# 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_Kevin9
_database_code_depnum_ccdc_archive 'CCDC 1411933'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C21 H23 N O3 S), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C42.5 H47 Cl N2 O6 S2'
_chemical_formula_weight         781.41
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2982(7)
_cell_length_b                   14.5250(10)
_cell_length_c                   14.9733(10)
_cell_angle_alpha                67.417(6)
_cell_angle_beta                 74.353(6)
_cell_angle_gamma                75.883(6)
_cell_volume                     1966.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      3.2576
_cell_measurement_theta_max      60.0098
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_T_max  1.0

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_number            23013
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_full        60.09
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             5842
_reflns_number_gt                5138
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0647P)²+1.1470P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5842
_refine_ls_number_parameters     489
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.121
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C22 C 0.6118(3) 0.2115(3) 0.0412(2) 0.0591(8) Uani 1 1 d . . .
H22A H 0.5859 0.2829 0.0108 0.089 Uiso 1 1 calc R . .
H22B H 0.6003 0.177 0.0012 0.089 Uiso 1 1 calc R . .
H22C H 0.7057 0.1973 0.0472 0.089 Uiso 1 1 calc R . .
C23 C 0.5230(3) 0.17575(19) 0.14220(18) 0.0386(6) Uani 1 1 d . . .
C24 C 0.5801(2) 0.12341(18) 0.22527(19) 0.0384(6) Uani 1 1 d . . .
H24 H 0.6746 0.1105 0.2184 0.046 Uiso 1 1 calc R . .
C25 C 0.4997(2) 0.08991(17) 0.31818(17) 0.0323(5) Uani 1 1 d . . .
H25 H 0.5398 0.0548 0.3731 0.039 Uiso 1 1 calc R . .
C26 C 0.3592(2) 0.10916(15) 0.32859(16) 0.0257(5) Uani 1 1 d . . .
C27 C 0.2991(2) 0.16189(17) 0.24662(17) 0.0329(5) Uani 1 1 d . . .
H27 H 0.2045 0.175 0.2537 0.04 Uiso 1 1 calc R . .
C28 C 0.3811(3) 0.1944(2) 0.15490(18) 0.0411(6) Uani 1 1 d . . .
H28 H 0.3408 0.2297 0.1001 0.049 Uiso 1 1 calc R . .
C29 C 0.3554(2) -0.13552(17) 0.48792(18) 0.0320(5) Uani 1 1 d . . .
H29A H 0.3536 -0.1617 0.5583 0.038 Uiso 1 1 calc R . .
H29B H 0.443 -0.1142 0.4529 0.038 Uiso 1 1 calc R . .
C30 C 0.1666(2) -0.06820(16) 0.39870(16) 0.0264(5) Uani 1 1 d . . .
H30A H 0.2084 -0.0416 0.3295 0.032 Uiso 1 1 calc R . .
H30B H 0.0713 -0.0375 0.4083 0.032 Uiso 1 1 calc R . .
C31 C 0.1819(2) -0.18322(16) 0.43529(16) 0.0260(5) Uani 1 1 d . . .
H31 H 0.1153 -0.2089 0.4958 0.031 Uiso 1 1 calc R . .
C32 C 0.3263(2) -0.21224(16) 0.45392(17) 0.0295(5) Uani 1 1 d . . .
C33 C 0.3961(3) -0.32045(18) 0.4698(2) 0.0404(6) Uani 1 1 d . . .
H33A H 0.4742 -0.344 0.5018 0.049 Uiso 1 1 calc R . .
H33B H 0.3396 -0.371 0.4846 0.049 Uiso 1 1 calc R . .
C34 C 0.4112(2) -0.24197(18) 0.36861(19) 0.0360(5) Uani 1 1 d . . .
C35 C 0.5453(3) -0.2102(2) 0.3126(2) 0.0532(7) Uani 1 1 d . . .
H35A H 0.5904 -0.2514 0.2727 0.08 Uiso 1 1 calc R . .
H35B H 0.6009 -0.218 0.358 0.08 Uiso 1 1 calc R . .
H35C H 0.5312 -0.1407 0.2711 0.08 Uiso 1 1 calc R . .
