# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1912619'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2019-04-27 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H17 N2 P Se'
_chemical_formula_sum            'C21 H17 N2 P Se'
_chemical_formula_weight         407.30

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'
Se Se -0.0929 2.2259 '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                   9.6733(4)
_cell_length_b                   15.4600(8)
_cell_length_c                   12.4870(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.385(4)
_cell_angle_gamma                90
_cell_volume                     1816.70(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3645
_cell_measurement_theta_min      3.0235
_cell_measurement_theta_max      29.0569

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    2.160
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13856
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_max         29.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4328
_reflns_number_gt                2696
_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       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_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)+(0.0423P)²+0.4143P] 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         4328
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_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 0.39564(4) 0.04111(3) 0.34968(3) 0.05472(16) Uani 1 1 d . . . . .
P1 P 0.24385(9) 0.03316(5) 0.19978(7) 0.0356(2) Uani 1 1 d . . . . .
C16 C 0.3023(3) -0.0310(2) 0.0985(3) 0.0373(8) Uani 1 1 d . . . . .
N1 N -0.0909(3) -0.14000(19) 0.2256(2) 0.0460(7) Uani 1 1 d . . . . .
C6 C 0.0037(3) 0.0000(2) 0.2747(3) 0.0381(8) Uani 1 1 d . . . . .
N2 N 0.0919(3) -0.01685(17) 0.2039(2) 0.0409(7) Uani 1 1 d . . . . .
H2 H 0.065347 -0.057644 0.156824 0.049 Uiso 1 1 calc R U . . .
C4 C -0.1889(3) -0.0540(2) 0.3545(3) 0.0439(9) Uani 1 1 d . . . . .
C10 C 0.1911(3) 0.1377(2) 0.1394(2) 0.0357(7) Uani 1 1 d . . . . .
C11 C 0.0590(4) 0.1486(2) 0.0671(3) 0.0462(9) Uani 1 1 d . . . . .
H11 H -0.003919 0.102336 0.051491 0.055 Uiso 1 1 calc R U . . .
C8 C -0.0899(4) 0.0870(3) 0.4014(3) 0.0531(10) Uani 1 1 d . . . . .
H8 H -0.088094 0.138658 0.439883 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2817(4) 0.2080(2) 0.1645(3) 0.0457(9) Uani 1 1 d . . . . .
H15 H 0.368762 0.201934 0.214613 0.055 Uiso 1 1 calc R U . . .
C5 C -0.0945(3) -0.0665(2) 0.2853(3) 0.0379(8) Uani 1 1 d . . . . .
C9 C -0.1842(4) 0.0242(3) 0.4129(3) 0.0539(10) Uani 1 1 d . . . . .
H9 H -0.245408 0.033063 0.459332 0.065 Uiso 1 1 calc R U . . .
C3 C -0.2826(4) -0.1222(3) 0.3611(3) 0.0582(10) Uani 1 1 d . . . . .
H3 H -0.345833 -0.117417 0.406682 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3402(4) -0.0544(3) -0.0828(3) 0.0610(11) Uani 1 1 d . . . . .
H20 H 0.332470 -0.035333 -0.154555 0.073 Uiso 1 1 calc R U . . .
C7 C 0.0034(4) 0.0754(2) 0.3332(3) 0.0469(9) Uani 1 1 d . . . . .
H7 H 0.066868 0.119293 0.327070 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2428(4) 0.2872(2) 0.1152(3) 0.0544(10) Uani 1 1 d . . . . .
H14 H 0.304257 0.334118 0.131481 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2897(4) -0.0036(3) -0.0090(3) 0.0493(9) Uani 1 1 d . . . . .
H21 H 0.247056 0.049279 -0.031642 0.059 Uiso 1 1 calc R U . . .
C1 C -0.1835(4) -0.2008(3) 0.2338(3) 0.0562(10) Uani 1 1 d . . . . .
H1 H -0.184371 -0.250878 0.192282 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1141(4) 0.2967(3) 0.0423(3) 0.0595(10) Uani 1 1 d . . . . .
H13 H 0.089233 0.349929 0.008751 0.071 Uiso 1 1 calc R U . . .
C19 C 0.4016(4) -0.1325(3) -0.0501(4) 0.0690(12) Uani 1 1 d . . . . .
H19 H 0.435598 -0.166625 -0.099712 0.083 Uiso 1 1 calc R U . . .
C17 C 0.3658(4) -0.1103(3) 0.1298(3) 0.0646(11) Uani 1 1 d . . . . .
