# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cmrv_an_8_2_8
_database_code_depnum_ccdc_archive 'CCDC 2162704'
loop_
_audit_author_name
_audit_author_address
'darshan mahatre'
;indian institute of technology bombay
India
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H34 O5 S Se'
_chemical_formula_sum            'C33 H34 O5 S Se'
_chemical_formula_weight         621.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   9.9080(18)
_cell_length_b                   20.656(4)
_cell_length_c                   14.699(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.641(6)
_cell_angle_gamma                90
_cell_volume                     2897.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1321
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.351
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1091 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.8366.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4203
_reflns_number_total             7164
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.014
_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)+(0.0552P)²+2.2791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.72475(4) 0.58281(2) 0.27730(3) 0.03395(14) Uani 1 1 d . . . . .
S1 S 0.65909(10) 0.78432(5) 0.47570(6) 0.0245(2) Uani 1 1 d . . . . .
O1 O 0.8264(3) 0.72844(14) 0.26736(17) 0.0299(6) Uani 1 1 d . . . . .
O2 O 0.4230(3) 1.04180(14) 0.35453(19) 0.0365(7) Uani 1 1 d . . . . .
O3 O 0.8016(3) 0.79459(13) 0.53082(17) 0.0317(6) Uani 1 1 d . . . . .
O4 O 0.5652(3) 0.74902(13) 0.51763(17) 0.0314(6) Uani 1 1 d . . . . .
O5 O 0.5203(3) 0.57603(13) 0.03832(19) 0.0378(7) Uani 1 1 d . . . . .
C1 C 0.3787(8) 0.9782(4) 0.1191(4) 0.099(2) Uani 1 1 d . . . . .
H1A H 0.459432 1.004153 0.147361 0.148 Uiso 1 1 calc GR . . . .
H1B H 0.310085 0.983449 0.153843 0.148 Uiso 1 1 calc GR . . . .
H1C H 0.339411 0.991639 0.054869 0.148 Uiso 1 1 calc GR . . . .
C2 C 0.4181(9) 0.9130(3) 0.1208(4) 0.094(3) Uani 1 1 d . . . . .
H2A H 0.335478 0.887102 0.093355 0.113 Uiso 1 1 calc R . . . .
H2B H 0.454874 0.899521 0.186054 0.113 Uiso 1 1 calc R . . . .
C3 C 0.5333(5) 0.8984(2) 0.0652(3) 0.0468(12) Uani 1 1 d . . . . .
H3A H 0.495574 0.909277 -0.001037 0.056 Uiso 1 1 calc R . . . .
H3B H 0.615230 0.925225 0.090551 0.056 Uiso 1 1 calc R . . . .
C4 C 0.5752(5) 0.8280(2) 0.0743(3) 0.0361(10) Uani 1 1 d . . . . .
H4A H 0.617249 0.816909 0.023895 0.043 Uiso 1 1 calc R . . . .
H4B H 0.491872 0.801684 0.066593 0.043 Uiso 1 1 calc R . . . .
C5 C 0.6789(4) 0.8120(2) 0.1694(2) 0.0307(9) Uani 1 1 d . . . . .
H5A H 0.643087 0.829529 0.219496 0.037 Uiso 1 1 calc R . . . .
H5B H 0.767179 0.833412 0.172588 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7066(4) 0.7394(2) 0.1873(2) 0.0262(9) Uani 1 1 d . . . . .
C7 C 0.8146(4) 0.7585(2) 0.3519(2) 0.0276(9) Uani 1 1 d . . . . .
H7A H 0.830362 0.804639 0.348358 0.033 Uiso 1 1 calc R . . . .
H7B H 0.886489 0.741387 0.405028 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6713(4) 0.74723(17) 0.3686(2) 0.0205(8) Uani 1 1 d . . . . .
C9 C 0.5862(4) 0.86056(18) 0.4381(2) 0.0227(8) Uani 1 1 d . . . . .
C10 C 0.6718(4) 0.9125(2) 0.4308(3) 0.0301(9) Uani 1 1 d . . . . .
H10 H 0.768431 0.906831 0.445619 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6145(4) 0.9721(2) 0.4018(3) 0.0314(9) Uani 1 1 d . . . . .
H11 H 0.672061 1.006803 0.397075 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4693(4) 0.9804(2) 0.3796(3) 0.0282(9) Uani 1 1 d . . . . .
C13 C 0.2744(4) 1.0535(2) 0.3323(3) 0.0392(10) Uani 1 1 d . . . . .
H13A H 0.227668 1.028911 0.277467 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.256342 1.098771 0.319961 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.240079 1.040656 0.384778 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.4662(5) 0.3956(2) 0.3062(4) 0.0524(13) Uani 1 1 d . . . . .
H14 H 0.416894 0.358469 0.313118 0.063 Uiso 1 1 calc R . . . .
C15 C 0.4929(5) 0.4095(2) 0.2203(4) 0.0458(12) Uani 1 1 d . . . . .
H15 H 0.460034 0.381811 0.169224 0.055 Uiso 1 1 calc R . . . .
C16 C 0.5683(4) 0.4644(2) 0.2103(3) 0.0364(10) Uani 1 1 d . . . . .
H16 H 0.586984 0.472997 0.152766 0.044 Uiso 1 1 calc R . . . .
C17 C 0.6160(4) 0.5064(2) 0.2857(3) 0.0320(9) Uani 1 1 d . . . . .
C18 C 0.5886(5) 0.4925(2) 0.3714(3) 0.0447(12) Uani 1 1 d . . . . .
H18 H 0.620385 0.520210 0.422680 0.054 Uiso 1 1 calc R . . . .
C19 C 0.5131(6) 0.4371(3) 0.3804(4) 0.0552(14) Uani 1 1 d . . . . .
H19 H 0.494435 0.428104 0.437809 0.066 Uiso 1 1 calc R . . . .
C20 C 0.5734(4) 0.63182(18) 0.1870(2) 0.0253(8) Uani 1 1 d . . . . .
H20 H 0.482483 0.615372 0.191097 0.030 Uiso 1 1 calc R . . . .
C21 C 0.5799(4) 0.70504(17) 0.2066(2) 0.0215(8) Uani 1 1 d . . . . .
H21 H 0.497411 0.723482 0.161512 0.026 Uiso 1 1 calc R . . . .
C22 C 0.3827(4) 0.9281(2) 0.3844(3) 0.0303(9) Uani 1 1 d . . . . .
H22 H 0.285884 0.933418 0.368201 0.036 Uiso 1 1 calc R . . . .
C23 C 0.4417(4) 0.86796(19) 0.4137(2) 0.0256(8) Uani 1 1 d . . . . .
H23 H 0.384468 0.832813 0.416852 0.031 Uiso 1 1 calc R . . . .
C24 C 0.5634(4) 0.72102(17) 0.3044(2) 0.0196(7) Uani 1 1 d . . . . .
C25 C 0.4226(4) 0.70551(18) 0.3163(2) 0.0211(8) Uani 1 1 d . . . . .
C26 C 0.4078(4) 0.65871(19) 0.3815(2) 0.0264(9) Uani 1 1 d . . . . .
H26 H 0.486903 0.638579 0.419657 0.032 Uiso 1 1 calc R . . . .
C27 C 0.2751(4) 0.6419(2) 0.3897(3) 0.0329(10) Uani 1 1 d . . . . .
H27 H 0.266317 0.611091 0.433911 0.039 Uiso 1 1 calc R . . . .
C28 C 0.1568(4) 0.6709(2) 0.3324(3) 0.0339(10) Uani 1 1 d . . . . .
H28 H 0.068491 0.659239 0.337432 0.041 Uiso 1 1 calc R . . . .
C29 C 0.1701(4) 0.7176(2) 0.2670(3) 0.0295(9) Uani 1 1 d . . . . .
H29 H 0.090685 0.737584 0.228829 0.035 Uiso 1 1 calc R . . . .
C30 C 0.3025(4) 0.73441(19) 0.2589(2) 0.0249(8) Uani 1 1 d . . . . .
H30 H 0.310877 0.765243 0.214626 0.030 Uiso 1 1 calc R . . . .
C31 C 0.7507(4) 0.7098(2) 0.1054(3) 0.0364(10) Uani 1 1 d . . . . .
H31 H 0.820939 0.730396 0.085155 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6952(4) 0.6564(2) 0.0610(3) 0.0379(11) Uani 1 1 d . . . . .
H32 H 0.725174 0.642646 0.009435 0.045 Uiso 1 1 calc R . . . .
C33 C 0.5888(4) 0.6179(2) 0.0892(3) 0.0296(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C17 1.934(4) . ?
