# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_sylv22
_database_code_depnum_ccdc_archive 'CCDC 1554344'
_audit_update_record             
;
2017-06-05 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

_audit_creation_date             2016-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;

# start Validation Reply Form
_vrf_PLAT094_sylv22              
;
PROBLEM : Ratio of Maximum / Minimum Residual Density ....       2.79 Report
RESPONSE : Highest Q-peak (1.18) is at 0.80A from Pd1
         Lowest Q-peak (-0.42) is at 0.86A from Pd1
;
# end Validation Reply Form


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H34 N O3 P Pd S'
_chemical_formula_sum            'C22 H34 N O3 P Pd S'
_chemical_formula_weight         529.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0660 3.1310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1931(5)
_cell_length_b                   11.6107(6)
_cell_length_c                   12.2025(6)
_cell_angle_alpha                76.780(2)
_cell_angle_beta                 86.549(2)
_cell_angle_gamma                67.313(2)
_cell_volume                     1169.28(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100
_cell_measurement_theta_max      54.050
_cell_measurement_theta_min      3.683
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.414
_exptl_absorpt_coefficient_mu    5.353
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1289 before and 0.0799 after correction. The Ratio of minimum to maximum transmission is 0.6360. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.029
_diffrn_reflns_theta_min         3.238
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4184
_reflns_number_total             4278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
SAINT (2013) V8.35A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        
;
SAINT (2013) V8.35A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+1.1848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C5(H5), C4(H4), C12(H12), C3(H3), C11(H11), C10(H10)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C15(H15A,H15B,
 H15C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.26101(2) 0.61663(2) 0.82649(2) 0.02374(7) Uani 1 1 d . . . . .
P1 P 0.36263(7) 0.74547(5) 0.70386(5) 0.02339(13) Uani 1 1 d . . . . .
S1 S -0.12196(7) 0.79990(6) 0.87091(5) 0.02903(14) Uani 1 1 d . . . . .
O1 O 0.0503(2) 0.76554(16) 0.87354(15) 0.0316(4) Uani 1 1 d . . . . .
O2 O -0.1613(2) 0.68617(17) 0.88839(15) 0.0317(4) Uani 1 1 d . . . . .
O3 O -0.2007(2) 0.89937(19) 0.77502(17) 0.0435(5) Uani 1 1 d . . . . .
N1 N 0.1502(3) 0.4850(2) 0.88605(19) 0.0289(4) Uani 1 1 d . . . . .
H1A H 0.188(4) 0.436(3) 0.937(3) 0.035 Uiso 1 1 d R . . . .
H1B H 0.053(4) 0.528(3) 0.900(2) 0.035 Uiso 1 1 d R . . . .
C8 C 0.1459(3) 0.4333(2) 0.7898(2) 0.0271(5) Uani 1 1 d . . . . .
C1 C 0.4528(3) 0.4606(2) 0.82361(19) 0.0258(5) Uani 1 1 d . . . . .
C13 C 0.5729(3) 0.6821(2) 0.6753(2) 0.0298(5) Uani 1 1 d . . . . .
H13A H 0.6322 0.6820 0.7374 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.5928 0.7348 0.6079 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.6040 0.5962 0.6655 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.3365(3) 0.8988(2) 0.7445(2) 0.0302(5) Uani 1 1 d . . . . .
C14 C 0.2653(3) 0.7727(2) 0.5640(2) 0.0274(5) Uani 1 1 d . . . . .
C17 C 0.2837(3) 0.8829(2) 0.4746(2) 0.0319(5) Uani 1 1 d . . . . .
H17A H 0.2287 0.9623 0.4971 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.2403 0.8866 0.4037 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.3935 0.8685 0.4671 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.1631(3) 0.9910(2) 0.7362(2) 0.0358(6) Uani 1 1 d . . . . .
H20A H 0.1274 1.0200 0.6588 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.1530 1.0631 0.7664 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.1004 0.9475 0.7784 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.2875(3) 0.3702(2) 0.7408(2) 0.0270(5) Uani 1 1 d . . . . .
C6 C 0.4402(3) 0.3584(2) 0.7863(2) 0.0269(5) Uani 1 1 d . . . . .
C2 C 0.5964(3) 0.4426(2) 0.8717(2) 0.0306(5) Uani 1 1 d . . . . .
H2 H 0.6050 0.5076 0.9001 0.037 Uiso 1 1 calc R . . . .
C9 C 0.0023(3) 0.4503(2) 0.7442(2) 0.0345(6) Uani 1 1 d . . . . .
H9 H -0.0911 0.4931 0.7770 0.041 Uiso 1 1 calc R . . . .
