C 0.34033(9) 0.50388(14) 0.50327(7) 0.0158(3) Uani 1 1 d . . . . .
H00A H 0.284434 0.481079 0.491064 0.019 Uiso 1 1 calc R . . . .
H00B H 0.368681 0.489186 0.470552 0.019 Uiso 1 1 calc R . . . .
C00J C 0.31807(10) 0.77221(15) 0.76667(7) 0.0180(4) Uani 1 1 d . . . . .
H00J H 0.286396 0.841552 0.763513 0.022 Uiso 1 1 calc R . . . .
C00K C 0.39197(10) 0.77167(15) 0.80065(7) 0.0198(4) Uani 1 1 d . . . . .
H00K H 0.411278 0.841870 0.820381 0.024 Uiso 1 1 calc R . . . .
C00L C 0.29080(9) 0.66939(14) 0.73712(7) 0.0145(3) Uani 1 1 d . . . . .
C00M C 0.24231(9) 0.40057(14) 0.58028(7) 0.0153(3) Uani 1 1 d . . . . .
C00N C 0.35487(10) 0.89738(15) 0.57244(7) 0.0176(4) Uani 1 1 d . . . . .
H00N H 0.390943 0.889344 0.546123 0.021 Uiso 1 1 calc R . . . .
C00O C 0.12132(9) 0.51475(15) 0.56389(7) 0.0162(3) Uani 1 1 d . . . . .
H00O H 0.095027 0.588771 0.563468 0.019 Uiso 1 1 calc R . . . .
C00P C 0.40986(10) 0.56796(15) 0.77672(7) 0.0179(4) Uani 1 1 d . . . . .
H00P H 0.440896 0.497954 0.780603 0.022 Uiso 1 1 calc R . . . .
C00Q C 0.19704(10) 0.29812(15) 0.56754(7) 0.0200(4) Uani 1 1 d . . . . .
H00Q H 0.222553 0.223328 0.569225 0.024 Uiso 1 1 calc R . . . .
C00R C 0.36506(11) 0.32404(14) 0.64216(7) 0.0196(4) Uani 1 1 d . . . . .
H00R H 0.333636 0.295594 0.668900 0.023 Uiso 1 1 calc R . . . .
C00S C 0.07782(10) 0.41246(16) 0.55053(7) 0.0199(4) Uani 1 1 d . . . . .
H00S H 0.022087 0.416740 0.540015 0.024 Uiso 1 1 calc R . . . .
C00T C 0.34730(10) 1.00413(15) 0.60004(7) 0.0214(4) Uani 1 1 d . . . . .
H00T H 0.379342 1.069361 0.593188 0.026 Uiso 1 1 calc R . . . .
C00U C 0.11555(10) 0.30374(16) 0.55248(7) 0.0216(4) Uani 1 1 d . . . . .
H00U H 0.085755 0.233388 0.543554 0.026 Uiso 1 1 calc R . . . .
C00V C 0.29329(11) 1.01701(15) 0.63772(7) 0.0221(4) Uani 1 1 d . . . . .
H00V H 0.289055 1.091220 0.655977 0.027 Uiso 1 1 calc R . . . .
C00W C 0.44594(11) 0.30222(15) 0.65196(8) 0.0229(4) Uani 1 1 d . . . . .
H00W H 0.469616 0.260598 0.685594 0.028 Uiso 1 1 calc R . . . .
C00X C 0.49160(10) 0.34133(16) 0.61256(8) 0.0235(4) Uani 1 1 d . . . . .
H00X H 0.546479 0.324436 0.618394 0.028 Uiso 1 1 calc R . . . .
C00Y C 0.51890(10) 0.67216(17) 0.84398(8) 0.0246(4) Uani 1 1 d . . . . .
H00C H 0.553631 0.725600 0.826972 0.037 Uiso 1 1 calc GR . . . .
H00D H 0.541326 0.592227 0.846609 0.037 Uiso 1 1 calc GR . . . .
H00G H 0.513897 0.700118 0.882729 0.037 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
S001 O002 1.4265(12) . ?
S001 O003 1.4301(12) . ?
S001 N005 1.7070(13) . ?
S001 C00L 1.7544(16) . ?
O004 C00C 1.222(2) . ?
N005 C008 1.425(2) . ?
N005 C00B 1.422(2) . ?
C006 C00B 1.479(2) . ?
C006 C00M 1.402(2) . ?
C006 C00O 1.404(2) . ?
C007 C009 1.456(2) . ?
C007 C00B 1.376(2) . ?
C007 C00C 1.481(2) . ?
C008 C009 1.394(2) . ?
C008 C00H 1.389(2) . ?
C009 C00N 1.399(2) . ?
C00A C00D 1.400(2) . ?
C00A C00M 1.488(2) . ?
C00A C00R 1.398(2) . ?
C00C C00I 1.517(2) . ?
C00D C00F 1.395(2) . ?
C00D C00I 1.512(2) . ?
C00E H00E 0.9500 . ?
C00E C00L 1.393(2) . ?
C00E C00P 1.385(2) . ?
C00F H00F 0.9500 . ?
C00F C00X 1.389(3) . ?
C00G C00K 1.398(2) . ?
C00G C00P 1.396(2) . ?
C00G C00Y 1.504(2) . ?
C00H H00H 0.9500 . ?
C00H C00V 1.390(2) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00J H00J 0.9500 . ?
C00J C00K 1.383(2) . ?
C00J C00L 1.393(2) . ?
C00K H00K 0.9500 . ?
C00M C00Q 1.399(2) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.386(2) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.384(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.388(2) . ?
C00R H00R 0.9500 . ?
C00R C00W 1.393(3) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.386(3) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.393(3) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00X 1.382(3) . ?
C00X H00X 0.9500 . ?
C00Y H00C 0.9800 . ?
C00Y H00D 0.9800 . ?
C00Y H00G 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
O002 S001 O003 120.42(7) . . ?
O002 S001 N005 107.23(7) . . ?
O002 S001 C00L 109.34(7) . . ?
O003 S001 N005 105.51(7) . . ?
O003 S001 C00L 109.04(7) . . ?
N005 S001 C00L 104.01(7) . . ?
C008 N005 S001 117.05(10) . . ?
C00B N005 S001 121.98(11) . . ?
C00B N005 C008 107.65(12) . . ?
C00M C006 C00B 123.79(14) . . ?
C00M C006 C00O 119.51(14) . . ?
C00O C006 C00B 116.69(14) . . ?
C009 C007 C00C 122.65(14) . . ?
C00B C007 C009 107.85(14) . . ?
C00B C007 C00C 129.40(15) . . ?
C009 C008 N005 108.10(14) . . ?
C00H C008 N005 129.14(15) . . ?
C00H C008 C009 122.75(15) . . ?
C008 C009 C007 107.54(14) . . ?
C008 C009 C00N 119.30(15) . . ?
C00N C009 C007 133.16(15) . . ?
C00D C00A C00M 119.98(14) . . ?
C00R C00A C00D 119.23(15) . . ?
C00R C00A C00M 120.61(15) . . ?
N005 C00B C006 118.29(13) . . ?
C007 C00B N005 108.85(13) . . ?
C007 C00B C006 131.75(14) . . ?
O004 C00C C007 120.05(15) . . ?
O004 C00C C00I 120.12(15) . . ?
C007 C00C C00I 119.75(14) . . ?
C00A C00D C00I 120.39(14) . . ?
C00F C00D C00A 119.27(15) . . ?
C00F C00D C00I 120.34(15) . . ?
C00L C00E H00E 120.5 . . ?
C00P C00E H00E 120.5 . . ?
C00P C00E C00L 119.05(15) . . ?
C00D C00F H00F 119.5 . . ?
C00X C00F C00D 121.01(16) . . ?
C00X C00F H00F 119.5 . . ?
C00K C00G C00Y 120.01(15) . . ?
C00P C00G C00K 118.54(15) . . ?
C00P C00G C00Y 121.44(15) . . ?
C008 C00H H00H 121.6 . . ?
C008 C00H C00V 116.82(16) . . ?
C00V C00H H00H 121.6 . . ?
C00C C00I H00A 109.7 . . ?
