# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_0397alb
_database_code_depnum_ccdc_archive 'CCDC 2448919'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            AA185
_chemical_formula_moiety         'C25 H43 Cl P2 Se'
_chemical_formula_sum            'C25 H43 Cl P2 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         519.94

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.6637(5)
_cell_length_b                   19.2509(12)
_cell_length_c                   22.2228(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.852(2)
_cell_angle_gamma                90
_cell_volume                     2835.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9665
_cell_measurement_theta_min      2.9599
_cell_measurement_theta_max      28.2243
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096

_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  0.746
_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            104006
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             7024
_reflns_number_gt                6151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0855
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.037
_refine_ls_number_reflns         7024
_refine_ls_number_parameters     323
_refine_ls_number_restraints     215
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+3.8599P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.385
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'Bruker APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'Bruker APEX5 2023.9-2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se1 0.33914(3) 0.38752(2) 0.05900(2) 0.02957(7) Uani d . . . 1.000000 . .
Cl Cl1 0.85516(7) 0.40429(3) 0.22719(2) 0.03162(12) Uani d . . . 1.000000 . .
P P1 0.62125(7) 0.41475(3) 0.10478(2) 0.02427(11) Uani d . . . 1.000000 . .
P P2 0.39543(7) 0.39899(3) 0.21537(2) 0.02127(11) Uani d . . . 1.000000 . .
C C1 0.6174(3) 0.40604(10) 0.18619(9) 0.0227(4) Uani d . . . 1.000000 . .
C C2 0.8266(3) 0.35901(12) 0.08400(10) 0.0291(4) Uani d . . . 1.000000 . .
H H2 0.956004 0.376933 0.105080 0.035000 Uiso calc U . R 1.000000 . .
C C3 0.8003(4) 0.28403(13) 0.10388(11) 0.0357(5) Uani d . . . 1.000000 . .
H H3A 0.906254 0.255130 0.089253 0.054000 Uiso calc U . R 1.000000 . .
H H3B 0.667872 0.266896 0.087023 0.054000 Uiso calc U . R 1.000000 . .
H H3C 0.809885 0.281866 0.148138 0.054000 Uiso calc U . R 1.000000 . .
C C4 0.8387(3) 0.36455(14) 0.01566(11) 0.0360(5) Uani d . . . 1.000000 . .
H H4A 0.946005 0.334041 0.004024 0.054000 Uiso calc U . R 1.000000 . .
H H4B 0.868450 0.412659 0.005191 0.054000 Uiso calc U . R 1.000000 . .
H H4C 0.709543 0.350496 -0.005933 0.054000 Uiso calc U . R 1.000000 . .
C C5 0.6901(3) 0.50463(12) 0.08802(11) 0.0313(5) Uani d . . . 1.000000 . .
H H5 0.678432 0.508647 0.042936 0.038000 Uiso calc U . R 1.000000 . .
C C6 0.9068(4) 0.52473(14) 0.11034(13) 0.0414(6) Uani d . . . 1.000000 . .
H H6A 0.936259 0.570969 0.095029 0.062000 Uiso calc U . R 1.000000 . .
H H6B 1.000044 0.490808 0.095648 0.062000 Uiso calc U . R 1.000000 . .
H H6C 0.923104 0.525295 0.154669 0.062000 Uiso calc U . R 1.000000 . .
C C7 0.5384(4) 0.55606(13) 0.10976(13) 0.0401(6) Uani d . . . 1.000000 . .
H H7A 0.562706 0.602311 0.093562 0.060000 Uiso calc U . R 1.000000 . .
H H7B 0.554168 0.557794 0.154065 0.060000 Uiso calc U . R 1.000000 . .
H H7C 0.401183 0.541055 0.095600 0.060000 Uiso calc U . R 1.000000 . .
C C8 0.4836(3) 0.38680(10) 0.29631(9) 0.0225(4) Uani d . . D 1.000000 . .
C C9 0.5222(3) 0.31778(10) 0.31744(10) 0.0265(4) Uani d . . D 1.000000 . .
C C13 0.5477(3) 0.44388(10) 0.33371(10) 0.0258(4) Uani d . . D 1.000000 . .
C C22 0.4835(4) 0.52042(13) 0.32214(14) 0.0440(3) Uani d . . . 1.000000 . .
C C23 0.4480(4) 0.55518(13) 0.38247(13) 0.0440(3) Uani d . . . 1.000000 . .
H H23A 0.396605 0.602383 0.374772 0.066000 Uiso calc U . R 1.000000 . .
H H23B 0.575481 0.557196 0.408640 0.066000 Uiso calc U . R 1.000000 . .
H H23C 0.349336 0.528111 0.402438 0.066000 Uiso calc U . R 1.000000 . .
C C24 0.6510(4) 0.56051(13) 0.29550(13) 0.0440(3) Uani d . . . 1.000000 . .
H H24A 0.609889 0.609071 0.289216 0.066000 Uiso calc U . R 1.000000 . .
H H24B 0.676156 0.539789 0.256699 0.066000 Uiso calc U . R 1.000000 . .
H H24C 0.774428 0.558445 0.323464 0.066000 Uiso calc U . R 1.000000 . .
C C25 0.2871(4) 0.52846(13) 0.28113(13) 0.0440(3) Uani d . . . 1.000000 . .
H H25A 0.241356 0.576795 0.282098 0.066000 Uiso calc U . R 1.000000 . .
H H25B 0.184141 0.497903 0.295320 0.066000 Uiso calc U . R 1.000000 . .
H H25C 0.309565 0.515862 0.239622 0.066000 Uiso calc U . R 1.000000 . .