C15 C 0.3421(3) 0.6477(2) 0.5218(2) 0.0320(5) Uani 1 1 d . . . . .
H15A H 0.4517 0.6311 0.5090 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.2900 0.6563 0.4528 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.3323 0.5780 0.5775 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.5727(3) 0.2446(2) 0.7927(2) 0.0316(5) Uani 1 1 d . . . . .
H5 H 0.5647 0.1776 0.7672 0.038 Uiso 1 1 calc R . . . .
C4 C 0.7158(3) 0.2307(3) 0.8364(2) 0.0347(6) Uani 1 1 d . . . . .
H4 H 0.8043 0.1559 0.8380 0.042 Uiso 1 1 calc R . . . .
C19 C 0.4356(3) 0.9686(2) 0.6751(2) 0.0352(6) Uani 1 1 d . . . . .
H19A H 0.5452 0.9135 0.6845 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.4191 1.0450 0.7005 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.4042 0.9910 0.5970 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.2790(3) 0.3225(2) 0.6473(2) 0.0316(5) Uani 1 1 d . . . . .
H12 H 0.3719 0.2785 0.6147 0.038 Uiso 1 1 calc R . . . .
C3 C 0.7258(3) 0.3291(3) 0.8777(2) 0.0338(6) Uani 1 1 d . . . . .
H3 H 0.8205 0.3189 0.9098 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0894(3) 0.7984(3) 0.5797(2) 0.0353(6) Uani 1 1 d . . . . .
H16A H 0.0781 0.7244 0.6275 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.0389 0.8162 0.5077 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.0412 0.8707 0.6136 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.3963(4) 0.8568(3) 0.8684(2) 0.0381(6) Uani 1 1 d . . . . .
H21A H 0.3277 0.8224 0.9145 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.3971 0.9293 0.8930 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.5012 0.7924 0.8746 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.1359(3) 0.3391(3) 0.6017(2) 0.0393(6) Uani 1 1 d . . . . .
H11 H 0.1333 0.3068 0.5391 0.047 Uiso 1 1 calc R . . . .
C10 C -0.0029(3) 0.4039(3) 0.6500(3) 0.0414(6) Uani 1 1 d . . . . .
H10 H -0.0995 0.4164 0.6194 0.050 Uiso 1 1 calc R . . . .
C22 C -0.1867(3) 0.8639(3) 0.9913(2) 0.0396(6) Uani 1 1 d . . . . .
H22A H -0.1349 0.8007 1.0574 0.059 Uiso 1 1 calc GR . . . .
H22B H -0.2987 0.8878 0.9966 0.059 Uiso 1 1 calc GR . . . .
H22C H -0.1616 0.9380 0.9854 0.059 Uiso 1 1 calc GR . . . .


_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 P1 2.2882(6) . ?
Pd1 O1 2.1929(17) . ?
Pd1 N1 2.122(2) . ?
Pd1 C1 1.987(2) . ?
P1 C13 1.827(2) . ?
P1 C18 1.880(2) . ?
P1 C14 1.879(2) . ?
S1 O1 1.4764(18) . ?
S1 O2 1.4665(18) . ?
S1 O3 1.4373(19) . ?
S1 C22 1.766(3) . ?
N1 H1A 0.73(3) . ?
N1 H1B 0.87(3) . ?
N1 C8 1.445(3) . ?
C8 C7 1.400(3) . ?
C8 C9 1.389(4) . ?
C1 C6 1.410(3) . ?
C1 C2 1.399(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 C20 1.533(4) . ?
C18 C19 1.539(3) . ?
C18 C21 1.542(4) . ?
C14 C17 1.536(3) . ?
C14 C15 1.542(3) . ?
C14 C16 1.535(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C7 C6 1.486(3) . ?
C7 C12 1.395(4) . ?
C6 C5 1.399(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.386(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.386(4) . ?
C3 H3 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
O1 Pd1 P1 98.78(5) . . ?
N1 Pd1 P1 159.86(6) . . ?
N1 Pd1 O1 87.81(8) . . ?
C1 Pd1 P1 92.50(7) . . ?
C1 Pd1 O1 165.84(8) . . ?
C1 Pd1 N1 84.42(9) . . ?
C13 P1 Pd1 118.82(8) . . ?
C13 P1 C18 102.02(11) . . ?
C13 P1 C14 103.40(11) . . ?
C18 P1 Pd1 114.87(8) . . ?
C14 P1 Pd1 104.57(8) . . ?
C14 P1 C18 112.88(11) . . ?
O1 S1 C22 104.11(12) . . ?
O2 S1 O1 111.66(10) . . ?
O2 S1 C22 105.70(12) . . ?
O3 S1 O1 112.89(11) . . ?