C36 C 0.1868(2) -0.23089(17) 0.35900(17) 0.0294(5) Uani 1 1 d . . .
H36 H 0.1679 -0.3001 0.3944 0.035 Uiso 1 1 calc R . .
C37 C 0.0888(2) -0.17701(16) 0.28900(16) 0.0291(5) Uani 1 1 d . . .
C38 C 0.1313(3) -0.14867(19) 0.18803(18) 0.0403(6) Uani 1 1 d . . .
H38 H 0.2234 -0.1615 0.1608 0.048 Uiso 1 1 calc R . .
C39 C 0.0369(3) -0.1010(2) 0.12676(19) 0.0490(7) Uani 1 1 d . . .
H39 H 0.066 -0.0829 0.0587 0.059 Uiso 1 1 calc R . .
C40 C -0.0986(3) -0.08064(19) 0.1659(2) 0.0448(6) Uani 1 1 d . . .
H40 H -0.1613 -0.0483 0.1246 0.054 Uiso 1 1 calc R . .
C41 C -0.1418(3) -0.10811(18) 0.2665(2) 0.0403(6) Uani 1 1 d . . .
H41 H -0.2338 -0.0937 0.2932 0.048 Uiso 1 1 calc R . .
C42 C -0.0493(2) -0.15702(18) 0.32812(18) 0.0345(5) Uani 1 1 d . . .
H42 H -0.0796 -0.1767 0.3961 0.041 Uiso 1 1 calc R . .
O4 O 0.32498(16) 0.05528(12) 0.51918(11) 0.0335(4) Uani 1 1 d . . .
O5 O 0.12134(15) 0.12076(11) 0.44134(11) 0.0314(4) Uani 1 1 d . . .
O6 O 0.32550(15) -0.23566(12) 0.30487(12) 0.0363(4) Uani 1 1 d . . .
S2 S 0.25477(5) 0.06276(4) 0.44571(4) 0.02539(16) Uani 1 1 d . . .
N2 N 0.24056(18) -0.05178(13) 0.46220(13) 0.0264(4) Uani 1 1 d . . .
C1 C 0.6773(3) 0.5354(2) 0.0482(2) 0.0552(7) Uani 1 1 d . . .
H1A H 0.6346 0.5523 -0.0068 0.083 Uiso 1 1 calc R . .
H1B H 0.752 0.4811 0.0471 0.083 Uiso 1 1 calc R . .
H1C H 0.7109 0.5933 0.0441 0.083 Uiso 1 1 calc R . .
C2 C 0.5747(2) 0.5035(2) 0.14280(18) 0.0388(6) Uani 1 1 d . . .
C3 C 0.5410(3) 0.4072(2) 0.1820(2) 0.0468(7) Uani 1 1 d . . .
H3 H 0.5836 0.3614 0.1493 0.056 Uiso 1 1 calc R . .
C4 C 0.4463(3) 0.37711(19) 0.2679(2) 0.0424(6) Uani 1 1 d . . .
H4 H 0.4246 0.3123 0.2924 0.051 Uiso 1 1 calc R . .
C5 C 0.3837(2) 0.44467(17) 0.31740(17) 0.0318(5) Uani 1 1 d . . .
C6 C 0.4167(2) 0.54113(18) 0.28077(18) 0.0359(5) Uani 1 1 d . . .
H6 H 0.3757 0.5863 0.3143 0.043 Uiso 1 1 calc R . .
C7 C 0.5113(2) 0.56943(19) 0.19398(18) 0.0382(6) Uani 1 1 d . . .
H7 H 0.5329 0.6343 0.1693 0.046 Uiso 1 1 calc R . .
C8 C 0.0545(2) 0.54756(18) 0.34979(17) 0.0349(5) Uani 1 1 d . . .
H8A H 0.1263 0.5881 0.3127 0.042 Uiso 1 1 calc R . .
H8B H -0.001 0.5735 0.4012 0.042 Uiso 1 1 calc R . .
C9 C 0.0785(2) 0.37941(17) 0.34132(17) 0.0320(5) Uani 1 1 d . . .
H9A H 0.0692 0.311 0.3854 0.038 Uiso 1 1 calc R . .