C00C C00I H00B 109.7 . . ?
C00D C00I C00C 109.83(13) . . ?
C00D C00I H00A 109.7 . . ?
C00D C00I H00B 109.7 . . ?
H00A C00I H00B 108.2 . . ?
C00K C00J H00J 120.5 . . ?
C00K C00J C00L 118.92(15) . . ?
C00L C00J H00J 120.5 . . ?
C00G C00K H00K 119.3 . . ?
C00J C00K C00G 121.32(16) . . ?
C00J C00K H00K 119.3 . . ?
C00E C00L S001 119.05(12) . . ?
C00E C00L C00J 121.02(15) . . ?
C00J C00L S001 119.93(12) . . ?
C006 C00M C00A 123.37(14) . . ?
C00Q C00M C006 118.79(15) . . ?
C00Q C00M C00A 117.80(14) . . ?
C009 C00N H00N 120.7 . . ?
C00T C00N C009 118.69(16) . . ?
C00T C00N H00N 120.7 . . ?
C006 C00O H00O 119.7 . . ?
C00S C00O C006 120.69(15) . . ?
C00S C00O H00O 119.7 . . ?
C00E C00P C00G 121.12(16) . . ?
C00E C00P H00P 119.4 . . ?
C00G C00P H00P 119.4 . . ?
C00M C00Q H00Q 119.4 . . ?
C00U C00Q C00M 121.23(16) . . ?
C00U C00Q H00Q 119.4 . . ?
C00A C00R H00R 119.6 . . ?
C00W C00R C00A 120.84(16) . . ?
C00W C00R H00R 119.6 . . ?
C00O C00S H00S 120.0 . . ?
C00O C00S C00U 120.02(15) . . ?
C00U C00S H00S 120.0 . . ?
C00N C00T H00T 119.6 . . ?
C00N C00T C00V 120.84(16) . . ?
C00V C00T H00T 119.6 . . ?
C00Q C00U H00U 120.1 . . ?
C00S C00U C00Q 119.72(16) . . ?
C00S C00U H00U 120.1 . . ?
C00H C00V C00T 121.57(16) . . ?
C00H C00V H00V 119.2 . . ?
C00T C00V H00V 119.2 . . ?
C00R C00W H00W 120.1 . . ?
C00X C00W C00R 119.75(16) . . ?
C00X C00W H00W 120.1 . . ?
C00F C00X H00X 120.1 . . ?
C00W C00X C00F 119.85(16) . . ?
C00W C00X H00X 120.1 . . ?
C00G C00Y H00C 109.5 . . ?
C00G C00Y H00D 109.5 . . ?
C00G C00Y H00G 109.5 . . ?
H00C C00Y H00D 109.5 . . ?
H00C C00Y H00G 109.5 . . ?
H00D C00Y H00G 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_su_4_58p_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2034272'
loop_
_audit_author_name
_audit_author_address
'Sandip Kundu'
;Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H21 N O2 S'
_chemical_formula_sum            'C29 H21 N O2 S'
_chemical_formula_weight         447.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5406(7)
_cell_length_b                   10.0271(8)
_cell_length_c                   13.9349(11)
_cell_angle_alpha                89.172(4)
_cell_angle_beta                 79.068(4)
_cell_angle_gamma                66.547(3)
_cell_volume                     1072.43(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      66.81
_cell_measurement_theta_min      5.84
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1322 before and 0.0958 after correction. The Ratio of minimum to maximum transmission is 0.6286. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11582
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        66.825
_diffrn_reflns_theta_max         66.825
_diffrn_reflns_theta_min         5.839
_diffrn_ambient_temperature      116.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3425
_reflns_number_total             3659
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.058
_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)+(0.1062P)²+1.0379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C8(H8), C28(H28), C27(H27), C5(H5), C14(H14), C9(H9),
 C2(H2), C24(H24), C17(H17), C25(H25), C20(H20), C18(H18), C12(H12), C13(H13),
 C3(H3), C19(H19)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.32526(9) 0.96230(7) 0.80281(5) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.2693(3) 1.1155(2) 0.79559(17) 0.0310(5) Uani 1 1 d . . . . .
O1 O 0.2053(3) 0.9033(2) 0.84840(16) 0.0291(5) Uani 1 1 d . . . . .
N1 N 0.4005(3) 0.8881(3) 0.68686(18) 0.0228(6) Uani 1 1 d . . . . .
C22 C 0.4402(4) 0.7373(3) 0.6645(2) 0.0210(6) Uani 1 1 d . . . . .
C15 C 0.5252(4) 0.4459(3) 0.7559(2) 0.0232(6) Uani 1 1 d . . . . .
C16 C 0.3562(4) 0.5325(3) 0.7259(2) 0.0237(6) Uani 1 1 d . . . . .
C1 C 0.5364(4) 0.9195(3) 0.6283(2) 0.0226(6) Uani 1 1 d . . . . .
C10 C 0.6874(4) 0.3851(3) 0.6904(2) 0.0231(6) Uani 1 1 d . . . . .
C11 C 0.8328(4) 0.2930(3) 0.7261(2) 0.0275(7) Uani 1 1 d . . . . .
H11 H 0.941802 0.249270 0.681968 0.033 Uiso 1 1 calc R . . . .
C7 C 0.5885(4) 0.6800(3) 0.5948(2) 0.0214(6) Uani 1 1 d . . . . .
C21 C 0.3108(4) 0.6738(3) 0.6931(2) 0.0227(6) Uani 1 1 d . . . . .
C4 C 0.8198(4) 0.9219(3) 0.4973(2) 0.0272(7) Uani 1 1 d . . . . .
H4 H 0.916872 0.924941 0.452437 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6707(4) 0.5367(3) 0.5427(2) 0.0249(6) Uani 1 1 d . . . . .
H8 H 0.696621 0.533168 0.473204 0.030 Uiso 1 1 calc R . . . .
C6 C 0.6498(4) 0.7942(3) 0.5706(2) 0.0215(6) Uani 1 1 d . . . . .
C28 C 0.5734(4) 0.7519(3) 0.8801(2) 0.0268(7) Uani 1 1 d . . . . .
H28 H 0.514728 0.691811 0.870160 0.032 Uiso 1 1 calc R . . . .
C27 C 0.7220(4) 0.6974(3) 0.9190(2) 0.0293(7) Uani 1 1 d . . . . .
H27 H 0.765523 0.598898 0.935854 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7939(4) 0.7943(3) 0.5031(2) 0.0253(7) Uani 1 1 d . . . . .
H5 H 0.871244 0.709466 0.462706 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5176(4) 0.4145(3) 0.8546(2) 0.0263(7) Uani 1 1 d . . . . .
H14 H 0.408886 0.455025 0.899294 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5108(4) 0.8960(3) 0.8556(2) 0.0253(6) Uani 1 1 d . . . . .
C9 C 0.7129(4) 0.4094(3) 0.5846(2) 0.0245(6) Uani 1 1 d . . . . .
H9 H 0.765617 0.324333 0.541173 0.029 Uiso 1 1 calc R . . . .
C2 C 0.5614(4) 1.0484(3) 0.6231(2) 0.0284(7) Uani 1 1 d . . . . .
H2 H 0.484057 1.133583 0.663196 0.034 Uiso 1 1 calc R . . . .
C24 C 0.5956(4) 0.9855(3) 0.8700(2) 0.0271(7) Uani 1 1 d . . . . .
H24 H 0.552546 1.083878 0.852941 0.033 Uiso 1 1 calc R . . . .
C17 C 0.2294(4) 0.4739(3) 0.7410(2) 0.0275(7) Uani 1 1 d . . . . .
H17 H 0.258978 0.378143 0.762535 0.033 Uiso 1 1 calc R . . . .
C25 C 0.7435(4) 0.9279(3) 0.9094(2) 0.0306(7) Uani 1 1 d . . . . .
H25 H 0.801618 0.988230 0.919934 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1399(4) 0.7527(3) 0.6798(2) 0.0264(7) Uani 1 1 d . . . . .
H20 H 0.107702 0.849089 0.659287 0.032 Uiso 1 1 calc R . . . .
