# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_20200618ywb01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2060439'
loop_
_audit_author_name
_audit_author_address
'wenqing wang'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-04-07 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            'C34 H33 P S'
_chemical_formula_weight         504.63

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'
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      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                   10.4680(4)
_cell_length_b                   11.2779(4)
_cell_length_c                   13.2284(5)
_cell_angle_alpha                66.2850(10)
_cell_angle_beta                 69.1860(10)
_cell_angle_gamma                78.1630(10)
_cell_volume                     1332.98(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7727
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.980
_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      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'd8 advance'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12248
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6047
_reflns_number_gt                5378
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0412P)²+0.5875P] 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         6047
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
P1 P 0.28105(3) 0.31771(3) 0.33149(3) 0.02130(9) Uani 1 1 d . . . . .
S1 S 0.43597(3) 0.53096(3) 0.11904(3) 0.02775(10) Uani 1 1 d . . . . .
C1 C 0.27647(14) 0.57343(13) 0.08936(12) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.27968(17) 0.67530(15) -0.01356(13) 0.0336(3) Uani 1 1 d . . . . .
H2 H 0.362309 0.717060 -0.059442 0.040 Uiso 1 1 calc R U . . .
C3 C 0.16398(19) 0.71866(16) -0.05205(15) 0.0415(4) Uani 1 1 d . . . . .
H3 H 0.168552 0.788146 -0.123825 0.050 Uiso 1 1 calc R U . . .
C4 C 0.04548(18) 0.66055(16) 0.01404(15) 0.0394(4) Uani 1 1 d . . . . .
H4 H -0.033737 0.691553 -0.010977 0.047 Uiso 1 1 calc R U . . .
C5 C 0.03738(15) 0.55402(14) 0.12020(13) 0.0292(3) Uani 1 1 d . . . . .
C6 C -0.08864(16) 0.49611(16) 0.18377(15) 0.0361(3) Uani 1 1 d . . . . .
H6 H -0.165445 0.529575 0.155629 0.043 Uiso 1 1 calc R U . . .
C7 C -0.10079(16) 0.39282(17) 0.28494(14) 0.0356(3) Uani 1 1 d . . . . .
H7 H -0.186083 0.355115 0.328229 0.043 Uiso 1 1 calc R U . . .
C8 C 0.01362(15) 0.34258(14) 0.32469(13) 0.0290(3) Uani 1 1 d . . . . .
H8 H 0.003432 0.270335 0.395438 0.035 Uiso 1 1 calc R U . . .
C9 C 0.14049(14) 0.39269(13) 0.26632(12) 0.0235(3) Uani 1 1 d . . . . .
C10 C 0.15486(14) 0.50569(13) 0.16079(12) 0.0243(3) Uani 1 1 d . . . . .
C11 C 0.41826(15) 0.60464(14) 0.21897(13) 0.0293(3) Uani 1 1 d . . . . .
C12 C 0.51769(17) 0.56653(17) 0.27531(16) 0.0404(4) Uani 1 1 d . . . . .
H12 H 0.589299 0.503171 0.259979 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5121(2) 0.6214(2) 0.35425(18) 0.0531(5) Uani 1 1 d . . . . .
H13 H 0.580404 0.595743 0.392301 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4083(2) 0.7126(2) 0.37751(18) 0.0543(5) Uani 1 1 d . . . . .
H14 H 0.405055 0.750029 0.431232 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3097(2) 0.74918(19) 0.32287(19) 0.0530(5) Uani 1 1 d . . . . .
H15 H 0.237399 0.811321 0.339773 0.064 Uiso 1 1 calc R U . . .
C16 C 0.31413(19) 0.69648(16) 0.24292(16) 0.0404(4) Uani 1 1 d . . . . .
H16 H 0.245788 0.723463 0.204782 0.049 Uiso 1 1 calc R U . . .
C17 C 0.38724(14) 0.19969(12) 0.26638(11) 0.0225(3) Uani 1 1 d . . . . .
C18 C 0.37485(15) 0.16761(13) 0.17756(12) 0.0257(3) Uani 1 1 d . . . . .
C19 C 0.46850(16) 0.07556(15) 0.14013(13) 0.0307(3) Uani 1 1 d . . . . .
H19 H 0.458774 0.054630 0.080602 0.037 Uiso 1 1 calc R U . . .
C20 C 0.57536(16) 0.01286(14) 0.18551(13) 0.0309(3) Uani 1 1 d . . . . .
C21 C 0.58901(15) 0.04770(14) 0.27019(12) 0.0288(3) Uani 1 1 d . . . . .
H21 H 0.661911 0.007037 0.302247 0.035 Uiso 1 1 calc R U . . .
C22 C 0.49943(14) 0.14023(13) 0.30968(11) 0.0245(3) Uani 1 1 d . . . . .
C23 C 0.26508(17) 0.22666(17) 0.11871(14) 0.0365(4) Uani 1 1 d . . . . .
H23A H 0.174714 0.215461 0.177266 0.055 Uiso 1 1 calc R U . . .
H23B H 0.272199 0.183436 0.065583 0.055 Uiso 1 1 calc R U . . .
H23C H 0.277003 0.319441 0.075028 0.055 Uiso 1 1 calc R U . . .
C24 C 0.67384(19) -0.08615(18) 0.14195(16) 0.0447(4) Uani 1 1 d . . . . .
H24A H 0.736383 -0.041918 0.065332 0.067 Uiso 1 1 calc R U . . .
H24B H 0.622580 -0.145586 0.136208 0.067 Uiso 1 1 calc R U . . .
H24C H 0.726698 -0.135434 0.195932 0.067 Uiso 1 1 calc R U . . .
C25 C 0.52649(16) 0.17317(16) 0.39991(14) 0.0333(3) Uani 1 1 d . . . . .
H25A H 0.523811 0.267689 0.376129 0.050 Uiso 1 1 calc R U . . .
H25B H 0.616990 0.134667 0.407566 0.050 Uiso 1 1 calc R U . . .
H25C H 0.456204 0.138507 0.474562 0.050 Uiso 1 1 calc R U . . .
C26 C 0.18366(14) 0.22163(13) 0.48159(11) 0.0241(3) Uani 1 1 d . . . . .
C27 C 0.15109(14) 0.09129(13) 0.52777(12) 0.0258(3) Uani 1 1 d . . . . .
C28 C 0.08140(15) 0.03609(14) 0.64571(13) 0.0310(3) Uani 1 1 d . . . . .
H28 H 0.061521 -0.052361 0.676433 0.037 Uiso 1 1 calc R U . . .
C29 C 0.03997(16) 0.10470(16) 0.71988(13) 0.0334(3) Uani 1 1 d . . . . .
C30 C 0.07217(16) 0.23309(16) 0.67329(13) 0.0331(3) Uani 1 1 d . . . . .
H30 H 0.044868 0.282068 0.722488 0.040 Uiso 1 1 calc R U . . .
C31 C 0.14311(15) 0.29232(14) 0.55690(12) 0.0275(3) Uani 1 1 d . . . . .
C32 C 0.18435(16) 0.00798(14) 0.45539(13) 0.0315(3) Uani 1 1 d . . . . .
H32A H 0.154380 0.055507 0.386363 0.047 Uiso 1 1 calc R U . . .
H32B H 0.136842 -0.072136 0.501035 0.047 Uiso 1 1 calc R U . . .