H9B H 0.1475 0.3773 0.2831 0.038 Uiso 1 1 calc R . .
C10 C -0.0581(2) 0.43915(18) 0.31397(17) 0.0330(5) Uani 1 1 d . . .
H10 H -0.1345 0.4241 0.3701 0.04 Uiso 1 1 calc R . .
C11 C -0.0302(2) 0.54530(18) 0.28400(18) 0.0353(5) Uani 1 1 d . . .
C12 C -0.1166(3) 0.6341(2) 0.2226(2) 0.0517(7) Uani 1 1 d . . .
H12A H -0.2049 0.6245 0.2192 0.062 Uiso 1 1 calc R . .
H12B H -0.1131 0.7008 0.2212 0.062 Uiso 1 1 calc R . .
C13 C 0.0079(3) 0.58080(18) 0.17351(18) 0.0386(6) Uani 1 1 d . . .
C14 C 0.1311(3) 0.6283(2) 0.1136(2) 0.0491(7) Uani 1 1 d . . .
H14A H 0.2112 0.5779 0.1202 0.074 Uiso 1 1 calc R . .
H14B H 0.1381 0.6798 0.1366 0.074 Uiso 1 1 calc R . .
H14C H 0.1231 0.6578 0.0456 0.074 Uiso 1 1 calc R . .
C15 C -0.0890(2) 0.43660(18) 0.22013(17) 0.0338(5) Uani 1 1 d . . .
H15 H -0.186 0.4632 0.2197 0.041 Uiso 1 1 calc R . .
C16 C -0.0594(2) 0.33620(17) 0.20514(17) 0.0313(5) Uani 1 1 d . . .
C17 C -0.1108(3) 0.25401(19) 0.28019(18) 0.0388(6) Uani 1 1 d . . .
H17 H -0.1613 0.2615 0.3394 0.047 Uiso 1 1 calc R . .
C18 C -0.0884(3) 0.1613(2) 0.2685(2) 0.0469(7) Uani 1 1 d . . .
H18 H -0.1232 0.107 0.3198 0.056 Uiso 1 1 calc R . .
C19 C -0.0148(3) 0.1490(2) 0.1815(2) 0.0482(7) Uani 1 1 d . . .
H19 H 0.0009 0.0864 0.1737 0.058 Uiso 1 1 calc R . .
C20 C 0.0356(3) 0.2304(2) 0.1054(2) 0.0467(7) Uani 1 1 d . . .
H20 H 0.0846 0.2226 0.0461 0.056 Uiso 1 1 calc R . .
C21 C 0.0135(3) 0.32388(19) 0.11713(19) 0.0388(6) Uani 1 1 d . . .
H21 H 0.0478 0.3783 0.0656 0.047 Uiso 1 1 calc R . .
O1 O 0.28255(19) 0.30266(14) 0.47007(13) 0.0484(5) Uani 1 1 d . . .
O2 O 0.25082(18) 0.47384(15) 0.47986(13) 0.0480(5) Uani 1 1 d . . .
O3 O -0.01098(18) 0.50667(12) 0.13953(12) 0.0391(4) Uani 1 1 d . . .
S1 S 0.25735(6) 0.41000(5) 0.42541(4) 0.03583(17) Uani 1 1 d . . .
N1 N 0.11151(19) 0.43888(15) 0.39138(14) 0.0336(4) Uani 1 1 d . . .
Cl1 Cl 0.6440(10) -0.0519(10) 1.0032(9) 0.1211(18) Uani 0.5 1 d PD A -1
C43 C 0.5447(10) 0.0231(9) 0.9225(8) 0.1211(18) Uani 0.5 1 d PD A -1
H43A H 0.5358 -0.0149 0.884 0.145 Uiso 0.5 1 calc PR A -1
H43B H 0.5914 0.079 0.8773 0.145 Uiso 0.5 1 calc PR A -1
Cl2 Cl 0.3853(10) 0.0715(10) 0.9703(9) 0.1211(18) Uani 0.5 1 d PD A -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C22 C23 1.509(4) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C24 1.386(4) . ?
C23 C28 1.394(4) . ?
C24 C25 1.383(3) . ?
C24 H24 0.93 . ?
C25 C26 1.382(3) . ?
