# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_190625a_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1955170'
loop_
_audit_author_name
_audit_author_address
'Kangkang Li'
; Changchun Institute Of Applied Chemistry, Chinese Academy Of Sciences
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 Cl N O3 P2 Pd'
_chemical_formula_sum            'C35 H32 Cl N O3 P2 Pd'
_chemical_formula_weight         718.40
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   11.0648(4)
_cell_length_b                   12.5473(5)
_cell_length_c                   15.4261(5)
_cell_angle_alpha                78.2720(10)
_cell_angle_beta                 71.1550(10)
_cell_angle_gamma                88.7090(10)
_cell_volume                     1982.39(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    173
_cell_measurement_theta_max      58.877
_cell_measurement_theta_min      3.094
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.295
_exptl_absorpt_coefficient_mu    5.393
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13025
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        58.946
_diffrn_reflns_theta_max         58.946
_diffrn_reflns_theta_min         3.094
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5255
_reflns_number_total             5418
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+7.1774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H35A,H35B,H35C} of C35
 At 1.5 times of:
  {H22A,H22B,H22C} of C22, {H15A,H15B,H15C} of C15
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C20(H20), C11(H11), C4(H4), C17(H17), C10(H10), C30(H30), C7(H7),
 C19(H19), C24(H24), C2(H2), C3(H3), C31(H31), C12(H12), C18(H18), C1(H1),
 C32(H32), C28(H28), C34(H34), C26(H26), C25(H25), C33(H33), C27(H27)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.45116(3) 0.49621(2) 0.76578(2) 0.01595(14) Uani 1 1 d . . . . .
P2 P 0.62595(10) 0.60104(8) 0.68754(7) 0.0150(2) Uani 1 1 d . . . . .
Cl1 Cl 0.25502(10) 0.39669(9) 0.84987(7) 0.0252(3) Uani 1 1 d . . . . .
P1 P 0.34507(10) 0.74003(9) 0.73750(7) 0.0167(3) Uani 1 1 d . . . . .
O1 O 0.3568(3) 0.6339(2) 0.7060(2) 0.0201(7) Uani 1 1 d . . . . .
O3 O 0.6565(3) 0.4428(2) 0.5681(2) 0.0254(7) Uani 1 1 d . . . . .
O2 O 0.6821(3) 0.5667(3) 0.8617(2) 0.0292(8) Uani 1 1 d . . . . .
N1 N 0.4907(3) 0.7936(3) 0.7229(2) 0.0164(8) Uani 1 1 d . . . . .
C14 C 0.6631(4) 0.5439(4) 0.5149(3) 0.0189(9) Uani 1 1 d . . . . .
C35 C 0.5527(4) 0.3691(3) 0.8077(3) 0.0199(9) Uani 1 1 d . . . . .
H35A H 0.638189 0.372829 0.761353 0.024 Uiso 1 1 calc GR . . . .
H35B H 0.508249 0.300071 0.813487 0.024 Uiso 1 1 calc GR . . . .
H35C H 0.560223 0.373681 0.868480 0.024 Uiso 1 1 calc GR . . . .
C8 C 0.6062(4) 0.7371(3) 0.7123(3) 0.0165(9) Uani 1 1 d . . . . .
C29 C 0.2509(4) 0.7280(4) 0.8576(3) 0.0211(10) Uani 1 1 d . . . . .
C13 C 0.6783(4) 0.5653(4) 0.4194(3) 0.0226(10) Uani 1 1 d . . . . .
H13 H 0.679159 0.507069 0.388242 0.027 Uiso 1 1 calc R . . . .
C5 C 0.5177(4) 0.9008(3) 0.7316(3) 0.0194(10) Uani 1 1 d . . . . .
C9 C 0.6582(4) 0.6306(4) 0.5608(3) 0.0180(9) Uani 1 1 d . . . . .
C20 C 0.9081(5) 0.5313(4) 0.8038(4) 0.0300(11) Uani 1 1 d . . . . .
H20 H 0.915428 0.520030 0.864634 0.036 Uiso 1 1 calc R . . . .
C21 C 0.7911(4) 0.5555(4) 0.7920(3) 0.0235(10) Uani 1 1 d . . . . .
C11 C 0.6904(5) 0.7582(4) 0.4143(3) 0.0275(11) Uani 1 1 d . . . . .
H11 H 0.700540 0.831112 0.379682 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4387(5) 0.9882(4) 0.7434(4) 0.0274(11) Uani 1 1 d . . . . .
H4 H 0.351973 0.982485 0.746228 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2804(4) 0.8375(4) 0.6647(3) 0.0206(10) Uani 1 1 d . . . . .
C16 C 0.7796(4) 0.5717(3) 0.7023(3) 0.0180(9) Uani 1 1 d . . . . .
C6 C 0.6453(4) 0.9076(4) 0.7279(3) 0.0206(10) Uani 1 1 d . . . . .
C17 C 0.8884(4) 0.5649(4) 0.6264(3) 0.0222(10) Uani 1 1 d . . . . .
H17 H 0.882366 0.577077 0.565136 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6738(4) 0.7372(4) 0.5084(3) 0.0207(10) Uani 1 1 d . . . . .
H10 H 0.672899 0.796262 0.538471 0.025 Uiso 1 1 calc R . . . .
C30 C 0.1365(5) 0.6688(4) 0.8882(4) 0.0330(12) Uani 1 1 d . . . . .
H30 H 0.113606 0.633511 0.846323 0.040 Uiso 1 1 calc R . . . .
C7 C 0.6987(4) 0.8040(4) 0.7149(3) 0.0206(10) Uani 1 1 d . . . . .
H7 H 0.784312 0.785726 0.709155 0.025 Uiso 1 1 calc R . . . .
C19 C 1.0142(5) 0.5235(4) 0.7286(4) 0.0310(11) Uani 1 1 d . . . . .
H19 H 1.093882 0.506290 0.737658 0.037 Uiso 1 1 calc R . . . .
C24 C 0.3531(5) 0.8718(4) 0.5709(3) 0.0275(11) Uani 1 1 d . . . . .
H24 H 0.437239 0.847120 0.548908 0.033 Uiso 1 1 calc R . . . .
C2 C 0.6191(5) 1.0916(4) 0.7471(4) 0.0319(12) Uani 1 1 d . . . . .
H2 H 0.652388 1.157911 0.752945 0.038 Uiso 1 1 calc R . . . .
C3 C 0.4910(5) 1.0833(4) 0.7507(4) 0.0319(12) Uani 1 1 d . . . . .
H3 H 0.439356 1.144467 0.758442 0.038 Uiso 1 1 calc R . . . .
C31 C 0.0542(5) 0.6596(5) 0.9787(4) 0.0366(12) Uani 1 1 d . . . . .
H31 H -0.025458 0.619799 0.998774 0.044 Uiso 1 1 calc R . . . .
C12 C 0.6921(5) 0.6722(4) 0.3706(3) 0.0288(11) Uani 1 1 d . . . . .
H12 H 0.702974 0.686800 0.305618 0.035 Uiso 1 1 calc R . . . .
C18 C 1.0043(5) 0.5408(4) 0.6393(4) 0.0290(11) Uani 1 1 d . . . . .
H18 H 1.077413 0.535934 0.587204 0.035 Uiso 1 1 calc R . . . .
C1 C 0.6963(5) 1.0058(4) 0.7352(4) 0.0285(11) Uani 1 1 d . . . . .
H1 H 0.783146 1.012208 0.731912 0.034 Uiso 1 1 calc R . . . .