C C10A 0.6465(14) 0.3093(4) 0.3710(4) 0.0367(8) Uani d . P D 0.606(5) A 1
H H10A 0.679468 0.263394 0.384227 0.044000 Uiso calc U P R 0.606(5) A 1
C C11A 0.7253(8) 0.3646(4) 0.4064(2) 0.0288(13) Uani d . P D 0.606(5) A 1
C C12A 0.6668(13) 0.4308(4) 0.3882(4) 0.0270(18) Uani d . P D 0.606(5) A 1
H H12A 0.708829 0.468891 0.413548 0.032000 Uiso calc U P R 0.606(5) A 1
C C18A 0.8704(8) 0.3513(2) 0.4630(2) 0.0366(11) Uani d U P D 0.606(5) A 1
C C19A 1.0473(10) 0.3075(4) 0.4452(3) 0.0499(15) Uani d U P D 0.606(5) A 1
H H19A 1.143206 0.299498 0.481002 0.075000 Uiso calc U P R 0.606(5) A 1
H H19B 1.114963 0.332199 0.414469 0.075000 Uiso calc U P R 0.606(5) A 1
H H19C 0.996678 0.262801 0.428931 0.075000 Uiso calc U P R 0.606(5) A 1
C C20A 0.7582(8) 0.3110(3) 0.50925(19) 0.0479(12) Uani d U P D 0.606(5) A 1
H H20A 0.848655 0.303905 0.546355 0.072000 Uiso calc U P R 0.606(5) A 1
H H20B 0.714662 0.265855 0.492239 0.072000 Uiso calc U P R 0.606(5) A 1
H H20C 0.639997 0.337660 0.518603 0.072000 Uiso calc U P R 0.606(5) A 1
C C21A 0.9546(8) 0.4180(3) 0.4924(2) 0.0513(13) Uani d U P D 0.606(5) A 1
H H21A 1.048178 0.406623 0.527945 0.077000 Uiso calc U P R 0.606(5) A 1
H H21B 0.843655 0.446269 0.504829 0.077000 Uiso calc U P R 0.606(5) A 1
H H21C 1.026297 0.444165 0.463356 0.077000 Uiso calc U P R 0.606(5) A 1
C C10B 0.662(2) 0.3090(7) 0.3679(6) 0.0367(8) Uani d . P D 0.394(5) A 2
H H10B 0.683041 0.263650 0.384076 0.044000 Uiso calc U P R 0.394(5) A 2
C C11B 0.7724(14) 0.3643(6) 0.3958(4) 0.0288(13) Uani d . P D 0.394(5) A 2
C C12B 0.701(2) 0.4308(7) 0.3807(6) 0.0270(18) Uani d . P D 0.394(5) A 2
H H12B 0.759333 0.469137 0.403150 0.032000 Uiso calc U P R 0.394(5) A 2
C C18B 0.9484(11) 0.3525(4) 0.4463(3) 0.0325(15) Uani d U P D 0.394(5) A 2
C C19B 0.8828(13) 0.3766(5) 0.5066(3) 0.050(2) Uani d U P D 0.394(5) A 2
H H19D 0.993679 0.369763 0.538531 0.076000 Uiso calc U P R 0.394(5) A 2
H H19E 0.765349 0.349597 0.516002 0.076000 Uiso calc U P R 0.394(5) A 2
H H19F 0.847163 0.425995 0.504003 0.076000 Uiso calc U P R 0.394(5) A 2
C C20B 1.1285(10) 0.3968(4) 0.4309(3) 0.0426(17) Uani d U P D 0.394(5) A 2
H H20D 1.240343 0.391447 0.462723 0.064000 Uiso calc U P R 0.394(5) A 2
H H20E 1.088187 0.445761 0.427870 0.064000 Uiso calc U P R 0.394(5) A 2
H H20F 1.171520 0.381460 0.392138 0.064000 Uiso calc U P R 0.394(5) A 2
C C21B 1.0183(17) 0.2771(4) 0.4506(5) 0.046(2) Uani d U P D 0.394(5) A 2
H H21D 1.137686 0.273315 0.480029 0.070000 Uiso calc U P R 0.394(5) A 2
H H21E 1.052114 0.261410 0.410870 0.070000 Uiso calc U P R 0.394(5) A 2
H H21F 0.909998 0.247957 0.463559 0.070000 Uiso calc U P R 0.394(5) A 2
C C14A 0.4316(10) 0.2513(6) 0.2882(6) 0.0256(11) Uani d . P . 0.804(4) A 3
C C15A 0.5361(5) 0.22891(16) 0.23378(18) 0.0413(8) Uani d . P . 0.804(4) A 3
H H15A 0.483066 0.183758 0.219335 0.062000 Uiso calc U P R 0.804(4) A 3
H H15B 0.681544 0.225077 0.245391 0.062000 Uiso calc U P R 0.804(4) A 3
H H15C 0.511145 0.263451 0.201487 0.062000 Uiso calc U P R 0.804(4) A 3
C C16A 0.4313(6) 0.19176(17) 0.33368(19) 0.0493(10) Uani d . P . 0.804(4) A 3
H H16A 0.347439 0.153692 0.315894 0.074000 Uiso calc U P R 0.804(4) A 3
H H16B 0.376631 0.208265 0.370407 0.074000 Uiso calc U P R 0.804(4) A 3
H H16C 0.569572 0.175150 0.343894 0.074000 Uiso calc U P R 0.804(4) A 3
C C17A 0.2015(4) 0.26358(15) 0.26630(15) 0.0337(6) Uani d . P . 0.804(4) A 3
H H17A 0.140295 0.219768 0.251351 0.051000 Uiso calc U P R 0.804(4) A 3
H H17B 0.189444 0.298103 0.233722 0.051000 Uiso calc U P R 0.804(4) A 3
H H17C 0.131941 0.280486 0.300219 0.051000 Uiso calc U P R 0.804(4) A 3
C C14B 0.397(6) 0.252(3) 0.284(3) 0.0256(11) Uani d . P . 0.196(4) A 4
C C15B 0.600(2) 0.2048(7) 0.2650(8) 0.0413(8) Uani d . P . 0.196(4) A 4
H H15D 0.553096 0.161461 0.245183 0.062000 Uiso calc U P R 0.196(4) A 4
H H15E 0.689113 0.194030 0.301722 0.062000 Uiso calc U P R 0.196(4) A 4
H H15F 0.674713 0.232029 0.237377 0.062000 Uiso calc U P R 0.196(4) A 4
C C16B 0.326(3) 0.2073(8) 0.3332(8) 0.0493(10) Uani d . P . 0.196(4) A 4
H H16D 0.288155 0.161296 0.316850 0.074000 Uiso calc U P R 0.196(4) A 4
H H16E 0.208704 0.229078 0.348722 0.074000 Uiso calc U P R 0.196(4) A 4
H H16F 0.434773 0.202501 0.366042 0.074000 Uiso calc U P R 0.196(4) A 4
C C17B 0.2667(19) 0.2576(6) 0.2315(6) 0.0337(6) Uani d . P . 0.196(4) A 4
H H17D 0.203824 0.212468 0.221652 0.051000 Uiso calc U P R 0.196(4) A 4
H H17E 0.342315 0.272582 0.198182 0.051000 Uiso calc U P R 0.196(4) A 4
H H17F 0.161926 0.291913 0.237500 0.051000 Uiso calc U P R 0.196(4) A 4


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Se1 P1 . 2.1103(6) ?