C25 H25 0.93 . ?
C26 C27 1.390(3) . ?
C26 S2 1.765(2) . ?
C27 C28 1.376(3) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
C29 N2 1.487(3) . ?
C29 C32 1.507(3) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 N2 1.482(3) . ?
C30 C31 1.527(3) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.515(3) . ?
C31 C36 1.532(3) . ?
C31 H31 0.98 . ?
C32 C34 1.490(3) . ?
C32 C33 1.516(3) . ?
C33 C34 1.501(4) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 O6 1.430(3) . ?
C34 C35 1.488(4) . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 O6 1.439(3) . ?
C36 C37 1.512(3) . ?
C36 H36 0.98 . ?
C37 C38 1.378(3) . ?
C37 C42 1.389(3) . ?
C38 C39 1.390(4) . ?
C38 H38 0.93 . ?
C39 C40 1.366(4) . ?
C39 H39 0.93 . ?
C40 C41 1.375(4) . ?
C40 H40 0.93 . ?
C41 C42 1.380(3) . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
O4 S2 1.4296(15) . ?
O5 S2 1.4296(16) . ?
S2 N2 1.6229(18) . ?
C1 C2 1.505(4) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 C3 1.384(4) . ?
C2 C7 1.386(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.93 . ?
C4 C5 1.386(4) . ?
C4 H4 0.93 . ?
C5 C6 1.386(3) . ?
C5 S1 1.767(2) . ?
C6 C7 1.381(4) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 N1 1.488(3) . ?
C8 C11 1.494(3) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 N1 1.484(3) . ?
C9 C10 1.530(3) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.509(3) . ?
C10 C15 1.537(3) . ?
C10 H10 0.98 . ?
C11 C13 1.500(4) . ?
C11 C12 1.507(4) . ?
C12 C13 1.493(4) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 O3 1.425(3) . ?
C13 C14 1.493(4) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 O3 1.439(3) . ?
C15 C16 1.506(3) . ?
C15 H15 0.98 . ?
C16 C21 1.384(4) . ?
C16 C17 1.388(3) . ?
C17 C18 1.380(4) . ?
C17 H17 0.93 . ?
C18 C19 1.373(4) . ?
C18 H18 0.93 . ?
C19 C20 1.382(4) . ?
C19 H19 0.93 . ?
C20 C21 1.392(4) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
O1 S1 1.4286(19) . ?
O2 S1 1.4317(19) . ?
S1 N1 1.6226(19) . ?
Cl1 C43 1.675(12) . ?
C43 Cl2 1.700(12) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?

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
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.9(2) . . ?
C24 C23 C22 121.0(2) . . ?
C28 C23 C22 121.0(2) . . ?
C25 C24 C23 121.5(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 S2 120.12(17) . . ?
C27 C26 S2 119.41(16) . . ?
C28 C27 C26 119.2(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C23 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
N2 C29 C32 101.65(16) . . ?
N2 C29 H29A 111.4 . . ?
C32 C29 H29A 111.4 . . ?
N2 C29 H29B 111.4 . . ?
C32 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
N2 C30 C31 101.88(16) . . ?
N2 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
N2 C30 H30B 111.4 . . ?
C31 C30 H30B 111.4 . . ?
H30A C30 H30B 109.3 . . ?
C32 C31 C30 100.79(16) . . ?
C32 C31 C36 103.74(17) . . ?
C30 C31 C36 116.34(17) . . ?
C32 C31 H31 111.7 . . ?
C30 C31 H31 111.7 . . ?
C36 C31 H31 111.7 . . ?
C34 C32 C29 124.7(2) . . ?
C34 C32 C31 105.23(18) . . ?
C29 C32 C31 109.31(18) . . ?
C34 C32 C33 59.92(16) . . ?
C29 C32 C33 128.48(19) . . ?
C31 C32 C33 118.53(19) . . ?
C34 C33 C32 59.18(16) . . ?
C34 C33 H33A 117.9 . . ?
C32 C33 H33A 117.9 . . ?
C34 C33 H33B 117.9 . . ?
C32 C33 H33B 117.9 . . ?
H33A C33 H33B 115 . . ?
O6 C34 C35 112.1(2) . . ?