C32 C 0.0889(6) 0.7087(5) 1.0389(4) 0.0431(14) Uani 1 1 d . . . . .
H32 H 0.032452 0.703865 1.100943 0.052 Uiso 1 1 calc R . . . .
C28 C 0.1584(5) 0.8762(5) 0.6961(4) 0.0397(13) Uani 1 1 d . . . . .
H28 H 0.107879 0.855642 0.760168 0.048 Uiso 1 1 calc R . . . .
C15 C 0.6493(5) 0.3508(4) 0.5273(4) 0.0286(11) Uani 1 1 d . . . . .
H15A H 0.730374 0.346415 0.478050 0.043 Uiso 1 1 calc GR . . . .
H15B H 0.579822 0.359504 0.500286 0.043 Uiso 1 1 calc GR . . . .
H15C H 0.632604 0.283907 0.575743 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.2854(6) 0.7747(5) 0.9202(4) 0.0422(14) Uani 1 1 d . . . . .
H34 H 0.365259 0.813976 0.901082 0.051 Uiso 1 1 calc R . . . .
C22 C 0.6859(7) 0.5478(7) 0.9553(4) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.749863 0.598183 0.958754 0.092 Uiso 1 1 calc GR . . . .
H22B H 0.708775 0.472613 0.973439 0.092 Uiso 1 1 calc GR . . . .
H22C H 0.601747 0.559735 0.997990 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.1833(6) 0.9762(5) 0.5421(4) 0.0414(14) Uani 1 1 d . . . . .
H26 H 0.149135 1.023254 0.500087 0.050 Uiso 1 1 calc R . . . .
C25 C 0.3056(5) 0.9407(4) 0.5094(4) 0.0329(12) Uani 1 1 d . . . . .
H25 H 0.356164 0.963484 0.445532 0.039 Uiso 1 1 calc R . . . .
C33 C 0.2036(7) 0.7643(6) 1.0108(4) 0.0569(19) Uani 1 1 d . . . . .
H33 H 0.227609 0.796321 1.053905 0.068 Uiso 1 1 calc R . . . .
C27 C 0.1112(6) 0.9445(5) 0.6338(4) 0.0477(16) Uani 1 1 d . . . . .
H27 H 0.027273 0.969802 0.655191 0.057 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 P2 2.2110(11) . ?
Pd1 Cl1 2.3657(11) . ?
Pd1 O1 2.195(3) . ?
Pd1 C35 2.048(4) . ?
P2 C8 1.817(4) . ?
P2 C9 1.830(4) . ?
P2 C16 1.807(4) . ?
P1 O1 1.497(3) . ?
P1 N1 1.689(4) . ?
P1 C29 1.785(4) . ?
P1 C23 1.786(5) . ?
O3 C14 1.353(6) . ?
O3 C15 1.438(5) . ?
O2 C21 1.359(6) . ?
O2 C22 1.431(7) . ?
N1 C8 1.425(6) . ?
N1 C5 1.427(6) . ?
C14 C13 1.398(7) . ?
C14 C9 1.405(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C8 C7 1.354(6) . ?
C29 C30 1.376(7) . ?
C29 C34 1.379(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(7) . ?
C5 C4 1.390(7) . ?
C5 C6 1.398(6) . ?
C9 C10 1.397(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C20 C19 1.376(7) . ?
C21 C16 1.404(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.372(7) . ?
C11 C12 1.380(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(7) . ?
C23 C24 1.391(7) . ?
C23 C28 1.392(7) . ?
C16 C17 1.397(6) . ?
C6 C7 1.440(6) . ?
C6 C1 1.406(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(7) . ?
C10 H10 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.383(7) . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.389(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(8) . ?
C2 C1 1.364(7) . ?
C3 H3 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.364(8) . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C1 H1 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.359(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.379(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.382(8) . ?
C26 C27 1.362(8) . ?
C25 H25 0.9500 . ?
C33 H33 0.9500 . ?
C27 H27 0.9500 . ?

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
P2 Pd1 Cl1 175.49(4) . . ?
O1 Pd1 P2 83.24(8) . . ?
O1 Pd1 Cl1 92.70(8) . . ?
C35 Pd1 P2 92.68(13) . . ?
C35 Pd1 Cl1 91.52(13) . . ?
C35 Pd1 O1 173.99(14) . . ?
C8 P2 Pd1 110.95(14) . . ?
C8 P2 C9 101.22(19) . . ?
C9 P2 Pd1 113.13(14) . . ?
C16 P2 Pd1 123.30(15) . . ?
C16 P2 C8 100.59(19) . . ?
C16 P2 C9 104.9(2) . . ?
O1 P1 N1 110.61(17) . . ?
O1 P1 C29 113.1(2) . . ?
O1 P1 C23 109.72(19) . . ?
N1 P1 C29 107.7(2) . . ?
N1 P1 C23 105.13(19) . . ?
C29 P1 C23 110.2(2) . . ?
P1 O1 Pd1 122.14(17) . . ?
C14 O3 C15 118.2(4) . . ?
C21 O2 C22 118.1(4) . . ?
C8 N1 P1 126.9(3) . . ?
C8 N1 C5 106.7(3) . . ?
C5 N1 P1 125.9(3) . . ?
O3 C14 C13 124.3(4) . . ?
O3 C14 C9 115.8(4) . . ?
C13 C14 C9 119.9(4) . . ?
Pd1 C35 H35A 109.5 . . ?
Pd1 C35 H35B 109.5 . . ?
Pd1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C8 P2 123.8(3) . . ?
C7 C8 P2 126.5(3) . . ?
C7 C8 N1 109.4(4) . . ?
C30 C29 P1 117.0(4) . . ?
C30 C29 C34 118.8(4) . . ?
C34 C29 P1 124.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C4 C5 N1 130.1(4) . . ?
C4 C5 C6 122.0(4) . . ?
C6 C5 N1 107.9(4) . . ?
C14 C9 P2 119.2(3) . . ?
C10 C9 P2 122.0(3) . . ?
C10 C9 C14 118.7(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
O2 C21 C20 125.1(4) . . ?
O2 C21 C16 115.1(4) . . ?
C20 C21 C16 119.8(4) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.5(5) . . ?
C3 C4 H4 121.2 . . ?
C24 C23 P1 118.2(3) . . ?
C24 C23 C28 118.6(4) . . ?
C28 C23 P1 123.1(4) . . ?
C21 C16 P2 119.6(3) . . ?
C17 C16 P2 121.7(3) . . ?
C17 C16 C21 118.7(4) . . ?
C5 C6 C7 107.5(4) . . ?
C5 C6 C1 119.4(4) . . ?
C1 C6 C7 133.1(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.1(5) . . ?
C31 C30 H30 119.4 . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(5) . . ?
C25 C24 H24 119.4 . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(4) . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.2 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C6 C1 H1 120.5 . . ?
C2 C1 C6 118.9(5) . . ?
C2 C1 H1 120.5 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.7(5) . . ?
