# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mps32m
_audit_block_doi                 10.5517/cc14q8sx
_database_code_depnum_ccdc_archive 'CCDC 1064099'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 Cl N2 Pd Se, C H Cl3'
_chemical_formula_sum            'C25 H22 Cl4 N2 Pd Se'
_chemical_formula_weight         677.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   12.113(3)
_cell_length_b                   10.113(3)
_cell_length_c                   21.744(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.038(5)
_cell_angle_gamma                90.00
_cell_volume                     2572.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3496
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      21.78

_exptl_crystal_description       cube
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      1.750
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336.0
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_T_max  0.057
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23996
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4527
_reflns_number_gt                3258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0669P)²+5.5079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4527
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.59625(4) 0.97178(5) 0.30192(2) 0.04012(19) Uani 1 1 d . . .
Se1 Se 0.78774(6) 0.90328(7) 0.31525(4) 0.0464(2) Uani 1 1 d . . .
Cl1 Cl 0.65281(18) 1.0812(2) 0.40090(9) 0.0641(6) Uani 1 1 d . . .
N2 N 0.4273(5) 1.0328(5) 0.2771(3) 0.0418(13) Uani 1 1 d . . .
N1 N 0.5834(5) 0.7937(6) 0.1863(3) 0.0447(14) Uani 1 1 d . . .
C8 C 0.3674(6) 0.9749(7) 0.2269(3) 0.0451(16) Uani 1 1 d . . .
H8 H 0.2892 0.9898 0.2122 0.054 Uiso 1 1 calc R . .
C10 C 0.5394(6) 0.8761(6) 0.2226(3) 0.0431(16) Uani 1 1 d . . .
C19 C 0.8094(6) 0.7391(7) 0.3606(3) 0.0460(17) Uani 1 1 d . . .
C16 C 0.4979(6) 0.7487(7) 0.1356(3) 0.0459(17) Uani 1 1 d . . .
C6 C 0.4045(5) 1.2719(7) 0.2904(3) 0.0401(15) Uani 1 1 d . . .
C12 C 0.2976(7) 0.7745(8) 0.0937(4) 0.057(2) Uani 1 1 d . . .
H12 H 0.2279 0.8119 0.0947 0.069 Uiso 1 1 calc R . .
C15 C 0.5046(7) 0.6629(8) 0.0876(4) 0.060(2) Uani 1 1 d . . .
H15 H 0.5740 0.6262 0.0856 0.072 Uiso 1 1 calc R . .
C17 C 0.7011(6) 0.7424(8) 0.2026(4) 0.0536(19) Uani 1 1 d . . .
H17A H 0.7172 0.7073 0.1643 0.064 Uiso 1 1 calc R . .
H17B H 0.7066 0.6699 0.2324 0.064 Uiso 1 1 calc R . .
C7 C 0.3781(6) 1.1342(6) 0.3087(3) 0.0441(17) Uani 1 1 d . . .
H7A H 0.4072 1.1238 0.3544 0.053 Uiso 1 1 calc R . .
H7B H 0.2959 1.1225 0.2982 0.053 Uiso 1 1 calc R . .
C1 C 0.4500(6) 1.3643(8) 0.3364(4) 0.0508(18) Uani 1 1 d . . .
H1 H 0.4693 1.3402 0.3791 0.061 Uiso 1 1 calc R . .
C20 C 0.9149(7) 0.6806(8) 0.3718(4) 0.066(2) Uani 1 1 d . . .
H20 H 0.9719 0.7179 0.3558 0.079 Uiso 1 1 calc R . .
C11 C 0.3943(6) 0.8064(7) 0.1397(3) 0.0450(17) Uani 1 1 d . . .
C3 C 0.4427(7) 1.5306(8) 0.2570(4) 0.060(2) Uani 1 1 d . . .
H3 H 0.4541 1.6173 0.2457 0.073 Uiso 1 1 calc R . .
C9 C 0.4246(6) 0.8882(7) 0.1950(3) 0.0434(17) Uani 1 1 d . . .
C22 C 0.8526(9) 0.5128(9) 0.4304(4) 0.071(2) Uani 1 1 d . . .
H22 H 0.8673 0.4355 0.4543 0.085 Uiso 1 1 calc R . .
C5 C 0.3807(6) 1.3115(8) 0.2285(3) 0.0521(19) Uani 1 1 d . . .
H5 H 0.3497 1.2507 0.1965 0.063 Uiso 1 1 calc R . .
C4 C 0.4010(7) 1.4375(9) 0.2118(4) 0.060(2) Uani 1 1 d . . .
H4 H 0.3861 1.4601 0.1690 0.072 Uiso 1 1 calc R . .
C24 C 0.7263(7) 0.6841(8) 0.3842(4) 0.061(2) Uani 1 1 d . . .
H24 H 0.6545 0.7231 0.3764 0.074 Uiso 1 1 calc R . .
C18 C 0.7901(6) 0.8429(8) 0.2311(4) 0.055(2) Uani 1 1 d . . .
H18A H 0.7803 0.9187 0.2029 0.066 Uiso 1 1 calc R . .