Se1 C20 1.990(4) . ?
S1 O3 1.442(3) . ?
S1 O4 1.444(3) . ?
S1 C8 1.784(3) . ?
S1 C9 1.759(4) . ?
O1 C6 1.446(4) . ?
O1 C7 1.422(4) . ?
O2 C12 1.366(5) . ?
O2 C13 1.440(5) . ?
O5 C33 1.223(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.401(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.602(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.508(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.531(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.535(6) . ?
C6 C21 1.533(5) . ?
C6 C31 1.515(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(5) . ?
C8 C24 1.335(5) . ?
C9 C10 1.389(5) . ?
C9 C23 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(5) . ?
C12 C22 1.393(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.387(7) . ?
C14 C19 1.366(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(6) . ?
C17 C18 1.388(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
C20 C21 1.538(5) . ?
C20 C33 1.513(5) . ?
C21 H21 0.9800 . ?
C21 C24 1.526(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.488(5) . ?
C25 C26 1.396(5) . ?
C25 C30 1.394(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.323(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.467(6) . ?

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
C17 Se1 C20 97.22(16) . . ?
O3 S1 O4 118.71(16) . . ?
O3 S1 C8 105.66(16) . . ?
O3 S1 C9 107.58(17) . . ?
O4 S1 C8 111.37(16) . . ?
O4 S1 C9 109.23(17) . . ?
C9 S1 C8 103.11(16) . . ?
C7 O1 C6 113.6(3) . . ?
C12 O2 C13 117.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.9(6) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.6(4) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.0(3) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C4 C5 C6 114.4(3) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
O1 C6 C5 111.2(3) . . ?
O1 C6 C21 108.1(3) . . ?
O1 C6 C31 103.6(3) . . ?
C21 C6 C5 111.5(3) . . ?
C31 C6 C5 109.5(3) . . ?
C31 C6 C21 112.7(3) . . ?
O1 C7 H7A 109.2 . . ?
O1 C7 H7B 109.2 . . ?
O1 C7 C8 112.0(3) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 S1 111.4(2) . . ?
C24 C8 S1 124.5(3) . . ?
C24 C8 C7 123.4(3) . . ?
C10 C9 S1 120.5(3) . . ?
C23 C9 S1 119.2(3) . . ?
C23 C9 C10 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
O2 C12 C11 115.2(4) . . ?
O2 C12 C22 124.5(4) . . ?
C22 C12 C11 120.2(4) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 120.3 . . ?
C19 C14 H14 120.3 . . ?
C19 C14 C15 119.3(5) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 Se1 122.4(3) . . ?
C16 C17 C18 119.3(4) . . ?
C18 C17 Se1 118.3(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.0(5) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
Se1 C20 H20 108.8 . . ?
C21 C20 Se1 112.9(2) . . ?
C21 C20 H20 108.8 . . ?
C33 C20 Se1 106.7(2) . . ?
C33 C20 H20 108.8 . . ?
C33 C20 C21 110.7(3) . . ?
C6 C21 C20 114.6(3) . . ?
C6 C21 H21 105.7 . . ?
C20 C21 H21 105.7 . . ?
C24 C21 C6 112.0(3) . . ?
C24 C21 C20 112.3(3) . . ?
C24 C21 H21 105.7 . . ?
C12 C22 H22 120.2 . . ?
C23 C22 C12 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C9 C23 C22 119.8(4) . . ?
C9 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C8 C24 C21 119.1(3) . . ?
C8 C24 C25 126.9(3) . . ?
C25 C24 C21 114.0(3) . . ?
C26 C25 C24 120.4(3) . . ?
C30 C25 C24 120.7(3) . . ?
C30 C25 C26 118.8(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C6 C31 H31 118.1 . . ?
C32 C31 C6 123.9(4) . . ?
C32 C31 H31 118.1 . . ?
C31 C32 H32 118.4 . . ?
C31 C32 C33 123.2(3) . . ?
C33 C32 H32 118.4 . . ?
O5 C33 C20 122.3(4) . . ?
O5 C33 C32 122.2(3) . . ?
C32 C33 C20 115.5(3) . . ?

_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_cmrv_ih_503_i_autored
_database_code_depnum_ccdc_archive 'CCDC 2162706'
loop_
_audit_author_name
_audit_author_address
'Darshan Mahatre'
;indian institute of technology bombay
India
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 O5 S Se'
_chemical_formula_sum            'C30 H28 O5 S Se'
_chemical_formula_weight         579.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   10.4312(4)
_cell_length_b                   9.1608(3)
_cell_length_c                   27.6888(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.657(4)
_cell_angle_gamma                90
_cell_volume                     2608.40(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5701
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.8550
_cell_measurement_theta_min      2.0240
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -41.73 150.27   1.00    2.00   6.61  -9.84 -31.50    --   192
  2  ω    -65.46  -0.46   1.00    2.00    --  -19.34  94.56 145.16   65
  3  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25 -51.92  116
  4  ω    -60.89   0.11   1.00    2.00    --  -14.77  94.56 -34.84   61
  5  ω    259.19 282.19   1.00    2.00    --   -9.84 -59.25-123.92   23
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0243695000
_diffrn_orient_matrix_UB_12      0.0173167000
_diffrn_orient_matrix_UB_13      0.0248212000
_diffrn_orient_matrix_UB_21      -0.0641717000
_diffrn_orient_matrix_UB_22      0.0141264000
_diffrn_orient_matrix_UB_23      0.0040863000
_diffrn_orient_matrix_UB_31      -0.0064556000
_diffrn_orient_matrix_UB_32      -0.0741240000
_diffrn_orient_matrix_UB_33      0.0065672000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3776
_reflns_number_total             4581
_reflns_odcompleteness_completeness 76.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.74
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.294
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.038
_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)+(0.0302P)²+1.7107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C008(H008), C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C00Q(H00D,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P),
 C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011)
2.d Idealised Me refined as rotating group:
 C00F(H00A,H00B,H00C), C00U(H00F,H00G,H00I), C00W(H00K,H00M,H00Q)
;
_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
Se01 Se 0.58328(3) 0.60670(3) 0.46581(2) 0.02790(10) Uani 1 1 d . . . . .
S002 S 0.33103(7) 0.47897(7) 0.30284(3) 0.02689(18) Uani 1 1 d . . . . .
O003 O 0.39060(17) 0.82226(19) 0.39342(7) 0.0258(4) Uani 1 1 d . . . . .
O004 O 0.84467(19) 0.8437(2) 0.48258(7) 0.0345(5) Uani 1 1 d . . . . .
O005 O 0.19737(18) 0.5257(2) 0.29185(8) 0.0350(5) Uani 1 1 d . . . . .
O006 O 0.3587(2) 0.3416(2) 0.32758(8) 0.0354(5) Uani 1 1 d . . . . .
O007 O 0.5359(2) 0.4598(2) 0.11823(8) 0.0429(6) Uani 1 1 d . . . . .
C008 C 0.6054(2) 0.7691(3) 0.37602(10) 0.0206(6) Uani 1 1 d . . . . .
H008 H 0.668042 0.811820 0.356235 0.025 Uiso 1 1 calc R . . . .
C009 C 0.6863(3) 0.7216(3) 0.42480(10) 0.0220(6) Uani 1 1 d . . . . .
H009 H 0.760528 0.660347 0.417912 0.026 Uiso 1 1 calc R . . . .
C00A C 0.6401(3) 0.5347(3) 0.33193(10) 0.0239(6) Uani 1 1 d . . . . .
C00B C 0.7399(3) 0.8494(3) 0.45577(10) 0.0252(6) Uani 1 1 d . . . . .
C00C C 0.7307(3) 0.5245(3) 0.50844(11) 0.0301(7) Uani 1 1 d . . . . .
C00D C 0.5437(3) 0.6373(3) 0.34726(10) 0.0213(6) Uani 1 1 d . . . . .
C00E C 0.5045(3) 0.8889(3) 0.38026(10) 0.0225(6) Uani 1 1 d . . . . .
C00F C 0.4746(3) 0.9709(3) 0.33145(10) 0.0292(7) Uani 1 1 d . . . . .
H00A H 0.460850 0.900481 0.304421 0.044 Uiso 1 1 calc GR . . . .
H00B H 0.547854 1.034709 0.327926 0.044 Uiso 1 1 calc GR . . . .
H00C H 0.395941 1.029860 0.330768 0.044 Uiso 1 1 calc GR . . . .
C00G C 0.4149(3) 0.6225(3) 0.33861(10) 0.0223(6) Uani 1 1 d . . . . .