C27 C28 H28 120.1 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.6(5) . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 H27 119.6 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.000 0.000 615 198 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_191024pd7_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1962725'
loop_
_audit_author_name
_audit_author_address
'Kangkang Li'
; Changchun Institute Of Applied Chemistry, Chinese Academy Of Sciences
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H34 Cl N3 O3 P2 Pd, C H Cl3'
_chemical_formula_sum            'C28 H35 Cl4 N3 O3 P2 Pd'
_chemical_formula_weight         771.73
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   11.2563(6)
_cell_length_b                   12.7674(7)
_cell_length_c                   14.3032(8)
_cell_angle_alpha                67.146(2)
_cell_angle_beta                 74.271(2)
_cell_angle_gamma                78.535(2)
_cell_volume                     1813.12(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8804
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.010
_cell_measurement_theta_min      3.778
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    7.930
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1038 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.6949.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10880
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        59.010
_diffrn_reflns_theta_max         59.010
_diffrn_reflns_theta_min         3.778
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4789
_reflns_number_total             5023
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.040
_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)+(0.0731P)²+11.6171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C0, Cl1}
{Cl0, C0'}
3. Uiso/Uaniso restraints and constraints
Pd1 \\sim C0 \\sim Cl0 \\sim C0' \\sim Cl1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C0) = Uanis(Cl1)
Uanis(Cl0) = Uanis(C0')
4. Others
 Sof(C0')=Sof(H0'A)=Sof(H0'B)=Sof(H0'C)=Sof(Cl1)=1-FVAR(1)
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(Cl0)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C0AA(H0AA)
5.b Me refined with riding coordinates:
 C0(H0A,H0B,H0C), C0'(H0'A,H0'B,H0'C), C00Q(H00A,H00B,H00C), C00V(H00D,H00E,
 H00F), C00Z(H00H,H00I,H00M), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F),
 C012(H01G,H01H,H01I)
5.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00K(H00K), C00L(H00L), C00O(H00O), C00P(H00P),
 C00R(H00R), C00T(H00T), C00W(H00W), C00X(H00X), C00Y(H00Y), C013(H013),
 C014(H014)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.20831(4) 0.22532(3) 0.98044(3) 0.02706(18) Uani 1 1 d . U . . .
P2 P 1.36279(13) 0.30826(12) 0.85626(11) 0.0253(3) Uani 1 1 d . . . . .
P1 P 1.14335(14) 0.21781(13) 0.78139(12) 0.0287(4) Uani 1 1 d . . . . .
C0 C 1.03678(14) 0.13514(14) 1.10320(12) 0.0331(6) Uani 0.146(8) 1 d . U P A 1
H0A H 1.005635 0.089486 1.075266 0.050 Uiso 0.146(8) 1 calc R . P A 1
H0B H 1.062877 0.085261 1.167757 0.050 Uiso 0.146(8) 1 calc R . P A 1
H0C H 0.970870 0.193373 1.117358 0.050 Uiso 0.146(8) 1 calc R . P A 1
C28 Cl 1.2249(4) 0.3026(3) 1.0861(3) 0.0248(14) Uani 0.146(8) 1 d . U P A 1
Cl5 C 1.2249(4) 0.3026(3) 1.0861(3) 0.0248(14) Uani 0.854(8) 1 d . U P A 2
H0'A H 1.162196 0.276973 1.150573 0.037 Uiso 0.854(8) 1 calc R . P A 2
H0'B H 1.307865 0.279855 1.101714 0.037 Uiso 0.854(8) 1 calc R . P A 2
H0'C H 1.212274 0.385997 1.053922 0.037 Uiso 0.854(8) 1 calc R . P A 2
Cl4 Cl 1.03678(14) 0.13514(14) 1.10320(12) 0.0331(6) Uani 0.854(8) 1 d . U P A
2
O1 O 1.2067(4) 0.1495(3) 0.8691(3) 0.0307(9) Uani 1 1 d . . . . .
O3 O 1.5194(4) 0.1677(3) 1.0021(3) 0.0345(10) Uani 1 1 d . . . . .
O2 O 1.2230(4) 0.5194(4) 0.8666(4) 0.0455(12) Uani 1 1 d . . . . .
N2 N 1.1356(5) 0.1387(5) 0.7186(4) 0.0391(13) Uani 1 1 d . . . . .
N1 N 1.2303(5) 0.3268(4) 0.7034(4) 0.0306(11) Uani 1 1 d . . . . .
C8 C 1.3170(5) 0.3693(5) 0.7317(5) 0.0265(13) Uani 1 1 d . . . . .
N3 N 1.0047(5) 0.2811(5) 0.8062(4) 0.0368(13) Uani 1 1 d . . . . .
C21 C 1.5603(5) 0.1435(5) 0.9137(5) 0.0277(13) Uani 1 1 d . . . . .
C9 C 1.4244(6) 0.4282(5) 0.8577(5) 0.0307(14) Uani 1 1 d . . . . .
C20 C 1.6583(6) 0.0628(5) 0.8980(5) 0.0351(15) Uani 1 1 d . . . . .
H00G H 1.701510 0.019234 0.951786 0.042 Uiso 1 1 calc R . . . .
C6 C 1.3018(6) 0.4851(5) 0.5693(5) 0.0339(14) Uani 1 1 d . . . . .
C16 C 1.4959(5) 0.2071(5) 0.8335(5) 0.0268(13) Uani 1 1 d . . . . .
C7 C 1.3595(6) 0.4623(5) 0.6528(5) 0.0341(14) Uani 1 1 d . . . . .
H00J H 1.418698 0.505843 0.652983 0.041 Uiso 1 1 calc R . . . .
C17 C 1.5329(6) 0.1875(5) 0.7396(5) 0.0292(13) Uani 1 1 d . . . . .
H00K H 1.489966 0.229821 0.685327 0.035 Uiso 1 1 calc R . . . .
C10 C 1.5490(6) 0.4278(5) 0.8527(5) 0.0359(15) Uani 1 1 d . . . . .
H00L H 1.605862 0.364260 0.845374 0.043 Uiso 1 1 calc R . . . .
C14 C 1.3423(7) 0.5234(5) 0.8662(5) 0.0383(15) Uani 1 1 d . . . . .
C5 C 1.2214(6) 0.4009(6) 0.6017(5) 0.0376(15) Uani 1 1 d . . . . .
C18 C 1.6309(6) 0.1076(6) 0.7252(5) 0.0400(16) Uani 1 1 d . . . . .
H00O H 1.655482 0.095215 0.660968 0.048 Uiso 1 1 calc R . . . .
C19 C 1.6934(6) 0.0455(6) 0.8038(5) 0.0390(16) Uani 1 1 d . . . . .
H00P H 1.761007 -0.009501 0.793473 0.047 Uiso 1 1 calc R . . . .
C22 C 1.5815(7) 0.1046(6) 1.0852(5) 0.0390(16) Uani 1 1 d . . . . .
H00A H 1.543621 0.129765 1.144226 0.059 Uiso 1 1 calc R . . . .
H00B H 1.574237 0.022917 1.106282 0.059 Uiso 1 1 calc R . . . .
H00C H 1.669370 0.117581 1.062078 0.059 Uiso 1 1 calc R . . . .
C1 C 1.3098(7) 0.5708(6) 0.4703(5) 0.0469(18) Uani 1 1 d . . . . .
H00R H 1.362461 0.629490 0.448163 0.056 Uiso 1 1 calc R . . . .
C11 C 1.5918(7) 0.5197(6) 0.8583(6) 0.0486(18) Uani 1 1 d . . . . .
H00T H 1.677384 0.518799 0.855114 0.058 Uiso 1 1 calc R . . . .
C25 C 0.9055(6) 0.2078(7) 0.8752(6) 0.0505(19) Uani 1 1 d . . . . .
H00D H 0.923433 0.133479 0.866499 0.076 Uiso 1 1 calc R . . . .
H00E H 0.901812 0.196916 0.947647 0.076 Uiso 1 1 calc R . . . .
H00F H 0.825525 0.244750 0.857282 0.076 Uiso 1 1 calc R . . . .