C18 C 0.0636(4) 0.5516(4) 0.7254(2) 0.0302(7) Uani 1 1 d . . . . .
H18 H -0.019144 0.508992 0.734721 0.036 Uiso 1 1 calc R . . . .
C26 C 0.8093(4) 0.7845(4) 0.9341(2) 0.0310(7) Uani 1 1 d . . . . .
C12 C 0.8228(4) 0.2637(3) 0.8240(2) 0.0297(7) Uani 1 1 d . . . . .
H12 H 0.923935 0.201457 0.846496 0.036 Uiso 1 1 calc R . . . .
C13 C 0.6650(4) 0.3257(3) 0.8884(2) 0.0293(7) Uani 1 1 d . . . . .
H13 H 0.657282 0.307480 0.955867 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7056(4) 1.0459(3) 0.5562(2) 0.0309(7) Uani 1 1 d . . . . .
H3 H 0.726989 1.132008 0.550467 0.037 Uiso 1 1 calc R . . . .
C19 C 0.0181(4) 0.6929(4) 0.6960(2) 0.0287(7) Uani 1 1 d . . . . .
H19 H -0.097146 0.748333 0.686989 0.034 Uiso 1 1 calc R . . . .
C29 C 0.9738(5) 0.7215(4) 0.9738(3) 0.0384(8) Uani 1 1 d . . . . .
H29A H 0.950065 0.683716 1.037692 0.058 Uiso 1 1 calc GR . . . .
H29B H 1.016217 0.797586 0.981217 0.058 Uiso 1 1 calc GR . . . .
H29C H 1.062435 0.642131 0.928367 0.058 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 1.424(2) . ?
S1 O1 1.424(2) . ?
S1 N1 1.685(3) . ?
S1 C23 1.756(3) . ?
N1 C22 1.436(4) . ?
N1 C1 1.428(4) . ?
C22 C7 1.360(4) . ?
C22 C21 1.473(4) . ?
C15 C16 1.494(4) . ?
C15 C10 1.410(4) . ?
C15 C14 1.401(4) . ?
C16 C21 1.406(4) . ?
C16 C17 1.408(4) . ?
C1 C6 1.389(4) . ?
C1 C2 1.390(4) . ?
C10 C11 1.397(4) . ?
C10 C9 1.479(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C7 C8 1.455(4) . ?
C7 C6 1.449(4) . ?
C21 C20 1.403(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C4 C3 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.339(4) . ?
C6 C5 1.400(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.380(4) . ?
C28 C23 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.395(5) . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.386(4) . ?
C23 C24 1.396(4) . ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(5) . ?
C26 C29 1.502(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 O1 120.19(13) . . ?
O2 S1 N1 105.82(13) . . ?
O2 S1 C23 109.57(14) . . ?
O1 S1 N1 106.82(12) . . ?
O1 S1 C23 109.36(14) . . ?
N1 S1 C23 103.76(13) . . ?
C22 N1 S1 121.25(19) . . ?
C1 N1 S1 117.58(19) . . ?
C1 N1 C22 106.7(2) . . ?
N1 C22 C21 122.2(2) . . ?
C7 C22 N1 109.4(2) . . ?
C7 C22 C21 126.2(3) . . ?
C10 C15 C16 124.2(3) . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 C10 118.6(3) . . ?
C21 C16 C15 124.0(3) . . ?
C21 C16 C17 118.4(3) . . ?
C17 C16 C15 117.2(3) . . ?
C6 C1 N1 107.9(2) . . ?
C6 C1 C2 122.2(3) . . ?
C2 C1 N1 129.9(3) . . ?
C15 C10 C9 123.9(3) . . ?
C11 C10 C15 118.6(3) . . ?
C11 C10 C9 117.4(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 H11 119.0 . . ?
C22 C7 C8 129.5(3) . . ?
C22 C7 C6 107.7(3) . . ?
C6 C7 C8 122.6(3) . . ?
C16 C21 C22 122.1(3) . . ?
C20 C21 C22 118.7(3) . . ?
C20 C21 C16 119.0(3) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C7 C8 H8 117.3 . . ?
C9 C8 C7 125.5(3) . . ?
C9 C8 H8 117.3 . . ?
C1 C6 C7 108.2(3) . . ?
C1 C6 C5 120.5(3) . . ?
C5 C6 C7 131.2(3) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C23 119.1(3) . . ?
C23 C28 H28 120.5 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.1(3) . . ?
C26 C27 H27 119.5 . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
C28 C23 S1 118.5(2) . . ?
C28 C23 C24 121.0(3) . . ?
C24 C23 S1 120.4(2) . . ?
C10 C9 H9 116.1 . . ?
C8 C9 C10 127.9(3) . . ?
C8 C9 H9 116.1 . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.4(3) . . ?
C3 C2 H2 121.8 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.1 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.7(3) . . ?
C26 C25 H25 119.2 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C27 C26 C29 120.2(3) . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 C29 121.2(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3 118.9 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_su_5_142_2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2034274'
loop_
_audit_author_name
_audit_author_address
'Sandip Kundu'
;Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 N O4 S'
_chemical_formula_sum            'C30 H23 N O4 S'
_chemical_formula_weight         493.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.6739(9)
_cell_length_b                   16.317(3)
_cell_length_c                   12.1213(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.725(12)
_cell_angle_gamma                90
_cell_volume                     2359.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      72.32
_cell_measurement_theta_min      4.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1107 before and 0.0732 after correction. The Ratio of minimum to maximum transmission is 0.8702. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35390
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.464
_diffrn_reflns_theta_min         3.705
_diffrn_ambient_temperature      102.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4317
_reflns_number_total             4631
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         -0.557
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.079
_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)+(0.0514P)²+1.9522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1174
_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 Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C25(H25), C20(H20), C19(H19), C14(H14), C5(H5), C29(H29), C18(H18),
 C4(H4), C11(H11), C26(H26), C17(H17), C28(H28), C13(H13), C12(H12)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_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 0.90837(3) 0.53360(3) 0.67898(4) 0.01695(13) Uani 1 1 d . . . . .
O4 O 0.91608(11) 0.60583(8) 0.74790(11) 0.0204(3) Uani 1 1 d . . . . .
O3 O 0.96117(11) 0.53020(8) 0.59232(12) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.43566(11) 0.40483(8) 0.59573(12) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.78632(12) 0.31113(9) 0.32023(12) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.76986(12) 0.51613(9) 0.60652(13) 0.0169(3) Uani 1 1 d . . . . .
C16 C 0.67356(15) 0.61527(11) 0.83160(16) 0.0191(4) Uani 1 1 d . . . . .
C1 C 0.73950(15) 0.44427(10) 0.53542(15) 0.0166(4) Uani 1 1 d . . . . .
C22 C 0.68803(15) 0.52787(11) 0.66278(15) 0.0162(4) Uani 1 1 d . . . . .
C7 C 0.61089(15) 0.46523(11) 0.62945(16) 0.0172(4) Uani 1 1 d . . . . .
C24 C 0.94884(15) 0.44852(11) 0.77252(16) 0.0184(4) Uani 1 1 d . . . . .
C8 C 0.50430(15) 0.45525(11) 0.65213(16) 0.0195(4) Uani 1 1 d . . . . .
C21 C 0.68568(14) 0.60714(11) 0.72098(16) 0.0172(4) Uani 1 1 d . . . . .
C6 C 0.64227(15) 0.41200(11) 0.54975(16) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.78933(16) 0.41034(11) 0.46008(16) 0.0205(4) Uani 1 1 d . . . . .
H2 H 0.855033 0.433211 0.451435 0.025 Uiso 1 1 calc R . . . .
C25 C 0.92345(16) 0.44853(12) 0.87562(17) 0.0219(4) Uani 1 1 d . . . . .
H25 H 0.886691 0.494186 0.895155 0.026 Uiso 1 1 calc R . . . .
C20 C 0.69586(15) 0.67784(11) 0.65918(17) 0.0191(4) Uani 1 1 d . . . . .
H20 H 0.704996 0.672437 0.584883 0.023 Uiso 1 1 calc R . . . .
C15 C 0.66324(16) 0.54412(12) 0.90439(16) 0.0202(4) Uani 1 1 d . . . . .