H32C H 0.283462 -0.013588 0.431716 0.047 Uiso 1 1 calc R U . . .
C33 C -0.0388(2) 0.0442(2) 0.84563(14) 0.0506(5) Uani 1 1 d . . . . .
H33A H -0.126635 0.019362 0.852264 0.076 Uiso 1 1 calc R U . . .
H33B H -0.055365 0.106864 0.883879 0.076 Uiso 1 1 calc R U . . .
H33C H 0.014247 -0.033078 0.882793 0.076 Uiso 1 1 calc R U . . .
C34 C 0.17287(18) 0.43234(16) 0.51435(15) 0.0382(4) Uani 1 1 d . . . . .
H34A H 0.272067 0.439869 0.481199 0.057 Uiso 1 1 calc R U . . .
H34B H 0.137611 0.463364 0.579310 0.057 Uiso 1 1 calc R U . . .
H34C H 0.128285 0.484879 0.454878 0.057 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 C17 1.8396(14) . ?
P1 C9 1.8514(13) . ?
P1 C26 1.8548(14) . ?
S1 C11 1.7660(16) . ?
S1 C1 1.7770(14) . ?
C1 C2 1.378(2) . ?
C1 C10 1.436(2) . ?
C2 C3 1.400(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.354(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(2) . ?
C5 C10 1.4341(18) . ?
C6 C7 1.360(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4470(18) . ?
C11 C16 1.385(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.4134(18) . ?
C17 C22 1.4153(18) . ?
C18 C19 1.391(2) . ?
C18 C23 1.5082(19) . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 C24 1.505(2) . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C25 1.5109(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.4091(19) . ?
C26 C31 1.4170(19) . ?
C27 C28 1.396(2) . ?
C27 C32 1.5077(19) . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 C33 1.502(2) . ?
C30 C31 1.390(2) . ?
C30 H30 0.9500 . ?
C31 C34 1.507(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 P1 C9 109.66(6) . . ?
C17 P1 C26 106.36(6) . . ?
C9 P1 C26 100.96(6) . . ?
C11 S1 C1 103.81(7) . . ?
C2 C1 C10 121.37(13) . . ?
C2 C1 S1 114.05(11) . . ?
C10 C1 S1 124.50(10) . . ?
C1 C2 C3 121.53(15) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.35(14) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.26(14) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.37(13) . . ?
C6 C5 C10 120.93(13) . . ?
C4 C5 C10 120.70(14) . . ?
C7 C6 C5 120.49(14) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.38(14) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 123.37(14) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 118.36(12) . . ?
C8 C9 P1 118.30(10) . . ?
C10 C9 P1 123.24(10) . . ?
C5 C10 C1 115.74(12) . . ?
C5 C10 C9 117.39(13) . . ?
C1 C10 C9 126.84(12) . . ?
C16 C11 C12 119.30(15) . . ?
C16 C11 S1 124.36(12) . . ?
C12 C11 S1 116.34(13) . . ?
C11 C12 C13 119.86(17) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.46(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.67(18) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.81(19) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.90(16) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C22 117.88(12) . . ?
C18 C17 P1 128.88(10) . . ?
C22 C17 P1 113.15(10) . . ?
C19 C18 C17 119.27(13) . . ?
C19 C18 C23 116.32(12) . . ?
C17 C18 C23 124.41(13) . . ?
C20 C19 C18 123.18(13) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C21 C20 C19 117.11(13) . . ?
C21 C20 C24 121.82(14) . . ?
C19 C20 C24 121.05(14) . . ?
C20 C21 C22 122.07(13) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 120.39(12) . . ?
C21 C22 C25 117.48(12) . . ?
C17 C22 C25 122.13(12) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.49(12) . . ?
C27 C26 P1 128.71(11) . . ?
C31 C26 P1 112.76(10) . . ?
C28 C27 C26 119.12(13) . . ?
C28 C27 C32 117.60(13) . . ?
C26 C27 C32 123.26(13) . . ?
C29 C28 C27 122.87(14) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 117.45(14) . . ?
C28 C29 C33 121.79(15) . . ?
C30 C29 C33 120.75(15) . . ?
C29 C30 C31 122.07(14) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 119.98(13) . . ?
C30 C31 C34 118.15(13) . . ?
C26 C31 C34 121.87(13) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 S1 C1 C2 100.44(12) . . . . ?
C11 S1 C1 C10 -82.80(13) . . . . ?
C10 C1 C2 C3 1.1(2) . . . . ?
S1 C1 C2 C3 177.97(13) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C3 C4 C5 C6 -178.70(16) . . . . ?
C3 C4 C5 C10 0.5(3) . . . . ?
C4 C5 C6 C7 179.07(15) . . . . ?
C10 C5 C6 C7 -0.2(2) . . . . ?
C5 C6 C7 C8 -1.2(2) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C7 C8 C9 C10 2.2(2) . . . . ?
C7 C8 C9 P1 178.77(12) . . . . ?
C17 P1 C9 C8 96.99(12) . . . . ?
C26 P1 C9 C8 -14.96(12) . . . . ?
C17 P1 C9 C10 -86.66(12) . . . . ?
C26 P1 C9 C10 161.38(11) . . . . ?
C6 C5 C10 C1 -179.34(13) . . . . ?
C4 C5 C10 C1 1.4(2) . . . . ?
C6 C5 C10 C9 2.5(2) . . . . ?
C4 C5 C10 C9 -176.75(14) . . . . ?
C2 C1 C10 C5 -2.2(2) . . . . ?
S1 C1 C10 C5 -178.78(10) . . . . ?
C2 C1 C10 C9 175.76(13) . . . . ?
S1 C1 C10 C9 -0.8(2) . . . . ?
C8 C9 C10 C5 -3.41(19) . . . . ?
P1 C9 C10 C5 -179.76(10) . . . . ?
C8 C9 C10 C1 178.61(13) . . . . ?
P1 C9 C10 C1 2.3(2) . . . . ?
C1 S1 C11 C16 -12.80(16) . . . . ?
C1 S1 C11 C12 167.68(12) . . . . ?
C16 C11 C12 C13 -0.4(2) . . . . ?
S1 C11 C12 C13 179.12(13) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C12 C11 C16 C15 -0.2(3) . . . . ?
S1 C11 C16 C15 -179.69(15) . . . . ?
C14 C15 C16 C11 0.8(3) . . . . ?
C9 P1 C17 C18 2.05(15) . . . . ?
C26 P1 C17 C18 110.42(13) . . . . ?
C9 P1 C17 C22 178.51(9) . . . . ?
C26 P1 C17 C22 -73.11(11) . . . . ?
C22 C17 C18 C19 2.9(2) . . . . ?
P1 C17 C18 C19 179.20(11) . . . . ?
C22 C17 C18 C23 -177.23(14) . . . . ?
P1 C17 C18 C23 -0.9(2) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C23 C18 C19 C20 179.85(15) . . . . ?
C18 C19 C20 C21 -1.6(2) . . . . ?
C18 C19 C20 C24 179.94(15) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C24 C20 C21 C22 179.17(14) . . . . ?
C20 C21 C22 C17 2.0(2) . . . . ?
C20 C21 C22 C25 -178.36(13) . . . . ?
C18 C17 C22 C21 -3.73(19) . . . . ?
P1 C17 C22 C21 179.38(11) . . . . ?
