# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_pph3
_database_code_depnum_ccdc_archive 'CCDC 2058728'
loop_
_audit_author_name
_audit_author_address
'Jun Ying'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 N2 O3 P Pd S, C H2 Cl2'
_chemical_formula_sum            'C31 H25 Cl2 N2 O3 P Pd S'
_chemical_formula_weight         713.86
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5079(6)
_cell_length_b                   16.5743(11)
_cell_length_c                   16.2395(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.771(5)
_cell_angle_gamma                90
_cell_volume                     2822.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7591
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2900
_cell_measurement_theta_min      2.5150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13057
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  93.00   1.00    1.20    --   12.05-178.00  30.00   36
  2  ω    -22.00  79.00   1.00    1.20    --   12.05  19.00-180.00  101
  3  ω      3.00  72.00   1.00    1.20    --   12.05  37.00-120.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0335454000
_diffrn_orient_matrix_UB_12      0.0046275000
_diffrn_orient_matrix_UB_13      0.0362159000
_diffrn_orient_matrix_UB_21      0.0499146000
_diffrn_orient_matrix_UB_22      0.0245886000
_diffrn_orient_matrix_UB_23      0.0175170000
_diffrn_orient_matrix_UB_31      -0.0308536000
_diffrn_orient_matrix_UB_32      0.0347830000
_diffrn_orient_matrix_UB_33      -0.0171966000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4490
_reflns_number_total             4981
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+2.0908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Pd1, P2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Pd1 \\sim P2: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C015(H01A,H01B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.48366(2) 0.65703(2) 0.45871(2) 0.01099(7) Uani 1 1 d . U . . .
S1 S 0.31333(6) 0.50709(4) 0.40519(4) 0.01494(14) Uani 1 1 d . . . . .
P2 P 0.62429(6) 0.76145(4) 0.45456(4) 0.01160(14) Uani 1 1 d . U . . .
O1 O 0.38791(16) 0.79496(11) 0.54544(11) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.21655(16) 0.53860(12) 0.34710(11) 0.0266(5) Uani 1 1 d . . . . .
O3 O 0.29068(18) 0.42553(11) 0.43204(12) 0.0280(5) Uani 1 1 d . . . . .
N1 N 0.35091(18) 0.56755(12) 0.47855(12) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.54495(18) 0.56327(12) 0.36920(12) 0.0139(5) Uani 1 1 d . . . . .
C1 C 0.2625(2) 0.67643(16) 0.55114(15) 0.0141(5) Uani 1 1 d . . . . .
C2 C 0.1684(2) 0.71095(17) 0.59691(15) 0.0182(6) Uani 1 1 d . . . . .
H2 H 0.174390 0.764903 0.612408 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0666(2) 0.66495(17) 0.61911(16) 0.0203(6) Uani 1 1 d . . . . .
H3 H 0.003443 0.687821 0.649129 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0594(2) 0.58408(17) 0.59621(16) 0.0213(6) Uani 1 1 d . . . . .
H4 H -0.008071 0.552825 0.612493 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1503(2) 0.54932(16) 0.54977(15) 0.0172(6) Uani 1 1 d . . . . .
H5 H 0.143433 0.495383 0.534312 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2529(2) 0.59593(15) 0.52617(14) 0.0134(5) Uani 1 1 d . . . . .
C7 C 0.3744(2) 0.72458(16) 0.52608(14) 0.0136(5) Uani 1 1 d . . . . .
C8 C 0.4588(2) 0.50514(15) 0.35355(15) 0.0140(5) Uani 1 1 d . . . . .
C9 C 0.6506(2) 0.56000(16) 0.32747(16) 0.0205(6) Uani 1 1 d . . . . .
H9 H 0.713369 0.598776 0.338507 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6709(2) 0.50175(17) 0.26874(17) 0.0225(6) Uani 1 1 d . . . . .
H10 H 0.745409 0.501948 0.240842 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5799(3) 0.44381(17) 0.25223(17) 0.0253(7) Uani 1 1 d . . . . .