C00H C 0.4710(3) 0.3593(3) 0.23721(11) 0.0302(7) Uani 1 1 d . . . . .
H00H H 0.492715 0.282342 0.260116 0.036 Uiso 1 1 calc R . . . .
C00I C 0.5468(3) 0.9961(3) 0.42150(10) 0.0257(6) Uani 1 1 d . . . . .
C00J C 0.6594(3) 0.3959(3) 0.35214(12) 0.0330(7) Uani 1 1 d . . . . .
H00J H 0.606921 0.362598 0.374814 0.040 Uiso 1 1 calc R . . . .
C00K C 0.3934(3) 0.4740(3) 0.24771(10) 0.0245(6) Uani 1 1 d . . . . .
C00L C 0.3601(3) 0.5859(3) 0.21398(11) 0.0278(7) Uani 1 1 d . . . . .
H00L H 0.306783 0.664030 0.221410 0.033 Uiso 1 1 calc R . . . .
C00M C 0.4839(3) 0.4701(3) 0.15958(11) 0.0307(7) Uani 1 1 d . . . . .
C00N C 0.7175(3) 0.5809(3) 0.29875(12) 0.0339(7) Uani 1 1 d . . . . .
H00N H 0.705513 0.675495 0.284693 0.041 Uiso 1 1 calc R . . . .
C00O C 0.6559(3) 0.9784(3) 0.45386(11) 0.0296(7) Uani 1 1 d . . . . .
H00O H 0.680670 1.053966 0.477053 0.036 Uiso 1 1 calc R . . . .
C00P C 0.4042(3) 0.5836(3) 0.16998(11) 0.0305(7) Uani 1 1 d . . . . .
H00P H 0.380456 0.659277 0.146725 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.3232(3) 0.7295(3) 0.35669(11) 0.0288(7) Uani 1 1 d . . . . .
H00D H 0.279940 0.789288 0.328888 0.035 Uiso 1 1 calc R . . . .
H00E H 0.255115 0.675100 0.370159 0.035 Uiso 1 1 calc R . . . .
C00R C 0.7698(3) 0.5797(3) 0.55477(12) 0.0358(7) Uani 1 1 d . . . . .
H00R H 0.724499 0.659672 0.565825 0.043 Uiso 1 1 calc R . . . .
C00S C 0.5161(3) 0.3580(3) 0.19343(11) 0.0336(7) Uani 1 1 d . . . . .
H00S H 0.569813 0.279991 0.186148 0.040 Uiso 1 1 calc R . . . .
C00T C 0.7549(3) 0.3063(3) 0.33925(14) 0.0460(9) Uani 1 1 d . . . . .
H00T H 0.768020 0.211763 0.353298 0.055 Uiso 1 1 calc R . . . .
C00U C 0.4570(3) 1.1206(3) 0.42574(12) 0.0363(8) Uani 1 1 d . . . . .
H00F H 0.448150 1.180438 0.396024 0.054 Uiso 1 1 calc GR . . . .
H00G H 0.492459 1.180370 0.454229 0.054 Uiso 1 1 calc GR . . . .
H00I H 0.371565 1.082824 0.429765 0.054 Uiso 1 1 calc GR . . . .
C00V C 0.8127(3) 0.4888(4) 0.28598(14) 0.0482(9) Uani 1 1 d . . . . .
H00V H 0.865252 0.520362 0.263068 0.058 Uiso 1 1 calc R . . . .
C00W C 0.4825(4) 0.5532(4) 0.07814(12) 0.0544(10) Uani 1 1 d . . . . .
H00K H 0.518641 0.526129 0.048930 0.082 Uiso 1 1 calc GR . . . .
H00M H 0.504691 0.654956 0.086740 0.082 Uiso 1 1 calc GR . . . .
H00Q H 0.387694 0.542278 0.071426 0.082 Uiso 1 1 calc GR . . . .
C00X C 0.8305(3) 0.3525(4) 0.30656(15) 0.0538(11) Uani 1 1 d . . . . .
H00X H 0.895812 0.289993 0.297993 0.065 Uiso 1 1 calc R . . . .
C00Y C 0.8746(3) 0.5195(4) 0.58521(13) 0.0440(9) Uani 1 1 d . . . . .
H00Y H 0.901326 0.557850 0.617187 0.053 Uiso 1 1 calc R . . . .
C00Z C 0.9398(3) 0.4049(4) 0.56944(15) 0.0575(11) Uani 1 1 d . . . . .
H00Z H 1.012247 0.363612 0.590331 0.069 Uiso 1 1 calc R . . . .
C010 C 0.7964(4) 0.4081(4) 0.49307(14) 0.0605(11) Uani 1 1 d . . . . .
H010 H 0.769360 0.368392 0.461309 0.073 Uiso 1 1 calc R . . . .
C011 C 0.9007(5) 0.3492(5) 0.52339(16) 0.0828(16) Uani 1 1 d . . . . .
H011 H 0.946276 0.269293 0.512449 0.099 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
Se01 C009 1.991(3) . ?
Se01 C00C 1.928(3) . ?
S002 O005 1.441(2) . ?
S002 O006 1.439(2) . ?
S002 C00G 1.784(3) . ?
S002 C00K 1.757(3) . ?
O003 C00E 1.436(3) . ?
O003 C00Q 1.418(3) . ?
O004 C00B 1.215(3) . ?
O007 C00M 1.350(4) . ?
O007 C00W 1.438(4) . ?
C008 C009 1.531(4) . ?
C008 C00D 1.528(3) . ?
C008 C00E 1.539(4) . ?
C009 C00B 1.502(4) . ?
C00A C00D 1.489(4) . ?
C00A C00J 1.390(4) . ?
C00A C00N 1.386(4) . ?
C00B C00O 1.466(4) . ?
C00C C00R 1.375(4) . ?
C00C C010 1.373(4) . ?
C00D C00G 1.332(4) . ?
C00E C00F 1.532(4) . ?
C00E C00I 1.514(4) . ?
C00G C00Q 1.512(4) . ?
C00H C00K 1.387(4) . ?
C00H C00S 1.372(4) . ?
C00I C00O 1.335(4) . ?
C00I C00U 1.493(4) . ?
C00J C00T 1.383(4) . ?
C00K C00L 1.391(4) . ?
C00L C00P 1.373(4) . ?
C00M C00P 1.391(4) . ?
C00M C00S 1.393(4) . ?
C00N C00V 1.393(4) . ?
C00R C00Y 1.379(4) . ?
C00T C00X 1.363(5) . ?
C00V C00X 1.372(5) . ?
C00Y C00Z 1.362(5) . ?
C00Z C011 1.370(6) . ?
C010 C011 1.369(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C Se01 C009 95.97(11) . . ?
O005 S002 C00G 105.38(12) . . ?
O005 S002 C00K 108.06(13) . . ?
O006 S002 O005 118.01(12) . . ?
O006 S002 C00G 109.87(12) . . ?
O006 S002 C00K 108.51(13) . . ?
C00K S002 C00G 106.43(13) . . ?
C00Q O003 C00E 113.9(2) . . ?
C00M O007 C00W 117.0(2) . . ?
C009 C008 C00E 114.7(2) . . ?
C00D C008 C009 110.9(2) . . ?
C00D C008 C00E 111.7(2) . . ?
C008 C009 Se01 112.51(18) . . ?
C00B C009 Se01 105.74(18) . . ?
C00B C009 C008 112.3(2) . . ?
C00J C00A C00D 121.4(3) . . ?
C00N C00A C00D 119.5(2) . . ?
C00N C00A C00J 119.0(3) . . ?
O004 C00B C009 121.7(2) . . ?
O004 C00B C00O 121.8(3) . . ?
C00O C00B C009 116.4(2) . . ?
C00R C00C Se01 120.6(2) . . ?
C010 C00C Se01 120.1(3) . . ?
C010 C00C C00R 119.3(3) . . ?
C00A C00D C008 113.7(2) . . ?
C00G C00D C008 119.9(2) . . ?
C00G C00D C00A 126.4(2) . . ?
O003 C00E C008 108.76(19) . . ?
O003 C00E C00F 112.2(2) . . ?
O003 C00E C00I 103.5(2) . . ?
C00F C00E C008 108.9(2) . . ?
C00I C00E C008 113.8(2) . . ?
C00I C00E C00F 109.8(2) . . ?
C00D C00G S002 124.1(2) . . ?
C00D C00G C00Q 123.3(2) . . ?
C00Q C00G S002 112.51(19) . . ?
C00S C00H C00K 119.4(3) . . ?
C00O C00I C00E 122.4(2) . . ?
C00O C00I C00U 121.0(3) . . ?