C18 C17 C22 C25 176.63(13) . . . . ?
P1 C17 C22 C25 -0.25(17) . . . . ?
C17 P1 C26 C27 -22.42(14) . . . . ?
C9 P1 C26 C27 92.03(13) . . . . ?
C17 P1 C26 C31 155.31(10) . . . . ?
C9 P1 C26 C31 -90.24(11) . . . . ?
C31 C26 C27 C28 -0.5(2) . . . . ?
P1 C26 C27 C28 177.07(10) . . . . ?
C31 C26 C27 C32 177.73(13) . . . . ?
P1 C26 C27 C32 -4.7(2) . . . . ?
C26 C27 C28 C29 1.3(2) . . . . ?
C32 C27 C28 C29 -177.09(14) . . . . ?
C27 C28 C29 C30 -1.0(2) . . . . ?
C27 C28 C29 C33 178.02(15) . . . . ?
C28 C29 C30 C31 0.0(2) . . . . ?
C33 C29 C30 C31 -179.01(15) . . . . ?
C29 C30 C31 C26 0.6(2) . . . . ?
C29 C30 C31 C34 179.80(14) . . . . ?
C27 C26 C31 C30 -0.4(2) . . . . ?
P1 C26 C31 C30 -178.36(11) . . . . ?
C27 C26 C31 C34 -179.50(14) . . . . ?
P1 C26 C31 C34 2.52(18) . . . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_45_a
_database_code_depnum_ccdc_archive 'CCDC 2060449'
loop_
_audit_author_name
_audit_author_address
'wenqing wang'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-04-07 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            'C34 H33 As S'
_chemical_formula_weight         548.58

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'
As As 0.0499 2.0058 '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      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                   10.4570(6)
_cell_length_b                   11.3972(7)
_cell_length_c                   13.2662(8)
_cell_angle_alpha                66.746(2)
_cell_angle_beta                 68.9940(10)
_cell_angle_gamma                78.780(2)
_cell_volume                     1353.50(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8836
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.354
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.854
_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      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'd8 advance'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11362
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             6046
_reflns_number_gt                5684
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0285P)²+0.4925P] 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         6046
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.012
_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
As1 As 0.29207(2) 0.32253(2) 0.33307(2) 0.02236(5) Uani 1 1 d . . . . .
S1 S 0.43291(3) 0.53865(3) 0.11632(3) 0.03005(8) Uani 1 1 d . . . . .
C1 C 0.27287(14) 0.57741(13) 0.08864(12) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.27443(17) 0.67763(15) -0.01254(14) 0.0362(3) Uani 1 1 d . . . . .
H2 H 0.356362 0.720930 -0.058744 0.043 Uiso 1 1 calc R U . . .
C3 C 0.15754(19) 0.71742(17) -0.04911(16) 0.0449(4) Uani 1 1 d . . . . .
H3 H 0.160741 0.786043 -0.119904 0.054 Uiso 1 1 calc R U . . .
C4 C 0.04040(18) 0.65702(17) 0.01749(16) 0.0423(4) Uani 1 1 d . . . . .
H4 H -0.039503 0.685597 -0.006044 0.051 Uiso 1 1 calc R U . . .
C5 C 0.03424(15) 0.55148(14) 0.12216(13) 0.0317(3) Uani 1 1 d . . . . .
C6 C -0.08993(16) 0.48950(17) 0.18617(15) 0.0385(3) Uani 1 1 d . . . . .
H6 H -0.167431 0.519566 0.159402 0.046 Uiso 1 1 calc R U . . .
C7 C -0.09932(15) 0.38723(16) 0.28568(15) 0.0373(3) Uani 1 1 d . . . . .
H7 H -0.183283 0.346513 0.328890 0.045 Uiso 1 1 calc R U . . .
C8 C 0.01605(15) 0.34221(14) 0.32416(13) 0.0308(3) Uani 1 1 d . . . . .
H8 H 0.007735 0.271053 0.394155 0.037 Uiso 1 1 calc R U . . .
C9 C 0.14068(13) 0.39667(13) 0.26490(12) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.15251(14) 0.50753(13) 0.16081(12) 0.0258(3) Uani 1 1 d . . . . .
C11 C 0.41384(15) 0.61008(14) 0.21793(13) 0.0313(3) Uani 1 1 d . . . . .
C12 C 0.30987(19) 0.69952(17) 0.24275(17) 0.0437(4) Uani 1 1 d . . . . .
H12 H 0.242705 0.726570 0.203973 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3033(2) 0.7500(2) 0.3243(2) 0.0571(5) Uani 1 1 d . . . . .
H13 H 0.230548 0.810487 0.341654 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4000(2) 0.7138(2) 0.3798(2) 0.0587(5) Uani 1 1 d . . . . .
H14 H 0.395454 0.749788 0.434660 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5042(2) 0.6246(2) 0.35543(19) 0.0581(6) Uani 1 1 d . . . . .
H15 H 0.571859 0.599266 0.393649 0.070 Uiso 1 1 calc R U . . .
C16 C 0.51124(18) 0.57155(17) 0.27550(17) 0.0446(4) Uani 1 1 d . . . . .
H16 H 0.582442 0.509040 0.260220 0.054 Uiso 1 1 calc R U . . .
C17 C 0.18155(13) 0.21777(13) 0.49039(12) 0.0254(3) Uani 1 1 d . . . . .
C18 C 0.13981(14) 0.28500(14) 0.56740(13) 0.0293(3) Uani 1 1 d . . . . .
C19 C 0.06732(16) 0.22417(16) 0.68271(13) 0.0343(3) Uani 1 1 d . . . . .
H19 H 0.038938 0.270764 0.733532 0.041 Uiso 1 1 calc R U . . .
C20 C 0.03525(16) 0.09785(16) 0.72572(13) 0.0355(3) Uani 1 1 d . . . . .
C21 C 0.07675(15) 0.03242(15) 0.64953(13) 0.0324(3) Uani 1 1 d . . . . .
H21 H 0.055587 -0.054463 0.677858 0.039 Uiso 1 1 calc R U . . .
C22 C 0.14861(14) 0.08958(13) 0.53254(12) 0.0267(3) Uani 1 1 d . . . . .
C23 C 0.16790(19) 0.42356(16) 0.52833(15) 0.0408(4) Uani 1 1 d . . . . .
H23A H 0.267209 0.432659 0.497174 0.061 Uiso 1 1 calc R U . . .
H23B H 0.129306 0.452756 0.594146 0.061 Uiso 1 1 calc R U . . .
H23C H 0.125429 0.475322 0.468285 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0450(2) 0.0353(2) 0.85062(15) 0.0547(5) Uani 1 1 d . . . . .
H24A H -0.044827 0.087305 0.894352 0.082 Uiso 1 1 calc R U . . .
H24B H -0.002742 -0.050160 0.881805 0.082 Uiso 1 1 calc R U . . .
H24C H -0.139695 0.027991 0.857119 0.082 Uiso 1 1 calc R U . . .
C25 C 0.18291(16) 0.01106(14) 0.45675(13) 0.0321(3) Uani 1 1 d . . . . .
H25A H 0.156546 0.060876 0.387065 0.048 Uiso 1 1 calc R U . . .
H25B H 0.132723 -0.067127 0.499000 0.048 Uiso 1 1 calc R U . . .