H11 H 0.590893 0.404579 0.212377 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4711(3) 0.44475(16) 0.29599(17) 0.0217(6) Uani 1 1 d . . . . .
H12 H 0.408134 0.405759 0.286875 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5530(2) 0.85102(15) 0.40465(15) 0.0134(5) Uani 1 1 d . . . . .
C14 C 0.5819(3) 0.92955(16) 0.42843(17) 0.0221(6) Uani 1 1 d . . . . .
H14 H 0.639587 0.938808 0.473342 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5260(3) 0.99448(17) 0.38620(18) 0.0279(7) Uani 1 1 d . . . . .
H15 H 0.546074 1.046850 0.403005 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4408(2) 0.98161(17) 0.31945(16) 0.0226(6) Uani 1 1 d . . . . .
H16 H 0.403703 1.025097 0.290732 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4107(2) 0.90337(17) 0.29539(16) 0.0212(6) Uani 1 1 d . . . . .
H17 H 0.353507 0.894317 0.250189 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4652(2) 0.83879(16) 0.33813(16) 0.0192(6) Uani 1 1 d . . . . .
H18 H 0.442926 0.786495 0.322214 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7003(2) 0.79198(15) 0.55382(15) 0.0130(5) Uani 1 1 d . . . . .
C20 C 0.8033(2) 0.84498(15) 0.55827(16) 0.0181(6) Uani 1 1 d . . . . .
H20 H 0.832032 0.866978 0.510184 0.022 Uiso 1 1 calc R U . . .
C21 C 0.8632(3) 0.86513(17) 0.63414(17) 0.0232(6) Uani 1 1 d . . . . .
H21 H 0.930909 0.901392 0.636974 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8223(3) 0.83134(17) 0.70535(17) 0.0231(6) Uani 1 1 d . . . . .
H22 H 0.861616 0.845653 0.756244 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7235(2) 0.77643(16) 0.70154(15) 0.0195(6) Uani 1 1 d . . . . .
H23 H 0.698289 0.752348 0.749572 0.023 Uiso 1 1 calc R U . . .
C24 C 0.6619(2) 0.75726(15) 0.62629(15) 0.0155(6) Uani 1 1 d . . . . .
H24 H 0.594393 0.720901 0.623993 0.019 Uiso 1 1 calc R U . . .
C25 C 0.7616(2) 0.73806(15) 0.39607(15) 0.0128(5) Uani 1 1 d . . . . .
C26 C 0.8578(2) 0.68992(16) 0.43440(16) 0.0165(6) Uani 1 1 d . . . . .
H26 H 0.856785 0.678414 0.490408 0.020 Uiso 1 1 calc R U . . .
C27 C 0.9542(2) 0.65940(16) 0.38944(17) 0.0200(6) Uani 1 1 d . . . . .
H27 H 1.018272 0.628029 0.415473 0.024 Uiso 1 1 calc R U . . .
C28 C 0.9557(2) 0.67528(17) 0.30629(17) 0.0218(6) Uani 1 1 d . . . . .
H28 H 1.019109 0.653295 0.275796 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8628(3) 0.72399(17) 0.26839(17) 0.0242(6) Uani 1 1 d . . . . .
H29 H 0.865023 0.735729 0.212503 0.029 Uiso 1 1 calc R U . . .
C30 C 0.7665(2) 0.75547(16) 0.31261(16) 0.0193(6) Uani 1 1 d . . . . .
H30 H 0.704615 0.788424 0.286444 0.023 Uiso 1 1 calc R U . . .
Cl1 Cl 0.14459(8) 0.94788(5) 0.54927(6) 0.0448(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11300(8) 0.83807(5) 0.40948(5) 0.0423(2) Uani 1 1 d . . . . .
C015 C 0.2014(3) 0.91931(18) 0.45411(19) 0.0320(7) Uani 1 1 d . . . . .
H01A H 0.290392 0.903814 0.462296 0.038 Uiso 1 1 calc R U . . .
H01B H 0.196053 0.964994 0.416710 0.038 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 P2 2.2796(7) . ?