C00U C00I C00E 116.6(2) . . ?
C00T C00J C00A 120.0(3) . . ?
C00H C00K S002 121.0(2) . . ?
C00H C00K C00L 120.4(3) . . ?
C00L C00K S002 118.5(2) . . ?
C00P C00L C00K 120.1(3) . . ?
O007 C00M C00P 124.5(3) . . ?
O007 C00M C00S 115.7(3) . . ?
C00P C00M C00S 119.8(3) . . ?
C00A C00N C00V 120.2(3) . . ?
C00I C00O C00B 124.0(3) . . ?
C00L C00P C00M 119.7(3) . . ?
O003 C00Q C00G 111.1(2) . . ?
C00C C00R C00Y 120.2(3) . . ?
C00H C00S C00M 120.5(3) . . ?
C00X C00T C00J 120.6(3) . . ?
C00X C00V C00N 119.8(3) . . ?
C00T C00X C00V 120.3(3) . . ?
C00Z C00Y C00R 120.0(3) . . ?
C00Y C00Z C011 119.9(3) . . ?
C011 C010 C00C 120.2(4) . . ?
C010 C011 C00Z 120.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.740
####################################################################### 
# 
# 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_cmrv_ih_8_2_10_autored
_database_code_depnum_ccdc_archive 'CCDC 2162705'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;indian institute of technology bombay
India
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H27 Br O5 S Se)'
_chemical_formula_sum            'C68 H54 Br2 O10 S2 Se2'
_chemical_formula_weight         1412.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H52N2O2S1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   7.7248(2)
_cell_length_b                   20.4230(8)
_cell_length_c                   21.7248(10)
_cell_angle_alpha                115.650(4)
_cell_angle_beta                 98.002(3)
_cell_angle_gamma                97.217(3)
_cell_volume                     2992.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6985
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      22.2340
_cell_measurement_theta_min      1.8710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.876
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   1.00    5.00   6.61  -9.84 -31.50    --   360
  2  ω    -60.89   0.11   1.00    5.00    --  -14.77  94.56 -34.84   61
  3  ω    -65.46  -0.46   1.00    5.00    --  -19.34  94.56 145.16   65
  4  ω   -100.81  15.19   1.00    5.00    --   -9.84 -59.25 164.08  116
  5  φ    -10.27 349.73   1.00    5.00  81.02  -9.84  31.50    --   360
  6  ω    -65.46  -0.46   1.00    5.00    --  -19.34  94.56  73.16   65
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0216290000
_diffrn_orient_matrix_UB_12      0.0322558000
_diffrn_orient_matrix_UB_13      -0.0011389000
_diffrn_orient_matrix_UB_21      -0.0329985000
_diffrn_orient_matrix_UB_22      -0.0206484000
_diffrn_orient_matrix_UB_23      -0.0366715000
_diffrn_orient_matrix_UB_31      -0.0862023000
_diffrn_orient_matrix_UB_32      -0.0092099000
_diffrn_orient_matrix_UB_33      0.0054921000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7734
_reflns_number_total             10535
_reflns_odcompleteness_completeness 76.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.76
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.466
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+1.8156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C12(H12), C41(H41), C42(H42)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C44(H44), C45(H45), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C57(H57), C58(H58), C60(H60), C61(H61), C63(H63), C64(H64), C66(H66), C67(H67)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C68(H68A,H68B,H68C)
;
_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
Se1 Se 1.03370(5) 1.10870(2) 0.68388(2) 0.02563(11) Uani 1 1 d . . . . .
Br2 Br 0.74322(8) 0.59038(3) 0.38895(3) 0.06556(19) Uani 1 1 d . . . . .
Se3 Se 0.05724(5) 0.34555(2) 0.01108(2) 0.02685(11) Uani 1 1 d . . . . .
Br4 Br 0.33449(6) 0.81757(2) 0.42151(2) 0.03509(12) Uani 1 1 d . . . . .
S1 S 0.61742(12) 0.90216(6) 0.69253(5) 0.0248(2) Uani 1 1 d . . . . .
S2 S 0.51538(12) 0.41739(5) 0.22443(5) 0.0220(2) Uani 1 1 d . . . . .
O1 O 1.4778(3) 1.09346(15) 0.66948(14) 0.0330(7) Uani 1 1 d . . . . .
O2 O 0.8527(3) 0.96455(14) 0.56678(13) 0.0215(6) Uani 1 1 d . . . . .
O3 O 0.6820(3) 0.91515(16) 0.76239(14) 0.0328(7) Uani 1 1 d . . . . .
O4 O 0.4652(3) 0.92972(17) 0.67605(16) 0.0381(8) Uani 1 1 d . . . . .
O5 O 0.4736(5) 0.5790(2) 0.5151(2) 0.0749(12) Uani 1 1 d . . . . .
O6 O 0.2641(3) 0.50595(14) 0.11207(13) 0.0232(6) Uani 1 1 d . . . . .
O7 O -0.3749(3) 0.38483(15) 0.02069(14) 0.0299(7) Uani 1 1 d . . . . .
O8 O 0.5000(3) 0.43362(15) 0.29419(14) 0.0317(7) Uani 1 1 d . . . . .
O9 O 0.6750(3) 0.45050(15) 0.21294(15) 0.0354(7) Uani 1 1 d . . . . .
O10 O 0.3353(5) 0.09431(16) 0.05080(16) 0.0504(9) Uani 1 1 d . . . . .
C1 C 1.1744(5) 1.1985(2) 0.7608(2) 0.0237(9) Uani 1 1 d . . . . .
C2 C 1.2709(5) 1.2018(2) 0.8211(2) 0.0310(10) Uani 1 1 d . . . . .
H2 H 1.276602 1.157331 0.824736 0.037 Uiso 1 1 calc R . . . .
C3 C 1.3596(6) 1.2699(2) 0.8763(2) 0.0360(11) Uani 1 1 d . . . . .
H3 H 1.428519 1.271830 0.917070 0.043 Uiso 1 1 calc R . . . .
C4 C 1.3479(5) 1.3340(2) 0.8721(2) 0.0350(11) Uani 1 1 d . . . . .
H4 H 1.406431 1.380585 0.910315 0.042 Uiso 1 1 calc R . . . .
C5 C 1.2512(5) 1.3312(2) 0.8123(2) 0.0343(11) Uani 1 1 d . . . . .
H5 H 1.243309 1.376002 0.809663 0.041 Uiso 1 1 calc R . . . .
C6 C 1.1655(5) 1.2637(2) 0.7562(2) 0.0264(9) Uani 1 1 d . . . . .
H6 H 1.101075 1.262023 0.714823 0.032 Uiso 1 1 calc R . . . .
C7 C 1.1966(5) 1.0401(2) 0.67977(19) 0.0214(9) Uani 1 1 d . . . . .
H7 H 1.259443 1.053733 0.728461 0.026 Uiso 1 1 calc R . . . .
C8 C 1.3326(5) 1.0510(2) 0.6400(2) 0.0234(9) Uani 1 1 d . . . . .
C9 C 1.2764(5) 1.0091(2) 0.5636(2) 0.0247(9) Uani 1 1 d . . . . .
H9 H 1.349938 1.019479 0.536034 0.030 Uiso 1 1 calc R . . . .
C10 C 1.1278(5) 0.9573(2) 0.5313(2) 0.0218(9) Uani 1 1 d . . . . .
H10 H 1.095571 0.935457 0.481716 0.026 Uiso 1 1 calc R . . . .
C11 C 1.0060(5) 0.9308(2) 0.56877(19) 0.0203(9) Uani 1 1 d . . . . .
C12 C 1.0940(4) 0.9591(2) 0.64525(18) 0.0190(8) Uani 1 1 d . . . . .
H12 H 1.184228 0.928294 0.646352 0.023 Uiso 1 1 calc R . . . .
C13 C 0.9622(4) 0.9476(2) 0.68708(19) 0.0187(8) Uani 1 1 d . . . . .
C14 C 0.7885(5) 0.9343(2) 0.65994(19) 0.0193(8) Uani 1 1 d . . . . .
C15 C 0.7163(5) 0.9390(2) 0.5938(2) 0.0241(9) Uani 1 1 d . . . . .
H15A H 0.649213 0.889206 0.557790 0.029 Uiso 1 1 calc R . . . .
H15B H 0.631664 0.972972 0.603691 0.029 Uiso 1 1 calc R . . . .
C16 C 0.9455(5) 0.8464(2) 0.5272(2) 0.0227(9) Uani 1 1 d . . . . .
C17 C 0.8379(5) 0.8170(2) 0.4603(2) 0.0305(10) Uani 1 1 d . . . . .