H17 H 0.376280 -0.129261 0.201903 0.078 Uiso 1 1 calc R U . . .
C12 C 0.0215(4) 0.2284(2) 0.0184(3) 0.0552(10) Uani 1 1 d . . . . .
H12 H -0.066304 0.235604 -0.030308 0.066 Uiso 1 1 calc R U . . .
C2 C -0.2807(4) -0.1948(3) 0.3009(4) 0.0644(11) Uani 1 1 d . . . . .
H2A H -0.342960 -0.240051 0.304179 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4131(5) -0.1610(3) 0.0560(4) 0.0813(14) Uani 1 1 d . . . . .
H18 H 0.453130 -0.214792 0.077486 0.098 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
Se1 P1 2.0981(9) . ?
P1 N2 1.672(3) . ?
P1 C16 1.798(3) . ?
P1 C10 1.807(3) . ?
C16 C21 1.385(5) . ?
C16 C17 1.387(5) . ?
N1 C1 1.319(4) . ?
N1 C5 1.364(4) . ?
C6 C7 1.376(5) . ?
C6 N2 1.388(4) . ?
C6 C5 1.427(5) . ?
N2 H2 0.8600 . ?
C4 C3 1.405(5) . ?
C4 C5 1.408(5) . ?
C4 C9 1.408(5) . ?
C10 C15 1.385(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C8 C9 1.362(5) . ?
C8 C7 1.388(5) . ?
C8 H8 0.9300 . ?
C15 C14 1.383(5) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C3 C2 1.353(6) . ?
C3 H3 0.9300 . ?
C20 C19 1.366(6) . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C7 H7 0.9300 . ?
C14 C13 1.369(5) . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C1 C2 1.400(6) . ?
C1 H1 0.9300 . ?
C13 C12 1.373(5) . ?
C13 H13 0.9300 . ?
C19 C18 1.375(6) . ?
C19 H19 0.9300 . ?
C17 C18 1.367(6) . ?
C17 H17 0.9300 . ?
C12 H12 0.9300 . ?
C2 H2A 0.9300 . ?
C18 H18 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 C16 100.87(14) . . ?
N2 P1 C10 105.15(14) . . ?
C16 P1 C10 107.71(15) . . ?
N2 P1 Se1 115.99(10) . . ?
C16 P1 Se1 113.00(11) . . ?
C10 P1 Se1 113.05(10) . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 P1 122.8(3) . . ?
C17 C16 P1 118.7(3) . . ?
C1 N1 C5 116.5(3) . . ?
C7 C6 N2 125.0(3) . . ?
C7 C6 C5 118.6(3) . . ?
N2 C6 C5 116.4(3) . . ?
C6 N2 P1 127.4(2) . . ?
C6 N2 H2 116.3 . . ?
P1 N2 H2 116.3 . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 C9 124.0(4) . . ?
C5 C4 C9 119.2(3) . . ?
C15 C10 C11 119.3(3) . . ?
C15 C10 P1 120.3(2) . . ?
C11 C10 P1 120.4(2) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C14 C15 C10 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 119.9(3) . . ?
C8 C9 C4 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C21 C20 120.4(4) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N1 C1 C2 124.1(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 C16 C21 103.2(3) . . . . ?
C10 P1 C16 C21 -6.7(3) . . . . ?
Se1 P1 C16 C21 -132.3(3) . . . . ?
N2 P1 C16 C17 -78.4(3) . . . . ?
C10 P1 C16 C17 171.7(3) . . . . ?
Se1 P1 C16 C17 46.1(3) . . . . ?
C7 C6 N2 P1 19.2(5) . . . . ?
C5 C6 N2 P1 -161.5(2) . . . . ?
C16 P1 N2 C6 174.5(3) . . . . ?
C10 P1 N2 C6 -73.6(3) . . . . ?
Se1 P1 N2 C6 52.1(3) . . . . ?
N2 P1 C10 C15 152.3(3) . . . . ?
C16 P1 C10 C15 -100.7(3) . . . . ?
Se1 P1 C10 C15 24.9(3) . . . . ?
N2 P1 C10 C11 -27.7(3) . . . . ?
C16 P1 C10 C11 79.3(3) . . . . ?
Se1 P1 C10 C11 -155.1(2) . . . . ?
C15 C10 C11 C12 2.1(5) . . . . ?
P1 C10 C11 C12 -177.9(3) . . . . ?
C11 C10 C15 C14 -2.2(5) . . . . ?
