# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_3p
_database_code_depnum_ccdc_archive 'CCDC 2183574'
loop_
_audit_author_name
_audit_author_address
'SATPAL SINGH BADSARA'
;University of Rajasthan
India
;
_audit_update_record             
;
2022-07-03 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H28 Br O3 P S'
_chemical_formula_sum            'C21 H28 Br O3 P S'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         471.37

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.0891(13)
_cell_length_b                   9.1440(19)
_cell_length_c                   39.857(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.360(6)
_cell_angle_gamma                90
_cell_volume                     2215.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.705
_cell_measurement_theta_max      27.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.040
_shelx_estimated_absorpt_T_min   0.460
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23488
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.451
_diffrn_reflns_theta_max         27.920
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5242
_reflns_number_gt                4806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+20.7059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5242
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2114
_refine_ls_wR_factor_gt          0.2083
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 1.26686(11) -0.19353(8) 0.25092(2) 0.0329(2) Uani 1 1 d . . . . .
S S 0.8015(3) 0.19262(18) 0.38803(4) 0.0306(4) Uani 1 1 d . . . . .
P P 0.6611(3) -0.00047(17) 0.40400(4) 0.0246(3) Uani 1 1 d . . . . .
O1 O 0.5132(7) -0.0661(5) 0.37794(12) 0.0313(10) Uani 1 1 d . . . . .
O2 O 0.8488(9) -0.0988(5) 0.42008(13) 0.0410(12) Uani 1 1 d . . . . .
O3 O 0.5601(9) 0.0426(6) 0.43790(13) 0.0425(12) Uani 1 1 d . . . . .
C1 C 0.7222(10) 0.1943(6) 0.34244(15) 0.0247(12) Uani 1 1 d . . . . .
H1B H 0.566575 0.159566 0.339339 0.030 Uiso 1 1 calc R U . . .
C2 C 0.8623(9) 0.0988(6) 0.32123(14) 0.0195(10) Uani 1 1 d . . . . .
C3 C 1.0683(9) 0.0472(6) 0.33176(14) 0.0221(11) Uani 1 1 d . . . . .
H3A H 1.127533 0.070411 0.353694 0.027 Uiso 1 1 calc R U . . .
C4 C 1.1900(10) -0.0378(6) 0.31085(15) 0.0227(11) Uani 1 1 d . . . . .
H4A H 1.331984 -0.071873 0.318300 0.027 Uiso 1 1 calc R U . . .
C5 C 1.1023(9) -0.0728(6) 0.27888(15) 0.0222(11) Uani 1 1 d . . . . .
C6 C 0.8977(10) -0.0209(6) 0.26757(15) 0.0244(12) Uani 1 1 d . . . . .
H6A H 0.839804 -0.042942 0.245497 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7789(10) 0.0631(7) 0.28879(15) 0.0251(12) Uani 1 1 d . . . . .
H7A H 0.637389 0.097558 0.281229 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7272(9) 0.3571(6) 0.33284(14) 0.0217(11) Uani 1 1 d . . . . .
C9 C 0.9098(10) 0.4182(7) 0.31962(15) 0.0261(12) Uani 1 1 d . . . . .
H9A H 1.034102 0.358879 0.315902 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9137(12) 0.5665(7) 0.31167(17) 0.0324(14) Uani 1 1 d . . . . .
H10A H 1.040317 0.607995 0.302556 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7311(12) 0.6542(7) 0.31711(18) 0.0344(15) Uani 1 1 d . . . . .
H11A H 0.732687 0.755523 0.311854 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5504(12) 0.5924(8) 0.3301(2) 0.0402(17) Uani 1 1 d . . . . .
H12A H 0.426339 0.651836 0.333860 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5443(11) 0.4436(8) 0.33783(19) 0.0345(15) Uani 1 1 d . . . . .
H13A H 0.416228 0.401953 0.346449 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9720(12) -0.1995(8) 0.4001(2) 0.0392(16) Uani 1 1 d . . . . .
H14A H 1.102091 -0.149722 0.391597 0.047 Uiso 1 1 calc R U . . .
H14B H 0.878467 -0.234754 0.380586 0.047 Uiso 1 1 calc R U . . .
C15 C 1.0433(14) -0.3258(8) 0.4223(2) 0.0446(18) Uani 1 1 d . . . . .
H15A H 1.120250 -0.287311 0.443322 0.053 Uiso 1 1 calc R U . . .
C16 C 1.2005(17) -0.4183(12) 0.4038(3) 0.066(3) Uani 1 1 d . . . . .