O6 C34 C32 109.57(18) . . ?
C35 C34 C32 125.0(2) . . ?
O6 C34 C33 118.4(2) . . ?
C35 C34 C33 121.8(2) . . ?
C32 C34 C33 60.90(16) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 C37 110.32(18) . . ?
O6 C36 C31 105.77(17) . . ?
C37 C36 C31 116.03(18) . . ?
O6 C36 H36 108.2 . . ?
C37 C36 H36 108.2 . . ?
C31 C36 H36 108.2 . . ?
C38 C37 C42 119.0(2) . . ?
C38 C37 C36 122.4(2) . . ?
C42 C37 C36 118.7(2) . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.8(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.3(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 120.3(2) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C34 O6 C36 107.64(17) . . ?
O5 S2 O4 120.38(9) . . ?
O5 S2 N2 106.44(9) . . ?
O4 S2 N2 106.30(9) . . ?
O5 S2 C26 107.38(9) . . ?
O4 S2 C26 108.47(10) . . ?
N2 S2 C26 107.20(10) . . ?
C30 N2 C29 111.11(17) . . ?
C30 N2 S2 118.92(14) . . ?
C29 N2 S2 120.14(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.7(2) . . ?
C3 C2 C1 121.3(2) . . ?
C7 C2 C1 121.0(2) . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119 . . ?
C2 C3 H3 119 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 S1 120.31(19) . . ?
C6 C5 S1 119.46(18) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
N1 C8 C11 101.83(18) . . ?
N1 C8 H8A 111.4 . . ?
C11 C8 H8A 111.4 . . ?
N1 C8 H8B 111.4 . . ?
C11 C8 H8B 111.4 . . ?
H8A C8 H8B 109.3 . . ?
N1 C9 C10 101.89(18) . . ?
N1 C9 H9A 111.4 . . ?
C10 C9 H9A 111.4 . . ?
N1 C9 H9B 111.4 . . ?
C10 C9 H9B 111.4 . . ?
H9A C9 H9B 109.3 . . ?
C11 C10 C9 99.87(18) . . ?
C11 C10 C15 103.36(19) . . ?
C9 C10 C15 116.3(2) . . ?
C11 C10 H10 112.1 . . ?
C9 C10 H10 112.1 . . ?
C15 C10 H10 112.1 . . ?
C8 C11 C13 124.5(2) . . ?
C8 C11 C12 126.7(2) . . ?
C13 C11 C12 59.51(18) . . ?
C8 C11 C10 109.10(19) . . ?
C13 C11 C10 105.10(19) . . ?
C12 C11 C10 121.0(2) . . ?
C13 C12 C11 60.00(16) . . ?
C13 C12 H12A 117.8 . . ?
C11 C12 H12A 117.8 . . ?
C13 C12 H12B 117.8 . . ?
C11 C12 H12B 117.8 . . ?
H12A C12 H12B 114.9 . . ?
O3 C13 C12 117.3(2) . . ?
O3 C13 C14 111.8(2) . . ?
C12 C13 C14 123.7(2) . . ?
O3 C13 C11 109.09(19) . . ?
C12 C13 C11 60.49(17) . . ?
C14 C13 C11 125.0(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 109.93(19) . . ?
O3 C15 C10 105.30(17) . . ?
C16 C15 C10 117.71(19) . . ?
O3 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C10 C15 H15 107.8 . . ?
C21 C16 C17 118.5(2) . . ?
C21 C16 C15 122.0(2) . . ?
C17 C16 C15 119.4(2) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.2(2) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C13 O3 C15 108.30(18) . . ?
O1 S1 O2 120.53(11) . . ?
O1 S1 N1 107.08(10) . . ?
O2 S1 N1 106.07(11) . . ?
O1 S1 C5 107.82(12) . . ?
O2 S1 C5 107.38(11) . . ?
N1 S1 C5 107.32(10) . . ?
C9 N1 C8 110.58(17) . . ?
C9 N1 S1 120.19(16) . . ?
C8 N1 S1 118.36(15) . . ?
Cl1 C43 Cl2 116.7(9) . . ?
Cl1 C43 H43A 108.1 . . ?
Cl2 C43 H43A 108.1 . . ?