H25C H 0.281786 -0.011669 0.434874 0.048 Uiso 1 1 calc R U . . .
C26 C 0.39890(13) 0.19479(12) 0.26412(11) 0.0238(2) Uani 1 1 d . . . . .
C27 C 0.50888(14) 0.13392(13) 0.30757(12) 0.0262(3) Uani 1 1 d . . . . .
C28 C 0.59492(14) 0.04089(14) 0.26819(12) 0.0301(3) Uani 1 1 d . . . . .
H28 H 0.667072 -0.000981 0.299869 0.036 Uiso 1 1 calc R U . . .
C29 C 0.57825(15) 0.00768(14) 0.18409(13) 0.0326(3) Uani 1 1 d . . . . .
C30 C 0.47329(15) 0.07180(14) 0.13898(13) 0.0321(3) Uani 1 1 d . . . . .
H30 H 0.461920 0.051497 0.079903 0.039 Uiso 1 1 calc R U . . .
C31 C 0.38342(14) 0.16472(13) 0.17600(12) 0.0274(3) Uani 1 1 d . . . . .
C32 C 0.53773(16) 0.16509(16) 0.39787(14) 0.0355(3) Uani 1 1 d . . . . .
H32A H 0.548215 0.257153 0.370548 0.053 Uiso 1 1 calc R U . . .
H32B H 0.622437 0.117823 0.411581 0.053 Uiso 1 1 calc R U . . .
H32C H 0.461217 0.140476 0.469959 0.053 Uiso 1 1 calc R U . . .
C33 C 0.67228(19) -0.09287(18) 0.14147(16) 0.0461(4) Uani 1 1 d . . . . .
H33A H 0.738798 -0.051267 0.066328 0.069 Uiso 1 1 calc R U . . .
H33B H 0.618020 -0.147875 0.133470 0.069 Uiso 1 1 calc R U . . .
H33C H 0.721131 -0.144807 0.196925 0.069 Uiso 1 1 calc R U . . .
C34 C 0.27482(17) 0.22753(17) 0.11780(15) 0.0375(3) Uani 1 1 d . . . . .
H34A H 0.183860 0.215500 0.175998 0.056 Uiso 1 1 calc R U . . .
H34B H 0.281424 0.188708 0.061923 0.056 Uiso 1 1 calc R U . . .
H34C H 0.288618 0.319211 0.077640 0.056 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
As1 C26 1.9724(13) . ?
As1 C9 1.9851(13) . ?
As1 C17 1.9893(14) . ?
S1 C11 1.7692(16) . ?
S1 C1 1.7763(14) . ?
C1 C2 1.374(2) . ?
C1 C10 1.4350(19) . ?
C2 C3 1.404(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.352(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(2) . ?
C5 C10 1.4332(19) . ?
C6 C7 1.359(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3772(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.4420(19) . ?
C11 C12 1.381(2) . ?
C11 C16 1.390(2) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.4066(19) . ?
C17 C18 1.4105(19) . ?
C18 C19 1.390(2) . ?
C18 C23 1.508(2) . ?
C19 C20 1.383(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 C24 1.504(2) . ?
C21 C22 1.398(2) . ?
C21 H21 0.9500 . ?
C22 C25 1.506(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.4084(19) . ?
C26 C27 1.4090(18) . ?
C27 C28 1.391(2) . ?
C27 C32 1.513(2) . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(2) . ?
C29 C33 1.508(2) . ?
C30 C31 1.392(2) . ?
C30 H30 0.9500 . ?
C31 C34 1.508(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 As1 C9 107.35(5) . . ?
C26 As1 C17 103.98(5) . . ?
C9 As1 C17 98.39(5) . . ?
C11 S1 C1 103.79(7) . . ?
C2 C1 C10 121.58(13) . . ?
C2 C1 S1 114.27(11) . . ?
C10 C1 S1 124.06(11) . . ?
C1 C2 C3 121.41(15) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.28(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.38(15) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.77(14) . . ?
C6 C5 C10 120.66(14) . . ?
C4 C5 C10 120.56(14) . . ?
C7 C6 C5 120.54(14) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.50(14) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 122.91(14) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 118.77(13) . . ?
C8 C9 As1 117.56(11) . . ?
C10 C9 As1 123.59(10) . . ?
C5 C10 C1 115.74(13) . . ?
C5 C10 C9 117.57(12) . . ?
C1 C10 C9 126.66(12) . . ?
C12 C11 C16 119.17(16) . . ?
C12 C11 S1 124.35(12) . . ?
C16 C11 S1 116.48(13) . . ?
C11 C12 C13 120.15(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.32(19) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.60(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.86(18) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C17 C18 118.90(13) . . ?
C22 C17 As1 129.00(10) . . ?
C18 C17 As1 112.00(10) . . ?
C19 C18 C17 119.81(14) . . ?
C19 C18 C23 118.05(13) . . ?
C17 C18 C23 122.12(13) . . ?
C20 C19 C18 121.99(14) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 117.84(14) . . ?
C19 C20 C24 120.69(16) . . ?
C21 C20 C24 121.45(16) . . ?
C20 C21 C22 122.40(14) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C17 119.04(13) . . ?
C21 C22 C25 117.78(13) . . ?
C17 C22 C25 123.15(13) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 118.61(12) . . ?
C31 C26 As1 128.77(10) . . ?
C27 C26 As1 112.50(10) . . ?
C28 C27 C26 120.09(13) . . ?
C28 C27 C32 117.62(13) . . ?
C26 C27 C32 122.29(12) . . ?
C29 C28 C27 121.79(13) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C28 117.46(13) . . ?
C30 C29 C33 121.03(15) . . ?
C28 C29 C33 121.50(15) . . ?
C29 C30 C31 123.12(14) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C26 118.83(13) . . ?
C30 C31 C34 117.12(13) . . ?
C26 C31 C34 124.04(13) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 S1 C1 C2 100.87(12) . . . . ?
C11 S1 C1 C10 -82.38(13) . . . . ?
C10 C1 C2 C3 0.9(2) . . . . ?
S1 C1 C2 C3 177.76(14) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C3 C4 C5 C6 -177.91(17) . . . . ?
C3 C4 C5 C10 1.0(3) . . . . ?
C4 C5 C6 C7 179.05(16) . . . . ?
C10 C5 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C7 C8 C9 C10 2.2(2) . . . . ?
C7 C8 C9 As1 179.05(12) . . . . ?
C6 C5 C10 C1 179.71(14) . . . . ?
C4 C5 C10 C1 0.8(2) . . . . ?
C6 C5 C10 C9 1.6(2) . . . . ?
C4 C5 C10 C9 -177.32(14) . . . . ?
C2 C1 C10 C5 -1.8(2) . . . . ?
S1 C1 C10 C5 -178.28(10) . . . . ?
C2 C1 C10 C9 176.19(14) . . . . ?
S1 C1 C10 C9 -0.3(2) . . . . ?
C8 C9 C10 C5 -2.68(19) . . . . ?
As1 C9 C10 C5 -179.32(10) . . . . ?
C8 C9 C10 C1 179.41(13) . . . . ?
As1 C9 C10 C1 2.8(2) . . . . ?
C1 S1 C11 C12 -13.98(16) . . . . ?
C1 S1 C11 C16 165.84(12) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
S1 C11 C12 C13 179.83(15) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C12 C11 C16 C15 -1.1(2) . . . . ?