C19 C 0.69281(15) 0.75522(11) 0.70473(17) 0.0212(4) Uani 1 1 d . . . . .
H19 H 0.699302 0.802438 0.661616 0.025 Uiso 1 1 calc R . . . .
C10 C 0.57172(16) 0.49090(12) 0.86464(16) 0.0204(4) Uani 1 1 d . . . . .
C9 C 0.48167(15) 0.50467(12) 0.74708(17) 0.0214(4) Uani 1 1 d . . . . .
H9A H 0.407984 0.488823 0.751982 0.026 Uiso 1 1 calc R . . . .
H9B H 0.478571 0.563611 0.726861 0.026 Uiso 1 1 calc R . . . .
C3 C 0.73767(16) 0.34064(11) 0.39750(16) 0.0218(4) Uani 1 1 d . . . . .
C14 C 0.74253(17) 0.53238(12) 1.01635(17) 0.0234(4) Uani 1 1 d . . . . .
H14 H 0.803611 0.569374 1.044797 0.028 Uiso 1 1 calc R . . . .
C5 C 0.59378(16) 0.34148(11) 0.48706(16) 0.0210(4) Uani 1 1 d . . . . .
H5 H 0.528316 0.318320 0.495871 0.025 Uiso 1 1 calc R . . . .
C29 C 1.00208(16) 0.38180(12) 0.74172(18) 0.0231(4) Uani 1 1 d . . . . .
H29 H 1.019297 0.382281 0.671278 0.028 Uiso 1 1 calc R . . . .
C18 C 0.68021(17) 0.76370(12) 0.81395(18) 0.0255(4) Uani 1 1 d . . . . .
H18 H 0.678053 0.816641 0.845741 0.031 Uiso 1 1 calc R . . . .
C4 C 0.64235(16) 0.30594(11) 0.41214(16) 0.0220(4) Uani 1 1 d . . . . .
H4 H 0.610673 0.257600 0.370348 0.026 Uiso 1 1 calc R . . . .
C11 C 0.56299(18) 0.42581(12) 0.93553(18) 0.0256(4) Uani 1 1 d . . . . .
H11 H 0.501286 0.389218 0.908533 0.031 Uiso 1 1 calc R . . . .
C26 C 0.95233(17) 0.38132(12) 0.94938(18) 0.0257(4) Uani 1 1 d . . . . .
H26 H 0.935924 0.381276 1.020285 0.031 Uiso 1 1 calc R . . . .
C17 C 0.67084(16) 0.69433(12) 0.87580(18) 0.0246(4) Uani 1 1 d . . . . .
H17 H 0.662329 0.700500 0.950275 0.029 Uiso 1 1 calc R . . . .
C28 C 1.02927(17) 0.31468(12) 0.81663(19) 0.0277(4) Uani 1 1 d . . . . .
H28 H 1.064884 0.268662 0.796386 0.033 Uiso 1 1 calc R . . . .
C27 C 1.00546(17) 0.31336(12) 0.92073(19) 0.0277(5) Uani 1 1 d . . . . .
C13 C 0.73278(18) 0.46746(13) 1.08589(18) 0.0290(5) Uani 1 1 d . . . . .
H13 H 0.787255 0.459747 1.161331 0.035 Uiso 1 1 calc R . . . .
C12 C 0.64329(19) 0.41383(13) 1.04500(18) 0.0294(5) Uani 1 1 d . . . . .
H12 H 0.636907 0.368782 1.092005 0.035 Uiso 1 1 calc R . . . .
C23 C 0.73751(18) 0.23931(13) 0.25466(19) 0.0309(5) Uani 1 1 d . . . . .
H23A H 0.779157 0.224493 0.202580 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.659164 0.250397 0.207850 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.740860 0.193949 0.308730 0.046 Uiso 1 1 calc GR . . . .
C30 C 1.0343(2) 0.24067(14) 1.0020(2) 0.0389(6) Uani 1 1 d . . . . .
H30A H 1.074233 0.259369 1.082150 0.058 Uiso 1 1 calc GR . . . .
H30B H 1.082121 0.202897 0.977269 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.965283 0.212457 0.999609 0.058 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 O4 1.4287(13) . ?
S1 O3 1.4244(14) . ?
S1 N1 1.7011(15) . ?
S1 C24 1.7560(19) . ?
O1 C8 1.225(2) . ?
O2 C3 1.371(2) . ?
O2 C23 1.434(2) . ?
N1 C1 1.429(2) . ?
N1 C22 1.433(2) . ?
C16 C21 1.407(3) . ?
C16 C15 1.490(3) . ?
C16 C17 1.402(3) . ?
C1 C6 1.404(3) . ?
C1 C2 1.389(3) . ?
C22 C7 1.377(2) . ?
C22 C21 1.478(2) . ?
C7 C8 1.476(3) . ?
C7 C6 1.451(3) . ?
C24 C25 1.392(3) . ?
C24 C29 1.396(3) . ?
C8 C9 1.510(3) . ?
C21 C20 1.405(3) . ?
C6 C5 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(3) . ?
C15 C10 1.398(3) . ?
C15 C14 1.403(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(3) . ?
C10 C9 1.512(3) . ?
C10 C11 1.394(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 C4 1.399(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(3) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(3) . ?
C17 H17 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.393(3) . ?
C27 C30 1.506(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 N1 107.17(8) . . ?
O4 S1 C24 109.10(8) . . ?
O3 S1 O4 120.46(8) . . ?
O3 S1 N1 105.81(8) . . ?
O3 S1 C24 109.74(9) . . ?
N1 S1 C24 103.09(8) . . ?
C3 O2 C23 117.16(16) . . ?
C1 N1 S1 118.02(12) . . ?
C1 N1 C22 107.80(14) . . ?
C22 N1 S1 121.21(12) . . ?
C21 C16 C15 123.41(16) . . ?
C17 C16 C21 118.41(17) . . ?
C17 C16 C15 118.19(17) . . ?
C6 C1 N1 107.58(15) . . ?
C2 C1 N1 129.35(17) . . ?
C2 C1 C6 123.02(17) . . ?
N1 C22 C21 118.57(15) . . ?
C7 C22 N1 108.49(15) . . ?
C7 C22 C21 131.50(17) . . ?
C22 C7 C8 129.12(17) . . ?
C22 C7 C6 108.22(16) . . ?
C6 C7 C8 122.13(16) . . ?
C25 C24 S1 118.29(14) . . ?
C25 C24 C29 121.28(18) . . ?
C29 C24 S1 120.40(15) . . ?
O1 C8 C7 119.51(17) . . ?
O1 C8 C9 120.16(17) . . ?
C7 C8 C9 120.29(16) . . ?
C16 C21 C22 124.31(16) . . ?
C20 C21 C16 119.35(16) . . ?
C20 C21 C22 116.34(16) . . ?
C1 C6 C7 107.89(15) . . ?
C5 C6 C1 118.91(17) . . ?
C5 C6 C7 133.16(18) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.52(17) . . ?
C3 C2 H2 121.7 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.28(18) . . ?
C26 C25 H25 120.4 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.09(17) . . ?
C19 C20 H20 119.5 . . ?
C10 C15 C16 120.54(17) . . ?
C10 C15 C14 119.26(18) . . ?
C14 C15 C16 120.12(17) . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.84(18) . . ?
C18 C19 H19 120.1 . . ?
C15 C10 C9 120.47(17) . . ?
C11 C10 C15 119.35(18) . . ?
C11 C10 C9 120.17(17) . . ?
C8 C9 C10 111.22(15) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O2 C3 C2 114.80(17) . . ?
O2 C3 C4 123.46(17) . . ?
C4 C3 C2 121.73(17) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.76(19) . . ?
C13 C14 H14 119.6 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.27(18) . . ?
C4 C5 H5 120.4 . . ?
C24 C29 H29 120.8 . . ?
C28 C29 C24 118.38(19) . . ?
C28 C29 H29 120.8 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.45(18) . . ?
C17 C18 H18 120.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.51(17) . . ?
C5 C4 H4 119.7 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.80(19) . . ?
C12 C11 H11 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.77(19) . . ?