Cl1 C1 . 1.746(2) ?
P1 C1 . 1.820(2) ?
P1 C2 . 1.835(2) ?
P1 C5 . 1.838(2) ?
P2 C1 . 1.680(2) ?
P2 C8 . 1.849(2) ?
C2 C3 . 1.525(3) ?
C2 C4 . 1.533(3) ?
C2 H2 . 1.000000 ?
C3 H3A . 0.980000 ?
C3 H3B . 0.980000 ?
C3 H3C . 0.980000 ?
C4 H4A . 0.980000 ?
C4 H4B . 0.980000 ?
C4 H4C . 0.980000 ?
C5 C6 . 1.528(3) ?
C5 C7 . 1.528(3) ?
C5 H5 . 1.000000 ?
C6 H6A . 0.980000 ?
C6 H6B . 0.980000 ?
C6 H6C . 0.980000 ?
C7 H7A . 0.980000 ?
C7 H7B . 0.980000 ?
C7 H7C . 0.980000 ?
C8 C13 . 1.417(3) ?
C8 C9 . 1.424(3) ?
C9 C10A . 1.389(7) ?
C9 C10B . 1.392(9) ?
C9 C14A . 1.531(12) ?
C9 C14B . 1.66(5) ?
C13 C12A . 1.401(6) ?
C13 C12B . 1.408(9) ?
C13 C22 . 1.549(3) ?
C22 C25 . 1.525(4) ?
C22 C24 . 1.525(4) ?
C22 C23 . 1.538(4) ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C10A C11A . 1.394(7) ?
C10A H10A . 0.950000 ?
C11A C12A . 1.382(7) ?
C11A C18A . 1.527(6) ?
C12A H12A . 0.950000 ?
C18A C21A . 1.523(6) ?
C18A C19A . 1.533(7) ?
C18A C20A . 1.541(6) ?
C19A H19A . 0.980000 ?
C19A H19B . 0.980000 ?
C19A H19C . 0.980000 ?
C20A H20A . 0.980000 ?
C20A H20B . 0.980000 ?
C20A H20C . 0.980000 ?
C21A H21A . 0.980000 ?
C21A H21B . 0.980000 ?
C21A H21C . 0.980000 ?
C10B C11B . 1.402(10) ?
C10B H10B . 0.950000 ?
C11B C12B . 1.395(10) ?
C11B C18B . 1.555(9) ?
C12B H12B . 0.950000 ?
C18B C19B . 1.523(8) ?
C18B C21B . 1.526(9) ?
C18B C20B . 1.539(9) ?
C19B H19D . 0.980000 ?
C19B H19E . 0.980000 ?
C19B H19F . 0.980000 ?
C20B H20D . 0.980000 ?
C20B H20E . 0.980000 ?
C20B H20F . 0.980000 ?
C21B H21D . 0.980000 ?
C21B H21E . 0.980000 ?
C21B H21F . 0.980000 ?
C14A C15A . 1.518(14) ?
C14A C16A . 1.528(13) ?
C14A C17A . 1.578(7) ?
C15A H15A . 0.980000 ?
C15A H15B . 0.980000 ?
C15A H15C . 0.980000 ?
C16A H16A . 0.980000 ?
C16A H16B . 0.980000 ?
C16A H16C . 0.980000 ?
C17A H17A . 0.980000 ?
C17A H17B . 0.980000 ?
C17A H17C . 0.980000 ?
C14B C17B . 1.38(5) ?
C14B C16B . 1.50(6) ?
C14B C15B . 1.72(5) ?
C15B H15D . 0.980000 ?
C15B H15E . 0.980000 ?
C15B H15F . 0.980000 ?
C16B H16D . 0.980000 ?
C16B H16E . 0.980000 ?
C16B H16F . 0.980000 ?
C17B H17D . 0.980000 ?
C17B H17E . 0.980000 ?
C17B H17F . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 P1 C2 . . 106.43(10) ?
C1 P1 C5 . . 108.50(10) ?
C2 P1 C5 . . 106.95(10) ?
C1 P1 Se1 . . 110.75(6) ?
C2 P1 Se1 . . 112.58(7) ?
C5 P1 Se1 . . 111.39(8) ?
C1 P2 C8 . . 100.41(9) ?
P2 C1 Cl1 . . 125.80(13) ?
P2 C1 P1 . . 119.57(11) ?
Cl1 C1 P1 . . 114.62(11) ?
C3 C2 C4 . . 111.85(19) ?
C3 C2 P1 . . 111.72(15) ?
C4 C2 P1 . . 108.95(16) ?
C3 C2 H2 . . 108.100000 ?
C4 C2 H2 . . 108.100000 ?
P1 C2 H2 . . 108.100000 ?
C2 C3 H3A . . 109.500000 ?
C2 C3 H3B . . 109.500000 ?