H18B H 0.8648 0.8054 0.2333 0.066 Uiso 1 1 calc R . .
C14 C 0.4048(8) 0.6336(8) 0.0425(4) 0.070(2) Uani 1 1 d . . .
H14 H 0.4069 0.5764 0.0093 0.084 Uiso 1 1 calc R . .
C2 C 0.4673(7) 1.4927(8) 0.3194(5) 0.067(2) Uani 1 1 d . . .
H2 H 0.4963 1.5546 0.3511 0.081 Uiso 1 1 calc R . .
C13 C 0.3026(8) 0.6869(9) 0.0456(4) 0.071(2) Uani 1 1 d . . .
H13 H 0.2360 0.6640 0.0152 0.085 Uiso 1 1 calc R . .
C21 C 0.9353(8) 0.5665(9) 0.4067(4) 0.072(3) Uani 1 1 d . . .
H21 H 1.0063 0.5257 0.4143 0.086 Uiso 1 1 calc R . .
C23 C 0.7498(9) 0.5702(10) 0.4195(4) 0.079(3) Uani 1 1 d . . .
H23 H 0.6936 0.5326 0.4361 0.095 Uiso 1 1 calc R . .
Cl3 Cl 0.3921(4) 0.8521(4) 0.3994(2) 0.1785(19) Uani 1 1 d . . .
Cl2 Cl 0.4812(6) 0.6613(8) 0.4856(2) 0.275(4) Uani 1 1 d . . .
C25 C 0.3716(8) 0.7669(11) 0.4626(4) 0.086(3) Uani 1 1 d . . .
H25 H 0.3688 0.8274 0.4973 0.104 Uiso 1 1 calc R . .
Cl4 Cl 0.2544(6) 0.6786(9) 0.4421(2) 0.317(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C10 1.942(7) . ?
Pd1 N2 2.070(5) . ?
Pd1 Cl1 2.358(2) . ?
Pd1 Se1 2.3654(10) . ?
Se1 C19 1.914(7) . ?
Se1 C18 1.937(7) . ?
N2 C8 1.285(9) . ?
N2 C7 1.446(8) . ?
N1 C10 1.348(8) . ?
N1 C16 1.379(9) . ?
N1 C17 1.472(8) . ?
C8 C9 1.407(9) . ?
C8 H8 0.9300 . ?
C10 C9 1.370(9) . ?
C19 C24 1.361(10) . ?
C19 C20 1.372(10) . ?
C16 C15 1.377(10) . ?
C16 C11 1.408(10) . ?
C6 C5 1.363(9) . ?
C6 C1 1.375(10) . ?
C6 C7 1.506(9) . ?
C12 C11 1.368(10) . ?
C12 C13 1.384(11) . ?
C12 H12 0.9300 . ?
C15 C14 1.377(11) . ?
C15 H15 0.9300 . ?
C17 C18 1.494(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 C2 1.380(11) . ?
C1 H1 0.9300 . ?
C20 C21 1.368(11) . ?
C20 H20 0.9300 . ?
C11 C9 1.427(10) . ?
C3 C4 1.359(11) . ?
C3 C2 1.368(12) . ?
C3 H3 0.9300 . ?
C22 C23 1.339(12) . ?
C22 C21 1.352(13) . ?
C22 H22 0.9300 . ?
C5 C4 1.365(11) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C24 C23 1.372(11) . ?
C24 H24 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C14 C13 1.368(12) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
Cl3 C25 1.694(10) . ?
Cl2 C25 1.677(11) . ?
C25 Cl4 1.637(11) . ?
C25 H25 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
C10 Pd1 N2 79.5(3) . . ?
C10 Pd1 Cl1 175.4(2) . . ?
N2 Pd1 Cl1 97.56(16) . . ?
C10 Pd1 Se1 94.2(2) . . ?
N2 Pd1 Se1 172.18(15) . . ?
Cl1 Pd1 Se1 88.97(6) . . ?
C19 Se1 C18 100.4(3) . . ?
C19 Se1 Pd1 108.4(2) . . ?
C18 Se1 Pd1 103.4(2) . . ?
C8 N2 C7 121.0(6) . . ?
C8 N2 Pd1 112.8(4) . . ?
C7 N2 Pd1 126.1(5) . . ?
C10 N1 C16 110.0(6) . . ?
C10 N1 C17 125.6(6) . . ?
C16 N1 C17 123.8(6) . . ?
N2 C8 C9 117.4(6) . . ?
N2 C8 H8 121.3 . . ?
C9 C8 H8 121.3 . . ?
N1 C10 C9 108.1(6) . . ?
N1 C10 Pd1 136.4(5) . . ?
C9 C10 Pd1 115.5(5) . . ?
C24 C19 C20 120.2(7) . . ?
C24 C19 Se1 122.2(6) . . ?
C20 C19 Se1 117.5(6) . . ?
C15 C16 N1 129.4(7) . . ?
C15 C16 C11 122.6(7) . . ?
N1 C16 C11 108.0(6) . . ?
C5 C6 C1 117.5(7) . . ?
C5 C6 C7 121.9(7) . . ?
C1 C6 C7 120.6(6) . . ?
