# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1916761'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N3 P S4'
_chemical_formula_weight         657.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.351(4)
_cell_length_b                   14.475(6)
_cell_length_c                   12.042(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.149(9)
_cell_angle_gamma                90
_cell_volume                     1520.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2938
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      20.3

_exptl_crystal_description       cube
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.398
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            29912
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.349
_diffrn_reflns_theta_max         20.281
_diffrn_reflns_theta_full        20.281
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2938
_reflns_number_gt                2784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0179P)²+0.4416P] 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_abs_structure_details 
;
 Flack x determined using 1277 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2938
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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
P1 P 0.60199(12) 0.89727(7) 0.24605(9) 0.0282(3) Uani 1 1 d . . . . .
S3 S 0.5051(2) 0.77223(10) -0.10039(12) 0.0692(5) Uani 1 1 d . . . . .
S1 S 0.82534(15) 0.93626(9) 0.62061(11) 0.0523(4) Uani 1 1 d . . . . .
S4 S 0.43095(12) 0.96111(8) 0.26369(10) 0.0424(3) Uani 1 1 d . . . . .
S2 S 0.97984(14) 0.97749(10) 0.12254(11) 0.0522(4) Uani 1 1 d . . . . .
N1 N 0.7254(4) 0.8575(2) 0.3773(3) 0.0288(9) Uani 1 1 d . . . . .
N2 N 0.7148(3) 0.9598(2) 0.1938(3) 0.0269(8) Uani 1 1 d . . . . .
N3 N 0.5483(4) 0.8045(2) 0.1554(3) 0.0296(9) Uani 1 1 d . . . . .
C4 C 1.2026(6) 0.8939(4) 0.5438(6) 0.0628(15) Uani 1 1 d . . . . .
H3 H 1.307634 0.902699 0.581123 0.075 Uiso 1 1 calc R U . . .
C5 C 1.1055(6) 0.9133(3) 0.6035(4) 0.0542(14) Uani 1 1 d . . . . .
H4 H 1.145383 0.932681 0.682439 0.065 Uiso 1 1 calc R U . . .
C6 C 0.9499(5) 0.9041(3) 0.5470(4) 0.0371(11) Uani 1 1 d . . . . .
C1 C 0.8894(5) 0.8704(3) 0.4314(4) 0.0304(11) Uani 1 1 d . . . . .
C13 C 0.8218(5) 1.0270(3) 0.2642(4) 0.0328(11) Uani 1 1 d . . . . .
C14 C 0.7977(6) 1.0775(3) 0.3536(4) 0.0448(13) Uani 1 1 d . . . . .
H9 H 0.706403 1.071750 0.367407 0.054 Uiso 1 1 calc R U . . .
C15 C 0.9115(8) 1.1365(4) 0.4219(5) 0.0611(16) Uani 1 1 d . . . . .
H10 H 0.896945 1.170398 0.482574 0.073 Uiso 1 1 calc R U . . .
C16 C 1.0452(8) 1.1456(4) 0.4014(6) 0.0703(18) Uani 1 1 d . . . . .
H11 H 1.122157 1.183846 0.450295 0.084 Uiso 1 1 calc R U . . .
C22 C 0.6037(7) 1.0114(3) -0.1710(4) 0.0567(15) Uani 1 1 d . . . . .
H15 H 0.580509 1.021081 -0.252002 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7538(6) 1.0010(3) -0.0966(4) 0.0554(15) Uani 1 1 d . . . . .
H16 H 0.832112 1.005080 -0.126770 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7880(5) 0.9843(3) 0.0231(4) 0.0387(12) Uani 1 1 d . . . . .
C18 C 0.9544(5) 1.0395(3) 0.2398(4) 0.0388(12) Uani 1 1 d . . . . .
C31 C 0.3916(5) 0.7889(3) 0.0775(4) 0.0351(12) Uani 1 1 d . . . . .
C32 C 0.2750(6) 0.7821(3) 0.1219(4) 0.0483(13) Uani 1 1 d . . . . .
H21 H 0.297930 0.784839 0.203671 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1245(6) 0.7712(4) 0.0460(7) 0.0787(19) Uani 1 1 d . . . . .
H22 H 0.046042 0.769317 0.076303 0.094 Uiso 1 1 calc R U . . .
C34 C 0.0920(8) 0.7632(5) -0.0731(7) 0.090(2) Uani 1 1 d . . . . .
H23 H -0.009510 0.757761 -0.124288 0.108 Uiso 1 1 calc R U . . .
C35 C 0.2063(8) 0.7631(4) -0.1188(5) 0.0728(17) Uani 1 1 d . . . . .
H24 H 0.183189 0.754363 -0.199971 0.087 Uiso 1 1 calc R U . . .
C36 C 0.3578(6) 0.7760(3) -0.0428(4) 0.0464(13) Uani 1 1 d . . . . .
C30 C 0.6475(6) 0.7221(3) 0.0221(5) 0.0503(14) Uani 1 1 d . . . . .
C25 C 0.6576(5) 0.7409(3) 0.1374(4) 0.0364(12) Uani 1 1 d . . . . .
C26 C 0.7631(6) 0.6933(3) 0.2304(5) 0.0532(14) Uani 1 1 d . . . . .
H17 H 0.765334 0.701254 0.307676 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8665(7) 0.6331(4) 0.2084(7) 0.080(2) Uani 1 1 d . . . . .
H18 H 0.942203 0.604122 0.271384 0.096 Uiso 1 1 calc R U . . .
C28 C 0.8560(8) 0.6170(5) 0.0944(10) 0.097(3) Uani 1 1 d . . . . .
H19 H 0.924754 0.576495 0.080318 0.116 Uiso 1 1 calc R U . . .
C29 C 0.7472(8) 0.6590(5) 0.0006(7) 0.0786(19) Uani 1 1 d . . . . .
H20 H 0.739336 0.645692 -0.076920 0.094 Uiso 1 1 calc R U . . .
C7 C 0.6558(5) 0.8141(3) 0.4533(4) 0.0304(11) Uani 1 1 d . . . . .
C12 C 0.6928(5) 0.8454(3) 0.5694(4) 0.0365(12) Uani 1 1 d . . . . .
C3 C 1.1442(6) 0.8618(3) 0.4295(5) 0.0530(14) Uani 1 1 d . . . . .
H2 H 1.210225 0.848672 0.389382 0.064 Uiso 1 1 calc R U . . .
C2 C 0.9890(5) 0.8486(3) 0.3730(4) 0.0392(12) Uani 1 1 d . . . . .
H1 H 0.950755 0.825184 0.295893 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6315(6) 0.8025(4) 0.6448(4) 0.0490(13) Uani 1 1 d . . . . .
H8 H 0.658376 0.823146 0.722857 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5319(6) 0.7303(4) 0.6061(5) 0.0542(14) Uani 1 1 d . . . . .
H7 H 0.489397 0.702640 0.656695 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4950(6) 0.6987(4) 0.4909(5) 0.0527(14) Uani 1 1 d . . . . .
H6 H 0.427406 0.649451 0.464132 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5577(5) 0.7395(3) 0.4149(4) 0.0415(12) Uani 1 1 d . . . . .
H5 H 0.533775 0.716824 0.338021 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6715(5) 0.9769(3) 0.0677(3) 0.0297(10) Uani 1 1 d . . . . .
C20 C 0.5208(5) 0.9917(3) -0.0063(4) 0.0387(12) Uani 1 1 d . . . . .
H13 H 0.442484 0.990917 0.024145 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4883(6) 1.0077(3) -0.1267(4) 0.0501(14) Uani 1 1 d . . . . .
H14 H 0.387230 1.016057 -0.177496 0.060 Uiso 1 1 calc R U . . .
C17 C 1.0674(6) 1.0992(4) 0.3099(5) 0.0585(16) Uani 1 1 d . . . . .
H12 H 1.157301 1.107641 0.294740 0.070 Uiso 1 1 calc R U . . .


_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
P1 N2 1.676(3) . ?
P1 N1 1.686(3) . ?
P1 N3 1.689(3) . ?
P1 S4 1.9240(16) . ?
S3 C30 1.749(6) . ?
S3 C36 1.753(5) . ?
S1 C12 1.759(5) . ?
S1 C6 1.762(5) . ?
S2 C18 1.760(5) . ?
S2 C24 1.764(5) . ?