H17 H 0.805983 0.849727 0.442237 0.037 Uiso 1 1 calc R . . . .
C18 C 0.7767(5) 0.7414(3) 0.4198(2) 0.0393(12) Uani 1 1 d . . . . .
H18 H 0.702604 0.722222 0.374493 0.047 Uiso 1 1 calc R . . . .
C19 C 0.8245(6) 0.6944(2) 0.4458(2) 0.0375(12) Uani 1 1 d . . . . .
C20 C 0.9303(6) 0.7205(2) 0.5112(2) 0.0388(11) Uani 1 1 d . . . . .
H20 H 0.962089 0.687274 0.528622 0.047 Uiso 1 1 calc R . . . .
C21 C 0.9898(5) 0.7970(2) 0.5514(2) 0.0305(10) Uani 1 1 d . . . . .
H21 H 1.063086 0.815658 0.596792 0.037 Uiso 1 1 calc R . . . .
C22 C 1.0485(4) 0.9572(2) 0.75701(19) 0.0202(9) Uani 1 1 d . . . . .
C23 C 1.0363(5) 1.0176(2) 0.8173(2) 0.0286(10) Uani 1 1 d . . . . .
H23 H 0.959305 1.049468 0.814441 0.034 Uiso 1 1 calc R . . . .
C24 C 1.1349(5) 1.0324(2) 0.8819(2) 0.0342(11) Uani 1 1 d . . . . .
H24 H 1.126982 1.074517 0.922895 0.041 Uiso 1 1 calc R . . . .
C25 C 1.2450(5) 0.9855(3) 0.8864(2) 0.0338(11) Uani 1 1 d . . . . .
H25 H 1.312084 0.995279 0.930662 0.041 Uiso 1 1 calc R . . . .
C26 C 1.2577(5) 0.9250(2) 0.8273(2) 0.0334(11) Uani 1 1 d . . . . .
H26 H 1.332327 0.892513 0.830483 0.040 Uiso 1 1 calc R . . . .
C27 C 1.1607(5) 0.9115(2) 0.7628(2) 0.0257(9) Uani 1 1 d . . . . .
H27 H 1.171653 0.870149 0.721783 0.031 Uiso 1 1 calc R . . . .
C28 C 0.5727(5) 0.8056(2) 0.6381(2) 0.0271(10) Uani 1 1 d . . . . .
C29 C 0.6694(5) 0.7615(2) 0.6561(2) 0.0339(11) Uani 1 1 d . . . . .
H29 H 0.761221 0.783460 0.697342 0.041 Uiso 1 1 calc R . . . .
C30 C 0.6324(6) 0.6856(3) 0.6140(2) 0.0424(12) Uani 1 1 d . . . . .
H30 H 0.696367 0.654950 0.626817 0.051 Uiso 1 1 calc R . . . .
C31 C 0.5005(6) 0.6544(3) 0.5527(3) 0.0468(13) Uani 1 1 d . . . . .
C32 C 0.4066(6) 0.6985(3) 0.5345(3) 0.0483(13) Uani 1 1 d . . . . .
H32 H 0.316874 0.676694 0.492625 0.058 Uiso 1 1 calc R . . . .
C33 C 0.4417(5) 0.7746(3) 0.5768(2) 0.0399(12) Uani 1 1 d . . . . .
H33 H 0.377201 0.805133 0.564104 0.048 Uiso 1 1 calc R . . . .
C34 C 0.3384(8) 0.5430(3) 0.4505(3) 0.091(2) Uani 1 1 d . . . . .
H34A H 0.365536 0.564443 0.419574 0.137 Uiso 1 1 calc GR . . . .
H34B H 0.220943 0.550394 0.460967 0.137 Uiso 1 1 calc GR . . . .
H34C H 0.337578 0.489680 0.427456 0.137 Uiso 1 1 calc GR . . . .
C35 C -0.1140(5) 0.2549(2) -0.0500(2) 0.0297(10) Uani 1 1 d . . . . .
C36 C -0.1962(6) 0.2089(2) -0.0258(3) 0.0430(12) Uani 1 1 d . . . . .
H36 H -0.172560 0.222427 0.022702 0.052 Uiso 1 1 calc R . . . .
C37 C -0.3121(6) 0.1434(3) -0.0729(3) 0.0501(13) Uani 1 1 d . . . . .
H37 H -0.370927 0.112730 -0.056208 0.060 Uiso 1 1 calc R . . . .
C38 C -0.3444(6) 0.1216(3) -0.1435(3) 0.0488(14) Uani 1 1 d . . . . .
H38 H -0.422666 0.075796 -0.175472 0.059 Uiso 1 1 calc R . . . .
C39 C -0.2618(6) 0.1671(3) -0.1675(3) 0.0485(13) Uani 1 1 d . . . . .
H39 H -0.284338 0.152667 -0.216210 0.058 Uiso 1 1 calc R . . . .
C40 C -0.1465(5) 0.2335(2) -0.1211(2) 0.0368(11) Uani 1 1 d . . . . .
H40 H -0.089507 0.264407 -0.137957 0.044 Uiso 1 1 calc R . . . .
C41 C -0.0867(5) 0.3922(2) 0.0815(2) 0.0219(9) Uani 1 1 d . . . . .
H41 H -0.150364 0.353080 0.091173 0.026 Uiso 1 1 calc R . . . .
C42 C 0.0284(5) 0.4548(2) 0.15090(19) 0.0199(8) Uani 1 1 d . . . . .
H42 H -0.054205 0.471670 0.183571 0.024 Uiso 1 1 calc R . . . .
C43 C 0.1133(4) 0.5232(2) 0.14455(19) 0.0194(8) Uani 1 1 d . . . . .
C44 C -0.0095(5) 0.5387(2) 0.09486(19) 0.0232(9) Uani 1 1 d . . . . .
H44 H 0.023651 0.584307 0.093417 0.028 Uiso 1 1 calc R . . . .
C45 C -0.1610(5) 0.4934(2) 0.0528(2) 0.0242(9) Uani 1 1 d . . . . .
H45 H -0.232136 0.508817 0.024315 0.029 Uiso 1 1 calc R . . . .
C46 C -0.2230(5) 0.4202(2) 0.04861(19) 0.0234(9) Uani 1 1 d . . . . .
C47 C 0.1675(5) 0.4268(2) 0.18461(19) 0.0204(9) Uani 1 1 d . . . . .
C48 C 0.4052(5) 0.4938(2) 0.1529(2) 0.0242(9) Uani 1 1 d . . . . .
H48A H 0.473987 0.542353 0.190618 0.029 Uiso 1 1 calc R . . . .
H48B H 0.487075 0.469863 0.122907 0.029 Uiso 1 1 calc R . . . .
C49 C 0.3390(5) 0.4457(2) 0.1850(2) 0.0212(9) Uani 1 1 d . . . . .
C50 C 0.0913(5) 0.3787(2) 0.2142(2) 0.0250(9) Uani 1 1 d . . . . .
C51 C 0.0488(5) 0.3020(2) 0.1754(3) 0.0366(11) Uani 1 1 d . . . . .
H51 H 0.078703 0.279332 0.130967 0.044 Uiso 1 1 calc R . . . .
C52 C -0.0372(6) 0.2580(3) 0.2007(3) 0.0481(14) Uani 1 1 d . . . . .
H52 H -0.064411 0.205513 0.173873 0.058 Uiso 1 1 calc R . . . .
C53 C -0.0825(6) 0.2907(3) 0.2645(3) 0.0509(14) Uani 1 1 d . . . . .
H53 H -0.143098 0.260745 0.281457 0.061 Uiso 1 1 calc R . . . .
C54 C -0.0410(6) 0.3663(3) 0.3037(3) 0.0462(13) Uani 1 1 d . . . . .
H54 H -0.071199 0.388414 0.348128 0.055 Uiso 1 1 calc R . . . .
C55 C 0.0452(5) 0.4108(3) 0.2789(2) 0.0366(11) Uani 1 1 d . . . . .
H55 H 0.072656 0.463260 0.306207 0.044 Uiso 1 1 calc R . . . .
C56 C 0.1720(5) 0.5931(2) 0.21504(19) 0.0204(9) Uani 1 1 d . . . . .
C57 C 0.2888(5) 0.6539(2) 0.2197(2) 0.0267(9) Uani 1 1 d . . . . .
H57 H 0.333877 0.649581 0.179899 0.032 Uiso 1 1 calc R . . . .
C58 C 0.3405(5) 0.7201(2) 0.2806(2) 0.0274(10) Uani 1 1 d . . . . .
H58 H 0.420439 0.760829 0.282818 0.033 Uiso 1 1 calc R . . . .