C11 C12 C13 120.4(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C16 C15 C14 117.5(8) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
N1 C17 C18 114.2(6) . . ?
N1 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N1 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N2 C7 C6 112.9(5) . . ?
N2 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C6 C1 C2 120.4(7) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C21 C20 C19 119.2(8) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C12 C11 C16 117.7(7) . . ?
C12 C11 C9 137.6(7) . . ?
C16 C11 C9 104.8(6) . . ?
C4 C3 C2 117.8(8) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C10 C9 C8 114.5(7) . . ?
C10 C9 C11 109.1(6) . . ?
C8 C9 C11 136.5(7) . . ?
C23 C22 C21 120.3(8) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C6 C5 C4 122.0(7) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C4 C5 121.0(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C19 C24 C23 119.2(8) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C17 C18 Se1 114.8(5) . . ?
C17 C18 H18A 108.6 . . ?
Se1 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
Se1 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C13 C14 C15 121.2(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C3 C2 C1 121.3(8) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C22 C21 C20 120.4(8) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C23 C24 120.7(9) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
Cl4 C25 Cl2 107.3(8) . . ?
Cl4 C25 Cl3 110.8(6) . . ?
Cl2 C25 Cl3 107.2(6) . . ?
Cl4 C25 H25 110.5 . . ?
Cl2 C25 H25 110.5 . . ?
Cl3 C25 H25 110.5 . . ?

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 Pd1 Se1 C19 -88.3(3) . . . . ?
Cl1 Pd1 Se1 C19 88.4(2) . . . . ?
C10 Pd1 Se1 C18 17.6(3) . . . . ?
Cl1 Pd1 Se1 C18 -165.7(3) . . . . ?
C10 Pd1 N2 C8 4.4(5) . . . . ?
Cl1 Pd1 N2 C8 -172.0(5) . . . . ?
C10 Pd1 N2 C7 -172.3(5) . . . . ?
Cl1 Pd1 N2 C7 11.2(5) . . . . ?
C7 N2 C8 C9 173.2(6) . . . . ?
Pd1 N2 C8 C9 -3.8(8) . . . . ?
C16 N1 C10 C9 -1.3(8) . . . . ?
C17 N1 C10 C9 -172.8(6) . . . . ?
C16 N1 C10 Pd1 176.1(6) . . . . ?
C17 N1 C10 Pd1 4.6(11) . . . . ?
N2 Pd1 C10 N1 178.4(8) . . . . ?
Se1 Pd1 C10 N1 3.1(7) . . . . ?
N2 Pd1 C10 C9 -4.3(5) . . . . ?
Se1 Pd1 C10 C9 -179.6(5) . . . . ?
C18 Se1 C19 C24 -112.9(7) . . . . ?
Pd1 Se1 C19 C24 -4.9(7) . . . . ?
C18 Se1 C19 C20 70.3(7) . . . . ?
Pd1 Se1 C19 C20 178.3(6) . . . . ?
C10 N1 C16 C15 -179.6(7) . . . . ?
C17 N1 C16 C15 -7.9(12) . . . . ?
C10 N1 C16 C11 0.5(8) . . . . ?
C17 N1 C16 C11 172.1(6) . . . . ?
N1 C16 C15 C14 179.6(7) . . . . ?
C11 C16 C15 C14 -0.4(12) . . . . ?
C10 N1 C17 C18 -42.1(9) . . . . ?
C16 N1 C17 C18 147.5(7) . . . . ?
C8 N2 C7 C6 -97.9(7) . . . . ?
Pd1 N2 C7 C6 78.6(7) . . . . ?
C5 C6 C7 N2 54.0(9) . . . . ?
C1 C6 C7 N2 -128.4(7) . . . . ?
C5 C6 C1 C2 1.8(10) . . . . ?
C7 C6 C1 C2 -175.9(7) . . . . ?
C24 C19 C20 C21 0.0(13) . . . . ?
Se1 C19 C20 C21 176.9(7) . . . . ?
C13 C12 C11 C16 0.9(11) . . . . ?
C13 C12 C11 C9 -179.7(8) . . . . ?
C15 C16 C11 C12 0.1(11) . . . . ?
N1 C16 C11 C12 -179.9(6) . . . . ?
C15 C16 C11 C9 -179.4(7) . . . . ?
N1 C16 C11 C9 0.6(7) . . . . ?
N1 C10 C9 C8 -178.3(6) . . . . ?
Pd1 C10 C9 C8 3.7(8) . . . . ?
N1 C10 C9 C11 1.7(8) . . . . ?
Pd1 C10 C9 C11 -176.3(4) . . . . ?
N2 C8 C9 C10 0.3(9) . . . . ?
N2 C8 C9 C11 -179.7(7) . . . . ?
C12 C11 C9 C10 179.2(8) . . . . ?
C16 C11 C9 C10 -1.4(8) . . . . ?
C12 C11 C9 C8 -0.9(15) . . . . ?
C16 C11 C9 C8 178.6(8) . . . . ?
C1 C6 C5 C4 0.1(10) . . . . ?
C7 C6 C5 C4 177.8(7) . . . . ?
C2 C3 C4 C5 2.3(12) . . . . ?