Pd1 N1 2.0756(19) . ?
Pd1 N2 2.251(2) . ?
Pd1 C7 1.983(2) . ?
S1 O2 1.4390(18) . ?
S1 O3 1.4449(19) . ?
S1 N1 1.587(2) . ?
S1 C8 1.791(3) . ?
P2 C13 1.828(3) . ?
P2 C19 1.823(2) . ?
P2 C25 1.821(2) . ?
O1 C7 1.214(3) . ?
N1 C6 1.409(3) . ?
N2 C8 1.335(3) . ?
N2 C9 1.339(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.396(4) . ?
C1 C7 1.500(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(3) . ?
C8 C12 1.382(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 C18 1.389(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(3) . ?
C19 C24 1.393(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(3) . ?
C25 C30 1.390(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9300 . ?
Cl1 C015 1.758(3) . ?
Cl2 C015 1.764(3) . ?
C015 H01A 0.9700 . ?
C015 H01B 0.9700 . ?

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 P2 172.15(6) . . ?
N1 Pd1 N2 80.25(8) . . ?
N2 Pd1 P2 106.95(5) . . ?
C7 Pd1 P2 89.28(7) . . ?
C7 Pd1 N1 84.18(9) . . ?
C7 Pd1 N2 161.20(9) . . ?
O2 S1 O3 114.46(12) . . ?
O2 S1 N1 113.16(12) . . ?
O2 S1 C8 106.71(11) . . ?
O3 S1 N1 113.71(11) . . ?
O3 S1 C8 106.68(11) . . ?
N1 S1 C8 100.66(11) . . ?
C13 P2 Pd1 112.47(8) . . ?
C19 P2 Pd1 115.58(8) . . ?
C19 P2 C13 108.03(11) . . ?
C25 P2 Pd1 113.04(8) . . ?
C25 P2 C13 104.91(11) . . ?
C25 P2 C19 101.78(11) . . ?
S1 N1 Pd1 118.12(11) . . ?
C6 N1 Pd1 111.71(16) . . ?
C6 N1 S1 117.90(16) . . ?
C8 N2 Pd1 113.69(16) . . ?
C8 N2 C9 116.7(2) . . ?
C9 N2 Pd1 129.55(17) . . ?
C2 C1 C7 121.4(2) . . ?
C6 C1 C2 120.4(2) . . ?
C6 C1 C7 118.2(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 115.9(2) . . ?
C1 C6 C5 119.4(2) . . ?
C5 C6 N1 124.7(2) . . ?
O1 C7 Pd1 128.57(18) . . ?
O1 C7 C1 121.4(2) . . ?
C1 C7 Pd1 110.01(17) . . ?
N2 C8 S1 119.13(19) . . ?
N2 C8 C12 124.0(2) . . ?
C12 C8 S1 116.82(19) . . ?
N2 C9 H9 118.4 . . ?
N2 C9 C10 123.2(2) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(3) . . ?
C12 C11 H11 120.6 . . ?
C8 C12 C11 118.2(2) . . ?
C8 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 P2 124.30(19) . . ?
C14 C13 C18 118.4(2) . . ?
C18 C13 P2 117.27(19) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P2 121.00(19) . . ?
C20 C19 C24 118.9(2) . . ?
C24 C19 P2 119.87(19) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 P2 117.56(18) . . ?
C30 C25 P2 123.06(19) . . ?
C30 C25 C26 118.7(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
Cl1 C015 Cl2 111.49(16) . . ?
Cl1 C015 H01A 109.3 . . ?
Cl1 C015 H01B 109.3 . . ?
Cl2 C015 H01A 109.3 . . ?
Cl2 C015 H01B 109.3 . . ?
H01A C015 H01B 108.0 . . ?

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 P2 C13 C14 144.3(2) . . . . ?
Pd1 P2 C13 C18 -36.3(2) . . . . ?
Pd1 P2 C19 C20 168.81(17) . . . . ?
Pd1 P2 C19 C24 -6.1(2) . . . . ?
Pd1 P2 C25 C26 -77.5(2) . . . . ?