S1 C11 C16 C15 179.12(14) . . . . ?
C22 C17 C18 C19 -0.1(2) . . . . ?
As1 C17 C18 C19 -176.84(11) . . . . ?
C22 C17 C18 C23 -178.37(14) . . . . ?
As1 C17 C18 C23 4.84(18) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C23 C18 C19 C20 179.06(15) . . . . ?
C18 C19 C20 C21 -0.6(2) . . . . ?
C18 C19 C20 C24 -179.17(16) . . . . ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C24 C20 C21 C22 178.47(15) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C20 C21 C22 C25 -177.31(14) . . . . ?
C18 C17 C22 C21 -0.6(2) . . . . ?
As1 C17 C22 C21 175.56(10) . . . . ?
C18 C17 C22 C25 177.30(13) . . . . ?
As1 C17 C22 C25 -6.5(2) . . . . ?
C31 C26 C27 C28 -3.61(19) . . . . ?
As1 C26 C27 C28 179.97(10) . . . . ?
C31 C26 C27 C32 176.87(13) . . . . ?
As1 C26 C27 C32 0.45(17) . . . . ?
C26 C27 C28 C29 1.7(2) . . . . ?
C32 C27 C28 C29 -178.73(14) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C27 C28 C29 C33 179.75(14) . . . . ?
C28 C29 C30 C31 -1.5(2) . . . . ?
C33 C29 C30 C31 179.59(15) . . . . ?
C29 C30 C31 C26 -0.4(2) . . . . ?
C29 C30 C31 C34 179.35(14) . . . . ?
C27 C26 C31 C30 3.0(2) . . . . ?
As1 C26 C31 C30 178.72(11) . . . . ?
C27 C26 C31 C34 -176.81(14) . . . . ?
As1 C26 C31 C34 -1.1(2) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_A_a
_database_code_depnum_ccdc_archive 'CCDC 2060448'
loop_
_audit_author_name
_audit_author_address
'wenqing wang'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-04-07 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            'C34 H33 P Se'
_chemical_formula_weight         551.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0986 0.9246 '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                   10.4597(5)
_cell_length_b                   11.3320(5)
_cell_length_c                   13.2801(6)
_cell_angle_alpha                66.2890(10)
_cell_angle_beta                 69.7310(10)
_cell_angle_gamma                78.7920(10)
_cell_volume                     1349.18(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      53.87

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.747
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.845
_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      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'd8 advance'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17813
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.313
_diffrn_reflns_theta_max         53.971
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4823
_reflns_number_gt                4655
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0240P)²+1.4150P] 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         4823
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.55077(2) 0.46761(2) 0.87932(2) 0.02913(10) Uani 1 1 d . . . . .
P1 P 0.72130(5) 0.68202(5) 0.66639(4) 0.02155(12) Uani 1 1 d . . . . .
C1 C 0.7254(2) 0.42646(19) 0.90853(18) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.7225(2) 0.3249(2) 1.01031(19) 0.0345(5) Uani 1 1 d . . . . .
H2 H 0.640186 0.282651 1.055530 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8382(3) 0.2822(2) 1.0491(2) 0.0425(6) Uani 1 1 d . . . . .
H3 H 0.833796 0.212736 1.120365 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9558(3) 0.3410(2) 0.9840(2) 0.0404(6) Uani 1 1 d . . . . .
H4 H 1.034902 0.310841 1.009112 0.048 Uiso 1 1 calc R U . . .
C5 C 0.9635(2) 0.4472(2) 0.87857(19) 0.0305(5) Uani 1 1 d . . . . .
C6 C 1.0891(2) 0.5053(2) 0.8159(2) 0.0370(5) Uani 1 1 d . . . . .
H6 H 1.165514 0.472625 0.844533 0.044 Uiso 1 1 calc R U . . .
C7 C 1.1016(2) 0.6079(2) 0.7148(2) 0.0364(5) Uani 1 1 d . . . . .
H7 H 1.186790 0.645741 0.672019 0.044 Uiso 1 1 calc R U . . .
C8 C 0.9878(2) 0.6571(2) 0.67467(19) 0.0299(5) Uani 1 1 d . . . . .
H8 H 0.998294 0.728671 0.603939 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8613(2) 0.60718(19) 0.73238(17) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.8464(2) 0.49500(19) 0.83754(17) 0.0243(4) Uani 1 1 d . . . . .
C11 C 0.5790(2) 0.3869(2) 0.77076(19) 0.0296(5) Uani 1 1 d . . . . .
C12 C 0.4856(3) 0.4203(2) 0.7095(2) 0.0406(6) Uani 1 1 d . . . . .
H12 H 0.412450 0.482566 0.721039 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4989(3) 0.3631(3) 0.6314(3) 0.0521(7) Uani 1 1 d . . . . .
H13 H 0.433488 0.384955 0.590809 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6059(3) 0.2750(3) 0.6123(2) 0.0501(7) Uani 1 1 d . . . . .
H14 H 0.614780 0.236355 0.558360 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6999(3) 0.2430(3) 0.6716(3) 0.0498(7) Uani 1 1 d . . . . .
H15 H 0.774779 0.183148 0.657543 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6864(3) 0.2974(2) 0.7518(2) 0.0413(6) Uani 1 1 d . . . . .
H16 H 0.750726 0.273262 0.793747 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6174(2) 0.79970(18) 0.73137(16) 0.0220(4) Uani 1 1 d . . . . .
C18 C 0.6327(2) 0.83217(19) 0.81866(17) 0.0253(4) Uani 1 1 d . . . . .
C19 C 0.5395(2) 0.9221(2) 0.85687(18) 0.0302(5) Uani 1 1 d . . . . .
H19 H 0.550582 0.943218 0.915623 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4311(2) 0.9826(2) 0.81315(19) 0.0305(5) Uani 1 1 d . . . . .
C21 C 0.4155(2) 0.9480(2) 0.72964(18) 0.0281(4) Uani 1 1 d . . . . .
H21 H 0.341947 0.987669 0.698482 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5043(2) 0.85686(19) 0.68975(17) 0.0246(4) Uani 1 1 d . . . . .
C23 C 0.7451(2) 0.7764(2) 0.8749(2) 0.0354(5) Uani 1 1 d . . . . .
H23A H 0.736813 0.683271 0.916594 0.053 Uiso 1 1 calc R U . . .
H23B H 0.737566 0.817917 0.928905 0.053 Uiso 1 1 calc R U . . .
H23C H 0.834026 0.791825 0.815553 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3337(3) 1.0802(3) 0.8575(2) 0.0457(6) Uani 1 1 d . . . . .
H24A H 0.282354 1.131426 0.802950 0.069 Uiso 1 1 calc R U . . .
H24B H 0.385394 1.137378 0.865845 0.069 Uiso 1 1 calc R U . . .
H24C H 0.270040 1.035106 0.932571 0.069 Uiso 1 1 calc R U . . .
C25 C 0.4742(2) 0.8233(2) 0.6013(2) 0.0337(5) Uani 1 1 d . . . . .
H25A H 0.543156 0.857891 0.526558 0.051 Uiso 1 1 calc R U . . .
H25B H 0.383554 0.860981 0.594480 0.051 Uiso 1 1 calc R U . . .
H25C H 0.476359 0.729200 0.625559 0.051 Uiso 1 1 calc R U . . .