H3A C3 H3B . . 109.500000 ?
C2 C3 H3C . . 109.500000 ?
H3A C3 H3C . . 109.500000 ?
H3B C3 H3C . . 109.500000 ?
C2 C4 H4A . . 109.500000 ?
C2 C4 H4B . . 109.500000 ?
H4A C4 H4B . . 109.500000 ?
C2 C4 H4C . . 109.500000 ?
H4A C4 H4C . . 109.500000 ?
H4B C4 H4C . . 109.500000 ?
C6 C5 C7 . . 111.5(2) ?
C6 C5 P1 . . 114.82(17) ?
C7 C5 P1 . . 111.04(16) ?
C6 C5 H5 . . 106.300000 ?
C7 C5 H5 . . 106.300000 ?
P1 C5 H5 . . 106.300000 ?
C5 C6 H6A . . 109.500000 ?
C5 C6 H6B . . 109.500000 ?
H6A C6 H6B . . 109.500000 ?
C5 C6 H6C . . 109.500000 ?
H6A C6 H6C . . 109.500000 ?
H6B C6 H6C . . 109.500000 ?
C5 C7 H7A . . 109.500000 ?
C5 C7 H7B . . 109.500000 ?
H7A C7 H7B . . 109.500000 ?
C5 C7 H7C . . 109.500000 ?
H7A C7 H7C . . 109.500000 ?
H7B C7 H7C . . 109.500000 ?
C13 C8 C9 . . 119.78(18) ?
C13 C8 P2 . . 121.27(15) ?
C9 C8 P2 . . 117.90(15) ?
C10A C9 C8 . . 117.7(4) ?
C10B C9 C8 . . 117.5(6) ?
C8 C9 C14A . . 126.1(4) ?
C8 C9 C14B . . 120.1(18) ?
C12A C13 C8 . . 118.5(4) ?
C12B C13 C8 . . 116.7(5) ?
C12A C13 C22 . . 115.9(4) ?
C12B C13 C22 . . 117.4(6) ?
C8 C13 C22 . . 125.4(2) ?
C25 C22 C24 . . 109.5(2) ?
C25 C22 C23 . . 106.1(2) ?
C24 C22 C23 . . 107.6(2) ?
C25 C22 C13 . . 113.7(2) ?
C24 C22 C13 . . 110.2(2) ?
C23 C22 C13 . . 109.5(2) ?
C22 C23 H23A . . 109.500000 ?
C22 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C22 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C22 C24 H24A . . 109.500000 ?
C22 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C22 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C22 C25 H25A . . 109.500000 ?
C22 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C22 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C9 C10A C11A . . 123.5(5) ?
C9 C10A H10A . . 118.300000 ?
C11A C10A H10A . . 118.300000 ?
C12A C11A C10A . . 117.4(5) ?
C12A C11A C18A . . 122.2(5) ?
C10A C11A C18A . . 120.5(5) ?
C11A C12A C13 . . 122.5(5) ?
C11A C12A H12A . . 118.700000 ?
C13 C12A H12A . . 118.700000 ?
C21A C18A C11A . . 112.8(4) ?
C21A C18A C19A . . 108.3(5) ?
C11A C18A C19A . . 108.6(4) ?
C21A C18A C20A . . 108.7(4) ?
C11A C18A C20A . . 108.9(4) ?
C19A C18A C20A . . 109.5(4) ?
C18A C19A H19A . . 109.500000 ?
C18A C19A H19B . . 109.500000 ?
H19A C19A H19B . . 109.500000 ?
C18A C19A H19C . . 109.500000 ?
H19A C19A H19C . . 109.500000 ?
H19B C19A H19C . . 109.500000 ?
C18A C20A H20A . . 109.500000 ?
C18A C20A H20B . . 109.500000 ?
H20A C20A H20B . . 109.500000 ?
C18A C20A H20C . . 109.500000 ?
H20A C20A H20C . . 109.500000 ?
H20B C20A H20C . . 109.500000 ?
C18A C21A H21A . . 109.500000 ?
C18A C21A H21B . . 109.500000 ?
H21A C21A H21B . . 109.500000 ?
C18A C21A H21C . . 109.500000 ?
H21A C21A H21C . . 109.500000 ?
H21B C21A H21C . . 109.500000 ?
C9 C10B C11B . . 122.9(8) ?
C9 C10B H10B . . 118.600000 ?
C11B C10B H10B . . 118.600000 ?
C12B C11B C10B . . 116.1(8) ?
C12B C11B C18B . . 121.3(8) ?
C10B C11B C18B . . 122.2(8) ?
C11B C12B C13 . . 123.1(8) ?
C11B C12B H12B . . 118.500000 ?
C13 C12B H12B . . 118.500000 ?
C19B C18B C21B . . 110.4(7) ?
C19B C18B C20B . . 109.1(6) ?
C21B C18B C20B . . 107.5(7) ?
C19B C18B C11B . . 109.1(7) ?
C21B C18B C11B . . 112.7(7) ?
C20B C18B C11B . . 107.8(6) ?
C18B C19B H19D . . 109.500000 ?
C18B C19B H19E . . 109.500000 ?
H19D C19B H19E . . 109.500000 ?
C18B C19B H19F . . 109.500000 ?
H19D C19B H19F . . 109.500000 ?
H19E C19B H19F . . 109.500000 ?
C18B C20B H20D . . 109.500000 ?
C18B C20B H20E . . 109.500000 ?
H20D C20B H20E . . 109.500000 ?
C18B C20B H20F . . 109.500000 ?
H20D C20B H20F . . 109.500000 ?
H20E C20B H20F . . 109.500000 ?
C18B C21B H21D . . 109.500000 ?
C18B C21B H21E . . 109.500000 ?
H21D C21B H21E . . 109.500000 ?
C18B C21B H21F . . 109.500000 ?
H21D C21B H21F . . 109.500000 ?
H21E C21B H21F . . 109.500000 ?
C15A C14A C16A . . 110.2(8) ?