C12 C 1.5109(8) 0.6104(6) 0.8684(7) 0.056(2) Uani 1 1 d . . . . .
H00W H 1.540392 0.672462 0.873268 0.068 Uiso 1 1 calc R . . . .
C13 C 1.3880(8) 0.6148(6) 0.8716(6) 0.051(2) Uani 1 1 d . . . . .
H00X H 1.333182 0.679892 0.877555 0.061 Uiso 1 1 calc R . . . .
C2 C 1.2399(8) 0.5681(7) 0.4060(6) 0.059(2) Uani 1 1 d . . . . .
H00Y H 1.246100 0.623793 0.338046 0.071 Uiso 1 1 calc R . . . .
C24 C 1.0312(7) 0.1413(7) 0.6736(6) 0.0495(19) Uani 1 1 d . . . . .
H00H H 0.970480 0.206726 0.677979 0.074 Uiso 1 1 calc R . . . .
H00I H 1.062218 0.148294 0.600670 0.074 Uiso 1 1 calc R . . . .
H00M H 0.991603 0.070430 0.712249 0.074 Uiso 1 1 calc R . . . .
C23 C 1.2321(8) 0.0437(7) 0.7160(6) 0.0524(19) Uani 1 1 d . . . . .
H01A H 1.298146 0.047395 0.747026 0.079 Uiso 1 1 calc R . . . .
H01B H 1.196139 -0.028905 0.755408 0.079 Uiso 1 1 calc R . . . .
H01C H 1.266754 0.048959 0.643829 0.079 Uiso 1 1 calc R . . . .
C26 C 0.9851(7) 0.3941(6) 0.8143(6) 0.0514(19) Uani 1 1 d . . . . .
H01D H 1.053245 0.438467 0.767139 0.077 Uiso 1 1 calc R . . . .
H01E H 0.906308 0.433683 0.795486 0.077 Uiso 1 1 calc R . . . .
H01F H 0.982595 0.385849 0.885852 0.077 Uiso 1 1 calc R . . . .
C15 C 1.1334(9) 0.6099(8) 0.8838(9) 0.075(3) Uani 1 1 d . . . . .
H01G H 1.051397 0.596487 0.882154 0.113 Uiso 1 1 calc R . . . .
H01H H 1.131143 0.612695 0.951835 0.113 Uiso 1 1 calc R . . . .
H01I H 1.156136 0.682765 0.829431 0.113 Uiso 1 1 calc R . . . .
C3 C 1.1612(10) 0.4849(9) 0.4400(6) 0.076(3) Uani 1 1 d . . . . .
H013 H 1.112672 0.485520 0.394788 0.091 Uiso 1 1 calc R . . . .
C4 C 1.1500(9) 0.4010(8) 0.5367(7) 0.069(3) Uani 1 1 d . . . . .
H014 H 1.094734 0.344580 0.558447 0.083 Uiso 1 1 calc R . . . .
Cl3 Cl 0.8785(8) 0.9133(8) 0.6063(5) 0.287(5) Uani 1 1 d . . . . .
Cl1 Cl 0.9875(12) 0.6922(5) 0.6375(5) 0.319(6) Uani 1 1 d . . . . .
Cl2 Cl 1.1327(10) 0.8406(11) 0.6018(7) 0.310(5) Uani 1 1 d . . . . .
C27 C 0.9822(13) 0.8135(13) 0.6589(10) 0.112(5) Uani 1 1 d . . . . .
H0AA H 0.966168 0.797953 0.735130 0.134 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 P2 2.2128(15) . ?
Pd1 C0 2.3689(16) . ?
Pd1 C28 2.163(4) . ?
Pd1 Cl5 2.163(4) . ?
Pd1 Cl4 2.3689(16) . ?
Pd1 O1 2.166(4) . ?
P2 C8 1.819(6) . ?
P2 C9 1.811(6) . ?
P2 C16 1.820(6) . ?
P1 O1 1.494(4) . ?
P1 N2 1.618(6) . ?
P1 N1 1.698(5) . ?
P1 N3 1.623(5) . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
Cl5 H0'A 0.9800 . ?
Cl5 H0'B 0.9800 . ?
Cl5 H0'C 0.9800 . ?
O3 C21 1.355(7) . ?
O3 C22 1.426(7) . ?
O2 C14 1.353(8) . ?
O2 C15 1.427(9) . ?
N2 C24 1.474(9) . ?
N2 C23 1.464(10) . ?
N1 C8 1.416(8) . ?
N1 C5 1.412(8) . ?
C8 C7 1.343(9) . ?
N3 C25 1.482(9) . ?
N3 C26 1.461(9) . ?
C21 C20 1.386(9) . ?
C21 C16 1.413(8) . ?
C9 C10 1.384(9) . ?
C9 C14 1.397(9) . ?
C20 H00G 0.9500 . ?
C20 C19 1.387(10) . ?
C6 C7 1.416(9) . ?
C6 C5 1.400(9) . ?
C6 C1 1.407(9) . ?
C16 C17 1.398(9) . ?
C7 H00J 0.9500 . ?
C17 H00K 0.9500 . ?
C17 C18 1.376(9) . ?
C10 H00L 0.9500 . ?
C10 C11 1.390(9) . ?
C14 C13 1.401(10) . ?
C5 C4 1.383(10) . ?
C18 H00O 0.9500 . ?
C18 C19 1.380(10) . ?
C19 H00P 0.9500 . ?
C22 H00A 0.9800 . ?
C22 H00B 0.9800 . ?
C22 H00C 0.9800 . ?
C1 H00R 0.9500 . ?
C1 C2 1.376(11) . ?
C11 H00T 0.9500 . ?
C11 C12 1.353(11) . ?
C25 H00D 0.9800 . ?
C25 H00E 0.9800 . ?
C25 H00F 0.9800 . ?
C12 H00W 0.9500 . ?
C12 C13 1.362(12) . ?
C13 H00X 0.9500 . ?
C2 H00Y 0.9500 . ?
C2 C3 1.374(12) . ?
C24 H00H 0.9800 . ?
C24 H00I 0.9800 . ?
C24 H00M 0.9800 . ?
C23 H01A 0.9800 . ?
C23 H01B 0.9800 . ?
C23 H01C 0.9800 . ?
C26 H01D 0.9800 . ?
C26 H01E 0.9800 . ?
C26 H01F 0.9800 . ?
C15 H01G 0.9800 . ?
C15 H01H 0.9800 . ?
C15 H01I 0.9800 . ?
C3 H013 0.9500 . ?
C3 C4 1.373(11) . ?
C4 H014 0.9500 . ?
Cl3 C27 1.641(14) . ?
Cl1 C27 1.679(15) . ?
Cl2 C27 1.708(16) . ?
C27 H0AA 1.0000 . ?

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
P2 Pd1 C0 175.52(6) . . ?
P2 Pd1 Cl4 175.52(6) . . ?
C28 Pd1 P2 94.44(11) . . ?
C28 Pd1 C0 89.66(11) . . ?
C28 Pd1 O1 175.55(15) . . ?
Cl5 Pd1 P2 94.44(11) . . ?
Cl5 Pd1 Cl4 89.66(11) . . ?
Cl5 Pd1 O1 175.55(15) . . ?
O1 Pd1 P2 81.54(11) . . ?
O1 Pd1 C0 94.42(11) . . ?
O1 Pd1 Cl4 94.42(11) . . ?
C8 P2 Pd1 110.24(19) . . ?
C8 P2 C16 102.5(3) . . ?
C9 P2 Pd1 121.5(2) . . ?