O3 S1 O2 114.66(12) . . ?
O3 S1 C22 106.85(13) . . ?
S1 O1 Pd1 137.15(11) . . ?
Pd1 N1 H1A 115(3) . . ?
Pd1 N1 H1B 108.3(19) . . ?
H1A N1 H1B 109(3) . . ?
C8 N1 Pd1 104.06(14) . . ?
C8 N1 H1A 114(2) . . ?
C8 N1 H1B 106(2) . . ?
C7 C8 N1 119.3(2) . . ?
C9 C8 N1 120.2(2) . . ?
C9 C8 C7 120.5(2) . . ?
C6 C1 Pd1 119.65(17) . . ?
C2 C1 Pd1 121.21(18) . . ?
C2 C1 C6 118.6(2) . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C18 P1 111.97(17) . . ?
C20 C18 C19 109.1(2) . . ?
C20 C18 C21 109.6(2) . . ?
C19 C18 P1 113.22(17) . . ?
C19 C18 C21 108.3(2) . . ?
C21 C18 P1 104.52(17) . . ?
C17 C14 P1 113.66(17) . . ?
C17 C14 C15 108.7(2) . . ?
C15 C14 P1 107.24(16) . . ?
C16 C14 P1 109.62(17) . . ?
C16 C14 C17 109.5(2) . . ?
C16 C14 C15 107.9(2) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C7 C6 120.2(2) . . ?
C12 C7 C8 117.8(2) . . ?
C12 C7 C6 122.0(2) . . ?
C1 C6 C7 120.6(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 119.7(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.73(3) 2.34(3) 2.985(3) 149(3) 2_567
N1 H1B O2 0.87(3) 2.10(3) 2.919(3) 158(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
Pd1 P1 C18 C20 -68.42(19) . . . . ?
Pd1 P1 C18 C19 167.75(16) . . . . ?
Pd1 P1 C18 C21 50.09(18) . . . . ?
Pd1 P1 C14 C17 165.66(16) . . . . ?
Pd1 P1 C14 C15 -74.13(16) . . . . ?
Pd1 P1 C14 C16 42.72(18) . . . . ?
Pd1 N1 C8 C7 59.1(2) . . . . ?
Pd1 N1 C8 C9 -118.6(2) . . . . ?
Pd1 C1 C6 C7 4.9(3) . . . . ?
Pd1 C1 C6 C5 -174.98(17) . . . . ?
Pd1 C1 C2 C3 174.56(18) . . . . ?
O2 S1 O1 Pd1 32.67(19) . . . . ?
O3 S1 O1 Pd1 -98.25(18) . . . . ?
N1 C8 C7 C6 -0.9(3) . . . . ?
N1 C8 C7 C12 -179.4(2) . . . . ?
N1 C8 C9 C10 178.3(2) . . . . ?
C8 C7 C6 C1 -38.9(3) . . . . ?
C8 C7 C6 C5 140.9(2) . . . . ?
C8 C7 C12 C11 1.6(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C1 C6 C5 C4 0.8(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C13 P1 C18 C20 161.64(18) . . . . ?
C13 P1 C18 C19 37.8(2) . . . . ?
C13 P1 C18 C21 -79.84(18) . . . . ?
C13 P1 C14 C17 -69.32(19) . . . . ?
C13 P1 C14 C15 50.89(18) . . . . ?
C13 P1 C14 C16 167.73(17) . . . . ?
C18 P1 C14 C17 40.1(2) . . . . ?
C18 P1 C14 C15 160.33(16) . . . . ?
C18 P1 C14 C16 -82.82(19) . . . . ?
C14 P1 C18 C20 51.3(2) . . . . ?
C14 P1 C18 C19 -72.5(2) . . . . ?
C14 P1 C18 C21 169.86(16) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C7 C6 C5 C4 -179.0(2) . . . . ?
C7 C12 C11 C10 -0.3(4) . . . . ?
C6 C1 C2 C3 3.1(3) . . . . ?
C6 C7 C12 C11 -176.9(2) . . . . ?
C6 C5 C4 C3 2.2(4) . . . . ?
C2 C1 C6 C7 176.4(2) . . . . ?
C2 C1 C6 C5 -3.4(3) . . . . ?
C9 C8 C7 C6 176.8(2) . . . . ?
C9 C8 C7 C12 -1.7(3) . . . . ?
C5 C4 C3 C2 -2.5(4) . . . . ?
C12 C7 C6 C1 139.5(2) . . . . ?
C12 C7 C6 C5 -40.7(3) . . . . ?
C12 C11 C10 C9 -0.8(4) . . . . ?
C22 S1 O1 Pd1 146.25(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