C6 C5 C4 C3 -2.2(12) . . . . ?
C20 C19 C24 C23 0.5(13) . . . . ?
Se1 C19 C24 C23 -176.2(7) . . . . ?
N1 C17 C18 Se1 68.2(7) . . . . ?
C19 Se1 C18 C17 58.7(6) . . . . ?
Pd1 Se1 C18 C17 -53.3(6) . . . . ?
C16 C15 C14 C13 -0.4(13) . . . . ?
C4 C3 C2 C1 -0.3(12) . . . . ?
C6 C1 C2 C3 -1.7(12) . . . . ?
C15 C14 C13 C12 1.5(14) . . . . ?
C11 C12 C13 C14 -1.7(13) . . . . ?
C23 C22 C21 C20 0.4(15) . . . . ?
C19 C20 C21 C22 -0.5(14) . . . . ?
C21 C22 C23 C24 0.2(15) . . . . ?
C19 C24 C23 C22 -0.6(14) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_pd844m
_audit_block_doi                 10.5517/cc14q8ty
_database_code_depnum_ccdc_archive 'CCDC 1064100'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H10 Cl N O'
_chemical_formula_sum            'C11 H10 Cl N O'
_chemical_formula_weight         207.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  -P2yn

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

_cell_length_a                   9.037(2)
_cell_length_b                   9.870(3)
_cell_length_c                   11.840(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.558(4)
_cell_angle_gamma                90.00
_cell_volume                     982.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2705
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.990

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      1.404
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432.0
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9105
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1726
_reflns_number_gt                1588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0357P)²+0.7824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1722
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.69966(9) 0.54384(8) 1.09545(8) 0.0596(3) Uani 1 1 d . . .
N1 N 0.8405(2) 0.8218(2) 1.03696(18) 0.0363(5) Uani 1 1 d . . .
C4 C 1.0349(3) 0.8077(2) 0.9620(2) 0.0341(5) Uani 1 1 d . . .
C9 C 0.6440(3) 0.9596(3) 0.8702(2) 0.0434(6) Uani 1 1 d . . .
H9 H 0.5647 0.9601 0.9027 0.052 Uiso 1 1 calc R . .
C6 C 0.8823(3) 0.9538(2) 0.7689(2) 0.0400(6) Uani 1 1 d . . .
H6 H 0.9594 0.9517 0.7342 0.048 Uiso 1 1 calc R . .
C5 C 0.9062(3) 0.8853(2) 0.8776(2) 0.0328(5) Uani 1 1 d . . .
C11 C 1.1888(3) 0.7761(3) 0.9594(2) 0.0435(6) Uani 1 1 d . . .
H11 H 1.2569 0.7255 1.0238 0.052 Uiso 1 1 calc R . .
C3 C 0.9883(3) 0.7729(2) 1.0564(2) 0.0365(6) Uani 1 1 d . . .
H3 H 1.0494 0.7229 1.1241 0.044 Uiso 1 1 calc R . .
O1 O 1.2383(2) 0.8091(2) 0.88111(19) 0.0598(6) Uani 1 1 d . . .
C8 C 0.6251(3) 1.0268(3) 0.7637(3) 0.0476(7) Uani 1 1 d . . .
H8 H 0.5317 1.0748 0.7242 0.057 Uiso 1 1 calc R . .
C10 C 0.7865(3) 0.8913(2) 0.9269(2) 0.0336(5) Uani 1 1 d . . .
C7 C 0.7429(3) 1.0243(3) 0.7140(2) 0.0464(7) Uani 1 1 d . . .
H7 H 0.7270 1.0712 0.6424 0.056 Uiso 1 1 calc R . .
C2 C 0.7583(3) 0.8140(3) 1.1222(2) 0.0465(7) Uani 1 1 d . . .
H2A H 0.7156 0.9027 1.1284 0.056 Uiso 1 1 calc R . .
H2B H 0.8347 0.7904 1.2018 0.056 Uiso 1 1 calc R . .
C1 C 0.6253(3) 0.7126(3) 1.0866(3) 0.0497(7) Uani 1 1 d . . .
H1A H 0.5530 0.7308 1.0044 0.060 Uiso 1 1 calc R . .
H1B H 0.5663 0.7215 1.1401 0.060 Uiso 1 1 calc R . .


_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
Cl1 C1 1.784(3) . ?
N1 C3 1.358(3) . ?
N1 C10 1.392(3) . ?
N1 C2 1.459(3) . ?
C4 C3 1.374(3) . ?
C4 C11 1.437(3) . ?
C4 C5 1.443(3) . ?
C9 C8 1.378(4) . ?
C9 C10 1.389(3) . ?
C6 C7 1.375(4) . ?
C6 C5 1.399(3) . ?
C5 C10 1.407(3) . ?
C11 O1 1.212(3) . ?
C8 C7 1.393(4) . ?
C2 C1 1.501(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C10 108.59(19) . . ?
C3 N1 C2 125.7(2) . . ?
C10 N1 C2 125.5(2) . . ?
C3 C4 C11 123.5(2) . . ?
C3 C4 C5 106.6(2) . . ?
C11 C4 C5 129.8(2) . . ?