C59 C 0.2744(5) 0.7262(2) 0.3378(2) 0.0248(9) Uani 1 1 d . . . . .
C60 C 0.1566(5) 0.6673(2) 0.3346(2) 0.0274(9) Uani 1 1 d . . . . .
H60 H 0.111321 0.672333 0.374584 0.033 Uiso 1 1 calc R . . . .
C61 C 0.1048(5) 0.6016(2) 0.2738(2) 0.0272(10) Uani 1 1 d . . . . .
H61 H 0.022485 0.561682 0.271809 0.033 Uiso 1 1 calc R . . . .
C62 C 0.4743(5) 0.3202(2) 0.1738(2) 0.0226(9) Uani 1 1 d . . . . .
C63 C 0.4667(5) 0.2896(2) 0.1024(2) 0.0313(10) Uani 1 1 d . . . . .
H63 H 0.492032 0.320623 0.081063 0.038 Uiso 1 1 calc R . . . .
C64 C 0.4219(6) 0.2139(2) 0.0632(2) 0.0362(11) Uani 1 1 d . . . . .
H64 H 0.416469 0.192142 0.014312 0.043 Uiso 1 1 calc R . . . .
C65 C 0.3842(5) 0.1686(2) 0.0947(2) 0.0306(10) Uani 1 1 d . . . . .
C66 C 0.3977(5) 0.1991(2) 0.1659(2) 0.0290(10) Uani 1 1 d . . . . .
H66 H 0.376637 0.168154 0.187546 0.035 Uiso 1 1 calc R . . . .
C67 C 0.4422(5) 0.2754(2) 0.2053(2) 0.0289(10) Uani 1 1 d . . . . .
H67 H 0.450677 0.297039 0.254426 0.035 Uiso 1 1 calc R . . . .
C68 C 0.2522(7) 0.0474(3) 0.0768(3) 0.0505(13) Uani 1 1 d . . . . .
H68A H 0.207291 -0.002967 0.038383 0.076 Uiso 1 1 calc GR . . . .
H68B H 0.152593 0.067109 0.096634 0.076 Uiso 1 1 calc GR . . . .
H68C H 0.340086 0.045905 0.113127 0.076 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.918(4) . ?
Se1 C7 1.980(4) . ?
Br2 C19 1.899(4) . ?
Se3 C35 1.925(4) . ?
Se3 C41 1.990(4) . ?
Br4 C59 1.901(4) . ?
S1 O3 1.425(3) . ?
S1 O4 1.432(3) . ?
S1 C14 1.767(4) . ?
S1 C28 1.762(4) . ?
S2 O8 1.430(3) . ?
S2 O9 1.436(3) . ?
S2 C49 1.796(4) . ?
S2 C62 1.762(4) . ?
O1 C8 1.222(4) . ?
O2 C11 1.448(4) . ?
O2 C15 1.424(4) . ?
O5 C31 1.365(6) . ?
O5 C34 1.451(6) . ?
O6 C43 1.448(4) . ?
O6 C48 1.423(4) . ?
O7 C46 1.215(4) . ?
O10 C65 1.362(5) . ?
O10 C68 1.438(5) . ?
C1 C2 1.384(5) . ?
C1 C6 1.386(5) . ?
C2 C3 1.389(6) . ?
C3 C4 1.365(6) . ?
C4 C5 1.379(6) . ?
C5 C6 1.384(5) . ?
C7 C8 1.504(5) . ?
C7 C12 1.535(5) . ?
C8 C9 1.467(5) . ?
C9 C10 1.325(5) . ?
C10 C11 1.519(5) . ?
C11 C12 1.521(5) . ?
C11 C16 1.529(5) . ?
C12 C13 1.516(5) . ?
C13 C14 1.331(5) . ?
C13 C22 1.489(5) . ?
C14 C15 1.514(5) . ?
C16 C17 1.396(5) . ?
C16 C21 1.382(6) . ?
C17 C18 1.381(6) . ?
C18 C19 1.370(6) . ?
C19 C20 1.372(6) . ?
C20 C21 1.393(6) . ?
C22 C23 1.383(5) . ?
C22 C27 1.382(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.383(6) . ?
C25 C26 1.370(6) . ?
C26 C27 1.387(5) . ?
C28 C29 1.383(6) . ?
C28 C33 1.390(5) . ?
C29 C30 1.382(6) . ?
C30 C31 1.394(6) . ?
C31 C32 1.374(7) . ?
C32 C33 1.386(6) . ?
C35 C36 1.392(6) . ?
C35 C40 1.384(6) . ?
C36 C37 1.376(6) . ?
C37 C38 1.375(7) . ?
C38 C39 1.379(7) . ?
C39 C40 1.383(6) . ?
C41 C42 1.539(5) . ?
C41 C46 1.497(5) . ?
C42 C43 1.538(5) . ?
C42 C47 1.520(5) . ?
C43 C44 1.500(5) . ?
C43 C56 1.530(5) . ?
C44 C45 1.326(5) . ?
C45 C46 1.470(5) . ?
C47 C49 1.330(5) . ?
C47 C50 1.495(5) . ?
C48 C49 1.511(5) . ?
C50 C51 1.385(6) . ?
C50 C55 1.390(6) . ?
C51 C52 1.388(6) . ?
C52 C53 1.372(7) . ?
C53 C54 1.367(7) . ?
C54 C55 1.390(6) . ?
C56 C57 1.396(5) . ?
C56 C61 1.395(5) . ?
C57 C58 1.381(5) . ?
C58 C59 1.371(5) . ?
C59 C60 1.384(5) . ?
C60 C61 1.374(5) . ?
C62 C63 1.388(5) . ?
C62 C67 1.379(5) . ?
C63 C64 1.371(6) . ?
C64 C65 1.395(6) . ?
C65 C66 1.376(6) . ?
C66 C67 1.380(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C7 99.80(16) . . ?
C35 Se3 C41 98.63(15) . . ?
O3 S1 O4 120.39(18) . . ?
O3 S1 C14 111.10(17) . . ?
O3 S1 C28 107.82(18) . . ?
O4 S1 C14 106.11(17) . . ?
O4 S1 C28 107.91(19) . . ?
C28 S1 C14 101.93(18) . . ?
O8 S2 O9 119.57(17) . . ?
O8 S2 C49 109.60(17) . . ?
O8 S2 C62 108.38(18) . . ?
O9 S2 C49 104.30(17) . . ?
O9 S2 C62 109.36(17) . . ?
C62 S2 C49 104.60(17) . . ?
C15 O2 C11 112.3(3) . . ?
C31 O5 C34 117.7(5) . . ?
C48 O6 C43 114.0(3) . . ?
C65 O10 C68 117.7(3) . . ?
C2 C1 Se1 123.9(3) . . ?
C2 C1 C6 119.5(4) . . ?
C6 C1 Se1 116.4(3) . . ?
C1 C2 C3 120.1(4) . . ?
C4 C3 C2 120.2(4) . . ?
C3 C4 C5 120.0(4) . . ?
C4 C5 C6 120.5(4) . . ?
C5 C6 C1 119.6(4) . . ?
C8 C7 Se1 107.3(3) . . ?
C8 C7 C12 111.5(3) . . ?
C12 C7 Se1 111.5(2) . . ?
O1 C8 C7 122.1(4) . . ?
O1 C8 C9 122.6(3) . . ?
C9 C8 C7 115.2(3) . . ?
C10 C9 C8 123.1(3) . . ?
C9 C10 C11 123.9(3) . . ?
O2 C11 C10 105.3(3) . . ?
O2 C11 C12 107.4(3) . . ?
O2 C11 C16 109.1(3) . . ?
C10 C11 C12 111.4(3) . . ?
C10 C11 C16 108.4(3) . . ?
C12 C11 C16 114.8(3) . . ?
C11 C12 C7 112.9(3) . . ?
C13 C12 C7 111.4(3) . . ?
C13 C12 C11 112.1(3) . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 C22 128.0(3) . . ?
C22 C13 C12 113.7(3) . . ?
C13 C14 S1 124.0(3) . . ?
C13 C14 C15 123.4(3) . . ?
C15 C14 S1 112.4(2) . . ?
O2 C15 C14 113.1(3) . . ?
C17 C16 C11 118.0(4) . . ?
C21 C16 C11 124.5(4) . . ?
C21 C16 C17 117.5(4) . . ?
C18 C17 C16 121.4(4) . . ?
C19 C18 C17 119.1(4) . . ?
C18 C19 Br2 118.7(4) . . ?
C18 C19 C20 121.7(4) . . ?