H16A H 1.248877 -0.501308 0.417942 0.099 Uiso 1 1 calc R U . . .
H16B H 1.126859 -0.454490 0.382930 0.099 Uiso 1 1 calc R U . . .
H16C H 1.328486 -0.359387 0.398539 0.099 Uiso 1 1 calc R U . . .
C17 C 0.8440(17) -0.4140(9) 0.4314(3) 0.069(3) Uani 1 1 d . . . . .
H17A H 0.891683 -0.496038 0.445851 0.103 Uiso 1 1 calc R U . . .
H17B H 0.743978 -0.351256 0.443338 0.103 Uiso 1 1 calc R U . . .
H17C H 0.767556 -0.451518 0.410836 0.103 Uiso 1 1 calc R U . . .
C18 C 0.3597(15) 0.1268(14) 0.4369(3) 0.073(3) Uani 1 1 d . . . . .
C19 C 0.334(2) 0.1613(17) 0.4759(3) 0.044(3) Uani 0.69(2) 1 d . . P A 1
H19A H 0.344543 0.067115 0.488645 0.053 Uiso 0.69(2) 1 calc R U P A 1
C20 C 0.509(5) 0.261(3) 0.4897(7) 0.081(8) Uani 0.69(2) 1 d . . P A 1
H20A H 0.653198 0.215609 0.487543 0.122 Uiso 0.69(2) 1 calc R U P A 1
H20B H 0.501925 0.353531 0.477317 0.122 Uiso 0.69(2) 1 calc R U P A 1
H20C H 0.487238 0.279783 0.513530 0.122 Uiso 0.69(2) 1 calc R U P A 1
C21 C 0.104(2) 0.2222(19) 0.4782(3) 0.061(4) Uani 0.69(2) 1 d . . P A 1
H21A H -0.003132 0.151546 0.468655 0.092 Uiso 0.69(2) 1 calc R U P A 1
H21B H 0.076455 0.240303 0.501774 0.092 Uiso 0.69(2) 1 calc R U P A 1
H21C H 0.091141 0.314051 0.465562 0.092 Uiso 0.69(2) 1 calc R U P A 1
C19' C 0.271(4) 0.212(3) 0.4625(7) 0.038(7) Uani 0.31(2) 1 d . . P A 2
H19B H 0.148507 0.276450 0.453746 0.046 Uiso 0.31(2) 1 calc R U P A 2
C20' C 0.192(4) 0.089(3) 0.4847(5) 0.035(6) Uani 0.31(2) 1 d . . P A 2
H20D H 0.123866 0.130561 0.504211 0.053 Uiso 0.31(2) 1 calc R U P A 2
H20E H 0.082978 0.029062 0.471734 0.053 Uiso 0.31(2) 1 calc R U P A 2
H20F H 0.316710 0.027296 0.492302 0.053 Uiso 0.31(2) 1 calc R U P A 2
C21' C 0.465(8) 0.300(4) 0.4796(11) 0.042(9) Uani 0.31(2) 1 d . . P A 2
H21D H 0.410309 0.360785 0.497605 0.062 Uiso 0.31(2) 1 calc R U P A 2
H21E H 0.576780 0.232365 0.489118 0.062 Uiso 0.31(2) 1 calc R U P A 2
H21F H 0.530091 0.362924 0.462925 0.062 Uiso 0.31(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br C5 1.896(6) . ?
S C1 1.853(6) . ?
S P 2.078(2) . ?
P O1 1.463(5) . ?
P O3 1.568(5) . ?
P O2 1.562(5) . ?
O2 C14 1.455(9) . ?
O3 C18 1.441(11) . ?
C1 C2 1.513(8) . ?
C1 C8 1.538(8) . ?
C1 H1B 1.0000 . ?
C2 C3 1.383(8) . ?
C2 C7 1.400(8) . ?
C3 C4 1.385(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(8) . ?
C6 C7 1.378(8) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.377(8) . ?
C8 C13 1.390(9) . ?
C9 C10 1.393(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.399(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.364(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(10) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.504(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.502(12) . ?
C15 C17 1.519(12) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19' 1.42(3) . ?
C18 C19 1.602(15) . ?
C19 C20 1.48(3) . ?
C19 C21 1.51(2) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19' C20' 1.53(4) . ?
C19' C21' 1.55(6) . ?
C19' H19B 1.0000 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 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
C1 S P 102.7(2) . . ?
O1 P O3 117.3(3) . . ?
O1 P O2 117.4(3) . . ?
O3 P O2 96.1(3) . . ?