C9 P2 C8 101.2(3) . . ?
C9 P2 C16 106.3(3) . . ?
C16 P2 Pd1 112.91(19) . . ?
O1 P1 N2 110.1(3) . . ?
O1 P1 N1 106.3(2) . . ?
O1 P1 N3 119.0(3) . . ?
N2 P1 N1 110.7(3) . . ?
N2 P1 N3 106.5(3) . . ?
N3 P1 N1 104.0(3) . . ?
Pd1 C0 H0A 109.5 . . ?
Pd1 C0 H0B 109.5 . . ?
Pd1 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
Pd1 Cl5 H0'A 109.5 . . ?
Pd1 Cl5 H0'B 109.5 . . ?
Pd1 Cl5 H0'C 109.5 . . ?
H0'A Cl5 H0'B 109.5 . . ?
H0'A Cl5 H0'C 109.5 . . ?
H0'B Cl5 H0'C 109.5 . . ?
P1 O1 Pd1 118.6(2) . . ?
C21 O3 C22 117.3(5) . . ?
C14 O2 C15 118.0(6) . . ?
C24 N2 P1 126.7(5) . . ?
C23 N2 P1 118.8(5) . . ?
C23 N2 C24 114.0(6) . . ?
C8 N1 P1 126.5(4) . . ?
C5 N1 P1 127.1(4) . . ?
C5 N1 C8 106.1(5) . . ?
N1 C8 P2 125.3(4) . . ?
C7 C8 P2 125.1(5) . . ?
C7 C8 N1 109.6(5) . . ?
C25 N3 P1 117.4(5) . . ?
C26 N3 P1 121.3(5) . . ?
C26 N3 C25 113.1(6) . . ?
O3 C21 C20 125.0(5) . . ?
O3 C21 C16 115.7(5) . . ?
C20 C21 C16 119.4(6) . . ?
C10 C9 P2 122.4(5) . . ?
C10 C9 C14 119.1(6) . . ?
C14 C9 P2 118.5(5) . . ?
C21 C20 H00G 119.9 . . ?
C21 C20 C19 120.3(6) . . ?
C19 C20 H00G 119.9 . . ?
C5 C6 C7 106.7(5) . . ?
C5 C6 C1 119.9(6) . . ?
C1 C6 C7 133.3(6) . . ?
C21 C16 P2 119.4(5) . . ?
C17 C16 P2 121.4(4) . . ?
C17 C16 C21 119.1(5) . . ?
C8 C7 C6 109.1(5) . . ?
C8 C7 H00J 125.5 . . ?
C6 C7 H00J 125.5 . . ?
C16 C17 H00K 119.7 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H00K 119.7 . . ?
C9 C10 H00L 119.7 . . ?
C9 C10 C11 120.6(6) . . ?
C11 C10 H00L 119.7 . . ?
O2 C14 C9 115.7(5) . . ?
O2 C14 C13 125.2(6) . . ?
C9 C14 C13 119.0(7) . . ?
C6 C5 N1 108.4(5) . . ?
C4 C5 N1 131.0(6) . . ?
C4 C5 C6 120.5(6) . . ?
C17 C18 H00O 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C19 C18 H00O 120.0 . . ?
C20 C19 H00P 119.7 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H00P 119.7 . . ?
O3 C22 H00A 109.5 . . ?
O3 C22 H00B 109.5 . . ?
O3 C22 H00C 109.5 . . ?
H00A C22 H00B 109.5 . . ?
H00A C22 H00C 109.5 . . ?
H00B C22 H00C 109.5 . . ?
C6 C1 H00R 120.7 . . ?
C2 C1 C6 118.7(7) . . ?
C2 C1 H00R 120.7 . . ?
C10 C11 H00T 120.2 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H00T 120.2 . . ?
N3 C25 H00D 109.5 . . ?
N3 C25 H00E 109.5 . . ?
N3 C25 H00F 109.5 . . ?
H00D C25 H00E 109.5 . . ?
H00D C25 H00F 109.5 . . ?
H00E C25 H00F 109.5 . . ?
C11 C12 H00W 119.3 . . ?
C11 C12 C13 121.4(7) . . ?
C13 C12 H00W 119.3 . . ?
C14 C13 H00X 119.9 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H00X 119.9 . . ?
C1 C2 H00Y 119.9 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H00Y 119.9 . . ?
N2 C24 H00H 109.5 . . ?
N2 C24 H00I 109.5 . . ?
N2 C24 H00M 109.5 . . ?
H00H C24 H00I 109.5 . . ?
H00H C24 H00M 109.5 . . ?
H00I C24 H00M 109.5 . . ?
N2 C23 H01A 109.5 . . ?
N2 C23 H01B 109.5 . . ?
N2 C23 H01C 109.5 . . ?
H01A C23 H01B 109.5 . . ?
H01A C23 H01C 109.5 . . ?
H01B C23 H01C 109.5 . . ?
N3 C26 H01D 109.5 . . ?
N3 C26 H01E 109.5 . . ?
N3 C26 H01F 109.5 . . ?
H01D C26 H01E 109.5 . . ?
H01D C26 H01F 109.5 . . ?
H01E C26 H01F 109.5 . . ?
O2 C15 H01G 109.5 . . ?
O2 C15 H01H 109.5 . . ?
O2 C15 H01I 109.5 . . ?
H01G C15 H01H 109.5 . . ?
H01G C15 H01I 109.5 . . ?
H01H C15 H01I 109.5 . . ?
C2 C3 H013 118.7 . . ?
C4 C3 C2 122.5(8) . . ?
C4 C3 H013 118.7 . . ?
C5 C4 H014 120.9 . . ?
C3 C4 C5 118.2(7) . . ?
C3 C4 H014 120.9 . . ?
Cl3 C27 Cl1 112.5(9) . . ?
Cl3 C27 Cl2 114.6(11) . . ?
Cl3 C27 H0AA 110.4 . . ?
Cl1 C27 Cl2 98.1(9) . . ?
Cl1 C27 H0AA 110.4 . . ?
Cl2 C27 H0AA 110.4 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 249 72 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Deliquescent,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_190904b_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1955275'
loop_
_audit_author_name
_audit_author_address
'Kangkang Li'
; Changchun Institute Of Applied Chemistry, Chinese Academy Of Sciences
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H44 Cl N O3 P2 Pd, C H Cl3'
_chemical_formula_sum            'C38 H45 Cl4 N O3 P2 Pd'
_chemical_formula_weight         873.89
_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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Pd Pd 0.1215 3.9337 '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                   10.2352(4)
_cell_length_b                   14.3325(5)
_cell_length_c                   14.8170(5)
_cell_angle_alpha                65.2480(10)
_cell_angle_beta                 83.2000(10)
_cell_angle_gamma                79.8140(10)
_cell_volume                     1940.40(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9196
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.064
_cell_measurement_theta_min      3.430
_shelx_estimated_absorpt_T_max   0.522
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    7.468
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0943 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.6843.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12056
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        59.064
_diffrn_reflns_theta_max         59.064
_diffrn_reflns_theta_min         3.430
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4935
_reflns_number_total             5422
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.147
_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)+(0.0838P)²+4.6872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1606
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C015(H015)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C011(H011), C012(H012), C014(H014), C018(H018)
2.c Idealised Me refined as rotating group:
 C00C(H00A,H00B,H00C), C010(H01A,H01B,H01C), C016(H01D,H01E,H01F), C017(H01G,
 H01H,H01I), C019(H01J,H01K,H01L), C01A(H01M,H01N,H01O), C01B(H01P,H01Q,H01R),
 C01C(H01S,H01T,H01U), C01D(H01V,H01W,H01X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.67771(4) 0.57333(3) 0.76755(3) 0.03026(19) Uani 1 1 d . . . . .