C8 C9 C10 117.2(2) . . ?
C7 C6 C5 118.9(2) . . ?
C6 C5 C10 118.6(2) . . ?
C6 C5 C4 135.0(2) . . ?
C10 C5 C4 106.4(2) . . ?
O1 C11 C4 126.2(3) . . ?
N1 C3 C4 110.4(2) . . ?
C9 C8 C7 121.4(2) . . ?
C9 C10 N1 129.5(2) . . ?
C9 C10 C5 122.5(2) . . ?
N1 C10 C5 108.0(2) . . ?
C6 C7 C8 121.3(2) . . ?
N1 C2 C1 113.6(2) . . ?
C2 C1 Cl1 111.15(19) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.226
_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_renu123m
_audit_block_doi                 10.5517/cc14q8vz
_database_code_depnum_ccdc_archive 'CCDC 1064101'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H15 N O S'
_chemical_formula_sum            'C17 H15 N O S'
_chemical_formula_weight         281.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.671(4)
_cell_length_b                   19.626(8)
_cell_length_c                   8.562(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.042(8)
_cell_angle_gamma                90.00
_cell_volume                     1407.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592.0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13331
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2479
_reflns_number_gt                1530
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0484P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2479
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.30970(10) 0.41238(4) 0.61057(10) 0.0528(3) Uani 1 1 d . . .
N1 N 0.3624(3) 0.26213(12) 0.4452(3) 0.0369(6) Uani 1 1 d . . .
C1 C 0.2121(3) 0.46852(15) 0.4542(4) 0.0428(8) Uani 1 1 d . . .
C7 C 0.1935(3) 0.33581(15) 0.5693(4) 0.0458(8) Uani 1 1 d . . .
H7A H 0.2248 0.3061 0.6627 0.055 Uiso 1 1 calc R . .
H7B H 0.0820 0.3474 0.5550 0.055 Uiso 1 1 calc R . .
C13 C 0.2920(3) 0.14871(15) 0.5442(3) 0.0432(8) Uani 1 1 d . . .
H13 H 0.1847 0.1584 0.5329 0.052 Uiso 1 1 calc R . .
C11 C 0.5559(3) 0.18275(15) 0.5198(3) 0.0388(8) Uani 1 1 d . . .
C2 C 0.2926(4) 0.52843(17) 0.4403(4) 0.0543(9) Uani 1 1 d . . .
H2 H 0.3910 0.5371 0.5124 0.065 Uiso 1 1 calc R . .
C5 C 0.0017(4) 0.50488(18) 0.2296(4) 0.0582(10) Uani 1 1 d . . .
H5 H -0.0979 0.4971 0.1587 0.070 Uiso 1 1 calc R . .
C12 C 0.3951(3) 0.19624(15) 0.5057(3) 0.0345(7) Uani 1 1 d . . .
C10 C 0.6217(3) 0.24268(16) 0.4653(4) 0.0450(8) Uani 1 1 d . . .
C8 C 0.2102(3) 0.29685(15) 0.4206(4) 0.0435(8) Uani 1 1 d . . .
H8A H 0.1249 0.2635 0.3911 0.052 Uiso 1 1 calc R . .
H8B H 0.1978 0.3284 0.3311 0.052 Uiso 1 1 calc R . .
C16 C 0.6178(4) 0.11909(17) 0.5777(4) 0.0526(9) Uani 1 1 d . . .
H16 H 0.7249 0.1089 0.5897 0.063 Uiso 1 1 calc R . .
C9 C 0.4986(3) 0.28871(15) 0.4220(4) 0.0428(8) Uani 1 1 d . . .
H9 H 0.5078 0.3322 0.3821 0.051 Uiso 1 1 calc R . .
C6 C 0.0649(3) 0.45805(17) 0.3470(4) 0.0510(9) Uani 1 1 d . . .
H6 H 0.0080 0.4186 0.3547 0.061 Uiso 1 1 calc R . .
C14 C 0.3573(4) 0.08672(16) 0.5998(4) 0.0539(9) Uani 1 1 d . . .
H14 H 0.2921 0.0536 0.6271 0.065 Uiso 1 1 calc R . .
C3 C 0.2288(4) 0.57497(17) 0.3215(4) 0.0618(10) Uani 1 1 d . . .
H3 H 0.2848 0.6147 0.3132 0.074 Uiso 1 1 calc R . .
C15 C 0.5167(5) 0.07198(16) 0.6166(4) 0.0558(9) Uani 1 1 d . . .
H15 H 0.5561 0.0294 0.6548 0.067 Uiso 1 1 calc R . .
C17 C 0.7811(4) 0.25515(18) 0.4553(5) 0.0671(11) Uani 1 1 d . . .
H17 H 0.8007 0.2965 0.4111 0.081 Uiso 1 1 calc R . .
C4 C 0.0842(4) 0.56357(18) 0.2157(4) 0.0604(10) Uani 1 1 d . . .
H4 H 0.0416 0.5951 0.1348 0.072 Uiso 1 1 calc R . .
O1 O 0.8935(3) 0.21649(14) 0.4993(4) 0.0924(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.770(3) . ?