P1 C10 C15 C14 177.8(3) . . . . ?
C1 N1 C5 C4 0.9(5) . . . . ?
C1 N1 C5 C6 -178.7(3) . . . . ?
C3 C4 C5 N1 0.3(5) . . . . ?
C9 C4 C5 N1 180.0(3) . . . . ?
C3 C4 C5 C6 180.0(3) . . . . ?
C9 C4 C5 C6 -0.4(4) . . . . ?
C7 C6 C5 N1 179.8(3) . . . . ?
N2 C6 C5 N1 0.5(4) . . . . ?
C7 C6 C5 C4 0.1(4) . . . . ?
N2 C6 C5 C4 -179.2(3) . . . . ?
C7 C8 C9 C4 -0.5(5) . . . . ?
C3 C4 C9 C8 -179.8(3) . . . . ?
C5 C4 C9 C8 0.5(5) . . . . ?
C5 C4 C3 C2 -1.1(5) . . . . ?
C9 C4 C3 C2 179.3(4) . . . . ?
N2 C6 C7 C8 179.3(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C9 C8 C7 C6 0.2(5) . . . . ?
C10 C15 C14 C13 0.8(6) . . . . ?
C17 C16 C21 C20 -0.3(5) . . . . ?
P1 C16 C21 C20 178.1(3) . . . . ?
C19 C20 C21 C16 0.7(6) . . . . ?
C5 N1 C1 C2 -1.5(5) . . . . ?
C15 C14 C13 C12 0.8(6) . . . . ?
C21 C20 C19 C18 0.1(6) . . . . ?
C21 C16 C17 C18 -0.9(6) . . . . ?
P1 C16 C17 C18 -179.4(3) . . . . ?
C14 C13 C12 C11 -0.9(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C4 C3 C2 C1 0.6(6) . . . . ?
N1 C1 C2 C3 0.8(6) . . . . ?
C16 C17 C18 C19 1.8(7) . . . . ?
C20 C19 C18 C17 -1.3(7) . . . . ?

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
C15 H15 Se1 0.93 2.98 3.470(3) 114.3 .

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1912621'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2019-04-27 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H22 Al N2 P Se, C4 H8 O'
_chemical_formula_sum            'C27 H30 Al N2 O P Se'
_chemical_formula_weight         535.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.8019(13)
_cell_length_b                   10.1178(13)
_cell_length_c                   13.5450(19)
_cell_angle_alpha                89.947(11)
_cell_angle_beta                 83.892(11)
_cell_angle_gamma                81.113(11)
_cell_volume                     1319.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2674
_cell_measurement_theta_min      2.9919
_cell_measurement_theta_max      29.0180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.538
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10966
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         29.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6005
_reflns_number_gt                3512
_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       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_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)+(0.0624P)²+3.0858P] 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         6005
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2092
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_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
Al1 Al 0.16446(17) 0.3905(2) 0.62665(14) 0.0489(5) Uani 1 1 d . . . . .
Se1 Se 0.51765(7) 0.03636(7) 0.70924(5) 0.0603(3) Uani 1 1 d . . . . .
P1 P 0.33299(15) 0.16867(16) 0.75345(11) 0.0426(4) Uani 1 1 d . . . . .
O1 O 0.6611(14) 0.3017(13) 0.0143(12) 0.211(5) Uani 1 1 d . . . . .
N1 N 0.2847(4) 0.5221(5) 0.5824(3) 0.0431(11) Uani 1 1 d . . . . .
N2 N 0.3142(4) 0.3160(5) 0.6990(3) 0.0420(11) Uani 1 1 d . . . . .
C1 C 0.2672(7) 0.6208(7) 0.5170(5) 0.0571(16) Uani 1 1 d . . . . .
H1 H 0.1917 0.6268 0.4802 0.069 Uiso 1 1 calc R U . . .
C2 C 0.3563(8) 0.7148(7) 0.5013(5) 0.0624(18) Uani 1 1 d . . . . .
H2 H 0.3422 0.7804 0.4538 0.075 Uiso 1 1 calc R U . . .
C3 C 0.4660(7) 0.7086(7) 0.5577(5) 0.0631(18) Uani 1 1 d . . . . .
H3 H 0.5247 0.7727 0.5501 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4894(6) 0.6065(6) 0.6260(5) 0.0501(15) Uani 1 1 d . . . . .
C5 C 0.6015(7) 0.5886(8) 0.6843(5) 0.0622(18) Uani 1 1 d . . . . .