C15A C14A C9 . . 112.5(7) ?
C16A C14A C9 . . 111.9(7) ?
C15A C14A C17A . . 107.9(7) ?
C16A C14A C17A . . 104.4(7) ?
C9 C14A C17A . . 109.5(7) ?
C14A C15A H15A . . 109.500000 ?
C14A C15A H15B . . 109.500000 ?
H15A C15A H15B . . 109.500000 ?
C14A C15A H15C . . 109.500000 ?
H15A C15A H15C . . 109.500000 ?
H15B C15A H15C . . 109.500000 ?
C14A C16A H16A . . 109.500000 ?
C14A C16A H16B . . 109.500000 ?
H16A C16A H16B . . 109.500000 ?
C14A C16A H16C . . 109.500000 ?
H16A C16A H16C . . 109.500000 ?
H16B C16A H16C . . 109.500000 ?
C14A C17A H17A . . 109.500000 ?
C14A C17A H17B . . 109.500000 ?
H17A C17A H17B . . 109.500000 ?
C14A C17A H17C . . 109.500000 ?
H17A C17A H17C . . 109.500000 ?
H17B C17A H17C . . 109.500000 ?
C17B C14B C16B . . 116.(3) ?
C17B C14B C9 . . 124.(4) ?
C16B C14B C9 . . 107.(4) ?
C17B C14B C15B . . 106.(4) ?
C16B C14B C15B . . 101.(3) ?
C9 C14B C15B . . 98.(2) ?
C14B C15B H15D . . 109.500000 ?
C14B C15B H15E . . 109.500000 ?
H15D C15B H15E . . 109.500000 ?
C14B C15B H15F . . 109.500000 ?
H15D C15B H15F . . 109.500000 ?
H15E C15B H15F . . 109.500000 ?
C14B C16B H16D . . 109.500000 ?
C14B C16B H16E . . 109.500000 ?
H16D C16B H16E . . 109.500000 ?
C14B C16B H16F . . 109.500000 ?
H16D C16B H16F . . 109.500000 ?
H16E C16B H16F . . 109.500000 ?
C14B C17B H17D . . 109.500000 ?
C14B C17B H17E . . 109.500000 ?
H17D C17B H17E . . 109.500000 ?
C14B C17B H17F . . 109.500000 ?
H17D C17B H17F . . 109.500000 ?
H17E C17B H17F . . 109.500000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 P2 C1 Cl1 . . . . -1.85(16) ?
C8 P2 C1 P1 . . . . 176.87(12) ?
C2 P1 C1 P2 . . . . -137.89(13) ?
C5 P1 C1 P2 . . . . 107.33(13) ?
Se1 P1 C1 P2 . . . . -15.21(14) ?
C2 P1 C1 Cl1 . . . . 40.97(14) ?
C5 P1 C1 Cl1 . . . . -73.82(13) ?
Se1 P1 C1 Cl1 . . . . 163.64(8) ?
C1 P1 C2 C3 . . . . 56.36(18) ?
C5 P1 C2 C3 . . . . 172.19(16) ?
Se1 P1 C2 C3 . . . . -65.15(17) ?
C1 P1 C2 C4 . . . . -179.55(15) ?
C5 P1 C2 C4 . . . . -63.72(18) ?
Se1 P1 C2 C4 . . . . 58.94(16) ?
C1 P1 C5 C6 . . . . 67.89(19) ?
C2 P1 C5 C6 . . . . -46.6(2) ?
Se1 P1 C5 C6 . . . . -169.96(15) ?
C1 P1 C5 C7 . . . . -59.79(19) ?
C2 P1 C5 C7 . . . . -174.23(17) ?
Se1 P1 C5 C7 . . . . 62.36(18) ?
C1 P2 C8 C13 . . . . 79.41(18) ?
C1 P2 C8 C9 . . . . -88.81(17) ?
C13 C8 C9 C10A . . . . -8.7(6) ?
P2 C8 C9 C10A . . . . 159.7(5) ?
C13 C8 C9 C10B . . . . -14.7(8) ?
P2 C8 C9 C10B . . . . 153.7(8) ?
C13 C8 C9 C14A . . . . 168.3(6) ?
P2 C8 C9 C14A . . . . -23.3(6) ?
C13 C8 C9 C14B . . . . 163.(2) ?
P2 C8 C9 C14B . . . . -29.(2) ?
C9 C8 C13 C12A . . . . 6.7(6) ?
P2 C8 C13 C12A . . . . -161.3(5) ?
C9 C8 C13 C12B . . . . 20.3(10) ?
P2 C8 C13 C12B . . . . -147.7(9) ?
C9 C8 C13 C22 . . . . -168.2(2) ?
P2 C8 C13 C22 . . . . 23.8(3) ?
C12A C13 C22 C25 . . . . -153.2(5) ?
C12B C13 C22 C25 . . . . -166.7(9) ?
C8 C13 C22 C25 . . . . 21.8(4) ?
C12A C13 C22 C24 . . . . 83.4(5) ?
C12B C13 C22 C24 . . . . 69.9(10) ?
C8 C13 C22 C24 . . . . -101.6(3) ?
C12A C13 C22 C23 . . . . -34.7(6) ?
C12B C13 C22 C23 . . . . -48.2(10) ?
C8 C13 C22 C23 . . . . 140.3(2) ?
C8 C9 C10A C11A . . . . 3.6(11) ?
C9 C10A C11A C12A . . . . 3.4(14) ?
C9 C10A C11A C18A . . . . -176.6(7) ?
C10A C11A C12A C13 . . . . -5.6(13) ?
C18A C11A C12A C13 . . . . 174.4(6) ?
C8 C13 C12A C11A . . . . 0.6(11) ?
C22 C13 C12A C11A . . . . 176.0(6) ?
C12A C11A C18A C21A . . . . -5.2(8) ?
C10A C11A C18A C21A . . . . 174.9(7) ?
C12A C11A C18A C19A . . . . -125.3(7) ?