N1 C7 1.444(5) . ?
N1 C1 1.446(5) . ?
N2 C13 1.433(5) . ?
N2 C19 1.444(5) . ?
N3 C31 1.445(5) . ?
N3 C25 1.448(5) . ?
C4 C3 1.367(7) . ?
C4 C5 1.375(7) . ?
C4 H3 0.9300 . ?
C5 C6 1.372(6) . ?
C5 H4 0.9300 . ?
C6 C1 1.389(6) . ?
C1 C2 1.390(6) . ?
C13 C14 1.385(6) . ?
C13 C18 1.386(6) . ?
C14 C15 1.381(7) . ?
C14 H9 0.9300 . ?
C15 C16 1.365(8) . ?
C15 H10 0.9300 . ?
C16 C17 1.369(8) . ?
C16 H11 0.9300 . ?
C22 C21 1.367(7) . ?
C22 C23 1.374(7) . ?
C22 H15 0.9300 . ?
C23 C24 1.380(6) . ?
C23 H16 0.9300 . ?
C24 C19 1.381(6) . ?
C18 C17 1.391(7) . ?
C31 C36 1.379(6) . ?
C31 C32 1.380(6) . ?
C32 C33 1.383(7) . ?
C32 H21 0.9300 . ?
C33 C34 1.360(8) . ?
C33 H22 0.9300 . ?
C34 C35 1.367(8) . ?
C34 H23 0.9300 . ?
C35 C36 1.394(7) . ?
C35 H24 0.9300 . ?
C30 C25 1.384(6) . ?
C30 C29 1.395(8) . ?
C25 C26 1.381(6) . ?
C26 C27 1.396(8) . ?
C26 H17 0.9300 . ?
C27 C28 1.360(9) . ?
C27 H18 0.9300 . ?
C28 C29 1.360(9) . ?
C28 H19 0.9300 . ?
C29 H20 0.9300 . ?
C7 C8 1.384(6) . ?
C7 C12 1.390(6) . ?
C12 C11 1.384(6) . ?
C3 C2 1.376(6) . ?
C3 H2 0.9300 . ?
C2 H1 0.9300 . ?
C11 C10 1.366(7) . ?
C11 H8 0.9300 . ?
C10 C9 1.380(7) . ?
C10 H7 0.9300 . ?
C9 C8 1.385(6) . ?
C9 H6 0.9300 . ?
C8 H5 0.9300 . ?
C19 C20 1.386(6) . ?
C20 C21 1.389(6) . ?
C20 H13 0.9300 . ?
C21 H14 0.9300 . ?
C17 H12 0.9300 . ?

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
N2 P1 N1 103.04(16) . . ?
N2 P1 N3 105.52(16) . . ?
N1 P1 N3 106.09(17) . . ?
N2 P1 S4 116.30(13) . . ?
N1 P1 S4 112.06(13) . . ?
N3 P1 S4 112.85(13) . . ?
C30 S3 C36 98.5(2) . . ?
C12 S1 C6 97.8(2) . . ?
C18 S2 C24 96.7(2) . . ?
C7 N1 C1 114.7(3) . . ?
C7 N1 P1 115.5(3) . . ?
C1 N1 P1 129.4(3) . . ?
C13 N2 C19 112.2(3) . . ?
C13 N2 P1 123.0(3) . . ?
C19 N2 P1 120.7(3) . . ?
C31 N3 C25 114.1(3) . . ?
C31 N3 P1 122.6(3) . . ?
C25 N3 P1 122.8(3) . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H3 120.1 . . ?
C5 C4 H3 120.1 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H4 119.9 . . ?
C4 C5 H4 119.9 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 S1 120.0(4) . . ?
C1 C6 S1 119.6(3) . . ?
C6 C1 C2 118.8(4) . . ?
C6 C1 N1 118.6(4) . . ?
C2 C1 N1 122.6(4) . . ?
C14 C13 C18 120.4(4) . . ?
C14 C13 N2 122.9(4) . . ?
C18 C13 N2 116.7(4) . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H9 120.6 . . ?
C13 C14 H9 120.6 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H10 119.6 . . ?
C14 C15 H10 119.6 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H11 119.6 . . ?
C17 C16 H11 119.6 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H15 119.8 . . ?
C23 C22 H15 119.8 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H16 120.1 . . ?
C24 C23 H16 120.1 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 S2 121.0(4) . . ?
C19 C24 S2 118.9(3) . . ?
C13 C18 C17 119.6(5) . . ?
C13 C18 S2 119.6(3) . . ?
C17 C18 S2 120.8(4) . . ?
C36 C31 C32 118.9(4) . . ?
C36 C31 N3 119.9(4) . . ?
C32 C31 N3 121.2(4) . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H21 119.7 . . ?
C33 C32 H21 119.7 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H22 120.2 . . ?
C32 C33 H22 120.2 . . ?
C33 C34 C35 121.0(6) . . ?
C33 C34 H23 119.5 . . ?
C35 C34 H23 119.5 . . ?
C34 C35 C36 119.4(5) . . ?
C34 C35 H24 120.3 . . ?
C36 C35 H24 120.3 . . ?
C31 C36 C35 120.1(5) . . ?
C31 C36 S3 120.3(4) . . ?
C35 C36 S3 119.5(4) . . ?
C25 C30 C29 120.5(6) . . ?
C25 C30 S3 121.3(4) . . ?
C29 C30 S3 118.2(5) . . ?
C26 C25 C30 119.0(4) . . ?
C26 C25 N3 122.1(4) . . ?
C30 C25 N3 118.6(4) . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H17 120.0 . . ?
C27 C26 H17 120.0 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H18 120.1 . . ?
C26 C27 H18 120.1 . . ?
C29 C28 C27 121.4(6) . . ?
C29 C28 H19 119.3 . . ?
C27 C28 H19 119.3 . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H20 120.4 . . ?
C30 C29 H20 120.4 . . ?
C8 C7 C12 119.0(4) . . ?
C8 C7 N1 121.6(4) . . ?
C12 C7 N1 119.4(4) . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 S1 120.8(4) . . ?
C7 C12 S1 119.0(3) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H2 119.6 . . ?
C2 C3 H2 119.6 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H1 120.1 . . ?
C1 C2 H1 120.1 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H8 119.6 . . ?
C12 C11 H8 119.6 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H7 120.3 . . ?
C9 C10 H7 120.3 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H6 119.6 . . ?
C8 C9 H6 119.6 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H5 120.0 . . ?
C9 C8 H5 120.0 . . ?
C24 C19 C20 119.9(4) . . ?
C24 C19 N2 117.4(4) . . ?
C20 C19 N2 122.5(4) . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H13 120.5 . . ?
C21 C20 H13 120.5 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H14 119.7 . . ?
C20 C21 H14 119.7 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H12 120.3 . . ?
C18 C17 H12 120.3 . . ?

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
N2 P1 N1 C7 169.5(3) . . . . ?
N3 P1 N1 C7 -79.9(3) . . . . ?
S4 P1 N1 C7 43.7(3) . . . . ?
N2 P1 N1 C1 -2.0(4) . . . . ?
N3 P1 N1 C1 108.6(4) . . . . ?
S4 P1 N1 C1 -127.8(3) . . . . ?
N1 P1 N2 C13 -48.5(3) . . . . ?
N3 P1 N2 C13 -159.6(3) . . . . ?
S4 P1 N2 C13 74.4(3) . . . . ?
N1 P1 N2 C19 156.1(3) . . . . ?
N3 P1 N2 C19 45.0(3) . . . . ?
S4 P1 N2 C19 -80.9(3) . . . . ?
N2 P1 N3 C31 -113.6(3) . . . . ?
N1 P1 N3 C31 137.5(3) . . . . ?
S4 P1 N3 C31 14.4(3) . . . . ?
N2 P1 N3 C25 57.8(3) . . . . ?
N1 P1 N3 C25 -51.1(3) . . . . ?
S4 P1 N3 C25 -174.2(3) . . . . ?
C3 C4 C5 C6 -2.7(8) . . . . ?
C4 C5 C6 C1 3.6(7) . . . . ?
C4 C5 C6 S1 -175.8(4) . . . . ?
C12 S1 C6 C5 -140.8(4) . . . . ?
C12 S1 C6 C1 39.8(4) . . . . ?
C5 C6 C1 C2 -1.8(6) . . . . ?