H5 H 0.6647 0.6486 0.6798 0.075 Uiso 1 1 calc R U . . .
C6 C 0.6174(7) 0.4839(8) 0.7472(5) 0.0629(18) Uani 1 1 d . . . . .
H6 H 0.6911 0.4748 0.7860 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5261(6) 0.3886(7) 0.7558(5) 0.0523(15) Uani 1 1 d . . . . .
H7 H 0.5403 0.3177 0.7992 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4151(5) 0.4011(6) 0.6992(4) 0.0421(13) Uani 1 1 d . . . . .
C9 C 0.3970(5) 0.5125(6) 0.6355(4) 0.0433(13) Uani 1 1 d . . . . .
C10 C 0.1285(8) 0.2881(8) 0.5124(5) 0.072(2) Uani 1 1 d . . . . .
H10A H 0.2091 0.2238 0.4914 0.108 Uiso 1 1 calc R U . . .
H10B H 0.1079 0.3477 0.4590 0.108 Uiso 1 1 calc R U . . .
H10C H 0.0509 0.2424 0.5307 0.108 Uiso 1 1 calc R U . . .
C11 C 0.0102(7) 0.4950(8) 0.7099(6) 0.079(2) Uani 1 1 d . . . . .
H11A H -0.0115 0.4462 0.7688 0.118 Uiso 1 1 calc R U . . .
H11B H -0.0697 0.5114 0.6737 0.118 Uiso 1 1 calc R U . . .
H11C H 0.0360 0.5788 0.7280 0.118 Uiso 1 1 calc R U . . .
C12 C 0.1810(6) 0.1019(6) 0.7237(4) 0.0441(13) Uani 1 1 d . . . . .
C13 C 0.1886(7) 0.0023(7) 0.6565(6) 0.0641(19) Uani 1 1 d . . . . .
H13 H 0.2750 -0.0355 0.6254 0.077 Uiso 1 1 calc R U . . .
C14 C 0.0707(8) -0.0451(8) 0.6327(7) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.0789 -0.1130 0.5853 0.100 Uiso 1 1 calc R U . . .
C15 C -0.0574(8) 0.0071(9) 0.6782(7) 0.082(2) Uani 1 1 d . . . . .
H15 H -0.1360 -0.0265 0.6631 0.099 Uiso 1 1 calc R U . . .
C16 C -0.0689(7) 0.1080(9) 0.7454(6) 0.080(2) Uani 1 1 d . . . . .
H16 H -0.1563 0.1458 0.7747 0.096 Uiso 1 1 calc R U . . .
C17 C 0.0485(6) 0.1562(7) 0.7715(5) 0.0597(17) Uani 1 1 d . . . . .
H17 H 0.0399 0.2232 0.8197 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3064(6) 0.1997(7) 0.8861(4) 0.0482(14) Uani 1 1 d . . . . .
C19 C 0.3380(7) 0.0966(8) 0.9510(5) 0.0648(18) Uani 1 1 d . . . . .
H19 H 0.3784 0.0120 0.9269 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3085(9) 0.1210(11) 1.0536(6) 0.084(3) Uani 1 1 d . . . . .
H20 H 0.3276 0.0519 1.0977 0.101 Uiso 1 1 calc R U . . .
C21 C 0.2524(9) 0.2444(11) 1.0882(6) 0.087(3) Uani 1 1 d . . . . .
H21 H 0.2355 0.2596 1.1565 0.104 Uiso 1 1 calc R U . . .
C22 C 0.2205(9) 0.3459(9) 1.0267(6) 0.083(2) Uani 1 1 d . . . . .
H22 H 0.1807 0.4299 1.0524 0.099 Uiso 1 1 calc R U . . .
C23 C 0.2466(7) 0.3253(8) 0.9254(5) 0.0641(18) Uani 1 1 d . . . . .
H23 H 0.2242 0.3958 0.8830 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6857(17) 0.2829(14) 0.1205(11) 0.149(6) Uani 1 1 d . . . . .
H24A H 0.6710 0.3678 0.1563 0.179 Uiso 1 1 calc R U . . .
H24B H 0.6260 0.2245 0.1533 0.179 Uiso 1 1 calc R U . . .
C25 C 0.8309(16) 0.2216(16) 0.1123(11) 0.145(5) Uani 1 1 d . . . . .
H25A H 0.8838 0.2713 0.1513 0.175 Uiso 1 1 calc R U . . .
H25B H 0.8399 0.1300 0.1349 0.175 Uiso 1 1 calc R U . . .