C10A C11A C18A C19A . . . . 54.7(8) ?
C12A C11A C18A C20A . . . . 115.6(7) ?
C10A C11A C18A C20A . . . . -64.4(7) ?
C8 C9 C10B C11B . . . . -3.9(17) ?
C9 C10B C11B C12B . . . . 16.(2) ?
C9 C10B C11B C18B . . . . -171.3(11) ?
C10B C11B C12B C13 . . . . -9.(2) ?
C18B C11B C12B C13 . . . . 177.5(11) ?
C8 C13 C12B C11B . . . . -8.(2) ?
C22 C13 C12B C11B . . . . 179.8(12) ?
C12B C11B C18B C19B . . . . 63.6(14) ?
C10B C11B C18B C19B . . . . -109.0(11) ?
C12B C11B C18B C21B . . . . -173.4(12) ?
C10B C11B C18B C21B . . . . 14.0(14) ?
C12B C11B C18B C20B . . . . -54.8(14) ?
C10B C11B C18B C20B . . . . 132.6(11) ?
C8 C9 C14A C15A . . . . 79.1(6) ?
C8 C9 C14A C16A . . . . -156.2(4) ?
C8 C9 C14A C17A . . . . -40.9(10) ?
C8 C9 C14B C17B . . . . 7.(5) ?
C8 C9 C14B C16B . . . . -133.2(19) ?
C8 C9 C14B C15B . . . . 122.6(18) ?

####################################################################### 
# 
# 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_0440alb
_database_code_depnum_ccdc_archive 'CCDC 2448920'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            RS293
_chemical_formula_moiety         'C25 H43 Cl3 P2 Pd Se, C H2 Cl2'
_chemical_formula_sum            'C26 H45 Cl5 P2 Pd Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         782.17

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.6344(4)
_cell_length_b                   13.6183(7)
_cell_length_c                   25.1598(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3301.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9001
_cell_measurement_theta_min      2.2636
_cell_measurement_theta_max      28.2928
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.106
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584

_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.746

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            176367
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33

_refine_special_details          
;
;

_reflns_number_total             4100
_reflns_number_gt                3903
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0557
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_number_reflns         4100
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+4.9267P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.769
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'

_computing_data_collection       'Bruker APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'Bruker APEX5 2023.9-2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.55171(2) 0.250000 0.48526(2) 0.01385(5) Uani d T P S 1 . .
Se Se1 0.39698(3) 0.250000 0.41062(2) 0.02385(7) Uani d T P S 1 . .
Cl Cl1 0.06220(7) 0.250000 0.55307(3) 0.02823(15) Uani d T P S 1 . .
Cl Cl2 0.72737(6) 0.250000 0.42097(2) 0.02060(12) Uani d T P S 1 . .
Cl Cl3 0.70958(7) 0.250000 0.55419(3) 0.03148(16) Uani d T P S 1 . .
Cl Cl4 0.66553(9) 0.64318(7) 0.75231(3) 0.0611(2) Uani d . . . 1 . .
P P1 0.19161(7) 0.250000 0.44660(3) 0.02572(16) Uani d T P S 1 . .
P P2 0.37664(6) 0.250000 0.54159(2) 0.01544(12) Uani d T P S 1 . .
C C1 0.2152(3) 0.250000 0.51742(10) 0.0209(5) Uani d T P S 1 . .
C C2 0.0927(2) 0.1396(2) 0.42899(9) 0.0391(6) Uani d . . . 1 . .
H H2 -0.005124 0.148758 0.441347 0.047000 Uiso calc U . R 1 . .
C C3 0.0905(4) 0.1243(3) 0.36857(10) 0.0822(14) Uani d . . . 1 . .
H H3A 0.042616 0.062645 0.360294 0.123000 Uiso calc U . R 1 . .
H H3B 0.185972 0.121252 0.355191 0.123000 Uiso calc U . R 1 . .
H H3C 0.041655 0.179064 0.351641 0.123000 Uiso calc U . R 1 . .
C C4 0.1516(3) 0.0504(2) 0.45655(11) 0.0482(7) Uani d . . . 1 . .
H H4A 0.098035 -0.007834 0.446414 0.072000 Uiso calc U . R 1 . .
H H4B 0.146368 0.059531 0.495136 0.072000 Uiso calc U . R 1 . .
H H4C 0.248741 0.041575 0.445997 0.072000 Uiso calc U . R 1 . .
C C5 0.3759(2) 0.250000 0.61381(9) 0.0157(5) Uani d T P S 1 . .
C C6 0.37187(18) 0.34087(14) 0.64177(7) 0.0191(3) Uani d . . . 1 . .
C C7 0.3560(2) 0.33650(14) 0.69692(7) 0.0226(4) Uani d . . . 1 . .
H H7 0.350563 0.396591 0.715988 0.027000 Uiso calc U . R 1 . .
C C8 0.3478(3) 0.250000 0.72531(10) 0.0197(5) Uani d T P S 1 A .
C C9 0.3742(2) 0.44580(14) 0.61829(7) 0.0248(4) Uani d . . . 1 . .
C C10 0.4521(3) 0.51688(16) 0.65544(9) 0.0367(5) Uani d . . . 1 . .
H H10A 0.454726 0.582367 0.639323 0.055000 Uiso calc U . R 1 . .
H H10B 0.547100 0.493207 0.660901 0.055000 Uiso calc U . R 1 . .
H H10C 0.404045 0.520274 0.689718 0.055000 Uiso calc U . R 1 . .
C C11 0.2233(2) 0.48024(17) 0.61356(9) 0.0357(5) Uani d . . . 1 . .
H H11A 0.221072 0.547085 0.599157 0.054000 Uiso calc U . R 1 . .
H H11B 0.179703 0.479595 0.648759 0.054000 Uiso calc U . R 1 . .
H H11C 0.172477 0.436067 0.589742 0.054000 Uiso calc U . R 1 . .