C27 C26 H26 119.6 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.86(18) . . ?
C18 C17 H17 119.1 . . ?
C29 C28 H28 119.3 . . ?
C29 C28 C27 121.48(19) . . ?
C27 C28 H28 119.3 . . ?
C26 C27 C30 119.5(2) . . ?
C28 C27 C26 118.80(19) . . ?
C28 C27 C30 121.7(2) . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.08(19) . . ?
C13 C12 H12 120.0 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_su_5_22re1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2034271'
loop_
_audit_author_name
_audit_author_address
'Sandip Kundu'
;Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H25 N O4 S), C4 H8 O2'
_chemical_formula_sum            'C64 H58 N2 O10 S2'
_chemical_formula_weight         1079.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.748(3)
_cell_length_b                   14.050(5)
_cell_length_c                   22.585(8)
_cell_angle_alpha                97.243(9)
_cell_angle_beta                 100.218(5)
_cell_angle_gamma                97.968(9)
_cell_volume                     2673.0(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.13
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1525 before and 0.0880 after correction. The Ratio of minimum to maximum transmission is 0.7572. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63419
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        62.501
_diffrn_reflns_theta_max         62.501
_diffrn_reflns_theta_min         2.012
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7251
_reflns_number_total             8479
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0077(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.079
_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)+(0.0594P)²+2.9283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H45), C8(H013)
2.b Secondary CH2 refined with riding coordinates:
 C39(H44A,H44B), C9(H01A,H01B), C025(H02G,H02H)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H33), C35(H36), C54(H55), C5(H00X), C49(H51), C57(H58), C50(H50),
 C55(H56), C20(H018), C14(H019), C44(H49), C47(H53), C11(H01E), C29(H01F),
 C58(H60), C2(H01H), C19(H01J), C17(H01K), C28(H01L), C13(H01M), C18(H01O),
 C48(H52), C4(H01R), C42(H47), C25(H01U), C34(H37), C43(H48), C12(H01Z),
 C26(H021), C41(H46)
2.d Idealised Me refined as rotating group:
 C52(H31A,H31B,H31C), C0aa(H01C,H01D,H01G), C59(H59A,H59B,H59C), C23(H02A,H02B,
 H02C), C30(H02D,H02E,H02F), C026(H02I,H02J,H02K)
2.e Idealised tetrahedral OH refined as rotating group:
 O6(H2), O2(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S -0.14767(9) 0.20023(6) 0.53767(4) 0.0371(2) Uani 1 1 d . . . . .
S1 S 0.34157(10) 0.65191(6) 0.94581(4) 0.0420(3) Uani 1 1 d . . . . .
O4 O -0.1764(3) 0.20880(17) 0.47447(10) 0.0415(6) Uani 1 1 d . . . . .
O2 O 0.0708(3) 0.55160(15) 0.73116(10) 0.0403(6) Uani 1 1 d . . . . .
H2 H 0.131177 0.587194 0.714916 0.060 Uiso 1 1 calc GR . . . .
O3 O -0.2707(3) 0.15517(16) 0.56378(10) 0.0412(6) Uani 1 1 d . . . . .
O8 O 0.2404(3) 0.71727(17) 0.96358(11) 0.0446(6) Uani 1 1 d . . . . .
O5 O 0.2538(3) 0.70954(18) 0.68426(11) 0.0473(6) Uani 1 1 d . . . . .
H5 H 0.296889 0.709552 0.653851 0.071 Uiso 1 1 calc GR . . . .
O1 O 0.2716(3) 0.46098(18) 0.45385(11) 0.0479(6) Uani 1 1 d . . . . .
O6 O 0.7040(3) 0.4186(2) 0.83640(12) 0.0570(7) Uani 1 1 d . . . . .
O7 O 0.3172(3) 0.55402(17) 0.95747(12) 0.0519(7) Uani 1 1 d . . . . .
N2 N -0.0919(3) 0.31501(18) 0.57543(12) 0.0338(6) Uani 1 1 d . . . . .
N1 N 0.3274(3) 0.64317(19) 0.87042(12) 0.0381(7) Uani 1 1 d . . . . .
O00D O 0.5078(3) 0.7340(2) 0.62366(13) 0.0668(8) Uani 1 1 d . . . . .
O00E O 0.6954(3) 0.8319(2) 0.59576(12) 0.0695(9) Uani 1 1 d . . . . .
C39 C -0.0782(4) 0.3354(2) 0.64107(14) 0.0330(7) Uani 1 1 d . . . . .
C35 C 0.1357(4) 0.4205(2) 0.61627(15) 0.0356(7) Uani 1 1 d . . . . .
C34 C 0.0427(4) 0.3704(2) 0.56147(15) 0.0353(7) Uani 1 1 d . . . . .
C45 C 0.1151(4) 0.4554(2) 0.72870(15) 0.0390(8) Uani 1 1 d . . . . .
H45 H 0.232640 0.463066 0.738557 0.047 Uiso 1 1 calc R . . . .
C38 C 0.0573(4) 0.3986(2) 0.66514(15) 0.0357(7) Uani 1 1 d . . . . .
C00K C 0.3374(4) 0.9368(2) 0.85825(15) 0.0387(8) Uani 1 1 d . . . . .
C44 C 0.0503(4) 0.4120(2) 0.77949(15) 0.0406(8) Uani 1 1 d . . . . .
H44A H 0.107365 0.449781 0.819127 0.049 Uiso 1 1 calc R . . . .
H44B H -0.062012 0.418904 0.775361 0.049 Uiso 1 1 calc R . . . .
C33 C 0.0798(4) 0.3803(2) 0.50484(15) 0.0381(8) Uani 1 1 d . . . . .
H33 H 0.014118 0.346687 0.467978 0.046 Uiso 1 1 calc R . . . .
C00N C 0.1852(4) 0.8752(3) 0.86109(15) 0.0402(8) Uani 1 1 d . . . . .
C00O C 0.3705(4) 0.7186(2) 0.78965(15) 0.0372(8) Uani 1 1 d . . . . .
C00P C 0.4632(4) 0.6407(2) 0.79350(15) 0.0386(8) Uani 1 1 d . . . . .
C40 C -0.2178(4) 0.3043(2) 0.66683(15) 0.0360(7) Uani 1 1 d . . . . .
C54 C 0.0173(4) 0.1430(2) 0.55458(15) 0.0353(7) Uani 1 1 d . . . . .
C00S C 0.1614(4) 0.7734(3) 0.84841(15) 0.0396(8) Uani 1 1 d . . . . .
C36 C 0.2758(4) 0.4813(2) 0.61504(16) 0.0404(8) Uani 1 1 d . . . . .
H36 H 0.341126 0.515662 0.651796 0.048 Uiso 1 1 calc R . . . .
C32 C 0.2188(4) 0.4424(2) 0.50547(16) 0.0405(8) Uani 1 1 d . . . . .
C55 C 0.1069(4) 0.1240(3) 0.51100(16) 0.0428(8) Uani 1 1 d . . . . .
H55 H 0.081142 0.142644 0.471915 0.051 Uiso 1 1 calc R . . . .
C00W C 0.4390(4) 0.5964(2) 0.84317(16) 0.0396(8) Uani 1 1 d . . . . .
C00X C 0.5654(4) 0.6061(3) 0.75725(16) 0.0432(8) Uani 1 1 d . . . . .
H00X H 0.581701 0.634173 0.722282 0.052 Uiso 1 1 calc R . . . .
C51 C -0.5002(4) 0.2946(3) 0.65828(16) 0.0451(9) Uani 1 1 d . . . . .
H51 H -0.597642 0.308303 0.638072 0.054 Uiso 1 1 calc R . . . .
C00Z C 0.5376(4) 0.7052(2) 0.97603(15) 0.0401(8) Uani 1 1 d . . . . .
C58 C 0.1838(4) 0.0715(3) 0.62505(17) 0.0452(9) Uani 1 1 d . . . . .
H58 H 0.209344 0.053086 0.664196 0.054 Uiso 1 1 calc R . . . .
C011 C 0.2900(4) 0.7198(2) 0.83605(15) 0.0377(8) Uani 1 1 d . . . . .