C26 C 0.8751(15) 0.226(2) 0.0151(12) 0.189(8) Uani 1 1 d . . . . .
H26A H 0.9596 0.2652 0.0079 0.226 Uiso 1 1 calc R U . . .
H26B H 0.8980 0.1348 -0.0109 0.226 Uiso 1 1 calc R U . . .
C27 C 0.7882(13) 0.2911(12) -0.0366(7) 0.099(3) Uani 1 1 d . . . . .
H27A H 0.7891 0.2453 -0.0996 0.118 Uiso 1 1 calc R U . . .
H27B H 0.8121 0.3794 -0.0498 0.118 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
Al1 N2 1.909(5) . ?
Al1 C11 1.955(7) . ?
Al1 C10 1.955(7) . ?
Al1 N1 1.963(5) . ?
Se1 P1 2.1093(17) . ?
P1 N2 1.656(5) . ?
P1 C18 1.808(6) . ?
P1 C12 1.810(5) . ?
O1 C27 1.347(15) . ?
O1 C24 1.490(16) . ?
N1 C1 1.337(8) . ?
N1 C9 1.369(7) . ?
N2 C8 1.409(7) . ?
C1 C2 1.389(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(9) . ?
C3 H3 0.9300 . ?
C4 C9 1.409(8) . ?
C4 C5 1.409(9) . ?
C5 C6 1.360(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.420(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.346(9) . ?
C12 C17 1.417(9) . ?
C13 C14 1.385(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.352(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.384(9) . ?
C18 C23 1.395(9) . ?
C19 C20 1.403(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.347(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.342(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.455(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.343(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.268(16) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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 Al1 C11 113.3(3) . . ?
N2 Al1 C10 117.5(3) . . ?
C11 Al1 C10 120.1(3) . . ?
N2 Al1 N1 84.88(19) . . ?
C11 Al1 N1 104.0(3) . . ?
C10 Al1 N1 109.8(3) . . ?
N2 P1 C18 107.3(3) . . ?
N2 P1 C12 102.2(2) . . ?
C18 P1 C12 105.4(3) . . ?
N2 P1 Se1 116.57(17) . . ?
C18 P1 Se1 112.6(2) . . ?
C12 P1 Se1 111.7(2) . . ?
C27 O1 C24 105.6(10) . . ?
C1 N1 C9 118.2(5) . . ?
C1 N1 Al1 130.5(4) . . ?
C9 N1 Al1 111.1(4) . . ?
C8 N2 P1 121.6(4) . . ?
C8 N2 Al1 111.6(4) . . ?
P1 N2 Al1 126.7(2) . . ?
N1 C1 C2 123.3(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C9 117.8(6) . . ?
C3 C4 C5 124.6(6) . . ?
C9 C4 C5 117.6(6) . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 122.2(6) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 119.7(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 N2 127.1(5) . . ?
C7 C8 C9 117.8(5) . . ?
N2 C8 C9 115.1(5) . . ?
N1 C9 C4 121.8(5) . . ?
N1 C9 C8 115.8(5) . . ?
C4 C9 C8 122.4(5) . . ?
Al1 C10 H10A 109.5 . . ?
Al1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Al1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al1 C11 H11A 109.5 . . ?
Al1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Al1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 118.2(5) . . ?
C13 C12 P1 122.3(5) . . ?
C17 C12 P1 119.5(5) . . ?
C12 C13 C14 121.5(7) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 119.3(6) . . ?
C16 C17 H17 120.4 . . ?
C12 C17 H17 120.4 . . ?
C19 C18 C23 118.4(6) . . ?
C19 C18 P1 120.3(5) . . ?
C23 C18 P1 121.2(5) . . ?
C18 C19 C20 119.3(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.1(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 121.6(8) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 119.9(9) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.6(7) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25 C24 O1 102.0(10) . . ?
C25 C24 H24A 111.4 . . ?
O1 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
O1 C24 H24B 111.4 . . ?
H24A C24 H24B 109.2 . . ?
C26 C25 C24 104.9(11) . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.8 . . ?
C27 C26 C25 114.5(13) . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 O1 108.3(10) . . ?
C26 C27 H27A 110.0 . . ?
O1 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
O1 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?

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
C18 P1 N2 C8 72.6(5) . . . . ?
C12 P1 N2 C8 -176.9(4) . . . . ?
Se1 P1 N2 C8 -54.8(5) . . . . ?
C18 P1 N2 Al1 -109.4(3) . . . . ?