Cl1 C43 H43B 108.1 . . ?
Cl2 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc1jdlvc
_database_code_depnum_ccdc_archive 'CCDC 1412293'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6DT01022A 2016
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H21 Cl2 N2 P Pd'
_chemical_formula_sum            'C14 H21 Cl2 N2 P Pd'
_chemical_formula_weight         425.60

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.598(5)
_cell_length_b                   13.656(5)
_cell_length_c                   12.222(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 117.992(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1709.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    181(2)
_cell_measurement_reflns_used    5420
_cell_measurement_theta_min      3.8360
_cell_measurement_theta_max      29.3760

_exptl_crystal_description       box
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.483
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_T_min  0.88326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. CrysAlisPro 
(Agilent Technologies, 2014)
;
_diffrn_ambient_temperature      180(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            10189
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.983
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        26.400
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3480
_reflns_number_gt                3027
_reflns_threshold_expression     'I > 2σ(I)'


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+1.2525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3480
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.53306(2) 0.49228(2) -0.20462(2) 0.01972(6) Uani 1 1 d . . . . .
Cl1 Cl 0.37913(6) 0.61351(5) -0.21883(6) 0.03691(15) Uani 1 1 d . . . . .
Cl2 Cl 0.68249(6) 0.60579(4) -0.19087(6) 0.03033(14) Uani 1 1 d . . . . .
P1 P 0.66584(5) 0.38089(4) -0.21174(5) 0.01846(12) Uani 1 1 d . . . . .
N1 N 0.41002(18) 0.37536(14) -0.20684(17) 0.0236(4) Uani 1 1 d . . . . .
N2 N 0.47782(18) 0.28327(14) -0.18537(17) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.3743(3) 0.3903(2) -0.1056(2) 0.0362(6) Uani 1 1 d . . . . .
H1A H 0.3131 0.3390 -0.1099 0.054 Uiso 1 1 calc R U . . .
H1B H 0.3331 0.4546 -0.1150 0.054 Uiso 1 1 calc R U . . .
H1C H 0.4532 0.3870 -0.0252 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2901(2) 0.3708(2) -0.3293(2) 0.0388(6) Uani 1 1 d . . . . .
H2A H 0.3146 0.3573 -0.3944 0.058 Uiso 1 1 calc R U . . .
H2B H 0.2439 0.4335 -0.3460 0.058 Uiso 1 1 calc R U . . .
H2C H 0.2329 0.3184 -0.3280 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8395(2) 0.37791(15) -0.1172(2) 0.0210(5) Uani 1 1 d . . . . .
C12 C 0.8926(2) 0.36677(15) -0.1940(2) 0.0221(5) Uani 1 1 d . . . . .
C13 C 0.7966(2) 0.36164(15) -0.3291(2) 0.0226(5) Uani 1 1 d . . . . .
C14 C 0.6705(2) 0.36822(15) -0.3562(2) 0.0217(5) Uani 1 1 d . . . . .
C21 C 0.5974(2) 0.27360(16) -0.1828(2) 0.0222(5) Uani 1 1 d . . . . .
C22 C 0.6312(3) 0.17654(17) -0.1604(2) 0.0283(5) Uani 1 1 d . . . . .
H22 H 0.7087 0.1476 -0.1538 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5313(3) 0.12778(18) -0.1491(2) 0.0343(6) Uani 1 1 d . . . . .
H23 H 0.5294 0.0599 -0.1329 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4372(3) 0.19439(18) -0.1654(2) 0.0328(6) Uani 1 1 d . . . . .
H24 H 0.3578 0.1814 -0.1634 0.039 Uiso 1 1 calc R U . . .
C111 C 0.9027(2) 0.38762(18) 0.0205(2) 0.0297(5) Uani 1 1 d . . . . .
H11A H 0.9978 0.3867 0.0543 0.045 Uiso 1 1 calc R U . . .
H11B H 0.8756 0.3330 0.0552 0.045 Uiso 1 1 calc R U . . .
H11C H 0.8760 0.4496 0.0423 0.045 Uiso 1 1 calc R U . . .
C121 C 1.0349(2) 0.35800(18) -0.1545(2) 0.0320(6) Uani 1 1 d . . . . .