C20 C19 Br2 119.5(4) . . ?
C19 C20 C21 118.3(4) . . ?
C16 C21 C20 121.9(4) . . ?
C23 C22 C13 120.5(3) . . ?
C27 C22 C13 120.7(3) . . ?
C27 C22 C23 118.3(4) . . ?
C22 C23 C24 120.9(4) . . ?
C25 C24 C23 119.7(4) . . ?
C26 C25 C24 120.3(4) . . ?
C25 C26 C27 119.5(4) . . ?
C22 C27 C26 121.3(4) . . ?
C29 C28 S1 119.9(3) . . ?
C29 C28 C33 120.6(4) . . ?
C33 C28 S1 119.4(3) . . ?
C30 C29 C28 120.0(4) . . ?
C29 C30 C31 119.4(4) . . ?
O5 C31 C30 114.8(5) . . ?
O5 C31 C32 124.7(5) . . ?
C32 C31 C30 120.4(5) . . ?
C31 C32 C33 120.5(4) . . ?
C32 C33 C28 119.1(4) . . ?
C36 C35 Se3 122.5(3) . . ?
C40 C35 Se3 117.8(3) . . ?
C40 C35 C36 119.6(4) . . ?
C37 C36 C35 119.3(5) . . ?
C38 C37 C36 121.3(5) . . ?
C37 C38 C39 119.3(4) . . ?
C38 C39 C40 120.4(5) . . ?
C39 C40 C35 120.1(4) . . ?
C42 C41 Se3 112.7(2) . . ?
C46 C41 Se3 106.7(3) . . ?
C46 C41 C42 111.6(3) . . ?
C43 C42 C41 113.5(3) . . ?
C47 C42 C41 111.9(3) . . ?
C47 C42 C43 111.6(3) . . ?
O6 C43 C42 107.9(3) . . ?
O6 C43 C44 104.1(3) . . ?
O6 C43 C56 110.6(3) . . ?
C44 C43 C42 111.9(3) . . ?
C44 C43 C56 109.1(3) . . ?
C56 C43 C42 112.8(3) . . ?
C45 C44 C43 124.8(4) . . ?
C44 C45 C46 122.5(4) . . ?
O7 C46 C41 122.1(4) . . ?
O7 C46 C45 122.4(4) . . ?
C45 C46 C41 115.6(3) . . ?
C49 C47 C42 119.5(3) . . ?
C49 C47 C50 126.4(3) . . ?
C50 C47 C42 114.0(3) . . ?
O6 C48 C49 112.8(3) . . ?
C47 C49 S2 123.6(3) . . ?
C47 C49 C48 123.2(3) . . ?
C48 C49 S2 113.2(2) . . ?
C51 C50 C47 121.2(4) . . ?
C51 C50 C55 118.7(4) . . ?
C55 C50 C47 119.9(4) . . ?
C50 C51 C52 120.8(5) . . ?
C53 C52 C51 119.7(5) . . ?
C54 C53 C52 120.3(4) . . ?
C53 C54 C55 120.4(5) . . ?
C54 C55 C50 120.1(4) . . ?
C57 C56 C43 118.5(3) . . ?
C61 C56 C43 123.5(3) . . ?
C61 C56 C57 117.8(4) . . ?
C58 C57 C56 121.8(4) . . ?
C59 C58 C57 118.9(4) . . ?
C58 C59 Br4 120.3(3) . . ?
C58 C59 C60 120.7(4) . . ?
C60 C59 Br4 118.9(3) . . ?
C61 C60 C59 120.2(4) . . ?
C60 C61 C56 120.5(4) . . ?
C63 C62 S2 119.9(3) . . ?
C67 C62 S2 119.3(3) . . ?
C67 C62 C63 120.8(4) . . ?
C64 C63 C62 118.8(4) . . ?
C63 C64 C65 120.4(4) . . ?
O10 C65 C64 115.8(4) . . ?
O10 C65 C66 123.8(4) . . ?
C66 C65 C64 120.4(4) . . ?
C65 C66 C67 119.2(4) . . ?
C62 C67 C66 120.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_cmrv_ih_505_3_autored
_database_code_depnum_ccdc_archive 'CCDC 2162707'
loop_
_audit_author_name
_audit_author_address
'Darshan Mahatre'
;indian institute of technology bombay
India
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 O4 S Se'
_chemical_formula_sum            'C29 H26 O4 S Se'
_chemical_formula_weight         549.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSeP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   7.62840(10)
_cell_length_b                   10.8394(3)
_cell_length_c                   15.6538(4)
_cell_angle_alpha                78.571(2)
_cell_angle_beta                 85.648(2)
_cell_angle_gamma                84.970(2)
_cell_volume                     1261.55(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10606
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.3130
_cell_measurement_theta_min      1.9130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.063
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54953
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   1.00    2.00  15.81  -9.84 -59.25    --   360
  2  ω    -60.89   0.11   1.00    2.00    --  -14.77  94.56 -34.84   61
  3  ω    -65.46  -0.46   1.00    2.00    --  -19.34  94.56 145.16   65
  4  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25 -51.92  116
  5  ω    -65.46  -0.46   1.00    2.00    --  -19.34  94.56  73.16   65
  6  φ    -10.27 349.73   1.00    2.00  81.02  -9.84  31.50    --   360
  7  ω    -65.46  -0.46   1.00    2.00    --  -19.34  94.56   1.16   65
  8  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25 164.08  116
  9  φ   -349.73  10.27   1.00    2.00   6.61  -9.84 -31.50    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0190053000
_diffrn_orient_matrix_UB_12      -0.0020377000
_diffrn_orient_matrix_UB_13      -0.0433351000
_diffrn_orient_matrix_UB_21      -0.0021770000
_diffrn_orient_matrix_UB_22      -0.0665383000
_diffrn_orient_matrix_UB_23      0.0115419000
_diffrn_orient_matrix_UB_31      -0.0915316000
_diffrn_orient_matrix_UB_32      0.0070890000
_diffrn_orient_matrix_UB_33      0.0115588000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3783
_reflns_number_total             4430
_reflns_odcompleteness_completeness 80.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.85
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.073
_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     288
_refine_ls_number_reflns         4430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0454
_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)+(0.0423P)²+2.6437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1116
_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. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) = Uanis(C1)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C12(H12)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C29(H29A,H29B,H29C)
;
_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
Se1 Se 0.66953(5) 1.02567(4) 0.76420(3) 0.03740(14) Uani 1 1 d . . . . .
S1 S 1.07634(10) 0.64158(8) 0.83440(6) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.2119(4) 1.0045(3) 0.7528(2) 0.0607(9) Uani 1 1 d . . . . .
O2 O 0.7095(3) 0.8628(2) 0.94217(16) 0.0313(6) Uani 1 1 d . . . . .
O3 O 1.1669(3) 0.7128(2) 0.75982(17) 0.0334(6) Uani 1 1 d . . . . .
O4 O 1.1612(3) 0.6187(3) 0.91626(16) 0.0356(6) Uani 1 1 d . . . . .
C1 C 0.6755(9) 1.0805(5) 0.6398(4) 0.0742(7) Uani 1 1 d . . . . .
C2 C 0.5288(9) 1.1155(5) 0.5917(4) 0.0742(7) Uani 1 1 d . . . . .
H2 H 0.413429 1.113703 0.619254 0.089 Uiso 1 1 calc R . . . .
C3 C 0.5555(9) 1.1547(5) 0.4988(4) 0.0742(7) Uani 1 1 d . . . . .
H3 H 0.456180 1.178832 0.464471 0.089 Uiso 1 1 calc R . . . .
C4 C 0.7153(9) 1.1579(5) 0.4601(4) 0.0742(7) Uani 1 1 d . . . . .
H4 H 0.728922 1.184608 0.398532 0.089 Uiso 1 1 calc R . . . .
C5 C 0.8587(9) 1.1241(5) 0.5061(4) 0.0742(7) Uani 1 1 d . . . . .
H5 H 0.972592 1.127016 0.477026 0.089 Uiso 1 1 calc R . . . .
C6 C 0.8416(9) 1.0848(5) 0.5964(4) 0.0742(7) Uani 1 1 d . . . . .
H6 H 0.943933 1.060662 0.628534 0.089 Uiso 1 1 calc R . . . .
C7 C 0.4962(4) 0.8955(3) 0.7767(3) 0.0346(9) Uani 1 1 d . . . . .
H7 H 0.486215 0.872003 0.718762 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3216(5) 0.9578(4) 0.8047(3) 0.0439(11) Uani 1 1 d . . . . .
C9 C 0.2978(5) 0.9616(4) 0.8978(3) 0.0456(11) Uani 1 1 d . . . . .