C12 P1 N2 Al1 1.1(4) . . . . ?
Se1 P1 N2 Al1 123.2(3) . . . . ?
C9 N1 C1 C2 -0.8(9) . . . . ?
Al1 N1 C1 C2 173.1(5) . . . . ?
N1 C1 C2 C3 -1.9(10) . . . . ?
C1 C2 C3 C4 2.6(10) . . . . ?
C2 C3 C4 C9 -0.6(9) . . . . ?
C2 C3 C4 C5 177.5(6) . . . . ?
C3 C4 C5 C6 -178.4(7) . . . . ?
C9 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C7 1.2(11) . . . . ?
C5 C6 C7 C8 -0.5(11) . . . . ?
C6 C7 C8 N2 -179.6(6) . . . . ?
C6 C7 C8 C9 -1.0(9) . . . . ?
P1 N2 C8 C7 -11.9(8) . . . . ?
Al1 N2 C8 C7 169.8(5) . . . . ?
P1 N2 C8 C9 169.5(4) . . . . ?
Al1 N2 C8 C9 -8.8(6) . . . . ?
C1 N1 C9 C4 2.9(8) . . . . ?
Al1 N1 C9 C4 -172.1(4) . . . . ?
C1 N1 C9 C8 -176.3(5) . . . . ?
Al1 N1 C9 C8 8.7(6) . . . . ?
C3 C4 C9 N1 -2.2(9) . . . . ?
C5 C4 C9 N1 179.6(6) . . . . ?
C3 C4 C9 C8 176.9(6) . . . . ?
C5 C4 C9 C8 -1.3(9) . . . . ?
C7 C8 C9 N1 -178.9(5) . . . . ?
N2 C8 C9 N1 -0.1(7) . . . . ?
C7 C8 C9 C4 2.0(9) . . . . ?
N2 C8 C9 C4 -179.3(5) . . . . ?
N2 P1 C12 C13 106.9(6) . . . . ?
C18 P1 C12 C13 -141.1(6) . . . . ?
Se1 P1 C12 C13 -18.5(6) . . . . ?
N2 P1 C12 C17 -72.5(5) . . . . ?
C18 P1 C12 C17 39.5(6) . . . . ?
Se1 P1 C12 C17 162.1(4) . . . . ?
C17 C12 C13 C14 1.2(11) . . . . ?
P1 C12 C13 C14 -178.2(6) . . . . ?
C12 C13 C14 C15 -1.0(13) . . . . ?
C13 C14 C15 C16 1.5(14) . . . . ?
C14 C15 C16 C17 -2.3(14) . . . . ?
C15 C16 C17 C12 2.5(12) . . . . ?
C13 C12 C17 C16 -1.9(10) . . . . ?
P1 C12 C17 C16 177.5(6) . . . . ?
N2 P1 C18 C19 -169.3(5) . . . . ?
C12 P1 C18 C19 82.3(5) . . . . ?
Se1 P1 C18 C19 -39.7(5) . . . . ?
N2 P1 C18 C23 14.4(6) . . . . ?
C12 P1 C18 C23 -94.0(5) . . . . ?
Se1 P1 C18 C23 144.0(5) . . . . ?
C23 C18 C19 C20 0.4(9) . . . . ?
P1 C18 C19 C20 -176.0(5) . . . . ?
C18 C19 C20 C21 -1.3(11) . . . . ?
C19 C20 C21 C22 1.5(13) . . . . ?
C20 C21 C22 C23 -0.8(13) . . . . ?
C21 C22 C23 C18 -0.1(12) . . . . ?
C19 C18 C23 C22 0.3(10) . . . . ?
P1 C18 C23 C22 176.7(6) . . . . ?
C27 O1 C24 C25 -17.3(15) . . . . ?
O1 C24 C25 C26 6.6(17) . . . . ?
C24 C25 C26 C27 7(2) . . . . ?
C25 C26 C27 O1 -20(2) . . . . ?
C24 O1 C27 C26 22.5(18) . . . . ?

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
C7 H7 Se1 0.93 3.15 3.635(7) 114.8 .
C13 H13 Se1 0.93 2.93 3.444(6) 116.2 .