H12A H 1.0844 0.3619 -0.0640 0.048 Uiso 1 1 calc R U . . .
H12B H 1.0617 0.4113 -0.1913 0.048 Uiso 1 1 calc R U . . .
H12C H 1.0521 0.2950 -0.1824 0.048 Uiso 1 1 calc R U . . .
C131 C 0.8430(3) 0.34608(18) -0.4236(2) 0.0322(6) Uani 1 1 d . . . . .
H13A H 0.7682 0.3477 -0.5069 0.048 Uiso 1 1 calc R U . . .
H13B H 0.8866 0.2824 -0.4097 0.048 Uiso 1 1 calc R U . . .
H13C H 0.9046 0.3980 -0.4160 0.048 Uiso 1 1 calc R U . . .
C141 C 0.5500(2) 0.36397(18) -0.4781(2) 0.0304(5) Uani 1 1 d . . . . .
H14A H 0.5734 0.3714 -0.5450 0.046 Uiso 1 1 calc R U . . .
H14B H 0.4908 0.4169 -0.4830 0.046 Uiso 1 1 calc R U . . .
H14C H 0.5067 0.3008 -0.4865 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.1331(19) . ?
Pd1 P1 2.1952(8) . ?
Pd1 Cl2 2.2718(9) . ?
Pd1 Cl1 2.3806(9) . ?
P1 C21 1.779(2) . ?
P1 C11 1.792(2) . ?
P1 C14 1.799(2) . ?
N1 N2 1.441(3) . ?
N1 C2 1.492(3) . ?
N1 C1 1.492(3) . ?
N2 C24 1.365(3) . ?
N2 C21 1.378(3) . ?
C11 C12 1.351(3) . ?
C11 C111 1.493(3) . ?
C12 C121 1.491(3) . ?
C12 C13 1.499(3) . ?
C13 C14 1.342(3) . ?
C13 C131 1.501(3) . ?
C14 C141 1.491(3) . ?
C21 C22 1.373(3) . ?
C22 C23 1.398(3) . ?
C23 C24 1.361(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
N1 Pd1 P1 87.62(6) . . ?
N1 Pd1 Cl2 173.84(5) . . ?
P1 Pd1 Cl2 87.18(4) . . ?
N1 Pd1 Cl1 92.59(6) . . ?
P1 Pd1 Cl1 174.29(2) . . ?
Cl2 Pd1 Cl1 92.92(4) . . ?
C21 P1 C11 108.94(10) . . ?
C21 P1 C14 109.74(10) . . ?
C11 P1 C14 95.05(11) . . ?
C21 P1 Pd1 100.13(8) . . ?
C11 P1 Pd1 125.98(8) . . ?
C14 P1 Pd1 116.76(8) . . ?
N2 N1 C2 108.55(18) . . ?
N2 N1 C1 107.96(18) . . ?
C2 N1 C1 110.30(19) . . ?
N2 N1 Pd1 110.26(13) . . ?
C2 N1 Pd1 110.33(15) . . ?
C1 N1 Pd1 109.39(15) . . ?
C24 N2 C21 109.8(2) . . ?
C24 N2 N1 127.17(19) . . ?
C21 N2 N1 123.03(18) . . ?
C12 C11 C111 130.6(2) . . ?
C12 C11 P1 107.19(17) . . ?
C111 C11 P1 122.21(17) . . ?
C11 C12 C121 125.5(2) . . ?
C11 C12 C13 115.2(2) . . ?
C121 C12 C13 119.3(2) . . ?
C14 C13 C12 115.37(19) . . ?
C14 C13 C131 124.2(2) . . ?
C12 C13 C131 120.4(2) . . ?
C13 C14 C141 130.2(2) . . ?
C13 C14 P1 107.19(17) . . ?
C141 C14 P1 122.60(17) . . ?
C22 C21 N2 106.69(19) . . ?
C22 C21 P1 136.24(19) . . ?
N2 C21 P1 117.03(16) . . ?
C21 C22 C23 107.9(2) . . ?
C24 C23 C22 108.2(2) . . ?
C23 C24 N2 107.5(2) . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.062

_shelxl_version_number           2014/6