S1 C6 C1 C2 177.6(3) . . . . ?
C5 C6 C1 N1 177.0(4) . . . . ?
S1 C6 C1 N1 -3.6(5) . . . . ?
C7 N1 C1 C6 -44.5(5) . . . . ?
P1 N1 C1 C6 127.0(4) . . . . ?
C7 N1 C1 C2 134.2(4) . . . . ?
P1 N1 C1 C2 -54.2(5) . . . . ?
C19 N2 C13 C14 126.2(4) . . . . ?
P1 N2 C13 C14 -31.0(5) . . . . ?
C19 N2 C13 C18 -54.3(5) . . . . ?
P1 N2 C13 C18 148.4(3) . . . . ?
C18 C13 C14 C15 -3.5(6) . . . . ?
N2 C13 C14 C15 175.9(4) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C14 C15 C16 C17 2.5(8) . . . . ?
C21 C22 C23 C24 1.6(8) . . . . ?
C22 C23 C24 C19 0.9(7) . . . . ?
C22 C23 C24 S2 -176.1(4) . . . . ?
C18 S2 C24 C23 138.8(4) . . . . ?
C18 S2 C24 C19 -38.3(4) . . . . ?
C14 C13 C18 C17 3.6(6) . . . . ?
N2 C13 C18 C17 -175.9(4) . . . . ?
C14 C13 C18 S2 -177.9(3) . . . . ?
N2 C13 C18 S2 2.7(5) . . . . ?
C24 S2 C18 C13 38.5(4) . . . . ?
C24 S2 C18 C17 -142.9(4) . . . . ?
C25 N3 C31 C36 -47.0(5) . . . . ?
P1 N3 C31 C36 125.1(4) . . . . ?
C25 N3 C31 C32 129.8(4) . . . . ?
P1 N3 C31 C32 -58.2(5) . . . . ?
C36 C31 C32 C33 -6.0(7) . . . . ?
N3 C31 C32 C33 177.2(4) . . . . ?
C31 C32 C33 C34 2.8(8) . . . . ?
C32 C33 C34 C35 1.9(10) . . . . ?
C33 C34 C35 C36 -3.3(10) . . . . ?
C32 C31 C36 C35 4.6(7) . . . . ?
N3 C31 C36 C35 -178.6(4) . . . . ?
C32 C31 C36 S3 -173.4(3) . . . . ?
N3 C31 C36 S3 3.5(6) . . . . ?
C34 C35 C36 C31 0.0(8) . . . . ?
C34 C35 C36 S3 178.0(5) . . . . ?
C30 S3 C36 C31 32.5(4) . . . . ?
C30 S3 C36 C35 -145.5(4) . . . . ?
C36 S3 C30 C25 -34.0(4) . . . . ?
C36 S3 C30 C29 143.2(4) . . . . ?
C29 C30 C25 C26 -2.9(6) . . . . ?
S3 C30 C25 C26 174.2(4) . . . . ?
C29 C30 C25 N3 -177.8(4) . . . . ?
S3 C30 C25 N3 -0.8(5) . . . . ?
C31 N3 C25 C26 -129.6(4) . . . . ?
P1 N3 C25 C26 58.4(5) . . . . ?
C31 N3 C25 C30 45.2(5) . . . . ?
P1 N3 C25 C30 -126.8(4) . . . . ?
C30 C25 C26 C27 5.5(7) . . . . ?
N3 C25 C26 C27 -179.7(4) . . . . ?
C25 C26 C27 C28 -4.4(8) . . . . ?
C26 C27 C28 C29 0.5(10) . . . . ?
C27 C28 C29 C30 2.1(10) . . . . ?
C25 C30 C29 C28 -0.9(8) . . . . ?
S3 C30 C29 C28 -178.1(5) . . . . ?
C1 N1 C7 C8 -130.2(4) . . . . ?
P1 N1 C7 C8 57.0(5) . . . . ?
C1 N1 C7 C12 47.2(5) . . . . ?
P1 N1 C7 C12 -125.6(3) . . . . ?
C8 C7 C12 C11 -0.2(6) . . . . ?
N1 C7 C12 C11 -177.7(4) . . . . ?
C8 C7 C12 S1 176.7(3) . . . . ?
N1 C7 C12 S1 -0.8(5) . . . . ?
C6 S1 C12 C11 139.5(4) . . . . ?
C6 S1 C12 C7 -37.3(4) . . . . ?
C5 C4 C3 C2 0.1(8) . . . . ?
C4 C3 C2 C1 1.7(7) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
N1 C1 C2 C3 -179.6(4) . . . . ?
C7 C12 C11 C10 -1.3(7) . . . . ?
S1 C12 C11 C10 -178.1(4) . . . . ?
C12 C11 C10 C9 1.4(8) . . . . ?
C11 C10 C9 C8 -0.1(8) . . . . ?
C12 C7 C8 C9 1.5(6) . . . . ?
N1 C7 C8 C9 178.9(4) . . . . ?
C10 C9 C8 C7 -1.4(8) . . . . ?
C23 C24 C19 C20 -4.0(6) . . . . ?
S2 C24 C19 C20 173.2(3) . . . . ?
C23 C24 C19 N2 -179.7(4) . . . . ?
S2 C24 C19 N2 -2.6(5) . . . . ?
C13 N2 C19 C24 54.6(5) . . . . ?
P1 N2 C19 C24 -147.6(3) . . . . ?
C13 N2 C19 C20 -121.1(4) . . . . ?
P1 N2 C19 C20 36.7(5) . . . . ?
C24 C19 C20 C21 4.4(6) . . . . ?
N2 C19 C20 C21 179.9(4) . . . . ?
C23 C22 C21 C20 -1.2(7) . . . . ?
C19 C20 C21 C22 -1.8(6) . . . . ?
C15 C16 C17 C18 -2.4(8) . . . . ?
C13 C18 C17 C16 -0.6(7) . . . . ?
S2 C18 C17 C16 -179.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H17 N1 0.93 2.49 3.058(6) 119.9 .
C14 H9 S4 0.93 2.90 3.618(5) 134.5 .
C26 H17 N1 0.93 2.49 3.058(6) 119.9 .
C8 H5 N3 0.93 2.58 3.233(6) 127.3 .
C20 H13 S4 0.93 2.96 3.667(5) 134.3 .

_refine_diff_density_max         0.136
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.024



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1977279'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N3 O P S3'
_chemical_formula_weight         641.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.1703(13)
_cell_length_b                   14.9942(8)
_cell_length_c                   17.8873(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.2030(10)
_cell_angle_gamma                90
_cell_volume                     6793.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7860
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            100810
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.979
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7860
_reflns_number_gt                5367
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1992P)²+21.2554P] 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         7860
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.2186
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   0.705
_refine_ls_restrained_S_all      0.705
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42683(3) 0.24712(6) 0.11455(5) 0.0513(2) Uani 1 1 d . . . . .
S3 S 0.25514(4) 0.38040(7) -0.34659(5) 0.0552(3) Uani 1 1 d . . . . .
S2 S 0.27781(3) 0.43670(6) 0.01377(5) 0.0474(2) Uani 1 1 d . . . . .
P1 P 0.38849(3) 0.36992(5) -0.11099(4) 0.0332(2) Uani 1 1 d . . . . .
C35 C 0.32372(19) 0.3001(3) -0.4047(2) 0.0731(12) Uani 1 1 d . . . . .
H35 H 0.298204 0.310058 -0.455156 0.088 Uiso 1 1 calc R U . . .
N1 N 0.41986(8) 0.28467(16) -0.05172(13) 0.0352(5) Uani 1 1 d . . . . .
N2 N 0.35594(9) 0.42768(16) -0.06389(13) 0.0346(5) Uani 1 1 d . . . . .
O1 O 0.42574(8) 0.42168(15) -0.13551(12) 0.0443(5) Uani 1 1 d . . . . .
C4 C 0.35064(16) 0.0417(3) -0.0229(3) 0.0642(10) Uani 1 1 d . . . . .
H4 H 0.334113 -0.010674 -0.016920 0.077 Uiso 1 1 calc R U . . .
C3 C 0.35218(14) 0.0641(2) -0.0969(2) 0.0561(9) Uani 1 1 d . . . . .
H3 H 0.337726 0.025686 -0.140217 0.067 Uiso 1 1 calc R U . . .