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1912620'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2019-04-27 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H17 N2 P S '
_chemical_formula_sum            'C21 H17 N2 P S'
_chemical_formula_weight         360.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   9.6363(4)
_cell_length_b                   15.4223(6)
_cell_length_c                   12.3931(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.016(4)
_cell_angle_gamma                90
_cell_volume                     1786.95(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2103
_cell_measurement_theta_min      3.1318
_cell_measurement_theta_max      29.0358

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8530
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.138
_diffrn_reflns_theta_max         29.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4124
_reflns_number_gt                2516
_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       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_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+0.2737P] 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         4124
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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
P1 P 0.24469(8) 0.03518(5) 0.20354(5) 0.0370(2) Uani 1 1 d . . . . .
S1 S 0.38529(9) 0.04369(5) 0.34457(6) 0.0570(3) Uani 1 1 d . . . . .
N1 N -0.0920(3) -0.13933(15) 0.22860(17) 0.0440(6) Uani 1 1 d . . . . .
N2 N 0.0927(2) -0.01562(14) 0.20655(17) 0.0405(6) Uani 1 1 d . . . . .
H2 H 0.066834 -0.057124 0.159634 0.049 Uiso 1 1 calc R U . . .
C1 C -0.1827(4) -0.2008(2) 0.2381(3) 0.0574(8) Uani 1 1 d . . . . .
H1 H -0.182228 -0.251670 0.197999 0.069 Uiso 1 1 calc R U . . .
C2 C -0.2803(4) -0.1940(2) 0.3055(3) 0.0634(9) Uani 1 1 d . . . . .
H2A H -0.341785 -0.239714 0.309589 0.076 Uiso 1 1 calc R U . . .
C3 C -0.2841(4) -0.1210(2) 0.3639(3) 0.0604(9) Uani 1 1 d . . . . .
H3 H -0.348401 -0.116074 0.408723 0.072 Uiso 1 1 calc R U . . .
C4 C -0.1903(3) -0.05158(19) 0.3574(2) 0.0438(7) Uani 1 1 d . . . . .
C5 C -0.1869(3) 0.0270(2) 0.4146(2) 0.0548(8) Uani 1 1 d . . . . .
H5 H -0.248991 0.036147 0.460460 0.066 Uiso 1 1 calc R U . . .
C6 C -0.0931(4) 0.0896(2) 0.4030(2) 0.0538(8) Uani 1 1 d . . . . .
H6 H -0.091725 0.141671 0.441140 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0025(3) 0.07770(18) 0.3344(2) 0.0476(7) Uani 1 1 d . . . . .
H7 H 0.066120 0.121630 0.327894 0.057 Uiso 1 1 calc R U . . .
C8 C 0.0022(3) 0.00211(17) 0.2775(2) 0.0373(6) Uani 1 1 d . . . . .
C9 C -0.0946(3) -0.06528(17) 0.2883(2) 0.0379(6) Uani 1 1 d . . . . .
C10 C 0.1893(3) 0.13932(17) 0.1408(2) 0.0373(6) Uani 1 1 d . . . . .
C11 C 0.0575(3) 0.14872(18) 0.0657(2) 0.0454(7) Uani 1 1 d . . . . .
H11 H -0.004131 0.101545 0.049182 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0172(4) 0.2282(2) 0.0150(2) 0.0557(8) Uani 1 1 d . . . . .
H12 H -0.071331 0.234480 -0.034995 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1092(4) 0.2976(2) 0.0395(3) 0.0573(9) Uani 1 1 d . . . . .
H13 H 0.082658 0.350782 0.005456 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2390(4) 0.2891(2) 0.1133(3) 0.0563(8) Uani 1 1 d . . . . .
H14 H 0.300552 0.336403 0.128728 0.068 Uiso 1 1 calc R U . . .
C15 C 0.2793(3) 0.21048(18) 0.1651(2) 0.0457(7) Uani 1 1 d . . . . .
H15 H 0.367069 0.205337 0.216415 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3033(3) -0.02972(17) 0.1013(2) 0.0373(6) Uani 1 1 d . . . . .
C17 C 0.2880(3) -0.0040(2) -0.0071(2) 0.0473(7) Uani 1 1 d . . . . .
H17 H 0.242514 0.048107 -0.031701 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3406(3) -0.0558(2) -0.0800(2) 0.0605(9) Uani 1 1 d . . . . .
H18 H 0.331747 -0.037635 -0.152885 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4045(4) -0.1323(2) -0.0458(3) 0.0639(9) Uani 1 1 d . . . . .
H19 H 0.438976 -0.166595 -0.095315 0.077 Uiso 1 1 calc R U . . .
C20 C 0.4189(4) -0.1598(2) 0.0619(3) 0.0769(11) Uani 1 1 d . . . . .
H20 H 0.461401 -0.212956 0.084859 0.092 Uiso 1 1 calc R U . . .