S1 C7 1.792(3) . ?
N1 C9 1.352(3) . ?
N1 C12 1.395(3) . ?
N1 C8 1.451(3) . ?
C1 C6 1.381(4) . ?
C1 C2 1.388(4) . ?
C7 C8 1.524(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 C14 1.374(4) . ?
C13 C12 1.389(4) . ?
C13 H13 0.9300 . ?
C11 C12 1.393(4) . ?
C11 C16 1.399(4) . ?
C11 C10 1.437(4) . ?
C2 C3 1.372(4) . ?
C2 H2 0.9300 . ?
C5 C6 1.367(4) . ?
C5 C4 1.378(4) . ?
C5 H5 0.9300 . ?
C10 C9 1.374(4) . ?
C10 C17 1.428(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C16 C15 1.373(4) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C3 C4 1.361(4) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C17 O1 1.215(4) . ?
C17 H17 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C7 103.82(15) . . ?
C9 N1 C12 108.1(2) . . ?
C9 N1 C8 126.4(2) . . ?
C12 N1 C8 125.4(2) . . ?
C6 C1 C2 117.9(3) . . ?
C6 C1 S1 126.0(3) . . ?
C2 C1 S1 116.1(2) . . ?
C8 C7 S1 114.5(2) . . ?
C8 C7 H7A 108.6 . . ?
S1 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
S1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C14 C13 C12 116.4(3) . . ?
C14 C13 H13 121.8 . . ?
C12 C13 H13 121.8 . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 C10 106.8(3) . . ?
C16 C11 C10 134.3(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C13 C12 C11 122.9(3) . . ?
C13 C12 N1 129.0(3) . . ?
C11 C12 N1 108.1(2) . . ?
C9 C10 C17 124.5(3) . . ?
C9 C10 C11 106.3(3) . . ?
C17 C10 C11 129.2(3) . . ?
N1 C8 C7 113.2(2) . . ?
N1 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C15 C16 C11 118.5(3) . . ?
C15 C16 H16 120.8 . . ?
C11 C16 H16 120.8 . . ?
N1 C9 C10 110.7(3) . . ?
N1 C9 H9 124.6 . . ?
C10 C9 H9 124.6 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O1 C17 C10 125.8(3) . . ?
O1 C17 H17 117.1 . . ?
C10 C17 H17 117.1 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 S1 C1 C6 10.7(3) . . . . ?
C7 S1 C1 C2 -169.5(2) . . . . ?
C1 S1 C7 C8 70.9(2) . . . . ?
C6 C1 C2 C3 -1.3(5) . . . . ?
S1 C1 C2 C3 179.0(2) . . . . ?
C14 C13 C12 C11 0.8(4) . . . . ?
C14 C13 C12 N1 179.0(3) . . . . ?
C16 C11 C12 C13 -1.1(4) . . . . ?
C10 C11 C12 C13 178.4(3) . . . . ?
C16 C11 C12 N1 -179.7(3) . . . . ?
C10 C11 C12 N1 -0.1(3) . . . . ?
C9 N1 C12 C13 -178.3(3) . . . . ?
C8 N1 C12 C13 4.8(5) . . . . ?
C9 N1 C12 C11 0.1(3) . . . . ?
C8 N1 C12 C11 -176.7(2) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C16 C11 C10 C9 179.5(3) . . . . ?
C12 C11 C10 C17 -179.9(3) . . . . ?
C16 C11 C10 C17 -0.5(6) . . . . ?
C9 N1 C8 C7 -87.7(3) . . . . ?
C12 N1 C8 C7 88.5(3) . . . . ?
S1 C7 C8 N1 73.2(3) . . . . ?
C12 C11 C16 C15 0.8(4) . . . . ?
C10 C11 C16 C15 -178.6(3) . . . . ?
C12 N1 C9 C10 -0.1(3) . . . . ?
C8 N1 C9 C10 176.7(3) . . . . ?
C17 C10 C9 N1 180.0(3) . . . . ?
C11 C10 C9 N1 0.0(3) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
S1 C1 C6 C5 -179.4(2) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C11 C16 C15 C14 -0.2(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C9 C10 C17 O1 176.6(3) . . . . ?
C11 C10 C17 O1 -3.4(6) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C6 C5 C4 C3 -0.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_complex1
_audit_block_doi                 10.5517/cc1khdp4
_database_code_depnum_ccdc_archive 'CCDC 1444776'
_audit_update_record             
;
2015-12-30 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 Cl N2 Pd S, C H Cl3'
_chemical_formula_sum            'C25 H22 Cl4 N2 Pd S'
_chemical_formula_weight         630.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   12.196(3)
_cell_length_b                   10.072(2)
_cell_length_c                   21.811(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.121(6)
_cell_angle_gamma                90.00
_cell_volume                     2586.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    914
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      18.53

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      1.620
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10838
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4546
_reflns_number_gt                2907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0773P)²+3.7807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4546
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.59718(5) 0.97164(6) 0.80100(3) 0.0368(2) Uani 1 1 d . . .
S1 S 0.77945(17) 0.9017(2) 0.81229(11) 0.0427(5) Uani 1 1 d . . .