C26 C 0.8183(2) 0.77650(19) 0.51676(17) 0.0236(4) Uani 1 1 d . . . . .
C27 C 0.8505(2) 0.90675(19) 0.46932(17) 0.0250(4) Uani 1 1 d . . . . .
C28 C 0.9187(2) 0.9613(2) 0.35158(18) 0.0294(5) Uani 1 1 d . . . . .
H28 H 0.938680 1.049478 0.319968 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9582(2) 0.8918(2) 0.27911(18) 0.0319(5) Uani 1 1 d . . . . .
C30 C 0.9266(2) 0.7638(2) 0.32695(19) 0.0325(5) Uani 1 1 d . . . . .
H30 H 0.953104 0.714354 0.278919 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8572(2) 0.7053(2) 0.44319(18) 0.0271(4) Uani 1 1 d . . . . .
C32 C 0.8190(2) 0.9904(2) 0.53968(19) 0.0311(5) Uani 1 1 d . . . . .
H32A H 0.720192 1.010345 0.564132 0.047 Uiso 1 1 calc R U . . .
H32B H 0.865503 1.070800 0.493068 0.047 Uiso 1 1 calc R U . . .
H32C H 0.850743 0.944529 0.607748 0.047 Uiso 1 1 calc R U . . .
C33 C 1.0349(3) 0.9520(3) 0.1532(2) 0.0483(6) Uani 1 1 d . . . . .
H33A H 0.979202 1.025279 0.115422 0.072 Uiso 1 1 calc R U . . .
H33B H 1.054496 0.887653 0.116949 0.072 Uiso 1 1 calc R U . . .
H33C H 1.120811 0.982027 0.145348 0.072 Uiso 1 1 calc R U . . .
C34 C 0.8285(3) 0.5652(2) 0.4873(2) 0.0377(5) Uani 1 1 d . . . . .
H34A H 0.874713 0.514485 0.545743 0.056 Uiso 1 1 calc R U . . .
H34B H 0.862170 0.533823 0.423259 0.056 Uiso 1 1 calc R U . . .
H34C H 0.729823 0.556210 0.521498 0.056 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 C11 1.914(2) . ?
Se1 C1 1.928(2) . ?
P1 C17 1.848(2) . ?
P1 C26 1.854(2) . ?
P1 C9 1.855(2) . ?
C1 C2 1.373(3) . ?
C1 C10 1.435(3) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.351(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(3) . ?
C5 C10 1.435(3) . ?
C6 C7 1.362(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.445(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.386(3) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.412(3) . ?
C17 C18 1.414(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.510(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 C24 1.509(3) . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 C25 1.512(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.410(3) . ?
C26 C31 1.415(3) . ?
C27 C28 1.399(3) . ?
C27 C32 1.502(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 C33 1.507(3) . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C34 1.507(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Se1 C1 100.76(9) . . ?
C17 P1 C26 106.88(9) . . ?
C17 P1 C9 109.14(9) . . ?
C26 P1 C9 101.27(9) . . ?
C2 C1 C10 121.6(2) . . ?
C2 C1 Se1 112.62(16) . . ?
C10 C1 Se1 125.72(15) . . ?
C1 C2 C3 121.6(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C10 120.9(2) . . ?
C4 C5 C10 120.9(2) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 123.4(2) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 118.46(18) . . ?
C8 C9 P1 118.08(15) . . ?
C10 C9 P1 123.36(15) . . ?
C5 C10 C1 115.36(18) . . ?
C5 C10 C9 117.34(19) . . ?
C1 C10 C9 127.28(18) . . ?
C12 C11 C16 119.4(2) . . ?
C12 C11 Se1 117.30(18) . . ?
C16 C11 Se1 123.34(17) . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.9(2) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 118.15(18) . . ?
C22 C17 P1 112.83(14) . . ?
C18 C17 P1 128.92(15) . . ?
C19 C18 C17 119.13(19) . . ?
C19 C18 C23 116.20(18) . . ?
C17 C18 C23 124.67(18) . . ?
C20 C19 C18 123.0(2) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C21 C20 C19 117.26(19) . . ?
C21 C20 C24 122.1(2) . . ?
C19 C20 C24 120.7(2) . . ?
C20 C21 C22 122.09(19) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 120.23(18) . . ?
C21 C22 C25 117.37(18) . . ?
C17 C22 C25 122.39(18) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.52(18) . . ?
C27 C26 P1 128.61(15) . . ?
C31 C26 P1 112.81(15) . . ?
C28 C27 C26 119.11(19) . . ?
C28 C27 C32 117.59(18) . . ?
C26 C27 C32 123.27(18) . . ?
C29 C28 C27 122.7(2) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 C28 117.6(2) . . ?
C30 C29 C33 120.8(2) . . ?
C28 C29 C33 121.6(2) . . ?
C29 C30 C31 122.1(2) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 120.01(19) . . ?
C30 C31 C34 118.10(19) . . ?
C26 C31 C34 121.88(19) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -0.9(3) . . . . ?
Se1 C1 C2 C3 -178.12(18) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C3 C4 C5 C10 -0.3(4) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C10 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 1.3(4) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C10 -2.5(3) . . . . ?
C7 C8 C9 P1 -179.11(17) . . . . ?
C17 P1 C9 C8 -97.00(17) . . . . ?
C26 P1 C9 C8 15.49(18) . . . . ?
C17 P1 C9 C10 86.61(17) . . . . ?
C26 P1 C9 C10 -160.90(16) . . . . ?
C6 C5 C10 C1 179.30(19) . . . . ?
C4 C5 C10 C1 -1.4(3) . . . . ?
C6 C5 C10 C9 -2.2(3) . . . . ?
C4 C5 C10 C9 177.10(19) . . . . ?
C2 C1 C10 C5 2.0(3) . . . . ?
Se1 C1 C10 C5 178.89(14) . . . . ?
C2 C1 C10 C9 -176.35(19) . . . . ?
Se1 C1 C10 C9 0.5(3) . . . . ?
C8 C9 C10 C5 3.5(3) . . . . ?
P1 C9 C10 C5 179.84(14) . . . . ?
C8 C9 C10 C1 -178.21(19) . . . . ?
P1 C9 C10 C1 -1.8(3) . . . . ?
C16 C11 C12 C13 1.0(4) . . . . ?
Se1 C11 C12 C13 -178.62(19) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
Se1 C11 C16 C15 180.0(2) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C26 P1 C17 C22 74.09(16) . . . . ?
C9 P1 C17 C22 -177.16(14) . . . . ?
C26 P1 C17 C18 -109.80(19) . . . . ?
C9 P1 C17 C18 -1.0(2) . . . . ?
C22 C17 C18 C19 -2.4(3) . . . . ?
P1 C17 C18 C19 -178.35(16) . . . . ?
C22 C17 C18 C23 178.0(2) . . . . ?
P1 C17 C18 C23 2.0(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C23 C18 C19 C20 179.6(2) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C18 C19 C20 C24 -179.6(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C24 C20 C21 C22 -179.2(2) . . . . ?
C20 C21 C22 C17 -2.3(3) . . . . ?
C20 C21 C22 C25 177.9(2) . . . . ?
C18 C17 C22 C21 3.6(3) . . . . ?
P1 C17 C22 C21 -179.85(15) . . . . ?
C18 C17 C22 C25 -176.59(19) . . . . ?
P1 C17 C22 C25 0.0(3) . . . . ?