C21 C 0.3700(4) -0.1080(2) 0.1357(3) 0.0644(10) Uani 1 1 d . . . . .
H21 H 0.381811 -0.125850 0.209099 0.077 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 1.670(2) . ?
P1 C10 1.808(3) . ?
P1 C16 1.809(2) . ?
P1 S1 1.9392(10) . ?
N1 C1 1.313(3) . ?
N1 C9 1.365(3) . ?
N2 C8 1.407(3) . ?
N2 H2 0.8600 . ?
C1 C2 1.404(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.344(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.416(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(4) . ?
C4 C9 1.417(3) . ?
C5 C6 1.355(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.409(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.425(3) . ?
C10 C15 1.386(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.374(3) . ?
C16 C21 1.386(4) . ?
C17 C18 1.391(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 H21 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 C10 104.90(12) . . ?
N2 P1 C16 100.39(11) . . ?
C10 P1 C16 107.46(12) . . ?
N2 P1 S1 115.91(8) . . ?
C10 P1 S1 113.37(9) . . ?
C16 P1 S1 113.60(10) . . ?
C1 N1 C9 117.1(2) . . ?
C8 N2 P1 127.04(18) . . ?
C8 N2 H2 116.5 . . ?
P1 N2 H2 116.5 . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 124.2(3) . . ?
C5 C4 C9 119.8(3) . . ?
C3 C4 C9 116.1(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 N2 124.5(2) . . ?
C7 C8 C9 119.7(2) . . ?
N2 C8 C9 115.9(2) . . ?
N1 C9 C4 123.5(2) . . ?
N1 C9 C8 117.4(2) . . ?
C4 C9 C8 119.0(2) . . ?
C15 C10 C11 119.1(3) . . ?
C15 C10 P1 120.4(2) . . ?
C11 C10 P1 120.5(2) . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C17 C16 C21 119.0(2) . . ?
C17 C16 P1 123.2(2) . . ?
C21 C16 P1 117.8(2) . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?

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
C10 P1 N2 C8 -73.3(2) . . . . ?
C16 P1 N2 C8 175.3(2) . . . . ?
S1 P1 N2 C8 52.6(2) . . . . ?
C9 N1 C1 C2 0.0(4) . . . . ?
N1 C1 C2 C3 0.4(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 179.7(3) . . . . ?
C2 C3 C4 C9 -0.9(4) . . . . ?
C3 C4 C5 C6 180.0(3) . . . . ?
C9 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 N2 179.5(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
P1 N2 C8 C7 18.8(4) . . . . ?
P1 N2 C8 C9 -161.2(2) . . . . ?
C1 N1 C9 C4 -1.0(4) . . . . ?
C1 N1 C9 C8 -179.3(2) . . . . ?
C5 C4 C9 N1 -179.1(3) . . . . ?
C3 C4 C9 N1 1.4(4) . . . . ?
C5 C4 C9 C8 -0.8(4) . . . . ?
C3 C4 C9 C8 179.7(3) . . . . ?
C7 C8 C9 N1 179.2(3) . . . . ?
N2 C8 C9 N1 -0.8(3) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
N2 C8 C9 C4 -179.2(2) . . . . ?
N2 P1 C10 C15 153.03(19) . . . . ?
C16 P1 C10 C15 -100.7(2) . . . . ?
S1 P1 C10 C15 25.6(2) . . . . ?
N2 P1 C10 C11 -28.5(2) . . . . ?
C16 P1 C10 C11 77.7(2) . . . . ?
S1 P1 C10 C11 -155.88(18) . . . . ?
C15 C10 C11 C12 0.5(4) . . . . ?
P1 C10 C11 C12 -178.00(19) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C10 1.3(4) . . . . ?
C11 C10 C15 C14 -1.3(4) . . . . ?
P1 C10 C15 C14 177.2(2) . . . . ?
N2 P1 C16 C17 102.1(2) . . . . ?
C10 P1 C16 C17 -7.3(3) . . . . ?
S1 P1 C16 C17 -133.6(2) . . . . ?
N2 P1 C16 C21 -79.7(3) . . . . ?
C10 P1 C16 C21 171.0(2) . . . . ?
S1 P1 C16 C21 44.7(3) . . . . ?
C21 C16 C17 C18 -0.7(4) . . . . ?
P1 C16 C17 C18 177.5(2) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C19 C20 C21 C16 1.6(6) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
P1 C16 C21 C20 -179.0(3) . . . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.053