O1 P S 112.2(2) . . ?
O3 P S 103.9(2) . . ?
O2 P S 108.1(2) . . ?
C14 O2 P 121.9(5) . . ?
C18 O3 P 119.0(6) . . ?
C2 C1 C8 113.6(5) . . ?
C2 C1 S 114.8(4) . . ?
C8 C1 S 104.1(4) . . ?
C2 C1 H1B 108.0 . . ?
C8 C1 H1B 108.0 . . ?
S C1 H1B 108.0 . . ?
C3 C2 C7 118.3(5) . . ?
C3 C2 C1 124.0(5) . . ?
C7 C2 C1 117.7(5) . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 Br 119.0(4) . . ?
C6 C5 Br 120.3(4) . . ?
C7 C6 C5 119.1(5) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C2 121.5(5) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
C9 C8 C13 119.7(6) . . ?
C9 C8 C1 121.1(5) . . ?
C13 C8 C1 119.2(5) . . ?
C8 C9 C10 120.5(6) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C8 C13 C12 119.4(6) . . ?
C8 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
O2 C14 C15 107.7(6) . . ?
O2 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
O2 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 C16 108.3(7) . . ?
C14 C15 C17 109.9(7) . . ?
C16 C15 C17 111.1(8) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C17 C15 H15A 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19' C18 O3 129.1(15) . . ?
O3 C18 C19 102.0(10) . . ?
C20 C19 C21 113.4(15) . . ?
C20 C19 C18 111.9(14) . . ?
C21 C19 C18 105.9(11) . . ?
C20 C19 H19A 108.5 . . ?
C21 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19' C20' 99(2) . . ?
C18 C19' C21' 107(2) . . ?
C20' C19' C21' 113(2) . . ?
C18 C19' H19B 112.4 . . ?
C20' C19' H19B 112.4 . . ?
C21' C19' H19B 112.4 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P O2 C14 40.2(7) . . . . ?
O3 P O2 C14 165.3(6) . . . . ?
S P O2 C14 -88.0(5) . . . . ?
O1 P O3 C18 -49.2(7) . . . . ?
O2 P O3 C18 -174.3(7) . . . . ?
S P O3 C18 75.3(7) . . . . ?
P S C1 C2 -79.9(4) . . . . ?
P S C1 C8 155.3(3) . . . . ?
C8 C1 C2 C3 101.5(7) . . . . ?
S C1 C2 C3 -18.2(7) . . . . ?
C8 C1 C2 C7 -77.3(7) . . . . ?
S C1 C2 C7 163.0(4) . . . . ?
C7 C2 C3 C4 0.0(9) . . . . ?
C1 C2 C3 C4 -178.8(5) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 C6 1.4(9) . . . . ?
C3 C4 C5 Br -178.3(4) . . . . ?
C4 C5 C6 C7 -1.6(9) . . . . ?
Br C5 C6 C7 178.1(4) . . . . ?
C5 C6 C7 C2 1.0(9) . . . . ?
C3 C2 C7 C6 -0.2(9) . . . . ?
C1 C2 C7 C6 178.7(5) . . . . ?
C2 C1 C8 C9 -29.9(8) . . . . ?
S C1 C8 C9 95.7(6) . . . . ?
C2 C1 C8 C13 150.5(6) . . . . ?
S C1 C8 C13 -83.9(6) . . . . ?
C13 C8 C9 C10 0.9(10) . . . . ?
C1 C8 C9 C10 -178.7(6) . . . . ?
C8 C9 C10 C11 0.0(10) . . . . ?
C9 C10 C11 C12 -0.3(11) . . . . ?
C10 C11 C12 C13 -0.3(12) . . . . ?
C9 C8 C13 C12 -1.5(10) . . . . ?
C1 C8 C13 C12 178.2(6) . . . . ?
C11 C12 C13 C8 1.1(12) . . . . ?
P O2 C14 C15 -150.2(6) . . . . ?
O2 C14 C15 C16 -171.0(7) . . . . ?
O2 C14 C15 C17 67.4(9) . . . . ?
P O3 C18 C19' -160.5(17) . . . . ?
P O3 C18 C19 -173.5(7) . . . . ?
O3 C18 C19 C20 67.5(16) . . . . ?
O3 C18 C19 C21 -168.5(11) . . . . ?
O3 C18 C19' C20' -74(2) . . . . ?
O3 C18 C19' C21' 44(3) . . . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -2.376
_refine_diff_density_rms         0.134


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_h-m   P2(1)/n
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