C50 C -0.3631(4) 0.3240(2) 0.63830(16) 0.0393(8) Uani 1 1 d . . . . .
H50 H -0.367639 0.358352 0.604537 0.047 Uiso 1 1 calc R . . . .
C013 C 0.3582(4) 0.7729(2) 0.73702(15) 0.0395(8) Uani 1 1 d . . . . .
H013 H 0.465274 0.786310 0.727089 0.047 Uiso 1 1 calc R . . . .
C56 C 0.2357(4) 0.0770(2) 0.52573(17) 0.0439(8) Uani 1 1 d . . . . .
H56 H 0.296299 0.062324 0.495823 0.053 Uiso 1 1 calc R . . . .
C41 C -0.2110(4) 0.2553(2) 0.71770(15) 0.0378(8) Uani 1 1 d . . . . .
C42 C -0.0622(4) 0.2327(2) 0.75092(15) 0.0399(8) Uani 1 1 d . . . . .
C017 C 0.2989(4) 0.8687(3) 0.74656(15) 0.0424(8) Uani 1 1 d . . . . .
H01A H 0.186319 0.855985 0.749153 0.051 Uiso 1 1 calc R . . . .
H01B H 0.307405 0.902311 0.711009 0.051 Uiso 1 1 calc R . . . .
C018 C 0.0140(4) 0.7197(3) 0.84818(16) 0.0444(9) Uani 1 1 d . . . . .
H018 H -0.001960 0.650702 0.839352 0.053 Uiso 1 1 calc R . . . .
C019 C 0.4213(4) 0.9995(2) 0.90970(16) 0.0436(8) Uani 1 1 d . . . . .
H019 H 0.382042 1.002248 0.946381 0.052 Uiso 1 1 calc R . . . .
C43 C 0.0639(4) 0.3069(3) 0.77985(15) 0.0410(8) Uani 1 1 d . . . . .
C01B C 0.3906(4) 0.9345(2) 0.80392(16) 0.0411(8) Uani 1 1 d . . . . .
C49 C -0.0480(4) 0.1356(3) 0.75567(16) 0.0458(9) Uani 1 1 d . . . . .
H49 H -0.134882 0.085604 0.738147 0.055 Uiso 1 1 calc R . . . .
C53 C -0.3525(4) 0.2262(3) 0.73661(16) 0.0441(8) Uani 1 1 d . . . . .
H53 H -0.350166 0.192179 0.770475 0.053 Uiso 1 1 calc R . . . .
C01E C 0.5299(4) 0.9943(3) 0.80276(17) 0.0451(9) Uani 1 1 d . . . . .
H01E H 0.566957 0.993571 0.765656 0.054 Uiso 1 1 calc R . . . .
C01F C 0.5865(4) 0.8008(3) 0.97092(16) 0.0445(9) Uani 1 1 d . . . . .
H01F H 0.514805 0.837836 0.951793 0.053 Uiso 1 1 calc R . . . .
C60 C 0.0560(4) 0.1173(2) 0.61172(16) 0.0439(8) Uani 1 1 d . . . . .
H60 H -0.005238 0.131194 0.641528 0.053 Uiso 1 1 calc R . . . .
C01H C 0.5143(4) 0.5206(3) 0.86071(17) 0.0447(8) Uani 1 1 d . . . . .
H01H H 0.496118 0.491210 0.895013 0.054 Uiso 1 1 calc R . . . .
C57 C 0.2770(4) 0.0515(2) 0.58236(17) 0.0409(8) Uani 1 1 d . . . . .
C01J C -0.1092(4) 0.7663(3) 0.86075(17) 0.0491(9) Uani 1 1 d . . . . .
H01J H -0.209443 0.729541 0.859923 0.059 Uiso 1 1 calc R . . . .
C01K C 0.0606(4) 0.9204(3) 0.87487(17) 0.0468(9) Uani 1 1 d . . . . .
H01K H 0.076018 0.989257 0.884669 0.056 Uiso 1 1 calc R . . . .
C01L C 0.7435(4) 0.8421(3) 0.99437(17) 0.0510(9) Uani 1 1 d . . . . .
H01L H 0.779146 0.907702 0.990730 0.061 Uiso 1 1 calc R . . . .
C01M C 0.5622(4) 1.0586(3) 0.90848(17) 0.0461(9) Uani 1 1 d . . . . .
H01M H 0.619874 1.100393 0.944129 0.055 Uiso 1 1 calc R . . . .
C01N C 0.6180(4) 0.4905(3) 0.82476(17) 0.0460(9) Uani 1 1 d . . . . .
C01O C -0.0846(4) 0.8669(3) 0.87451(17) 0.0504(9) Uani 1 1 d . . . . .
H01O H -0.168012 0.899125 0.883737 0.060 Uiso 1 1 calc R . . . .
C31 C 0.1696(5) 0.4208(3) 0.39667(17) 0.0520(9) Uani 1 1 d . . . . .
H31A H 0.217774 0.441882 0.363470 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.068151 0.443428 0.395134 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.153189 0.349649 0.392257 0.078 Uiso 1 1 calc GR . . . .
C52 C -0.4955(4) 0.2455(3) 0.70726(17) 0.0480(9) Uani 1 1 d . . . . .
H52 H -0.589505 0.225034 0.720965 0.058 Uiso 1 1 calc R . . . .
C01R C 0.6410(4) 0.5311(3) 0.77341(16) 0.0465(9) Uani 1 1 d . . . . .
H01R H 0.709639 0.506766 0.749226 0.056 Uiso 1 1 calc R . . . .
C01S C 0.5233(4) 0.7225(3) 0.51876(16) 0.0479(9) Uani 1 1 d . . . . .
H01C H 0.609865 0.694791 0.504775 0.072 Uiso 1 1 calc GR . . . .
H01D H 0.498443 0.775273 0.496070 0.072 Uiso 1 1 calc GR . . . .
H01G H 0.430228 0.671853 0.511878 0.072 Uiso 1 1 calc GR . . . .
C47 C 0.2159(5) 0.1832(3) 0.81276(17) 0.0538(10) Uani 1 1 d . . . . .
H47 H 0.310993 0.166519 0.833024 0.065 Uiso 1 1 calc R . . . .
C01U C 0.6415(5) 0.6504(3) 1.00352(17) 0.0534(10) Uani 1 1 d . . . . .
H01U H 0.606648 0.584143 1.006023 0.064 Uiso 1 1 calc R . . . .
C37 C 0.3175(4) 0.4906(2) 0.56006(16) 0.0415(8) Uani 1 1 d . . . . .
H37 H 0.414045 0.529920 0.558867 0.050 Uiso 1 1 calc R . . . .
C01W C 0.8485(5) 0.7882(3) 1.02308(17) 0.0576(11) Uani 1 1 d . . . . .
C48 C 0.0901(5) 0.1111(3) 0.78535(17) 0.0523(10) Uani 1 1 d . . . . .
H48 H 0.098475 0.044784 0.786907 0.063 Uiso 1 1 calc R . . . .
C01Y C 0.5706(4) 0.7611(3) 0.58436(17) 0.0462(9) Uani 1 1 d . . . . .
C01Z C 0.6165(4) 1.0553(3) 0.85463(17) 0.0470(9) Uani 1 1 d . . . . .
H01Z H 0.712787 1.094522 0.853012 0.056 Uiso 1 1 calc R . . . .
C59 C 0.4204(4) 0.0028(3) 0.59820(18) 0.0505(9) Uani 1 1 d . . . . .
H59A H 0.499894 0.046478 0.629598 0.076 Uiso 1 1 calc GR . . . .
H59B H 0.464332 -0.011786 0.561715 0.076 Uiso 1 1 calc GR . . . .
H59C H 0.389378 -0.057780 0.613509 0.076 Uiso 1 1 calc GR . . . .
C021 C 0.7944(5) 0.6921(3) 1.02699(18) 0.0612(11) Uani 1 1 d . . . . .
H021 H 0.864916 0.654542 1.046356 0.073 Uiso 1 1 calc R . . . .
C46 C 0.2023(4) 0.2804(3) 0.81049(16) 0.0486(9) Uani 1 1 d . . . . .