P2 P 0.61380(14) 0.73197(10) 0.65735(10) 0.0283(3) Uani 1 1 d . . . . .
Cl1 Cl 0.76066(16) 0.41163(11) 0.89214(11) 0.0438(4) Uani 1 1 d . . . . .
P1 P 0.76265(15) 0.73623(11) 0.85674(10) 0.0312(3) Uani 1 1 d . . . . .
Cl3 Cl 0.7744(2) 0.18545(14) 0.76716(13) 0.0650(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7924(2) 0.09809(16) 0.98030(13) 0.0700(6) Uani 1 1 d . . . . .
Cl4 Cl 1.0230(2) 0.1630(2) 0.84888(17) 0.0850(7) Uani 1 1 d . . . . .
O1 O 0.7931(4) 0.6604(3) 0.8099(3) 0.0325(9) Uani 1 1 d . . . . .
O3 O 0.9757(4) 0.5885(3) 0.6455(3) 0.0379(9) Uani 1 1 d . . . . .
O2 O 0.6650(4) 0.6881(3) 0.4043(3) 0.0407(10) Uani 1 1 d . . . . .
N1 N 0.6404(4) 0.8309(3) 0.7890(3) 0.0297(10) Uani 1 1 d . . . . .
C37 C 0.5617(5) 0.4985(4) 0.7217(4) 0.0236(11) Uani 1 1 d . . . . .
H00A H 0.477322 0.491307 0.761255 0.035 Uiso 1 1 calc GR . . . .
H00B H 0.608587 0.429528 0.730897 0.035 Uiso 1 1 calc GR . . . .
H00C H 0.544078 0.539085 0.651211 0.035 Uiso 1 1 calc GR . . . .
C5 C 0.5666(5) 0.9139(4) 0.8120(4) 0.0285(12) Uani 1 1 d . . . . .
C15 C 0.7397(5) 0.7961(4) 0.5630(4) 0.0292(12) Uani 1 1 d . . . . .
C27 C 0.7403(6) 0.6058(4) 0.4742(4) 0.0327(13) Uani 1 1 d . . . . .
C8 C 0.5656(5) 0.8201(4) 0.7200(4) 0.0301(12) Uani 1 1 d . . . . .
C22 C 0.9004(6) 0.5550(4) 0.5986(4) 0.0329(13) Uani 1 1 d . . . . .
C21 C 0.8173(6) 0.6334(4) 0.5292(4) 0.0324(13) Uani 1 1 d . . . . .
C20 C 0.8188(5) 0.7443(4) 0.5089(4) 0.0284(12) Uani 1 1 d . . . . .
C16 C 0.7482(6) 0.9000(4) 0.5381(4) 0.0346(13) Uani 1 1 d . . . . .
H00K H 0.694339 0.934959 0.574408 0.041 Uiso 1 1 calc R . . . .
C19 C 0.9021(6) 0.8002(4) 0.4309(4) 0.0337(13) Uani 1 1 d . . . . .
H00L H 0.954367 0.766730 0.392668 0.040 Uiso 1 1 calc R . . . .
C18 C 0.9107(6) 0.9027(4) 0.4076(4) 0.0376(14) Uani 1 1 d . . . . .
H00M H 0.969433 0.938799 0.354658 0.045 Uiso 1 1 calc R . . . .
C6 C 0.4495(6) 0.9503(4) 0.7570(4) 0.0330(13) Uani 1 1 d . . . . .
C1 C 0.3597(6) 1.0336(4) 0.7626(5) 0.0403(14) Uani 1 1 d . . . . .
H00O H 0.280929 1.057693 0.726617 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4691(5) 0.7628(4) 0.5843(4) 0.0299(12) Uani 1 1 d . . . . .
C4 C 0.5942(6) 0.9615(4) 0.8700(4) 0.0364(13) Uani 1 1 d . . . . .
H00Q H 0.672581 0.938362 0.906347 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4687(6) 0.8296(4) 0.4834(4) 0.0364(13) Uani 1 1 d . . . . .
H00R H 0.545930 0.859856 0.450693 0.044 Uiso 1 1 calc R . . . .
C17 C 0.8335(6) 0.9528(4) 0.4617(4) 0.0373(14) Uani 1 1 d . . . . .
H00S H 0.839147 1.023354 0.446165 0.045 Uiso 1 1 calc R . . . .
C7 C 0.4536(6) 0.8901(4) 0.7005(4) 0.0365(13) Uani 1 1 d . . . . .
H00T H 0.388456 0.897907 0.656243 0.044 Uiso 1 1 calc R . . . .
C25 C 0.8235(6) 0.4277(5) 0.5616(5) 0.0423(15) Uani 1 1 d . . . . .
H00U H 0.825822 0.357062 0.573090 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7413(6) 0.5029(4) 0.4907(4) 0.0383(14) Uani 1 1 d . . . . .
H00V H 0.687227 0.484708 0.454408 0.046 Uiso 1 1 calc R . . . .
C24 C 0.9019(6) 0.4514(5) 0.6158(4) 0.0410(15) Uani 1 1 d . . . . .
H00W H 0.956574 0.397933 0.664575 0.049 Uiso 1 1 calc R . . . .
C3 C 0.5031(6) 1.0448(5) 0.8734(4) 0.0395(14) Uani 1 1 d . . . . .
H00X H 0.520761 1.078743 0.912782 0.047 Uiso 1 1 calc R . . . .
C2 C 0.3876(6) 1.0800(5) 0.8214(5) 0.0411(14) Uani 1 1 d . . . . .
H00Y H 0.327391 1.136389 0.826436 0.049 Uiso 1 1 calc R . . . .
C33 C 0.9179(6) 0.7926(4) 0.8408(5) 0.0379(14) Uani 1 1 d . . . . .
C23 C 1.0518(7) 0.5106(5) 0.7257(5) 0.0488(16) Uani 1 1 d . . . . .
H01A H 1.116351 0.467111 0.700157 0.073 Uiso 1 1 calc GR . . . .
H01B H 0.992014 0.467267 0.776560 0.073 Uiso 1 1 calc GR . . . .
H01C H 1.098828 0.544165 0.755053 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.3552(6) 0.7175(5) 0.6302(5) 0.0395(14) Uani 1 1 d . . . . .
H011 H 0.354445 0.670814 0.698441 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2453(6) 0.8069(5) 0.4769(5) 0.0433(15) Uani 1 1 d . . . . .
H012 H 0.168958 0.821581 0.439879 0.052 Uiso 1 1 calc R . . . .
C29 C 0.6930(7) 0.6725(5) 0.9853(4) 0.0408(14) Uani 1 1 d . . . . .
C10 C 0.2431(7) 0.7408(5) 0.5760(5) 0.0463(16) Uani 1 1 d . . . . .
H014 H 0.165016 0.711054 0.607367 0.056 Uiso 1 1 calc R . . . .
C38 C 0.8505(7) 0.1886(5) 0.8654(5) 0.0455(15) Uani 1 1 d . . . . .
H015 H 0.826988 0.259630 0.864648 0.055 Uiso 1 1 calc R . . . .
C28 C 0.5692(7) 0.6641(6) 0.3583(5) 0.0520(17) Uani 1 1 d . . . . .
H01D H 0.515806 0.728343 0.315963 0.078 Uiso 1 1 calc GR . . . .