C2 C 0.37506(13) 0.1430(2) -0.10689(19) 0.0461(7) Uani 1 1 d . . . . .
H2 H 0.376679 0.157147 -0.156576 0.055 Uiso 1 1 calc R U . . .
C1 C 0.39558(11) 0.2012(2) -0.04333(18) 0.0384(6) Uani 1 1 d . . . . .
N3 N 0.33928(9) 0.32656(17) -0.18978(13) 0.0357(5) Uani 1 1 d . . . . .
C25 C 0.28604(10) 0.31120(18) -0.19368(16) 0.0339(6) Uani 1 1 d . . . . .
C26 C 0.27487(11) 0.2762(2) -0.12999(17) 0.0384(6) Uani 1 1 d . . . . .
H26 H 0.302316 0.259389 -0.083370 0.046 Uiso 1 1 calc R U . . .
C27 C 0.22277(13) 0.2659(2) -0.1353(2) 0.0465(7) Uani 1 1 d . . . . .
H27 H 0.215641 0.244150 -0.091632 0.056 Uiso 1 1 calc R U . . .
C28 C 0.18187(13) 0.2877(3) -0.2047(2) 0.0564(9) Uani 1 1 d . . . . .
H28 H 0.147166 0.280375 -0.207913 0.068 Uiso 1 1 calc R U . . .
C22 C 0.41957(16) 0.4904(3) 0.1816(2) 0.0710(12) Uani 1 1 d . . . . .
H22 H 0.433504 0.501697 0.236368 0.085 Uiso 1 1 calc R U . . .
C21 C 0.45183(15) 0.4923(3) 0.1379(2) 0.0639(10) Uani 1 1 d . . . . .
H21 H 0.487329 0.506614 0.163023 0.077 Uiso 1 1 calc R U . . .
C20 C 0.43192(12) 0.4728(2) 0.05634(19) 0.0460(7) Uani 1 1 d . . . . .
H20 H 0.453703 0.475632 0.026524 0.055 Uiso 1 1 calc R U . . .
C19 C 0.37939(11) 0.44928(19) 0.02008(16) 0.0372(6) Uani 1 1 d . . . . .
C7 C 0.47229(11) 0.2971(2) 0.00731(17) 0.0387(6) Uani 1 1 d . . . . .
C12 C 0.48032(12) 0.2797(2) 0.08738(18) 0.0438(7) Uani 1 1 d . . . . .
C6 C 0.39568(11) 0.1766(2) 0.03129(18) 0.0422(7) Uani 1 1 d . . . . .
C5 C 0.37350(14) 0.0967(3) 0.0418(2) 0.0568(9) Uani 1 1 d . . . . .
H5 H 0.374052 0.080462 0.092254 0.068 Uiso 1 1 calc R U . . .
C11 C 0.53016(14) 0.2918(3) 0.1464(2) 0.0603(9) Uani 1 1 d . . . . .
H11 H 0.535640 0.279871 0.199802 0.072 Uiso 1 1 calc R U . . .
C10 C 0.57106(14) 0.3213(3) 0.1250(3) 0.0713(12) Uani 1 1 d . . . . .
H10 H 0.604023 0.331352 0.164336 0.086 Uiso 1 1 calc R U . . .
C9 C 0.56367(13) 0.3360(3) 0.0460(3) 0.0646(10) Uani 1 1 d . . . . .
H9 H 0.591890 0.354800 0.032173 0.078 Uiso 1 1 calc R U . . .
C8 C 0.51458(12) 0.3232(2) -0.0135(2) 0.0513(8) Uani 1 1 d . . . . .
H8 H 0.510037 0.332064 -0.067092 0.062 Uiso 1 1 calc R U . . .
C29 C 0.19207(13) 0.3202(3) -0.2689(2) 0.0549(8) Uani 1 1 d . . . . .
H29 H 0.164272 0.333821 -0.316177 0.066 Uiso 1 1 calc R U . . .
C30 C 0.24416(11) 0.3331(2) -0.26391(17) 0.0418(7) Uani 1 1 d . . . . .
C36 C 0.31410(14) 0.3239(2) -0.33586(18) 0.0506(8) Uani 1 1 d . . . . .
C34 C 0.3711(2) 0.2618(4) -0.3975(3) 0.0937(17) Uani 1 1 d . . . . .
H34 H 0.377747 0.246217 -0.443287 0.112 Uiso 1 1 calc R U . . .
C33 C 0.4090(2) 0.2463(4) -0.3230(3) 0.0867(15) Uani 1 1 d . . . . .
H33 H 0.441404 0.222093 -0.318832 0.104 Uiso 1 1 calc R U . . .
C32 C 0.39896(15) 0.2668(3) -0.2541(2) 0.0607(10) Uani 1 1 d . . . . .
H32 H 0.424119 0.254460 -0.203887 0.073 Uiso 1 1 calc R U . . .
C31 C 0.35107(12) 0.3060(2) -0.26048(17) 0.0426(7) Uani 1 1 d . . . . .
C13 C 0.31197(11) 0.48468(18) -0.10647(16) 0.0358(6) Uani 1 1 d . . . . .
C18 C 0.27248(12) 0.4935(2) -0.07526(17) 0.0402(6) Uani 1 1 d . . . . .
C24 C 0.34624(12) 0.4522(2) 0.06354(17) 0.0424(7) Uani 1 1 d . . . . .
C23 C 0.36654(15) 0.4719(3) 0.14472(19) 0.0591(10) Uani 1 1 d . . . . .
H23 H 0.344507 0.472544 0.174198 0.071 Uiso 1 1 calc R U . . .
C17 C 0.22889(14) 0.5479(2) -0.1139(2) 0.0541(8) Uani 1 1 d . . . . .
H17 H 0.202378 0.554810 -0.092973 0.065 Uiso 1 1 calc R U . . .
C16 C 0.22577(16) 0.5913(3) -0.1835(2) 0.0631(10) Uani 1 1 d . . . . .
H16 H 0.196418 0.626292 -0.210271 0.076 Uiso 1 1 calc R U . . .
C15 C 0.26505(15) 0.5836(2) -0.2137(2) 0.0567(9) Uani 1 1 d . . . . .
H15 H 0.262260 0.613472 -0.260639 0.068 Uiso 1 1 calc R U . . .
C14 C 0.30925(13) 0.5314(2) -0.17481(18) 0.0437(7) Uani 1 1 d . . . . .
H14 H 0.336594 0.527799 -0.194343 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.760(3) . ?
S1 C6 1.773(3) . ?
S3 C36 1.760(4) . ?
S3 C30 1.760(3) . ?
S2 C24 1.762(3) . ?
S2 C18 1.765(3) . ?
P1 O1 1.463(2) . ?
P1 N2 1.668(2) . ?
P1 N3 1.683(2) . ?
P1 N1 1.682(2) . ?
C35 C34 1.373(7) . ?
C35 C36 1.395(5) . ?
C35 H35 0.9300 . ?
N1 C1 1.448(4) . ?
N1 C7 1.446(3) . ?
N2 C19 1.440(3) . ?
N2 C13 1.442(3) . ?
C4 C5 1.374(6) . ?
C4 C3 1.380(6) . ?
C4 H4 0.9300 . ?
C3 C2 1.379(5) . ?
C3 H3 0.9300 . ?
C2 C1 1.380(4) . ?
C2 H2 0.9300 . ?
C1 C6 1.384(4) . ?
N3 C25 1.441(3) . ?
N3 C31 1.446(3) . ?
C25 C30 1.395(4) . ?
C25 C26 1.384(4) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9300 . ?
C22 C21 1.368(6) . ?
C22 C23 1.379(6) . ?
C22 H22 0.9300 . ?
C21 C20 1.392(5) . ?
C21 H21 0.9300 . ?
C20 C19 1.383(4) . ?
C20 H20 0.9300 . ?
C19 C24 1.387(4) . ?
C7 C8 1.387(4) . ?
C7 C12 1.393(4) . ?
C12 C11 1.395(4) . ?
C6 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C11 C10 1.373(6) . ?
C11 H11 0.9300 . ?
C10 C9 1.371(6) . ?
C10 H10 0.9300 . ?
C9 C8 1.387(5) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C29 C30 1.399(4) . ?
C29 H29 0.9300 . ?
C36 C31 1.385(4) . ?
C34 C33 1.376(7) . ?