C C12 0.4471(2) 0.45613(15) 0.56443(8) 0.0309(5) Uani d . . . 1 . .
H H12A 0.459492 0.525888 0.556117 0.046000 Uiso calc U . R 1 . .
H H12B 0.390523 0.425141 0.536762 0.046000 Uiso calc U . R 1 . .
H H12C 0.538046 0.423965 0.565988 0.046000 Uiso calc U . R 1 . .
C C13 0.3341(3) 0.250000 0.78610(11) 0.0357(6) Uani d T P S 1 . .
C C14 0.3162(7) 0.3396(4) 0.81059(18) 0.0477(10) Uani d . P . 0.5 A -1
H H14A 0.315426 0.330581 0.849235 0.072000 Uiso calc U P R 0.5 A -1
H H14B 0.227829 0.368456 0.799231 0.072000 Uiso calc U P R 0.5 A -1
H H14C 0.392514 0.383542 0.800730 0.072000 Uiso calc U P R 0.5 A -1
C C15 0.4661(4) 0.1939(4) 0.80929(15) 0.0357(6) Uani d . P . 0.5 A -1
H H15A 0.456392 0.186812 0.847875 0.054000 Uiso calc U P R 0.5 A -1
H H15B 0.550204 0.231678 0.801339 0.054000 Uiso calc U P R 0.5 A -1
H H15C 0.472986 0.128802 0.792925 0.054000 Uiso calc U P R 0.5 A -1
C C16 0.2157(7) 0.1719(4) 0.80105(18) 0.0477(10) Uani d . P . 0.5 A -1
H H16A 0.208931 0.166139 0.839785 0.072000 Uiso calc U P R 0.5 A -1
H H16B 0.239253 0.107847 0.785790 0.072000 Uiso calc U P R 0.5 A -1
H H16C 0.126438 0.194083 0.786689 0.072000 Uiso calc U P R 0.5 A -1
C C17 0.7527(4) 0.750000 0.77440(14) 0.0508(10) Uani d T P S 1 . .
H H17A 0.848938 0.750000 0.760579 0.061000 Uiso calc U P R 1 . .
H H17B 0.757160 0.749998 0.813709 0.061000 Uiso calc U P R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 P2 . 2.2030(6) ?
Pd1 Cl3 . 2.3067(7) ?
Pd1 Cl2 . 2.3412(6) ?
Pd1 Se1 . 2.3977(3) ?
Se1 P1 . 2.1758(7) ?
Cl1 C1 . 1.726(3) ?
Cl4 C17 . 1.769(2) ?
P1 C1 . 1.796(3) ?
P1 C2 . 1.834(3) ?
P1 C2 7_565 1.835(3) ?
P2 C1 . 1.670(3) ?
P2 C5 . 1.817(2) ?
C2 C4 . 1.510(4) ?
C2 C3 . 1.535(3) ?
C2 H2 . 1.000000 ?
C3 H3A . 0.980000 ?
C3 H3B . 0.980000 ?
C3 H3C . 0.980000 ?
C4 H4A . 0.980000 ?
C4 H4B . 0.980000 ?
C4 H4C . 0.980000 ?
C5 C6 . 1.424(2) ?
C5 C6 7_565 1.424(2) ?
C6 C7 . 1.397(2) ?
C6 C9 . 1.546(3) ?
C7 C8 . 1.380(2) ?
C7 H7 . 0.950000 ?
C8 C13 . 1.535(4) ?
C9 C11 . 1.533(3) ?
C9 C12 . 1.533(3) ?
C9 C10 . 1.541(3) ?
C10 H10A . 0.980000 ?
C10 H10B . 0.980000 ?
C10 H10C . 0.980000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?
C13 C14 . 1.378(6) ?
C13 C15 . 1.594(5) ?
C13 C16 . 1.604(6) ?
C14 H14A . 0.980000 ?
C14 H14B . 0.980000 ?
C14 H14C . 0.980000 ?
C15 H15A . 0.980000 ?
C15 H15B . 0.980000 ?
C15 H15C . 0.980000 ?
C16 H16A . 0.980000 ?
C16 H16B . 0.980000 ?
C16 H16C . 0.980000 ?
C17 H17A . 0.990000 ?
C17 H17B . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Pd1 Cl3 . . 91.21(2) ?
P2 Pd1 Cl2 . . 176.33(2) ?
Cl3 Pd1 Cl2 . . 92.45(2) ?
P2 Pd1 Se1 . . 91.596(18) ?
Cl3 Pd1 Se1 . . 177.190(19) ?
Cl2 Pd1 Se1 . . 84.738(18) ?
P1 Se1 Pd1 . . 103.86(2) ?
C1 P1 C2 . . 107.78(9) ?
C1 P1 C2 . 7_565 107.78(9) ?
C2 P1 C2 . 7_565 110.09(17) ?
C1 P1 Se1 . . 107.30(9) ?
C2 P1 Se1 . . 111.84(8) ?
C2 P1 Se1 7_565 . 111.84(8) ?
C1 P2 C5 . . 111.15(12) ?
C1 P2 Pd1 . . 118.60(9) ?
C5 P2 Pd1 . . 130.25(8) ?
P2 C1 Cl1 . . 127.33(15) ?
P2 C1 P1 . . 118.64(14) ?
Cl1 C1 P1 . . 114.03(14) ?
C4 C2 C3 . . 110.5(3) ?
C4 C2 P1 . . 110.68(15) ?
C3 C2 P1 . . 111.0(2) ?
C4 C2 H2 . . 108.200000 ?
C3 C2 H2 . . 108.200000 ?
P1 C2 H2 . . 108.200000 ?
C2 C3 H3A . . 109.500000 ?
C2 C3 H3B . . 109.500000 ?
H3A C3 H3B . . 109.500000 ?
C2 C3 H3C . . 109.500000 ?
H3A C3 H3C . . 109.500000 ?
H3B C3 H3C . . 109.500000 ?
C2 C4 H4A . . 109.500000 ?