H01E H 0.511193 0.619453 0.409641 0.078 Uiso 1 1 calc GR . . . .
H01F H 0.614628 0.627803 0.317604 0.078 Uiso 1 1 calc GR . . . .
C32 C 0.7782(8) 0.5660(5) 1.0349(5) 0.0537(18) Uani 1 1 d . . . . .
H01G H 0.789827 0.529814 0.990523 0.081 Uiso 1 1 calc GR . . . .
H01H H 0.733556 0.524602 1.097759 0.081 Uiso 1 1 calc GR . . . .
H01I H 0.865258 0.575815 1.047976 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.3558(7) 0.8517(5) 0.4311(5) 0.0430(15) Uani 1 1 d . . . . .
H018 H 0.355122 0.898296 0.362871 0.052 Uiso 1 1 calc R . . . .
C30 C 0.5538(7) 0.6546(7) 0.9745(5) 0.066(2) Uani 1 1 d . . . . .
H01J H 0.496704 0.721585 0.946415 0.098 Uiso 1 1 calc GR . . . .
H01K H 0.516336 0.612005 1.040025 0.098 Uiso 1 1 calc GR . . . .
H01L H 0.559086 0.618831 0.930227 0.098 Uiso 1 1 calc GR . . . .
C35 C 0.9181(8) 0.8857(7) 0.8645(7) 0.069(2) Uani 1 1 d . . . . .
H01M H 0.855540 0.943946 0.822794 0.104 Uiso 1 1 calc GR . . . .
H01N H 1.007602 0.905420 0.851213 0.104 Uiso 1 1 calc GR . . . .
H01O H 0.891174 0.868046 0.934778 0.104 Uiso 1 1 calc GR . . . .
C31 C 0.6861(10) 0.7301(6) 1.0520(5) 0.074(3) Uani 1 1 d . . . . .
H01P H 0.775134 0.744193 1.055780 0.111 Uiso 1 1 calc GR . . . .
H01Q H 0.652300 0.687513 1.118842 0.111 Uiso 1 1 calc GR . . . .
H01R H 0.626434 0.795854 1.024451 0.111 Uiso 1 1 calc GR . . . .
C34 C 1.0247(7) 0.7040(6) 0.8962(8) 0.077(3) Uani 1 1 d . . . . .
H01S H 1.007627 0.682902 0.968004 0.116 Uiso 1 1 calc GR . . . .
H01T H 1.112152 0.727319 0.876556 0.116 Uiso 1 1 calc GR . . . .
H01U H 1.022852 0.644944 0.879454 0.116 Uiso 1 1 calc GR . . . .
C36 C 0.9594(8) 0.8282(7) 0.7287(6) 0.068(2) Uani 1 1 d . . . . .
H01V H 0.958712 0.771328 0.708523 0.103 Uiso 1 1 calc GR . . . .
H01W H 1.048967 0.847561 0.716939 0.103 Uiso 1 1 calc GR . . . .
H01X H 0.896671 0.888151 0.689867 0.103 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 P2 2.2095(14) . ?
Pd1 Cl1 2.3648(14) . ?
Pd1 O1 2.167(4) . ?
Pd1 C37 2.068(5) . ?
P2 C15 1.838(6) . ?
P2 C8 1.831(5) . ?
P2 C14 1.819(5) . ?
P1 O1 1.490(4) . ?
P1 N1 1.724(4) . ?
P1 C33 1.854(6) . ?
P1 C29 1.850(6) . ?
Cl3 C38 1.750(6) . ?
Cl2 C38 1.766(7) . ?
Cl4 C38 1.749(7) . ?
O3 C22 1.358(7) . ?
O3 C23 1.437(7) . ?
O2 C27 1.379(7) . ?
O2 C28 1.421(7) . ?
N1 C5 1.435(7) . ?
N1 C8 1.420(7) . ?
C37 H00A 0.9800 . ?
C37 H00B 0.9800 . ?
C37 H00C 0.9800 . ?
C5 C6 1.424(8) . ?
C5 C4 1.378(8) . ?
C15 C20 1.406(8) . ?
C15 C16 1.392(8) . ?
C27 C21 1.406(8) . ?
C27 C26 1.389(8) . ?
C8 C7 1.354(8) . ?
C22 C21 1.394(8) . ?
C22 C24 1.394(8) . ?
C21 C20 1.492(8) . ?
C20 C19 1.392(8) . ?
C16 H00K 0.9500 . ?
C16 C17 1.378(8) . ?
C19 H00L 0.9500 . ?
C19 C18 1.379(8) . ?
C18 H00M 0.9500 . ?
C18 C17 1.383(9) . ?
C6 C1 1.398(8) . ?
C6 C7 1.425(8) . ?
C1 H00O 0.9500 . ?
C1 C2 1.376(9) . ?
C14 C13 1.398(8) . ?
C14 C9 1.398(8) . ?
C4 H00Q 0.9500 . ?
C4 C3 1.394(8) . ?
C13 H00R 0.9500 . ?
C13 C12 1.383(8) . ?
C17 H00S 0.9500 . ?
C7 H00T 0.9500 . ?
C25 H00U 0.9500 . ?
C25 C26 1.383(9) . ?
C25 C24 1.373(9) . ?
C26 H00V 0.9500 . ?
C24 H00W 0.9500 . ?
C3 H00X 0.9500 . ?
C3 C2 1.388(9) . ?
C2 H00Y 0.9500 . ?
C33 C35 1.517(9) . ?
C33 C34 1.526(9) . ?
C33 C36 1.548(10) . ?
C23 H01A 0.9800 . ?
C23 H01B 0.9800 . ?
C23 H01C 0.9800 . ?
C9 H011 0.9500 . ?
C9 C10 1.391(9) . ?
C11 H012 0.9500 . ?
C11 C10 1.374(9) . ?
C11 C12 1.364(9) . ?
C29 C32 1.540(9) . ?
C29 C30 1.529(10) . ?
C29 C31 1.521(9) . ?
C10 H014 0.9500 . ?
C38 H015 1.0000 . ?
C28 H01D 0.9800 . ?
C28 H01E 0.9800 . ?
C28 H01F 0.9800 . ?
C32 H01G 0.9800 . ?
C32 H01H 0.9800 . ?
C32 H01I 0.9800 . ?
C12 H018 0.9500 . ?
C30 H01J 0.9800 . ?
C30 H01K 0.9800 . ?
C30 H01L 0.9800 . ?
C35 H01M 0.9800 . ?
C35 H01N 0.9800 . ?
C35 H01O 0.9800 . ?
C31 H01P 0.9800 . ?
C31 H01Q 0.9800 . ?
C31 H01R 0.9800 . ?
C34 H01S 0.9800 . ?
C34 H01T 0.9800 . ?
C34 H01U 0.9800 . ?
C36 H01V 0.9800 . ?
C36 H01W 0.9800 . ?
C36 H01X 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
P2 Pd1 Cl1 173.84(5) . . ?
O1 Pd1 P2 79.92(10) . . ?
O1 Pd1 Cl1 93.92(10) . . ?
C37 Pd1 P2 96.76(14) . . ?
C37 Pd1 Cl1 89.39(14) . . ?
C37 Pd1 O1 176.64(16) . . ?
C15 P2 Pd1 116.97(18) . . ?
C8 P2 Pd1 109.90(17) . . ?
C8 P2 C15 102.4(2) . . ?
C14 P2 Pd1 122.05(18) . . ?
C14 P2 C15 102.5(2) . . ?
C14 P2 C8 100.1(2) . . ?