Pd1 P2 C25 C30 92.8(2) . . . . ?
Pd1 N1 C6 C1 -0.3(3) . . . . ?
Pd1 N1 C6 C5 -179.73(18) . . . . ?
Pd1 N2 C8 S1 -1.5(2) . . . . ?
Pd1 N2 C8 C12 174.9(2) . . . . ?
Pd1 N2 C9 C10 -174.30(19) . . . . ?
S1 N1 C6 C1 -142.05(18) . . . . ?
S1 N1 C6 C5 38.6(3) . . . . ?
S1 C8 C12 C11 177.0(2) . . . . ?
P2 C13 C14 C15 178.5(2) . . . . ?
P2 C13 C18 C17 -177.7(2) . . . . ?
P2 C19 C20 C21 -177.5(2) . . . . ?
P2 C19 C24 C23 176.35(19) . . . . ?
P2 C25 C26 C27 169.73(19) . . . . ?
P2 C25 C30 C29 -168.6(2) . . . . ?
O2 S1 N1 Pd1 -83.40(14) . . . . ?
O2 S1 N1 C6 55.8(2) . . . . ?
O2 S1 C8 N2 101.3(2) . . . . ?
O2 S1 C8 C12 -75.3(2) . . . . ?
O3 S1 N1 Pd1 143.79(12) . . . . ?
O3 S1 N1 C6 -77.0(2) . . . . ?
O3 S1 C8 N2 -135.92(19) . . . . ?
O3 S1 C8 C12 47.4(2) . . . . ?
N1 S1 C8 N2 -17.0(2) . . . . ?
N1 S1 C8 C12 166.3(2) . . . . ?
N2 C8 C12 C11 0.6(4) . . . . ?
N2 C9 C10 C11 -0.5(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C1 C6 N1 178.5(2) . . . . ?
C2 C1 C6 C5 -2.1(3) . . . . ?
C2 C1 C7 Pd1 -177.90(19) . . . . ?
C2 C1 C7 O1 0.8(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 N1 -179.6(2) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C6 C1 C7 Pd1 0.9(3) . . . . ?
C6 C1 C7 O1 179.6(2) . . . . ?
C7 C1 C2 C3 -179.9(2) . . . . ?
C7 C1 C6 N1 -0.4(3) . . . . ?
C7 C1 C6 C5 179.0(2) . . . . ?
C8 S1 N1 Pd1 30.11(14) . . . . ?
C8 S1 N1 C6 169.35(18) . . . . ?
C8 N2 C9 C10 2.0(4) . . . . ?
C9 N2 C8 S1 -178.45(19) . . . . ?
C9 N2 C8 C12 -2.1(4) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 C8 1.0(4) . . . . ?
C13 P2 C19 C20 -64.2(2) . . . . ?
C13 P2 C19 C24 120.9(2) . . . . ?
C13 P2 C25 C26 159.61(19) . . . . ?
C13 P2 C25 C30 -30.0(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C13 C18 C17 1.7(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C13 -1.4(4) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
C19 P2 C13 C14 15.6(3) . . . . ?
C19 P2 C13 C18 -165.08(19) . . . . ?
C19 P2 C25 C26 47.1(2) . . . . ?
C19 P2 C25 C30 -142.5(2) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C21 C22 C23 C24 -2.3(4) . . . . ?
C22 C23 C24 C19 1.1(4) . . . . ?
C24 C19 C20 C21 -2.5(4) . . . . ?
C25 P2 C13 C14 -92.4(2) . . . . ?
C25 P2 C13 C18 86.9(2) . . . . ?
C25 P2 C19 C20 45.9(2) . . . . ?
C25 P2 C19 C24 -129.0(2) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C25 C30 C29 1.6(4) . . . . ?
C26 C27 C28 C29 2.1(4) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C28 C29 C30 C25 -0.3(4) . . . . ?
C30 C25 C26 C27 -1.0(4) . . . . ?

_olex2_date_sample_data_collection 2020-11-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.369
_oxdiff_exptl_absorpt_empirical_full_min 0.751