H9 H 0.203396 1.014626 0.917049 0.055 Uiso 1 1 calc R . . . .
C10 C 0.4025(5) 0.8943(4) 0.9562(3) 0.0410(10) Uani 1 1 d . . . . .
H10 H 0.382787 0.905723 1.014870 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5519(4) 0.8000(3) 0.9363(3) 0.0318(8) Uani 1 1 d . . . . .
C12 C 0.5492(4) 0.7764(3) 0.8435(2) 0.0299(8) Uani 1 1 d . . . . .
H12 H 0.457609 0.715518 0.844464 0.036 Uiso 1 1 calc R . . . .
C13 C 0.8673(4) 0.7855(4) 0.9324(3) 0.0341(9) Uani 1 1 d . . . . .
H13A H 0.882460 0.721928 0.986733 0.041 Uiso 1 1 calc R . . . .
H13B H 0.968927 0.838474 0.923544 0.041 Uiso 1 1 calc R . . . .
C14 C 0.8667(4) 0.7185(3) 0.8563(2) 0.0261(7) Uani 1 1 d . . . . .
C15 C 0.7232(4) 0.7142(3) 0.8139(2) 0.0256(7) Uani 1 1 d . . . . .
C16 C 0.5425(5) 0.6790(4) 1.0047(3) 0.0394(9) Uani 1 1 d . . . . .
H16A H 0.428404 0.644221 1.003771 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.555350 0.697416 1.062573 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.637556 0.617350 0.991617 0.059 Uiso 1 1 calc GR . . . .
C17 C 1.0396(4) 0.4932(3) 0.8116(2) 0.0248(7) Uani 1 1 d . . . . .
C18 C 1.1163(5) 0.4598(4) 0.7356(2) 0.0353(8) Uani 1 1 d . . . . .
H18 H 1.180881 0.517710 0.694083 0.042 Uiso 1 1 calc R . . . .
C19 C 1.0966(6) 0.3398(4) 0.7217(3) 0.0479(11) Uani 1 1 d . . . . .
H19 H 1.149960 0.314327 0.670514 0.057 Uiso 1 1 calc R . . . .
C20 C 1.0001(5) 0.2569(4) 0.7814(3) 0.0457(10) Uani 1 1 d . . . . .
H20 H 0.986310 0.175037 0.770822 0.055 Uiso 1 1 calc R . . . .
C21 C 0.9240(5) 0.2921(4) 0.8558(3) 0.0449(10) Uani 1 1 d . . . . .
H21 H 0.856796 0.234798 0.896366 0.054 Uiso 1 1 calc R . . . .
C22 C 0.9445(5) 0.4106(4) 0.8722(2) 0.0347(8) Uani 1 1 d . . . . .
H22 H 0.893992 0.434636 0.924391 0.042 Uiso 1 1 calc R . . . .
C23 C 0.7205(4) 0.6561(3) 0.7362(2) 0.0266(7) Uani 1 1 d . . . . .
C24 C 0.8181(4) 0.7023(3) 0.6596(2) 0.0319(8) Uani 1 1 d . . . . .
H24 H 0.883507 0.773976 0.656002 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8196(5) 0.6437(4) 0.5886(3) 0.0401(9) Uani 1 1 d . . . . .
H25 H 0.885805 0.676453 0.536448 0.048 Uiso 1 1 calc R . . . .
C26 C 0.7268(5) 0.5381(4) 0.5919(3) 0.0424(10) Uani 1 1 d . . . . .
C27 C 0.6261(5) 0.4953(4) 0.6671(3) 0.0408(10) Uani 1 1 d . . . . .
H27 H 0.559374 0.424426 0.669913 0.049 Uiso 1 1 calc R . . . .
C28 C 0.6203(4) 0.5533(3) 0.7383(3) 0.0323(8) Uani 1 1 d . . . . .
H28 H 0.547973 0.523243 0.789027 0.039 Uiso 1 1 calc R . . . .
C29 C 0.7367(6) 0.4738(6) 0.5139(3) 0.0698(16) Uani 1 1 d . . . . .
H29A H 0.697042 0.388459 0.532338 0.105 Uiso 1 1 calc GR . . . .
H29B H 0.858709 0.468819 0.489472 0.105 Uiso 1 1 calc GR . . . .
H29C H 0.660834 0.522500 0.469422 0.105 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.918(5) . ?
Se1 C7 1.989(4) . ?
S1 O3 1.432(3) . ?
S1 O4 1.447(3) . ?
S1 C14 1.780(3) . ?
S1 C17 1.765(3) . ?
O1 C8 1.218(5) . ?
O2 C11 1.450(4) . ?
O2 C13 1.421(4) . ?
C1 C2 1.380(8) . ?
C1 C6 1.391(9) . ?
C2 C3 1.437(7) . ?
C3 C4 1.319(8) . ?
C4 C5 1.339(8) . ?
C5 C6 1.392(7) . ?
C7 C8 1.514(5) . ?
C7 C12 1.536(5) . ?
C8 C9 1.462(6) . ?
C9 C10 1.323(6) . ?
C10 C11 1.520(5) . ?
C11 C12 1.527(5) . ?
C11 C16 1.523(5) . ?
C12 C15 1.518(4) . ?
C13 C14 1.514(5) . ?
C14 C15 1.331(5) . ?
C15 C23 1.479(5) . ?
C17 C18 1.384(5) . ?
C17 C22 1.379(5) . ?
C18 C19 1.383(5) . ?
C19 C20 1.379(6) . ?
C20 C21 1.369(6) . ?
C21 C22 1.383(5) . ?
C23 C24 1.391(5) . ?
C23 C28 1.399(5) . ?
C24 C25 1.383(5) . ?
C25 C26 1.389(6) . ?
C26 C27 1.378(6) . ?
C26 C29 1.515(5) . ?
C27 C28 1.381(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C7 98.9(2) . . ?
O3 S1 O4 117.23(15) . . ?
O3 S1 C14 110.70(16) . . ?
O3 S1 C17 108.69(15) . . ?
O4 S1 C14 104.96(15) . . ?
O4 S1 C17 107.35(16) . . ?
C17 S1 C14 107.46(15) . . ?
C13 O2 C11 113.0(2) . . ?
C2 C1 Se1 124.8(5) . . ?
C2 C1 C6 118.8(6) . . ?
C6 C1 Se1 116.4(4) . . ?
C1 C2 C3 118.0(6) . . ?
C4 C3 C2 121.3(6) . . ?
C3 C4 C5 121.1(6) . . ?
C4 C5 C6 120.3(7) . . ?
C1 C6 C5 120.4(6) . . ?
C8 C7 Se1 105.8(2) . . ?
C8 C7 C12 111.3(3) . . ?
C12 C7 Se1 112.1(2) . . ?
O1 C8 C7 122.1(4) . . ?
O1 C8 C9 122.8(4) . . ?
C9 C8 C7 115.1(4) . . ?
C10 C9 C8 122.6(3) . . ?
C9 C10 C11 124.8(4) . . ?
O2 C11 C10 103.8(3) . . ?
O2 C11 C12 108.2(3) . . ?
O2 C11 C16 111.4(3) . . ?
C10 C11 C12 111.5(3) . . ?
C10 C11 C16 109.2(3) . . ?
C16 C11 C12 112.4(3) . . ?
C11 C12 C7 113.4(3) . . ?
C15 C12 C7 110.6(3) . . ?
C15 C12 C11 111.8(3) . . ?
O2 C13 C14 112.4(3) . . ?
C13 C14 S1 111.9(2) . . ?
C15 C14 S1 124.7(3) . . ?
C15 C14 C13 123.3(3) . . ?
C14 C15 C12 119.4(3) . . ?
C14 C15 C23 124.5(3) . . ?
C23 C15 C12 116.1(3) . . ?
C18 C17 S1 119.0(3) . . ?
C22 C17 S1 119.2(3) . . ?
C22 C17 C18 121.6(3) . . ?
C19 C18 C17 118.2(4) . . ?
C20 C19 C18 120.6(4) . . ?
C21 C20 C19 120.2(4) . . ?
C20 C21 C22 120.4(4) . . ?
C17 C22 C21 118.8(4) . . ?
C24 C23 C15 120.6(3) . . ?
C24 C23 C28 118.7(3) . . ?
C28 C23 C15 120.7(3) . . ?
C25 C24 C23 119.9(3) . . ?
C24 C25 C26 121.6(4) . . ?
C25 C26 C29 120.0(4) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 C29 121.8(4) . . ?
C26 C27 C28 121.3(4) . . ?
C27 C28 C23 120.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.536