O1 P1 N1 106.4(2) . . ?
O1 P1 C33 105.7(3) . . ?
O1 P1 C29 109.9(2) . . ?
N1 P1 C33 109.7(2) . . ?
N1 P1 C29 107.5(3) . . ?
C29 P1 C33 117.2(3) . . ?
P1 O1 Pd1 135.5(2) . . ?
C22 O3 C23 117.1(5) . . ?
C27 O2 C28 117.1(5) . . ?
C5 N1 P1 127.5(4) . . ?
C8 N1 P1 123.4(4) . . ?
C8 N1 C5 106.1(4) . . ?
Pd1 C37 H00A 109.5 . . ?
Pd1 C37 H00B 109.5 . . ?
Pd1 C37 H00C 109.5 . . ?
H00A C37 H00B 109.5 . . ?
H00A C37 H00C 109.5 . . ?
H00B C37 H00C 109.5 . . ?
C6 C5 N1 107.6(4) . . ?
C4 C5 N1 131.8(5) . . ?
C4 C5 C6 120.5(5) . . ?
C20 C15 P2 120.6(4) . . ?
C16 C15 P2 119.6(4) . . ?
C16 C15 C20 119.5(5) . . ?
O2 C27 C21 114.9(5) . . ?
O2 C27 C26 123.7(5) . . ?
C26 C27 C21 121.5(5) . . ?
N1 C8 P2 126.6(4) . . ?
C7 C8 P2 123.0(4) . . ?
C7 C8 N1 110.3(5) . . ?
O3 C22 C21 114.7(5) . . ?
O3 C22 C24 124.7(5) . . ?
C24 C22 C21 120.5(6) . . ?
C27 C21 C20 121.1(5) . . ?
C22 C21 C27 118.4(5) . . ?
C22 C21 C20 120.3(5) . . ?
C15 C20 C21 123.9(5) . . ?
C19 C20 C15 118.2(5) . . ?
C19 C20 C21 117.9(5) . . ?
C15 C16 H00K 119.5 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H00K 119.5 . . ?
C20 C19 H00L 119.1 . . ?
C18 C19 C20 121.8(5) . . ?
C18 C19 H00L 119.1 . . ?
C19 C18 H00M 120.2 . . ?
C19 C18 C17 119.7(5) . . ?
C17 C18 H00M 120.2 . . ?
C5 C6 C7 107.1(5) . . ?
C1 C6 C5 120.4(5) . . ?
C1 C6 C7 132.5(6) . . ?
C6 C1 H00O 120.7 . . ?
C2 C1 C6 118.7(6) . . ?
C2 C1 H00O 120.7 . . ?
C13 C14 P2 122.1(4) . . ?
C9 C14 P2 119.0(4) . . ?
C9 C14 C13 119.0(5) . . ?
C5 C4 H00Q 121.1 . . ?
C5 C4 C3 117.7(5) . . ?
C3 C4 H00Q 121.1 . . ?
C14 C13 H00R 120.0 . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H00R 120.0 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H00S 120.1 . . ?
C18 C17 H00S 120.1 . . ?
C8 C7 C6 108.9(5) . . ?
C8 C7 H00T 125.6 . . ?
C6 C7 H00T 125.6 . . ?
C26 C25 H00U 118.8 . . ?
C24 C25 H00U 118.8 . . ?
C24 C25 C26 122.4(6) . . ?
C27 C26 H00V 121.0 . . ?
C25 C26 C27 118.0(6) . . ?
C25 C26 H00V 121.0 . . ?
C22 C24 H00W 120.4 . . ?
C25 C24 C22 119.2(6) . . ?
C25 C24 H00W 120.4 . . ?
C4 C3 H00X 118.8 . . ?
C2 C3 C4 122.3(6) . . ?
C2 C3 H00X 118.8 . . ?
C1 C2 C3 120.4(6) . . ?
C1 C2 H00Y 119.8 . . ?
C3 C2 H00Y 119.8 . . ?
C35 C33 P1 120.5(5) . . ?
C35 C33 C34 111.0(6) . . ?
C35 C33 C36 105.7(6) . . ?
C34 C33 P1 107.4(5) . . ?
C34 C33 C36 106.2(6) . . ?
C36 C33 P1 105.1(4) . . ?
O3 C23 H01A 109.5 . . ?
O3 C23 H01B 109.5 . . ?
O3 C23 H01C 109.5 . . ?
H01A C23 H01B 109.5 . . ?
H01A C23 H01C 109.5 . . ?
H01B C23 H01C 109.5 . . ?
C14 C9 H011 120.0 . . ?
C10 C9 C14 119.9(6) . . ?
C10 C9 H011 120.0 . . ?
C10 C11 H012 119.6 . . ?
C12 C11 H012 119.6 . . ?
C12 C11 C10 120.8(6) . . ?
C32 C29 P1 107.6(4) . . ?
C30 C29 P1 105.5(4) . . ?
C30 C29 C32 108.3(6) . . ?
C31 C29 P1 116.8(5) . . ?
C31 C29 C32 108.2(5) . . ?
C31 C29 C30 110.1(7) . . ?
C9 C10 H014 120.0 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H014 120.0 . . ?
Cl3 C38 Cl2 110.3(4) . . ?
Cl3 C38 H015 108.6 . . ?
Cl2 C38 H015 108.6 . . ?
Cl4 C38 Cl3 109.5(4) . . ?
Cl4 C38 Cl2 111.1(4) . . ?
Cl4 C38 H015 108.6 . . ?
O2 C28 H01D 109.5 . . ?
O2 C28 H01E 109.5 . . ?
O2 C28 H01F 109.5 . . ?
H01D C28 H01E 109.5 . . ?
H01D C28 H01F 109.5 . . ?
H01E C28 H01F 109.5 . . ?
C29 C32 H01G 109.5 . . ?
C29 C32 H01H 109.5 . . ?
C29 C32 H01I 109.5 . . ?
H01G C32 H01H 109.5 . . ?
H01G C32 H01I 109.5 . . ?
H01H C32 H01I 109.5 . . ?
C13 C12 H018 119.8 . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H018 119.8 . . ?
C29 C30 H01J 109.5 . . ?
C29 C30 H01K 109.5 . . ?
C29 C30 H01L 109.5 . . ?
H01J C30 H01K 109.5 . . ?
H01J C30 H01L 109.5 . . ?
H01K C30 H01L 109.5 . . ?
C33 C35 H01M 109.5 . . ?
C33 C35 H01N 109.5 . . ?
C33 C35 H01O 109.5 . . ?
H01M C35 H01N 109.5 . . ?
H01M C35 H01O 109.5 . . ?
H01N C35 H01O 109.5 . . ?
C29 C31 H01P 109.5 . . ?
C29 C31 H01Q 109.5 . . ?
C29 C31 H01R 109.5 . . ?
H01P C31 H01Q 109.5 . . ?
H01P C31 H01R 109.5 . . ?
H01Q C31 H01R 109.5 . . ?
C33 C34 H01S 109.5 . . ?
C33 C34 H01T 109.5 . . ?
C33 C34 H01U 109.5 . . ?
H01S C34 H01T 109.5 . . ?
H01S C34 H01U 109.5 . . ?
H01T C34 H01U 109.5 . . ?
C33 C36 H01V 109.5 . . ?
C33 C36 H01W 109.5 . . ?
C33 C36 H01X 109.5 . . ?
H01V C36 H01W 109.5 . . ?
H01V C36 H01X 109.5 . . ?
H01W C36 H01X 109.5 . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Deliquescent,Oxygen-sensitive