H46 H 0.288385 0.329709 0.830047 0.058 Uiso 1 1 calc R . . . .
C023 C 0.6941(6) 0.3759(3) 0.8901(2) 0.0679(12) Uani 1 1 d . . . . .
H02A H 0.585521 0.344430 0.887741 0.102 Uiso 1 1 calc GR . . . .
H02B H 0.725669 0.426597 0.925927 0.102 Uiso 1 1 calc GR . . . .
H02C H 0.764299 0.327349 0.893321 0.102 Uiso 1 1 calc GR . . . .
C024 C 1.0171(5) 0.8337(4) 1.0482(2) 0.0816(16) Uani 1 1 d . . . . .
H02D H 1.035950 0.899064 1.037339 0.122 Uiso 1 1 calc GR . . . .
H02E H 1.086601 0.793660 1.031020 0.122 Uiso 1 1 calc GR . . . .
H02F H 1.038625 0.837997 1.092624 0.122 Uiso 1 1 calc GR . . . .
C025 C 0.7479(6) 0.8832(5) 0.6573(2) 0.0913(18) Uani 1 1 d . . . . .
H02G H 0.791643 0.951454 0.655695 0.110 Uiso 1 1 calc R . . . .
H02H H 0.655863 0.883941 0.677197 0.110 Uiso 1 1 calc R . . . .
C026 C 0.8588(7) 0.8437(6) 0.6920(3) 0.135(3) Uani 1 1 d . . . . .
H02I H 0.954171 0.847839 0.674699 0.202 Uiso 1 1 calc GR . . . .
H02J H 0.818124 0.775394 0.692794 0.202 Uiso 1 1 calc GR . . . .
H02K H 0.884062 0.879537 0.733620 0.202 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O4 1.428(2) . ?
S2 O3 1.427(2) . ?
S2 N2 1.689(3) . ?
S2 C54 1.755(3) . ?
S1 O8 1.430(2) . ?
S1 O7 1.427(3) . ?
S1 N1 1.673(3) . ?
S1 C00Z 1.752(4) . ?
O2 H2 0.8400 . ?
O2 C45 1.454(4) . ?
O5 H5 0.8400 . ?
O5 C013 1.472(4) . ?
O1 C32 1.369(4) . ?
O1 C31 1.432(4) . ?
O6 C01N 1.365(4) . ?
O6 C023 1.429(5) . ?
N2 C39 1.454(4) . ?
N2 C34 1.426(4) . ?
N1 C00W 1.433(4) . ?
N1 C011 1.445(4) . ?
O00D C01Y 1.198(4) . ?
O00E C01Y 1.335(5) . ?
O00E C025 1.447(5) . ?
C39 C38 1.359(5) . ?
C39 C40 1.479(4) . ?
C35 C34 1.397(5) . ?
C35 C38 1.442(5) . ?
C35 C36 1.400(5) . ?
C34 C33 1.393(5) . ?
C45 H45 1.0000 . ?
C45 C38 1.515(5) . ?
C45 C44 1.523(5) . ?
C00K C00N 1.500(5) . ?
C00K C019 1.387(5) . ?
C00K C01B 1.385(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.499(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.391(5) . ?
C00N C00S 1.402(5) . ?
C00N C01K 1.396(5) . ?
C00O C00P 1.453(5) . ?
C00O C011 1.362(5) . ?
C00O C013 1.487(5) . ?
C00P C00W 1.384(5) . ?
C00P C00X 1.408(5) . ?
C40 C50 1.400(5) . ?
C40 C41 1.408(5) . ?
C54 C55 1.385(5) . ?
C54 C60 1.381(5) . ?
C00S C011 1.485(5) . ?
C00S C018 1.400(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.371(5) . ?
C32 C37 1.405(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(5) . ?
C00W C01H 1.389(5) . ?
C00X H00X 0.9500 . ?
C00X C01R 1.373(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.384(5) . ?
C51 C52 1.373(5) . ?
C00Z C01F 1.377(5) . ?
C00Z C01U 1.385(5) . ?
C58 H58 0.9500 . ?
C58 C60 1.372(5) . ?
C58 C57 1.396(5) . ?
C50 H50 0.9500 . ?
C013 H013 1.0000 . ?
C013 C017 1.513(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.372(5) . ?
C41 C42 1.480(5) . ?
C41 C53 1.405(5) . ?
C42 C43 1.409(5) . ?
C42 C49 1.403(5) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C01B 1.516(5) . ?
C018 H018 0.9500 . ?
C018 C01J 1.388(5) . ?
C019 H019 0.9500 . ?
C019 C01M 1.394(5) . ?
C43 C46 1.406(5) . ?
C01B C01E 1.387(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.382(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.387(5) . ?
C01E H01E 0.9500 . ?
C01E C01Z 1.390(5) . ?
C01F H01F 0.9500 . ?
C01F C01L 1.395(5) . ?
C60 H60 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01N 1.394(5) . ?
C57 C59 1.520(5) . ?
C01J H01J 0.9500 . ?
C01J C01O 1.386(5) . ?
C01K H01K 0.9500 . ?
C01K C01O 1.382(5) . ?
C01L H01L 0.9500 . ?
C01L C01W 1.394(6) . ?
C01M H01M 0.9500 . ?
C01M C01Z 1.380(5) . ?
C01N C01R 1.388(5) . ?
C01O H01O 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C52 H52 0.9500 . ?
C01R H01R 0.9500 . ?
C01S H01C 0.9800 . ?
C01S H01D 0.9800 . ?
C01S H01G 0.9800 . ?
C01S C01Y 1.476(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(6) . ?
C47 C46 1.394(5) . ?
C01U H01U 0.9500 . ?
C01U C021 1.366(6) . ?
C37 H37 0.9500 . ?
C01W C021 1.388(6) . ?
C01W C024 1.501(6) . ?
C48 H48 0.9500 . ?
C01Z H01Z 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C021 H021 0.9500 . ?
C46 H46 0.9500 . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C025 H02G 0.9900 . ?
C025 H02H 0.9900 . ?
C025 C026 1.361(8) . ?
C026 H02I 0.9800 . ?
C026 H02J 0.9800 . ?
C026 H02K 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S2 N2 105.84(14) . . ?
O4 S2 C54 109.20(15) . . ?
O3 S2 O4 120.07(14) . . ?
O3 S2 N2 106.88(13) . . ?
O3 S2 C54 108.62(15) . . ?
N2 S2 C54 105.22(14) . . ?
O8 S1 N1 108.02(14) . . ?
O8 S1 C00Z 108.98(16) . . ?
O7 S1 O8 119.83(15) . . ?
O7 S1 N1 105.30(15) . . ?
O7 S1 C00Z 109.31(17) . . ?
N1 S1 C00Z 104.25(15) . . ?
C45 O2 H2 109.5 . . ?
C013 O5 H5 109.5 . . ?
C32 O1 C31 117.2(3) . . ?
C01N O6 C023 118.4(3) . . ?
C39 N2 S2 120.8(2) . . ?
C34 N2 S2 116.5(2) . . ?
C34 N2 C39 106.8(2) . . ?
C00W N1 S1 118.5(2) . . ?
C00W N1 C011 107.0(3) . . ?
C011 N1 S1 123.9(2) . . ?
C01Y O00E C025 118.3(3) . . ?
N2 C39 C40 118.2(3) . . ?
C38 C39 N2 108.6(3) . . ?
C38 C39 C40 131.7(3) . . ?
C34 C35 C38 108.4(3) . . ?
C34 C35 C36 119.1(3) . . ?
C36 C35 C38 132.5(3) . . ?
C35 C34 N2 107.7(3) . . ?
C33 C34 N2 129.1(3) . . ?
C33 C34 C35 123.1(3) . . ?
O2 C45 H45 108.5 . . ?
O2 C45 C38 110.0(3) . . ?
O2 C45 C44 105.0(3) . . ?
C38 C45 H45 108.5 . . ?
C38 C45 C44 116.1(3) . . ?
C44 C45 H45 108.5 . . ?
C39 C38 C35 108.4(3) . . ?
C39 C38 C45 130.2(3) . . ?
C35 C38 C45 120.5(3) . . ?