C34 H34 0.9300 . ?
C33 C32 1.390(5) . ?
C33 H33 0.9300 . ?
C32 C31 1.394(5) . ?
C32 H32 0.9300 . ?
C13 C14 1.387(4) . ?
C13 C18 1.383(4) . ?
C18 C17 1.398(4) . ?
C24 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C17 C16 1.380(5) . ?
C17 H17 0.9300 . ?
C16 C15 1.364(6) . ?
C16 H16 0.9300 . ?
C15 C14 1.391(5) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?

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
C12 S1 C6 97.17(14) . . ?
C36 S3 C30 97.97(15) . . ?
C24 S2 C18 96.87(15) . . ?
O1 P1 N2 115.26(13) . . ?
O1 P1 N3 112.34(12) . . ?
N2 P1 N3 102.57(11) . . ?
O1 P1 N1 110.14(12) . . ?
N2 P1 N1 108.46(11) . . ?
N3 P1 N1 107.58(12) . . ?
C34 C35 C36 119.5(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C1 N1 C7 113.6(2) . . ?
C1 N1 P1 125.19(18) . . ?
C7 N1 P1 120.21(19) . . ?
C19 N2 C13 112.8(2) . . ?
C19 N2 P1 121.88(18) . . ?
C13 N2 P1 122.03(18) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 N1 121.6(3) . . ?
C6 C1 N1 119.2(3) . . ?
C25 N3 C31 117.4(2) . . ?
C25 N3 P1 125.57(18) . . ?
C31 N3 P1 117.03(19) . . ?
C30 C25 C26 118.7(3) . . ?
C30 C25 N3 118.9(2) . . ?
C26 C25 N3 122.4(2) . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.8 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C19 C24 119.9(3) . . ?
C20 C19 N2 122.6(3) . . ?
C24 C19 N2 117.4(2) . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 N1 122.2(3) . . ?
C12 C7 N1 118.3(3) . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 S1 120.0(3) . . ?
C7 C12 S1 119.8(2) . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 S1 119.0(2) . . ?
C5 C6 S1 120.1(3) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.1(3) . . ?
C25 C30 S3 121.4(2) . . ?
C29 C30 S3 118.5(2) . . ?
C31 C36 C35 120.6(4) . . ?
C31 C36 S3 120.7(2) . . ?
C35 C36 S3 118.7(3) . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 N3 119.9(3) . . ?
C32 C31 N3 120.9(3) . . ?
C14 C13 C18 120.4(3) . . ?
C14 C13 N2 122.3(3) . . ?
C18 C13 N2 117.3(2) . . ?
C13 C18 C17 119.9(3) . . ?
C13 C18 S2 119.7(2) . . ?
C17 C18 S2 120.4(3) . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 S2 120.3(3) . . ?
C19 C24 S2 119.5(2) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?

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 P1 N1 C1 -152.7(2) . . . . ?
N2 P1 N1 C1 80.3(2) . . . . ?
N3 P1 N1 C1 -30.0(2) . . . . ?
O1 P1 N1 C7 39.3(2) . . . . ?
N2 P1 N1 C7 -87.7(2) . . . . ?
N3 P1 N1 C7 162.0(2) . . . . ?
O1 P1 N2 C19 -80.6(2) . . . . ?
N3 P1 N2 C19 157.0(2) . . . . ?
N1 P1 N2 C19 43.4(2) . . . . ?
O1 P1 N2 C13 77.3(2) . . . . ?
N3 P1 N2 C13 -45.1(2) . . . . ?
N1 P1 N2 C13 -158.7(2) . . . . ?
C5 C4 C3 C2 -2.2(6) . . . . ?
C4 C3 C2 C1 -1.4(5) . . . . ?
C3 C2 C1 C6 3.9(5) . . . . ?
C3 C2 C1 N1 -180.0(3) . . . . ?
C7 N1 C1 C2 -127.1(3) . . . . ?
P1 N1 C1 C2 64.2(3) . . . . ?
C7 N1 C1 C6 49.1(3) . . . . ?
P1 N1 C1 C6 -119.6(3) . . . . ?
O1 P1 N3 C25 -148.3(2) . . . . ?
N2 P1 N3 C25 -24.0(3) . . . . ?
N1 P1 N3 C25 90.3(2) . . . . ?
O1 P1 N3 C31 29.4(3) . . . . ?
N2 P1 N3 C31 153.7(2) . . . . ?
N1 P1 N3 C31 -92.0(2) . . . . ?
C31 N3 C25 C30 -40.3(4) . . . . ?
P1 N3 C25 C30 137.4(2) . . . . ?
C31 N3 C25 C26 140.3(3) . . . . ?
P1 N3 C25 C26 -42.1(4) . . . . ?
C30 C25 C26 C27 -2.1(4) . . . . ?
N3 C25 C26 C27 177.3(3) . . . . ?
C25 C26 C27 C28 2.1(5) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C23 C22 C21 C20 -2.0(7) . . . . ?
C22 C21 C20 C19 -1.7(6) . . . . ?
C21 C20 C19 C24 5.2(5) . . . . ?
C21 C20 C19 N2 -179.6(3) . . . . ?
C13 N2 C19 C20 -121.4(3) . . . . ?
P1 N2 C19 C20 38.4(4) . . . . ?
C13 N2 C19 C24 53.9(3) . . . . ?
P1 N2 C19 C24 -146.3(2) . . . . ?
C1 N1 C7 C8 131.3(3) . . . . ?
P1 N1 C7 C8 -59.4(4) . . . . ?
C1 N1 C7 C12 -47.0(4) . . . . ?
P1 N1 C7 C12 122.3(3) . . . . ?
C8 C7 C12 C11 2.3(5) . . . . ?
N1 C7 C12 C11 -179.3(3) . . . . ?
C8 C7 C12 S1 179.6(3) . . . . ?
N1 C7 C12 S1 -2.0(4) . . . . ?
C6 S1 C12 C11 -143.2(3) . . . . ?
C6 S1 C12 C7 39.5(3) . . . . ?
C2 C1 C6 C5 -2.9(4) . . . . ?
N1 C1 C6 C5 -179.1(3) . . . . ?
C2 C1 C6 S1 174.9(2) . . . . ?
N1 C1 C6 S1 -1.3(4) . . . . ?
C12 S1 C6 C1 -37.6(3) . . . . ?
C12 S1 C6 C5 140.2(3) . . . . ?
C3 C4 C5 C6 3.2(6) . . . . ?
C1 C6 C5 C4 -0.6(5) . . . . ?
S1 C6 C5 C4 -178.4(3) . . . . ?
C7 C12 C11 C10 0.4(6) . . . . ?
S1 C12 C11 C10 -176.9(3) . . . . ?
C12 C11 C10 C9 -2.2(7) . . . . ?
C11 C10 C9 C8 1.4(7) . . . . ?
C12 C7 C8 C9 -3.2(5) . . . . ?
N1 C7 C8 C9 178.5(3) . . . . ?
C10 C9 C8 C7 1.4(6) . . . . ?
C27 C28 C29 C30 -1.3(6) . . . . ?
C26 C25 C30 C29 0.5(5) . . . . ?
N3 C25 C30 C29 -179.0(3) . . . . ?
C26 C25 C30 S3 178.5(2) . . . . ?
N3 C25 C30 S3 -1.0(4) . . . . ?
C28 C29 C30 C25 1.2(5) . . . . ?
C28 C29 C30 S3 -176.8(3) . . . . ?
C36 S3 C30 C25 34.5(3) . . . . ?
C36 S3 C30 C29 -147.5(3) . . . . ?
C34 C35 C36 C31 -2.6(6) . . . . ?
C34 C35 C36 S3 175.3(4) . . . . ?
C30 S3 C36 C31 -36.7(3) . . . . ?
C30 S3 C36 C35 145.4(3) . . . . ?
C36 C35 C34 C33 0.4(8) . . . . ?
C35 C34 C33 C32 2.0(9) . . . . ?
C34 C33 C32 C31 -2.2(8) . . . . ?
C35 C36 C31 C32 2.4(5) . . . . ?
S3 C36 C31 C32 -175.5(3) . . . . ?
C35 C36 C31 N3 -176.5(3) . . . . ?
S3 C36 C31 N3 5.6(4) . . . . ?
C33 C32 C31 C36 0.0(6) . . . . ?
C33 C32 C31 N3 178.9(4) . . . . ?