C2 C4 H4B . . 109.500000 ?
H4A C4 H4B . . 109.500000 ?
C2 C4 H4C . . 109.500000 ?
H4A C4 H4C . . 109.500000 ?
H4B C4 H4C . . 109.500000 ?
C6 C5 C6 . 7_565 120.7(2) ?
C6 C5 P2 . . 119.61(11) ?
C6 C5 P2 7_565 . 119.61(11) ?
C7 C6 C5 . . 117.17(17) ?
C7 C6 C9 . . 114.85(16) ?
C5 C6 C9 . . 127.88(16) ?
C8 C7 C6 . . 123.83(18) ?
C8 C7 H7 . . 118.100000 ?
C6 C7 H7 . . 118.100000 ?
C7 C8 C7 7_565 . 117.2(2) ?
C7 C8 C13 7_565 . 121.37(11) ?
C7 C8 C13 . . 121.37(11) ?
C11 C9 C12 . . 109.77(17) ?
C11 C9 C10 . . 108.49(18) ?
C12 C9 C10 . . 104.79(17) ?
C11 C9 C6 . . 107.37(17) ?
C12 C9 C6 . . 115.41(16) ?
C10 C9 C6 . . 110.86(16) ?
C9 C10 H10A . . 109.500000 ?
C9 C10 H10B . . 109.500000 ?
H10A C10 H10B . . 109.500000 ?
C9 C10 H10C . . 109.500000 ?
H10A C10 H10C . . 109.500000 ?
H10B C10 H10C . . 109.500000 ?
C9 C11 H11A . . 109.500000 ?
C9 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
C9 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
C9 C12 H12A . . 109.500000 ?
C9 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
C9 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?
C14 C13 C8 . . 117.1(2) ?
C14 C13 C15 . . 111.1(4) ?
C8 C13 C15 . . 107.2(2) ?
C14 C13 C16 . . 113.1(4) ?
C8 C13 C16 . . 107.1(2) ?
C15 C13 C16 . . 99.5(3) ?
C13 C14 H14A . . 109.500000 ?
C13 C14 H14B . . 109.500000 ?
H14A C14 H14B . . 109.500000 ?
C13 C14 H14C . . 109.500000 ?
H14A C14 H14C . . 109.500000 ?
H14B C14 H14C . . 109.500000 ?
C13 C15 H15A . . 109.500000 ?
C13 C15 H15B . . 109.500000 ?
H15A C15 H15B . . 109.500000 ?
C13 C15 H15C . . 109.500000 ?
H15A C15 H15C . . 109.500000 ?
H15B C15 H15C . . 109.500000 ?
C13 C16 H16A . . 109.500000 ?
C13 C16 H16B . . 109.500000 ?
H16A C16 H16B . . 109.500000 ?
C13 C16 H16C . . 109.500000 ?
H16A C16 H16C . . 109.500000 ?
H16B C16 H16C . . 109.500000 ?
Cl4 C17 Cl4 . 7_575 110.6(2) ?
Cl4 C17 H17A . . 109.500000 ?
Cl4 C17 H17A 7_575 . 109.500000 ?
Cl4 C17 H17B . . 109.500000 ?
Cl4 C17 H17B 7_575 . 109.500000 ?
H17A C17 H17B . . 108.100000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 P2 C1 Cl1 . . . . 0.0000(10) ?
Pd1 P2 C1 Cl1 . . . . 180.000000 ?
C5 P2 C1 P1 . . . . 180.000000 ?
Pd1 P2 C1 P1 . . . . 0.0000(10) ?
C2 P1 C1 P2 . . . . 120.60(9) ?
C2 P1 C1 P2 7_565 . . . -120.60(9) ?
Se1 P1 C1 P2 . . . . 0.000000 ?
C2 P1 C1 Cl1 . . . . -59.40(9) ?
C2 P1 C1 Cl1 7_565 . . . 59.40(9) ?
Se1 P1 C1 Cl1 . . . . 180.000000 ?
C1 P1 C2 C4 . . . . -46.69(19) ?
C2 P1 C2 C4 7_565 . . . -163.99(12) ?
Se1 P1 C2 C4 . . . . 71.02(17) ?
C1 P1 C2 C3 . . . . -169.8(2) ?
C2 P1 C2 C3 7_565 . . . 72.9(3) ?
Se1 P1 C2 C3 . . . . -52.1(2) ?
C1 P2 C5 C6 . . . . -88.30(18) ?
Pd1 P2 C5 C6 . . . . 91.70(18) ?
C1 P2 C5 C6 . . . 7_565 88.30(18) ?
Pd1 P2 C5 C6 . . . 7_565 -91.70(18) ?
C6 C5 C6 C7 7_565 . . . -3.5(3) ?
P2 C5 C6 C7 . . . . 173.10(15) ?
C6 C5 C6 C9 7_565 . . . -179.51(14) ?
P2 C5 C6 C9 . . . . -2.9(3) ?
C5 C6 C7 C8 . . . . 1.7(3) ?
C9 C6 C7 C8 . . . . 178.3(2) ?
C6 C7 C8 C7 . . . 7_565 0.0(4) ?
C6 C7 C8 C13 . . . . 178.4(2) ?
C7 C6 C9 C11 . . . . -80.8(2) ?
C5 C6 C9 C11 . . . . 95.4(2) ?
C7 C6 C9 C12 . . . . 156.49(18) ?
C5 C6 C9 C12 . . . . -27.4(3) ?
C7 C6 C9 C10 . . . . 37.6(2) ?
C5 C6 C9 C10 . . . . -146.3(2) ?
C7 C8 C13 C14 7_565 . . . -175.3(4) ?
C7 C8 C13 C14 . . . . 6.4(5) ?
C7 C8 C13 C15 7_565 . . . 59.1(3) ?
C7 C8 C13 C15 . . . . -119.3(3) ?
C7 C8 C13 C16 7_565 . . . -46.9(4) ?
C7 C8 C13 C16 . . . . 134.8(3) ?