C019 C00K C00N 119.6(3) . . ?
C01B C00K C00N 120.3(3) . . ?
C01B C00K C019 120.0(3) . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C43 C44 C45 114.0(3) . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C34 C33 H33 122.0 . . ?
C32 C33 C34 116.0(3) . . ?
C32 C33 H33 122.0 . . ?
C00S C00N C00K 122.3(3) . . ?
C01K C00N C00K 119.2(3) . . ?
C01K C00N C00S 118.5(3) . . ?
C00P C00O C013 121.5(3) . . ?
C011 C00O C00P 107.7(3) . . ?
C011 C00O C013 130.2(3) . . ?
C00W C00P C00O 108.8(3) . . ?
C00W C00P C00X 119.1(3) . . ?
C00X C00P C00O 132.1(3) . . ?
C50 C40 C39 117.7(3) . . ?
C50 C40 C41 119.2(3) . . ?
C41 C40 C39 123.2(3) . . ?
C55 C54 S2 120.2(3) . . ?
C60 C54 S2 119.0(2) . . ?
C60 C54 C55 120.8(3) . . ?
C00N C00S C011 121.7(3) . . ?
C018 C00S C00N 119.9(3) . . ?
C018 C00S C011 118.4(3) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(3) . . ?
C37 C36 H36 120.5 . . ?
O1 C32 C33 123.5(3) . . ?
O1 C32 C37 114.6(3) . . ?
C33 C32 C37 121.9(3) . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.6(3) . . ?
C56 C55 H55 120.7 . . ?
C00P C00W N1 107.5(3) . . ?
C00P C00W C01H 123.4(3) . . ?
C01H C00W N1 129.1(3) . . ?
C00P C00X H00X 120.6 . . ?
C01R C00X C00P 118.8(3) . . ?
C01R C00X H00X 120.6 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.1(3) . . ?
C01F C00Z S1 119.2(3) . . ?
C01F C00Z C01U 121.1(4) . . ?
C01U C00Z S1 119.7(3) . . ?
C60 C58 H58 119.3 . . ?
C60 C58 C57 121.4(3) . . ?
C57 C58 H58 119.3 . . ?
N1 C011 C00S 119.6(3) . . ?
C00O C011 N1 108.9(3) . . ?
C00O C011 C00S 130.7(3) . . ?
C40 C50 H50 119.3 . . ?
C51 C50 C40 121.3(3) . . ?
C51 C50 H50 119.3 . . ?
O5 C013 C00O 108.3(3) . . ?
O5 C013 H013 107.9 . . ?
O5 C013 C017 109.0(3) . . ?
C00O C013 H013 107.9 . . ?
C00O C013 C017 115.8(3) . . ?
C017 C013 H013 107.9 . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.6(3) . . ?
C57 C56 H56 119.2 . . ?
C40 C41 C42 122.6(3) . . ?
C53 C41 C40 118.0(3) . . ?
C53 C41 C42 119.4(3) . . ?
C43 C42 C41 121.3(3) . . ?
C49 C42 C41 119.5(3) . . ?
C49 C42 C43 119.2(3) . . ?
C013 C017 H01A 109.2 . . ?
C013 C017 H01B 109.2 . . ?
C013 C017 C01B 112.2(3) . . ?
H01A C017 H01B 107.9 . . ?
C01B C017 H01A 109.2 . . ?
C01B C017 H01B 109.2 . . ?
C00S C018 H018 119.7 . . ?
C01J C018 C00S 120.6(3) . . ?
C01J C018 H018 119.7 . . ?
C00K C019 H019 119.4 . . ?
C00K C019 C01M 121.1(3) . . ?
C01M C019 H019 119.4 . . ?
C42 C43 C44 121.1(3) . . ?
C46 C43 C44 120.4(3) . . ?
C46 C43 C42 118.5(3) . . ?
C00K C01B C017 121.1(3) . . ?
C00K C01B C01E 118.6(3) . . ?
C01E C01B C017 120.2(3) . . ?
C42 C49 H49 119.4 . . ?
C48 C49 C42 121.3(4) . . ?
C48 C49 H49 119.4 . . ?
C41 C53 H53 119.1 . . ?
C52 C53 C41 121.9(3) . . ?
C52 C53 H53 119.1 . . ?
C01B C01E H01E 119.2 . . ?
C01B C01E C01Z 121.5(3) . . ?
C01Z C01E H01E 119.2 . . ?
C00Z C01F H01F 120.7 . . ?
C00Z C01F C01L 118.7(4) . . ?
C01L C01F H01F 120.7 . . ?
C54 C60 H60 120.3 . . ?
C58 C60 C54 119.4(3) . . ?
C58 C60 H60 120.3 . . ?
C00W C01H H01H 122.1 . . ?
C00W C01H C01N 115.8(3) . . ?
C01N C01H H01H 122.1 . . ?
C58 C57 C59 120.9(3) . . ?
C56 C57 C58 118.2(3) . . ?
C56 C57 C59 120.9(3) . . ?
C018 C01J H01J 120.3 . . ?
C01O C01J C018 119.5(3) . . ?
C01O C01J H01J 120.3 . . ?
C00N C01K H01K 119.4 . . ?
C01O C01K C00N 121.3(3) . . ?
C01O C01K H01K 119.4 . . ?
C01F C01L H01L 119.6 . . ?
C01W C01L C01F 120.8(4) . . ?
C01W C01L H01L 119.6 . . ?
C019 C01M H01M 120.6 . . ?
C01Z C01M C019 118.9(3) . . ?
C01Z C01M H01M 120.6 . . ?
O6 C01N C01H 123.3(3) . . ?
O6 C01N C01R 114.4(3) . . ?
C01R C01N C01H 122.3(3) . . ?
C01J C01O H01O 119.9 . . ?
C01K C01O C01J 120.3(3) . . ?
C01K C01O H01O 119.9 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C51 C52 C53 119.5(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C00X C01R C01N 120.6(3) . . ?
C00X C01R H01R 119.7 . . ?
C01N C01R H01R 119.7 . . ?
H01C C01S H01D 109.5 . . ?
H01C C01S H01G 109.5 . . ?
H01D C01S H01G 109.5 . . ?
C01Y C01S H01C 109.5 . . ?
C01Y C01S H01D 109.5 . . ?
C01Y C01S H01G 109.5 . . ?
C48 C47 H47 120.2 . . ?
C48 C47 C46 119.6(4) . . ?
C46 C47 H47 120.2 . . ?
C00Z C01U H01U 120.2 . . ?
C021 C01U C00Z 119.6(4) . . ?
C021 C01U H01U 120.2 . . ?
C36 C37 C32 120.7(3) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
C01L C01W C024 120.2(4) . . ?
C021 C01W C01L 118.6(4) . . ?
C021 C01W C024 121.2(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 H48 120.0 . . ?
O00D C01Y O00E 122.6(3) . . ?
O00D C01Y C01S 125.8(4) . . ?
O00E C01Y C01S 111.6(3) . . ?
C01E C01Z H01Z 120.1 . . ?
C01M C01Z C01E 119.8(3) . . ?
C01M C01Z H01Z 120.1 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C01U C021 C01W 121.2(4) . . ?
C01U C021 H021 119.4 . . ?
C01W C021 H021 119.4 . . ?
C43 C46 H46 119.3 . . ?
C47 C46 C43 121.3(4) . . ?
C47 C46 H46 119.3 . . ?
O6 C023 H02A 109.5 . . ?
O6 C023 H02B 109.5 . . ?
O6 C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C01W C024 H02D 109.5 . . ?
C01W C024 H02E 109.5 . . ?
C01W C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
O00E C025 H02G 108.8 . . ?
O00E C025 H02H 108.8 . . ?
H02G C025 H02H 107.7 . . ?
C026 C025 O00E 113.9(5) . . ?
C026 C025 H02G 108.8 . . ?
C026 C025 H02H 108.8 . . ?
C025 C026 H02I 109.5 . . ?
C025 C026 H02J 109.5 . . ?
C025 C026 H02K 109.5 . . ?
H02I C026 H02J 109.5 . . ?
H02I C026 H02K 109.5 . . ?
H02J C026 H02K 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