C25 N3 C31 C36 38.0(4) . . . . ?
P1 N3 C31 C36 -139.9(3) . . . . ?
C25 N3 C31 C32 -140.9(3) . . . . ?
P1 N3 C31 C32 41.2(4) . . . . ?
C19 N2 C13 C14 126.3(3) . . . . ?
P1 N2 C13 C14 -33.5(4) . . . . ?
C19 N2 C13 C18 -52.0(3) . . . . ?
P1 N2 C13 C18 148.2(2) . . . . ?
C14 C13 C18 C17 1.6(5) . . . . ?
N2 C13 C18 C17 179.9(3) . . . . ?
C14 C13 C18 S2 -177.7(2) . . . . ?
N2 C13 C18 S2 0.6(4) . . . . ?
C24 S2 C18 C13 38.6(3) . . . . ?
C24 S2 C18 C17 -140.7(3) . . . . ?
C20 C19 C24 C23 -5.1(5) . . . . ?
N2 C19 C24 C23 179.4(3) . . . . ?
C20 C19 C24 S2 171.6(2) . . . . ?
N2 C19 C24 S2 -3.9(4) . . . . ?
C18 S2 C24 C23 139.8(3) . . . . ?
C18 S2 C24 C19 -36.8(3) . . . . ?
C19 C24 C23 C22 1.4(5) . . . . ?
S2 C24 C23 C22 -175.2(3) . . . . ?
C21 C22 C23 C24 2.1(6) . . . . ?
C13 C18 C17 C16 0.8(5) . . . . ?
S2 C18 C17 C16 -179.9(3) . . . . ?
C18 C17 C16 C15 -1.7(6) . . . . ?
C17 C16 C15 C14 0.2(6) . . . . ?
C18 C13 C14 C15 -3.2(4) . . . . ?
N2 C13 C14 C15 178.6(3) . . . . ?
C16 C15 C14 C13 2.3(5) . . . . ?

_refine_diff_density_max         1.189
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1916789'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N3 P0.50 S4 Se'
_chemical_formula_weight         704.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.3508(4)
_cell_length_b                   14.3508(7)
_cell_length_c                   11.9256(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.3960(10)
_cell_angle_gamma                90
_cell_volume                     1490.02(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6851
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.562

_exptl_crystal_description       'block cube'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             733
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.601
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            48856
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6851
_reflns_number_gt                6242
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.996

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0314P)²+0.1742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6851
_refine_ls_number_parameters     493
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.001
_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
SE1 Se 0.41892(3) 0.58854(2) 0.76859(3) 0.01270(8) Uani 1 1 d . . . . .
P1 P 0.60151(9) 0.51687(6) 0.74731(7) 0.00882(16) Uani 1 1 d . . . . .
S1 S 0.49585(11) 0.39043(6) 0.39558(8) 0.0209(2) Uani 1 1 d . . . . .
S3 S 0.82433(10) 0.55612(6) 1.12579(7) 0.01699(18) Uani 1 1 d . . . . .
S2 S 0.97849(8) 0.59608(7) 0.62049(7) 0.01606(17) Uani 1 1 d . . . . .
N1 N 0.5461(3) 0.42341(18) 0.6558(2) 0.0103(5) Uani 1 1 d . . . . .
N3 N 0.7259(3) 0.47662(19) 0.8799(2) 0.0096(6) Uani 1 1 d . . . . .
N2 N 0.7148(3) 0.5790(2) 0.6936(2) 0.0094(5) Uani 1 1 d . . . . .
C7 C 0.3876(4) 0.4065(2) 0.5794(3) 0.0121(7) Uani 1 1 d . . . . .
C12 C 0.3505(4) 0.3933(2) 0.4568(3) 0.0156(7) Uani 1 1 d . . . . .
C11 C 0.1986(4) 0.3791(3) 0.3810(4) 0.0242(8) Uani 1 1 d . . . . .
C10 C 0.0850(4) 0.3780(3) 0.4284(4) 0.0281(9) Uani 1 1 d . . . . .
C9 C 0.1215(4) 0.3861(3) 0.5512(4) 0.0241(8) Uani 1 1 d . . . . .
C8 C 0.2729(4) 0.3985(2) 0.6270(3) 0.0155(7) Uani 1 1 d . . . . .
C6 C 0.6425(4) 0.3404(2) 0.5185(3) 0.0169(7) Uani 1 1 d . . . . .
C5 C 0.7423(4) 0.2773(3) 0.4964(4) 0.0245(9) Uani 1 1 d . . . . .
C4 C 0.8562(5) 0.2350(3) 0.5914(4) 0.0279(9) Uani 1 1 d . . . . .
C3 C 0.8672(4) 0.2527(3) 0.7074(4) 0.0258(9) Uani 1 1 d . . . . .
C2 C 0.7639(4) 0.3128(2) 0.7296(3) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.6549(4) 0.3599(2) 0.6359(3) 0.0137(7) Uani 1 1 d . . . . .
C25 C 0.8899(4) 0.4895(2) 0.9349(3) 0.0114(7) Uani 1 1 d . . . . .
C30 C 0.9497(4) 0.5227(2) 1.0530(3) 0.0139(7) Uani 1 1 d . . . . .
C36 C 0.6910(4) 0.4640(2) 1.0737(3) 0.0129(7) Uani 1 1 d . . . . .
C35 C 0.6285(4) 0.4213(2) 1.1487(3) 0.0163(7) Uani 1 1 d . . . . .
C34 C 0.5277(4) 0.3475(3) 1.1075(3) 0.0176(7) Uani 1 1 d . . . . .
C33 C 0.4939(4) 0.3150(2) 0.9917(3) 0.0168(7) Uani 1 1 d . . . . .
C32 C 0.5580(4) 0.3567(2) 0.9164(3) 0.0146(7) Uani 1 1 d . . . . .
C31 C 0.6552(4) 0.4326(2) 0.9556(3) 0.0108(6) Uani 1 1 d . . . . .
C29 C 1.1070(4) 0.5321(2) 1.1124(3) 0.0185(7) Uani 1 1 d . . . . .
C28 C 1.2055(4) 0.5122(3) 1.0528(3) 0.0219(8) Uani 1 1 d . . . . .
C27 C 1.1467(4) 0.4815(2) 0.9346(3) 0.0180(7) Uani 1 1 d . . . . .
C26 C 0.9901(4) 0.4683(2) 0.8771(3) 0.0136(7) Uani 1 1 d . . . . .
C19 C 0.6686(3) 0.5964(3) 0.5660(2) 0.0114(6) Uani 1 1 d . . . . .
C20 C 0.5175(4) 0.6106(2) 0.4913(3) 0.0137(7) Uani 1 1 d . . . . .
C21 C 0.4834(4) 0.6273(2) 0.3695(3) 0.0169(7) Uani 1 1 d . . . . .
C22 C 0.5980(4) 0.6316(2) 0.3235(3) 0.0194(8) Uani 1 1 d . . . . .
C23 C 0.7497(4) 0.6208(2) 0.3985(3) 0.0179(7) Uani 1 1 d . . . . .
C24 C 0.7856(3) 0.6037(2) 0.5202(3) 0.0132(7) Uani 1 1 d . . . . .
C18 C 0.9564(4) 0.6594(2) 0.7401(3) 0.0133(7) Uani 1 1 d . . . . .
C17 C 1.0702(4) 0.7184(2) 0.8101(3) 0.0185(8) Uani 1 1 d . . . . .
C16 C 1.0511(4) 0.7658(3) 0.9049(3) 0.0215(8) Uani 1 1 d . . . . .
C15 C 0.9164(4) 0.7564(2) 0.9264(3) 0.0185(7) Uani 1 1 d . . . . .
C14 C 0.8005(4) 0.6976(2) 0.8566(3) 0.0144(7) Uani 1 1 d . . . . .
C13 C 0.8236(4) 0.6464(2) 0.7654(3) 0.0113(6) Uani 1 1 d . . . . .
H17 H 0.489(4) 0.322(3) 1.159(3) 0.011(9) Uiso 1 1 d . . . . .
H19 H 0.543(4) 0.330(2) 0.840(3) 0.012(9) Uiso 1 1 d . . . . .
H23 H 1.213(4) 0.470(3) 0.895(3) 0.015(9) Uiso 1 1 d . . . . .