C17 P1 C26 C27 21.1(2) . . . . ?
C9 P1 C26 C27 -93.11(19) . . . . ?
C17 P1 C26 C31 -155.90(15) . . . . ?
C9 P1 C26 C31 89.90(15) . . . . ?
C31 C26 C27 C28 0.5(3) . . . . ?
P1 C26 C27 C28 -176.35(15) . . . . ?
C31 C26 C27 C32 -177.66(19) . . . . ?
P1 C26 C27 C32 5.5(3) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C32 C27 C28 C29 177.2(2) . . . . ?
C27 C28 C29 C30 0.7(3) . . . . ?
C27 C28 C29 C33 -178.3(2) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C33 C29 C30 C31 179.3(2) . . . . ?
C29 C30 C31 C26 -0.8(3) . . . . ?
C29 C30 C31 C34 -179.6(2) . . . . ?
C27 C26 C31 C30 0.4(3) . . . . ?
P1 C26 C31 C30 177.73(16) . . . . ?
C27 C26 C31 C34 179.1(2) . . . . ?
P1 C26 C31 C34 -3.6(3) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_20200613YWB_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2060450'
loop_
_audit_author_name
_audit_author_address
'wenqing wang'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-04-07 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            'C34 H33 As Se'
_chemical_formula_weight         595.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
As As -1.3025 0.8180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0986 0.9246 '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                   10.4307(4)
_cell_length_b                   11.4296(4)
_cell_length_c                   13.3226(4)
_cell_angle_alpha                66.9580(10)
_cell_angle_beta                 69.6880(10)
_cell_angle_gamma                79.6480(10)
_cell_volume                     1368.93(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      53.86

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.294
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.755
_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      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTONII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16063
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.294
_diffrn_reflns_theta_max         53.859
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4945
_reflns_number_gt                4611
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0344P)²+0.8579P] 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         4945
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
As1 As 0.70958(2) 0.67657(2) 0.66495(2) 0.02243(8) Uani 1 1 d . . . . .
Se1 Se 0.55370(2) 0.45909(2) 0.88286(2) 0.03096(8) Uani 1 1 d . . . . .
C1 C 0.7288(2) 0.42293(18) 0.90976(16) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.7283(2) 0.3230(2) 1.01015(18) 0.0371(5) Uani 1 1 d . . . . .
H2 H 0.646722 0.279064 1.056161 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8453(3) 0.2849(2) 1.0458(2) 0.0455(6) Uani 1 1 d . . . . .
H3 H 0.842802 0.216363 1.115823 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9624(3) 0.3463(2) 0.9799(2) 0.0434(5) Uani 1 1 d . . . . .
H4 H 1.042253 0.319008 1.003489 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9678(2) 0.4507(2) 0.87605(18) 0.0326(4) Uani 1 1 d . . . . .
C6 C 1.0913(2) 0.5136(2) 0.8122(2) 0.0391(5) Uani 1 1 d . . . . .
H6 H 1.168779 0.484782 0.838964 0.047 Uiso 1 1 calc R U . . .
C7 C 1.1009(2) 0.6143(2) 0.7133(2) 0.0383(5) Uani 1 1 d . . . . .
H7 H 1.184909 0.655136 0.670477 0.046 Uiso 1 1 calc R U . . .
C8 C 0.9856(2) 0.65792(19) 0.67468(17) 0.0306(4) Uani 1 1 d . . . . .
H8 H 0.993739 0.728292 0.604910 0.037 Uiso 1 1 calc R U . . .
C9 C 0.86098(19) 0.60274(18) 0.73389(16) 0.0255(4) Uani 1 1 d . . . . .
C10 C 0.8489(2) 0.49324(18) 0.83761(16) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.5837(2) 0.38096(19) 0.77211(18) 0.0311(4) Uani 1 1 d . . . . .
C12 C 0.4925(2) 0.4161(2) 0.7090(2) 0.0441(5) Uani 1 1 d . . . . .
H12 H 0.420359 0.477993 0.719915 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5075(3) 0.3601(3) 0.6296(2) 0.0544(7) Uani 1 1 d . . . . .
H13 H 0.443582 0.382378 0.587958 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6132(3) 0.2731(2) 0.6107(2) 0.0514(6) Uani 1 1 d . . . . .
H14 H 0.622815 0.235429 0.556173 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7052(3) 0.2408(3) 0.6713(3) 0.0548(7) Uani 1 1 d . . . . .
H15 H 0.779892 0.182054 0.657211 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6900(2) 0.2933(2) 0.7530(2) 0.0440(6) Uani 1 1 d . . . . .
H16 H 0.752834 0.268815 0.795796 0.053 Uiso 1 1 calc R U . . .
C17 C 0.60531(18) 0.80415(17) 0.73363(15) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.62382(19) 0.83476(18) 0.82036(16) 0.0267(4) Uani 1 1 d . . . . .
C19 C 0.5345(2) 0.92575(19) 0.85839(17) 0.0309(4) Uani 1 1 d . . . . .
H19 H 0.547615 0.946408 0.916526 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4276(2) 0.98734(19) 0.81521(17) 0.0311(4) Uani 1 1 d . . . . .
C21 C 0.4085(2) 0.95418(18) 0.73209(16) 0.0297(4) Uani 1 1 d . . . . .
H21 H 0.335179 0.994579 0.701823 0.036 Uiso 1 1 calc R U . . .
C22 C 0.49410(19) 0.86310(18) 0.69175(16) 0.0262(4) Uani 1 1 d . . . . .
C23 C 0.7355(2) 0.7754(2) 0.87562(18) 0.0349(5) Uani 1 1 d . . . . .
H23A H 0.726292 0.683115 0.912184 0.052 Uiso 1 1 calc R U . . .
H23B H 0.727564 0.811270 0.933479 0.052 Uiso 1 1 calc R U . . .
H23C H 0.825001 0.793226 0.817080 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3340(3) 1.0859(2) 0.8589(2) 0.0455(6) Uani 1 1 d . . . . .
H24A H 0.281364 1.135038 0.806059 0.068 Uiso 1 1 calc R U . . .
H24B H 0.388806 1.143341 0.864127 0.068 Uiso 1 1 calc R U . . .
H24C H 0.271063 1.043322 0.934911 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4625(2) 0.8316(2) 0.60305(19) 0.0358(5) Uani 1 1 d . . . . .
H25A H 0.536698 0.858534 0.530578 0.054 Uiso 1 1 calc R U . . .
H25B H 0.376387 0.876349 0.591496 0.054 Uiso 1 1 calc R U . . .
H25C H 0.453779 0.739626 0.629506 0.054 Uiso 1 1 calc R U . . .
C26 C 0.82028(19) 0.77979(18) 0.50840(16) 0.0255(4) Uani 1 1 d . . . . .
C27 C 0.85301(19) 0.90795(18) 0.46465(16) 0.0258(4) Uani 1 1 d . . . . .
C28 C 0.9225(2) 0.9644(2) 0.34855(17) 0.0318(4) Uani 1 1 d . . . . .
H28 H 0.943314 1.051307 0.319475 0.038 Uiso 1 1 calc R U . . .
C29 C 0.9623(2) 0.8981(2) 0.27397(17) 0.0342(5) Uani 1 1 d . . . . .
C30 C 0.9308(2) 0.7719(2) 0.31789(18) 0.0346(5) Uani 1 1 d . . . . .