Cl1 Cl 0.6540(2) 1.0790(3) 0.90129(11) 0.0587(7) Uani 1 1 d . . .
N2 N 0.4282(6) 1.0327(7) 0.7762(4) 0.0433(17) Uani 1 1 d . . .
Cl4 Cl 0.3882(5) 0.8519(5) 0.8994(3) 0.184(2) Uani 1 1 d . . .
C8 C 0.3665(7) 0.9763(9) 0.7261(4) 0.044(2) Uani 1 1 d . . .
H8 H 0.2888 0.9919 0.7120 0.053 Uiso 1 1 calc R . .
N1 N 0.5850(5) 0.7931(6) 0.6857(3) 0.0392(16) Uani 1 1 d . . .
C10 C 0.5389(6) 0.8747(7) 0.7214(4) 0.0348(18) Uani 1 1 d . . .
C6 C 0.4053(6) 1.2740(8) 0.7910(4) 0.0341(19) Uani 1 1 d . . .
C16 C 0.4984(7) 0.7466(8) 0.6344(4) 0.041(2) Uani 1 1 d . . .
C19 C 0.8056(7) 0.7516(8) 0.8562(4) 0.041(2) Uani 1 1 d . . .
C7 C 0.3804(7) 1.1364(8) 0.8102(4) 0.040(2) Uani 1 1 d . . .
H7A H 0.4122 1.1259 0.8556 0.048 Uiso 1 1 calc R . .
H7B H 0.2989 1.1246 0.8012 0.048 Uiso 1 1 calc R . .
C1 C 0.4494(7) 1.3679(9) 0.8372(4) 0.048(2) Uani 1 1 d . . .
H1 H 0.4685 1.3432 0.8797 0.057 Uiso 1 1 calc R . .
Cl3 Cl 0.2578(7) 0.6716(10) 0.9437(3) 0.330(6) Uani 1 1 d . . .
C17 C 0.7023(7) 0.7461(9) 0.7020(4) 0.047(2) Uani 1 1 d . . .
H17A H 0.7205 0.7159 0.6636 0.056 Uiso 1 1 calc R . .
H17B H 0.7089 0.6706 0.7303 0.056 Uiso 1 1 calc R . .
C12 C 0.2972(8) 0.7707(9) 0.5916(5) 0.056(2) Uani 1 1 d . . .
H12 H 0.2271 0.8046 0.5933 0.067 Uiso 1 1 calc R . .
C9 C 0.4231(6) 0.8888(8) 0.6934(4) 0.040(2) Uani 1 1 d . . .
C22 C 0.8546(10) 0.5228(10) 0.9285(5) 0.068(3) Uani 1 1 d . . .
H22 H 0.8712 0.4466 0.9533 0.081 Uiso 1 1 calc R . .
C11 C 0.3963(7) 0.8073(8) 0.6378(4) 0.042(2) Uani 1 1 d . . .
C18 C 0.7867(7) 0.8490(9) 0.7330(4) 0.049(2) Uani 1 1 d . . .
H18A H 0.7761 0.9265 0.7056 0.059 Uiso 1 1 calc R . .
H18B H 0.8622 0.8148 0.7361 0.059 Uiso 1 1 calc R . .
C4 C 0.4011(8) 1.4442(10) 0.7128(4) 0.056(3) Uani 1 1 d . . .
H4 H 0.3853 1.4687 0.6703 0.067 Uiso 1 1 calc R . .
C15 C 0.5060(9) 0.6592(9) 0.5866(4) 0.057(3) Uani 1 1 d . . .
H15 H 0.5753 0.6237 0.5845 0.068 Uiso 1 1 calc R . .
C5 C 0.3821(8) 1.3142(9) 0.7291(4) 0.053(2) Uani 1 1 d . . .
H5 H 0.3529 1.2531 0.6970 0.064 Uiso 1 1 calc R . .
C24 C 0.7249(8) 0.6913(10) 0.8798(5) 0.058(3) Uani 1 1 d . . .
H24 H 0.6524 0.7276 0.8718 0.069 Uiso 1 1 calc R . .
C20 C 0.9122(8) 0.6977(10) 0.8690(5) 0.060(3) Uani 1 1 d . . .
H20 H 0.9686 0.7383 0.8541 0.072 Uiso 1 1 calc R . .
C2 C 0.4654(9) 1.4977(9) 0.8211(6) 0.064(3) Uani 1 1 d . . .
H2 H 0.4919 1.5601 0.8529 0.077 Uiso 1 1 calc R . .
C3 C 0.4428(8) 1.5357(10) 0.7591(5) 0.059(3) Uani 1 1 d . . .
H3 H 0.4557 1.6227 0.7485 0.071 Uiso 1 1 calc R . .
C13 C 0.3042(10) 0.6854(11) 0.5444(5) 0.071(3) Uani 1 1 d . . .
H13 H 0.2388 0.6657 0.5128 0.085 Uiso 1 1 calc R . .
C21 C 0.9354(9) 0.5817(12) 0.9047(5) 0.074(3) Uani 1 1 d . . .
H21 H 1.0072 0.5437 0.9124 0.089 Uiso 1 1 calc R . .