H27 H 0.376(4) 0.637(3) 0.320(3) 0.017(10) Uiso 1 1 d . . . . .
H33A H 1.139(5) 0.803(3) 0.959(3) 0.028(11) Uiso 1 1 d . . . . .
H24 H 0.958(4) 0.445(2) 0.800(3) 0.008(9) Uiso 1 1 d . . . . .
H26 H 0.441(4) 0.605(3) 0.523(3) 0.023(10) Uiso 1 1 d . . . . .
H21 H 1.143(4) 0.553(2) 1.197(3) 0.014(9) Uiso 1 1 d . . . . .
H11 H 0.762(4) 0.319(2) 0.808(3) 0.009(9) Uiso 1 1 d . . . . .
H28 H 0.574(4) 0.647(3) 0.244(4) 0.034(13) Uiso 1 1 d . . . . .
H3 H 0.178(4) 0.372(2) 0.298(3) 0.013(9) Uiso 1 1 d . . . . .
H35 H 0.709(5) 0.693(3) 0.875(4) 0.028(12) Uiso 1 1 d . . . . .
H22 H 1.310(4) 0.520(3) 1.096(3) 0.022(10) Uiso 1 1 d . . . . .
H6 H 0.296(4) 0.403(3) 0.714(3) 0.016(9) Uiso 1 1 d . . . . .
H16 H 0.661(4) 0.447(3) 1.225(3) 0.020(10) Uiso 1 1 d . . . . .
H4 H -0.016(5) 0.366(3) 0.380(4) 0.028(11) Uiso 1 1 d . . . . .
H32 H 1.166(4) 0.729(3) 0.794(3) 0.019(10) Uiso 1 1 d . . . . .
H9 H 0.920(4) 0.192(3) 0.572(3) 0.024(11) Uiso 1 1 d . . . . .
H8 H 0.728(4) 0.266(3) 0.408(4) 0.022(11) Uiso 1 1 d . . . . .
H29 H 0.833(4) 0.626(2) 0.370(3) 0.009(9) Uiso 1 1 d . . . . .
H18 H 0.428(4) 0.264(3) 0.967(3) 0.023(10) Uiso 1 1 d . . . . .
H33B H 0.895(4) 0.790(3) 0.990(3) 0.020(10) Uiso 1 1 d . . . . .
H5 H 0.045(4) 0.385(3) 0.589(3) 0.020(10) Uiso 1 1 d . . . . .
H10 H 0.932(4) 0.223(3) 0.766(3) 0.022(11) Uiso 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 P1 2.0865(8) . ?
P1 N2 1.680(3) . ?
P1 N3 1.687(3) . ?
P1 N1 1.687(3) . ?
S1 C6 1.754(4) . ?
S1 C12 1.762(3) . ?
S3 C30 1.761(3) . ?
S3 C36 1.767(3) . ?
S2 C18 1.766(3) . ?
S2 C24 1.767(3) . ?
N1 C7 1.449(4) . ?
N1 C1 1.449(4) . ?
N3 C25 1.443(4) . ?
N3 C31 1.444(4) . ?
N2 C13 1.438(4) . ?
N2 C19 1.445(4) . ?
C7 C12 1.387(4) . ?
C7 C8 1.389(5) . ?
C12 C11 1.393(5) . ?
C11 C10 1.373(6) . ?
C11 H3 0.94(4) . ?
C10 C9 1.383(6) . ?
C10 H4 0.93(4) . ?
C9 C8 1.385(5) . ?
C9 H5 0.97(4) . ?
C8 H6 0.99(3) . ?
C6 C1 1.391(5) . ?
C6 C5 1.393(5) . ?
C5 C4 1.381(6) . ?
C5 H8 1.02(4) . ?
C4 C3 1.374(6) . ?
C4 H9 0.94(4) . ?
C3 C2 1.390(5) . ?
C3 H10 0.86(4) . ?
C2 C1 1.383(5) . ?
C2 H11 0.95(3) . ?
C25 C26 1.385(5) . ?
C25 C30 1.395(5) . ?
C30 C29 1.387(5) . ?
C36 C35 1.378(5) . ?
C36 C31 1.398(4) . ?
C35 C34 1.384(5) . ?
C35 H16 0.92(4) . ?
C34 C33 1.381(5) . ?
C34 H17 0.90(4) . ?
C33 C32 1.384(5) . ?
C33 H18 0.93(4) . ?
C32 C31 1.386(5) . ?
C32 H19 0.95(4) . ?
C29 C28 1.384(5) . ?
C29 H21 0.98(3) . ?
C28 C27 1.384(5) . ?
C28 H22 0.93(4) . ?
C27 C26 1.385(5) . ?
C27 H23 0.92(4) . ?
C26 H24 0.92(4) . ?
C19 C20 1.383(4) . ?
C19 C24 1.394(4) . ?
C20 C21 1.389(5) . ?
C20 H26 0.93(4) . ?
C21 C22 1.372(5) . ?
C21 H27 0.97(4) . ?
C22 C23 1.382(5) . ?
C22 H28 0.92(4) . ?
C23 C24 1.387(4) . ?
C23 H29 0.96(3) . ?
C18 C17 1.378(5) . ?
C18 C13 1.392(5) . ?
C17 C16 1.386(5) . ?
C17 H32 0.99(4) . ?
C16 C15 1.381(5) . ?
C16 H33A 1.00(4) . ?
C15 C14 1.386(5) . ?
C15 H33B 0.98(4) . ?
C14 C13 1.393(5) . ?
C14 H35 0.96(4) . ?

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
N2 P1 N3 102.96(13) . . ?
N2 P1 N1 105.27(13) . . ?
N3 P1 N1 106.16(14) . . ?
N2 P1 SE1 116.26(10) . . ?
N3 P1 SE1 111.69(10) . . ?
N1 P1 SE1 113.49(10) . . ?
C6 S1 C12 98.61(16) . . ?
C30 S3 C36 97.70(16) . . ?
C18 S2 C24 97.08(15) . . ?
C7 N1 C1 114.2(2) . . ?
C7 N1 P1 122.8(2) . . ?
C1 N1 P1 122.5(2) . . ?
C25 N3 C31 115.1(2) . . ?
C25 N3 P1 129.6(2) . . ?
C31 N3 P1 114.8(2) . . ?
C13 N2 C19 112.7(3) . . ?
C13 N2 P1 122.6(2) . . ?
C19 N2 P1 120.3(2) . . ?
C12 C7 C8 119.1(3) . . ?
C12 C7 N1 119.4(3) . . ?
C8 C7 N1 121.4(3) . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 S1 120.4(3) . . ?
C11 C12 S1 119.1(3) . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H3 122(2) . . ?
C12 C11 H3 118(2) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H4 121(3) . . ?
C9 C10 H4 119(3) . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H5 124(2) . . ?
C8 C9 H5 116(2) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H6 118(2) . . ?
C7 C8 H6 122(2) . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 S1 120.8(3) . . ?
C5 C6 S1 118.8(3) . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H8 123(2) . . ?
C6 C5 H8 117(2) . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H9 123(2) . . ?
C5 C4 H9 117(2) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H10 120(3) . . ?
C2 C3 H10 120(3) . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H11 118(2) . . ?
C3 C2 H11 121(2) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 N1 122.0(3) . . ?
C6 C1 N1 119.1(3) . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 N3 123.1(3) . . ?
C30 C25 N3 118.1(3) . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 S3 119.6(3) . . ?
C25 C30 S3 119.8(2) . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 S3 121.1(3) . . ?
C31 C36 S3 118.3(2) . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H16 114(2) . . ?
C34 C35 H16 126(2) . . ?
C33 C34 C35 119.4(3) . . ?
C33 C34 H17 123(2) . . ?
C35 C34 H17 118(2) . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H18 118(2) . . ?
C32 C33 H18 121(2) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H19 120(2) . . ?
C31 C32 H19 120(2) . . ?
C32 C31 C36 118.7(3) . . ?
C32 C31 N3 121.7(3) . . ?
C36 C31 N3 119.5(3) . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H21 123(2) . . ?
C30 C29 H21 117(2) . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H22 117(2) . . ?
C27 C28 H22 123(2) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H23 119(2) . . ?
C26 C27 H23 121(2) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H24 117(2) . . ?
C25 C26 H24 123(2) . . ?
C20 C19 C24 120.0(3) . . ?