H30 H 0.957693 0.725015 0.268042 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8608(2) 0.71130(19) 0.43322(17) 0.0290(4) Uani 1 1 d . . . . .
C32 C 0.8202(2) 0.98754(18) 0.53909(17) 0.0309(4) Uani 1 1 d . . . . .
H32A H 0.721024 1.005446 0.564236 0.046 Uiso 1 1 calc R U . . .
H32B H 0.866387 1.067857 0.495081 0.046 Uiso 1 1 calc R U . . .
H32C H 0.851763 0.940913 0.606188 0.046 Uiso 1 1 calc R U . . .
C33 C 1.0399(3) 0.9599(3) 0.1492(2) 0.0529(6) Uani 1 1 d . . . . .
H33A H 0.979378 1.023352 0.110319 0.079 Uiso 1 1 calc R U . . .
H33B H 1.072285 0.894966 0.113870 0.079 Uiso 1 1 calc R U . . .
H33C H 1.118367 1.001719 0.142258 0.079 Uiso 1 1 calc R U . . .
C34 C 0.8332(2) 0.5721(2) 0.4736(2) 0.0391(5) Uani 1 1 d . . . . .
H34A H 0.875278 0.522354 0.533908 0.059 Uiso 1 1 calc R U . . .
H34B H 0.872145 0.541982 0.409058 0.059 Uiso 1 1 calc R U . . .
H34C H 0.734149 0.561754 0.503796 0.059 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
As1 C17 1.9825(18) . ?
As1 C26 1.9916(19) . ?
As1 C9 1.9927(19) . ?
Se1 C11 1.919(2) . ?
Se1 C1 1.925(2) . ?
C1 C2 1.376(3) . ?
C1 C10 1.435(3) . ?
C2 C3 1.398(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.354(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(3) . ?
C5 C10 1.438(3) . ?
C6 C7 1.354(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.440(3) . ?
C11 C16 1.379(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.409(3) . ?
C17 C18 1.411(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.510(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 C24 1.512(3) . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C22 C25 1.510(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.405(3) . ?
C26 C31 1.413(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.512(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 C33 1.506(3) . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 C34 1.514(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 As1 C26 104.45(7) . . ?
C17 As1 C9 106.96(7) . . ?
C26 As1 C9 98.56(8) . . ?
C11 Se1 C1 100.74(8) . . ?
C2 C1 C10 121.60(19) . . ?
C2 C1 Se1 113.05(15) . . ?
C10 C1 Se1 125.30(14) . . ?
C1 C2 C3 121.4(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C10 120.45(19) . . ?
C4 C5 C10 120.6(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 122.68(19) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C10 119.07(17) . . ?
C8 C9 As1 116.97(14) . . ?
C10 C9 As1 123.90(14) . . ?
C1 C10 C5 115.63(18) . . ?
C1 C10 C9 127.02(17) . . ?
C5 C10 C9 117.32(18) . . ?
C16 C11 C12 119.4(2) . . ?
C16 C11 Se1 123.36(16) . . ?
C12 C11 Se1 117.23(16) . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.1(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 118.78(16) . . ?
C22 C17 As1 112.37(13) . . ?
C18 C17 As1 128.72(14) . . ?
C19 C18 C17 118.79(18) . . ?
C19 C18 C23 116.97(17) . . ?
C17 C18 C23 124.24(17) . . ?
C20 C19 C18 122.92(18) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C19 C20 C21 117.71(18) . . ?
C19 C20 C24 120.90(19) . . ?
C21 C20 C24 121.38(19) . . ?
C20 C21 C22 121.68(18) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 120.05(17) . . ?
C21 C22 C25 117.51(17) . . ?
C17 C22 C25 122.44(17) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.76(17) . . ?
C27 C26 As1 129.19(14) . . ?
C31 C26 As1 111.90(14) . . ?
C28 C27 C26 119.35(18) . . ?
C28 C27 C32 117.83(17) . . ?
C26 C27 C32 122.79(17) . . ?
C29 C28 C27 122.35(19) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C30 C29 C28 117.92(19) . . ?
C30 C29 C33 120.5(2) . . ?
C28 C29 C33 121.6(2) . . ?
C29 C30 C31 121.95(19) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 119.67(18) . . ?
C30 C31 C34 117.99(18) . . ?
C26 C31 C34 122.33(18) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -0.5(3) . . . . ?
Se1 C1 C2 C3 -178.28(17) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C3 C4 C5 C6 178.2(2) . . . . ?
C3 C4 C5 C10 -0.6(3) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C10 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 -2.2(3) . . . . ?
C7 C8 C9 As1 -179.41(15) . . . . ?
C2 C1 C10 C5 1.2(3) . . . . ?
Se1 C1 C10 C5 178.64(13) . . . . ?
C2 C1 C10 C9 -176.87(18) . . . . ?
Se1 C1 C10 C9 0.6(3) . . . . ?
C6 C5 C10 C1 -179.48(18) . . . . ?
C4 C5 C10 C1 -0.6(3) . . . . ?
C6 C5 C10 C9 -1.2(3) . . . . ?
C4 C5 C10 C9 177.63(18) . . . . ?
C8 C9 C10 C1 -179.48(18) . . . . ?
As1 C9 C10 C1 -2.5(3) . . . . ?
C8 C9 C10 C5 2.5(3) . . . . ?
As1 C9 C10 C5 179.51(13) . . . . ?
C16 C11 C12 C13 1.7(3) . . . . ?
Se1 C11 C12 C13 -178.41(18) . . . . ?
C11 C12 C13 C14 -1.7(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
Se1 C11 C16 C15 -180.0(2) . . . . ?
C14 C15 C16 C11 -1.5(4) . . . . ?
C22 C17 C18 C19 -2.4(3) . . . . ?
As1 C17 C18 C19 -177.85(14) . . . . ?
C22 C17 C18 C23 177.79(18) . . . . ?
As1 C17 C18 C23 2.3(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C23 C18 C19 C20 -179.86(19) . . . . ?
C18 C19 C20 C21 1.2(3) . . . . ?
C18 C19 C20 C24 -179.7(2) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C24 C20 C21 C22 -179.76(19) . . . . ?
C20 C21 C22 C17 -1.4(3) . . . . ?
C20 C21 C22 C25 178.61(18) . . . . ?
C18 C17 C22 C21 3.0(3) . . . . ?
As1 C17 C22 C21 179.13(14) . . . . ?
C18 C17 C22 C25 -177.08(18) . . . . ?
As1 C17 C22 C25 -0.9(2) . . . . ?
C31 C26 C27 C28 0.9(3) . . . . ?
As1 C26 C27 C28 -174.33(14) . . . . ?
C31 C26 C27 C32 -177.03(18) . . . . ?
As1 C26 C27 C32 7.7(3) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C32 C27 C28 C29 177.32(19) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C27 C28 C29 C33 -178.8(2) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C33 C29 C30 C31 179.2(2) . . . . ?
C29 C30 C31 C26 0.0(3) . . . . ?
C29 C30 C31 C34 -178.99(19) . . . . ?
C27 C26 C31 C30 -0.5(3) . . . . ?
As1 C26 C31 C30 175.48(15) . . . . ?
C27 C26 C31 C34 178.36(19) . . . . ?
As1 C26 C31 C34 -5.6(2) . . . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.053