Cl2 Cl 0.4841(7) 0.6648(11) 0.9864(3) 0.323(6) Uani 1 1 d . . .
C14 C 0.4063(9) 0.6270(10) 0.5421(5) 0.067(3) Uani 1 1 d . . .
H14 H 0.4075 0.5658 0.5104 0.080 Uiso 1 1 calc R . .
C23 C 0.7500(9) 0.5775(11) 0.9154(5) 0.071(3) Uani 1 1 d . . .
H23 H 0.6938 0.5373 0.9307 0.085 Uiso 1 1 calc R . .
C25 C 0.3699(10) 0.7650(13) 0.9640(6) 0.090(4) Uani 1 1 d . . .
H25 H 0.3653 0.8254 0.9985 0.108 Uiso 1 1 calc R . .


_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
Pd1 C10 1.957(8) . ?
Pd1 N2 2.082(7) . ?
Pd1 S1 2.283(2) . ?
Pd1 Cl1 2.376(2) . ?
S1 C19 1.773(9) . ?
S1 C18 1.834(9) . ?
N2 C8 1.286(11) . ?
N2 C7 1.486(10) . ?
Cl4 C25 1.722(13) . ?
C8 C9 1.420(11) . ?
N1 C10 1.350(9) . ?
N1 C16 1.404(10) . ?
N1 C17 1.460(9) . ?
C10 C9 1.392(11) . ?
C6 C5 1.367(11) . ?
C6 C1 1.384(11) . ?
C6 C7 1.501(11) . ?
C16 C15 1.387(12) . ?
C16 C11 1.405(11) . ?
C19 C24 1.367(11) . ?
C19 C20 1.369(11) . ?
C1 C2 1.381(12) . ?
Cl3 C25 1.623(13) . ?
C17 C18 1.493(12) . ?
C12 C13 1.360(13) . ?
C12 C11 1.406(12) . ?
C9 C11 1.430(11) . ?
C22 C23 1.350(14) . ?
C22 C21 1.364(14) . ?
C4 C3 1.363(13) . ?
C4 C5 1.392(12) . ?
C15 C14 1.381(13) . ?
C24 C23 1.372(13) . ?
C20 C21 1.391(13) . ?
C2 C3 1.362(14) . ?
C13 C14 1.390(13) . ?
Cl2 C25 1.686(13) . ?

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
C10 Pd1 N2 79.1(3) . . ?
C10 Pd1 S1 93.4(2) . . ?
N2 Pd1 S1 171.4(2) . . ?
C10 Pd1 Cl1 174.4(2) . . ?
N2 Pd1 Cl1 97.8(2) . . ?
S1 Pd1 Cl1 89.96(8) . . ?
C19 S1 C18 102.6(4) . . ?
C19 S1 Pd1 110.7(3) . . ?
C18 S1 Pd1 105.8(3) . . ?
C8 N2 C7 121.1(7) . . ?
C8 N2 Pd1 114.3(6) . . ?
C7 N2 Pd1 124.6(6) . . ?
N2 C8 C9 116.5(7) . . ?
C10 N1 C16 108.8(6) . . ?
C10 N1 C17 125.9(7) . . ?
C16 N1 C17 124.8(7) . . ?
N1 C10 C9 109.7(7) . . ?
N1 C10 Pd1 134.8(6) . . ?
C9 C10 Pd1 115.5(6) . . ?
C5 C6 C1 117.2(8) . . ?
C5 C6 C7 122.9(8) . . ?
C1 C6 C7 119.8(7) . . ?
C15 C16 N1 128.9(8) . . ?
C15 C16 C11 123.3(8) . . ?
N1 C16 C11 107.8(7) . . ?
C24 C19 C20 119.1(9) . . ?
C24 C19 S1 122.5(7) . . ?
C20 C19 S1 118.4(7) . . ?
N2 C7 C6 112.1(6) . . ?
C2 C1 C6 121.0(9) . . ?
N1 C17 C18 113.6(7) . . ?
C13 C12 C11 119.7(9) . . ?
C10 C9 C8 114.5(8) . . ?
C10 C9 C11 107.1(7) . . ?
C8 C9 C11 138.4(8) . . ?
C23 C22 C21 118.6(10) . . ?
C16 C11 C12 117.1(8) . . ?
C16 C11 C9 106.5(7) . . ?
C12 C11 C9 136.2(8) . . ?
C17 C18 S1 115.5(6) . . ?
C3 C4 C5 120.1(9) . . ?
C14 C15 C16 117.3(9) . . ?
C6 C5 C4 121.7(9) . . ?
C19 C24 C23 120.5(9) . . ?
C19 C20 C21 119.4(9) . . ?
C3 C2 C1 120.9(10) . . ?
C2 C3 C4 119.0(9) . . ?
C12 C13 C14 121.9(10) . . ?
C22 C21 C20 121.1(9) . . ?
C15 C14 C13 120.5(9) . . ?
C22 C23 C24 121.4(10) . . ?
Cl3 C25 Cl2 107.8(9) . . ?
Cl3 C25 Cl4 110.5(7) . . ?
Cl2 C25 Cl4 105.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.125