C20 C19 N2 123.2(3) . . ?
C24 C19 N2 116.7(2) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H26 119(2) . . ?
C21 C20 H26 121(2) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H27 123(2) . . ?
C20 C21 H27 117(2) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H28 119(2) . . ?
C23 C22 H28 120(2) . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H29 122(2) . . ?
C24 C23 H29 118(2) . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 S2 121.1(3) . . ?
C19 C24 S2 118.9(2) . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 S2 120.9(3) . . ?
C13 C18 S2 118.9(2) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H32 122(2) . . ?
C16 C17 H32 118(2) . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H33A 122(2) . . ?
C17 C16 H33A 118(2) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H33B 123(2) . . ?
C14 C15 H33B 116(2) . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H35 118(3) . . ?
C13 C14 H35 123(3) . . ?
C18 C13 C14 120.2(3) . . ?
C18 C13 N2 117.0(3) . . ?
C14 C13 N2 122.8(3) . . ?

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
N2 P1 N1 C7 -115.5(3) . . . . ?
N3 P1 N1 C7 135.8(2) . . . . ?
SE1 P1 N1 C7 12.8(3) . . . . ?
N2 P1 N1 C1 56.6(3) . . . . ?
N3 P1 N1 C1 -52.2(3) . . . . ?
SE1 P1 N1 C1 -175.2(2) . . . . ?
N2 P1 N3 C25 -1.2(3) . . . . ?
N1 P1 N3 C25 109.2(3) . . . . ?
SE1 P1 N3 C25 -126.6(3) . . . . ?
N2 P1 N3 C31 170.4(2) . . . . ?
N1 P1 N3 C31 -79.2(2) . . . . ?
SE1 P1 N3 C31 44.9(2) . . . . ?
N3 P1 N2 C13 -48.5(3) . . . . ?
N1 P1 N2 C13 -159.5(2) . . . . ?
SE1 P1 N2 C13 73.9(2) . . . . ?
N3 P1 N2 C19 156.8(2) . . . . ?
N1 P1 N2 C19 45.8(3) . . . . ?
SE1 P1 N2 C19 -80.8(3) . . . . ?
C1 N1 C7 C12 -47.3(4) . . . . ?
P1 N1 C7 C12 125.4(3) . . . . ?
C1 N1 C7 C8 129.4(3) . . . . ?
P1 N1 C7 C8 -58.0(4) . . . . ?
C8 C7 C12 C11 4.8(5) . . . . ?
N1 C7 C12 C11 -178.5(3) . . . . ?
C8 C7 C12 S1 -173.1(3) . . . . ?
N1 C7 C12 S1 3.6(4) . . . . ?
C6 S1 C12 C7 32.5(3) . . . . ?
C6 S1 C12 C11 -145.4(3) . . . . ?
C7 C12 C11 C10 -0.2(5) . . . . ?
S1 C12 C11 C10 177.7(3) . . . . ?
C12 C11 C10 C9 -3.3(6) . . . . ?
C11 C10 C9 C8 2.1(6) . . . . ?
C10 C9 C8 C7 2.5(5) . . . . ?
C12 C7 C8 C9 -5.9(5) . . . . ?
N1 C7 C8 C9 177.4(3) . . . . ?
C12 S1 C6 C1 -33.9(3) . . . . ?
C12 S1 C6 C5 143.1(3) . . . . ?
C1 C6 C5 C4 -1.3(5) . . . . ?
S1 C6 C5 C4 -178.3(3) . . . . ?
C6 C5 C4 C3 2.4(6) . . . . ?
C5 C4 C3 C2 0.2(6) . . . . ?
C4 C3 C2 C1 -4.0(6) . . . . ?
C3 C2 C1 C6 5.0(5) . . . . ?
C3 C2 C1 N1 -179.7(3) . . . . ?
C5 C6 C1 C2 -2.4(5) . . . . ?
S1 C6 C1 C2 174.5(3) . . . . ?
C5 C6 C1 N1 -177.9(3) . . . . ?
S1 C6 C1 N1 -0.9(4) . . . . ?
C7 N1 C1 C2 -129.6(3) . . . . ?
P1 N1 C1 C2 57.8(4) . . . . ?
C7 N1 C1 C6 45.7(4) . . . . ?
P1 N1 C1 C6 -126.9(3) . . . . ?
C31 N3 C25 C26 134.3(3) . . . . ?
P1 N3 C25 C26 -54.1(4) . . . . ?
C31 N3 C25 C30 -44.0(4) . . . . ?
P1 N3 C25 C30 127.6(3) . . . . ?
C26 C25 C30 C29 -1.6(5) . . . . ?
N3 C25 C30 C29 176.8(3) . . . . ?
C26 C25 C30 S3 176.6(2) . . . . ?
N3 C25 C30 S3 -5.0(4) . . . . ?
C36 S3 C30 C29 -140.7(3) . . . . ?
C36 S3 C30 C25 41.1(3) . . . . ?
C30 S3 C36 C35 139.6(3) . . . . ?
C30 S3 C36 C31 -37.7(3) . . . . ?
C31 C36 C35 C34 -0.9(5) . . . . ?
S3 C36 C35 C34 -178.1(3) . . . . ?
C36 C35 C34 C33 2.0(5) . . . . ?
C35 C34 C33 C32 -1.1(5) . . . . ?
C34 C33 C32 C31 -1.0(5) . . . . ?
C33 C32 C31 C36 2.1(5) . . . . ?
C33 C32 C31 N3 178.9(3) . . . . ?
C35 C36 C31 C32 -1.2(5) . . . . ?
S3 C36 C31 C32 176.1(2) . . . . ?
C35 C36 C31 N3 -178.1(3) . . . . ?
S3 C36 C31 N3 -0.8(4) . . . . ?
C25 N3 C31 C32 -129.3(3) . . . . ?
P1 N3 C31 C32 57.8(4) . . . . ?
C25 N3 C31 C36 47.5(4) . . . . ?
P1 N3 C31 C36 -125.4(3) . . . . ?
C25 C30 C29 C28 2.8(5) . . . . ?
S3 C30 C29 C28 -175.4(3) . . . . ?
C30 C29 C28 C27 -1.1(5) . . . . ?
C29 C28 C27 C26 -1.8(5) . . . . ?
C28 C27 C26 C25 2.9(5) . . . . ?
C30 C25 C26 C27 -1.3(5) . . . . ?
N3 C25 C26 C27 -179.6(3) . . . . ?
C13 N2 C19 C20 -121.9(3) . . . . ?
P1 N2 C19 C20 35.2(4) . . . . ?
C13 N2 C19 C24 54.6(4) . . . . ?
P1 N2 C19 C24 -148.4(3) . . . . ?
C24 C19 C20 C21 3.4(5) . . . . ?
N2 C19 C20 C21 179.7(3) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C19 0.9(5) . . . . ?
C22 C23 C24 S2 -176.4(3) . . . . ?
C20 C19 C24 C23 -3.2(5) . . . . ?
N2 C19 C24 C23 -179.7(3) . . . . ?
C20 C19 C24 S2 174.1(3) . . . . ?
N2 C19 C24 S2 -2.4(4) . . . . ?
C18 S2 C24 C23 138.5(3) . . . . ?
C18 S2 C24 C19 -38.8(3) . . . . ?
C24 S2 C18 C17 -143.1(3) . . . . ?
C24 S2 C18 C13 39.0(3) . . . . ?
C13 C18 C17 C16 -0.9(5) . . . . ?
S2 C18 C17 C16 -178.7(3) . . . . ?
C18 C17 C16 C15 -2.2(5) . . . . ?
C17 C16 C15 C14 2.0(5) . . . . ?
C16 C15 C14 C13 1.2(5) . . . . ?
C17 C18 C13 C14 4.2(5) . . . . ?
S2 C18 C13 C14 -177.9(2) . . . . ?
C17 C18 C13 N2 -175.8(3) . . . . ?
S2 C18 C13 N2 2.1(4) . . . . ?
C15 C14 C13 C18 -4.3(5) . . . . ?
C15 C14 C13 N2 175.7(3) . . . . ?
C19 N2 C13 C18 -54.4(4) . . . . ?
P1 N2 C13 C18 149.1(2) . . . . ?
C19 N2 C13 C14 125.6(3) . . . . ?
P1 N2 C13 C14 -30.9(4) . . . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.061



