# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_yyh1-10
_database_code_depnum_ccdc_archive 'CCDC 2081403'
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H60 O8 P4 Pd'
_chemical_formula_sum            'C32 H60 O8 P4 Pd'
_chemical_formula_weight         803.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H60O8P4Pd1
_chemical_oxdiff_usercomment     'James David Nobbs'
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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   20.3803(2)
_cell_length_b                   20.3803(2)
_cell_length_c                   9.0334(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3752.08(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8940
_cell_measurement_theta_min      6.1270
_shelx_estimated_absorpt_T_max   0.510
_shelx_estimated_absorpt_T_min   0.297
_exptl_absorpt_coefficient_mu    5.977
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 3 6 0.1105
-13 1 0 0.0734
1 -3 -6 0.1124
13 -1 0 0.0497
-1 0 6 0.1226
1 -13 0 0.0857
-1 13 0 0.0645

_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.13
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5613 2.8852 5.7152 0.0465 0.0375 0.9982
-13.1800 0.8877 0.3344 -0.7483 -0.6406 0.1723
0.5766 -2.8858 -5.7148 -0.0457 -0.0368 -0.9983
13.2131 -0.6973 0.0506 0.7555 0.6465 -0.1056
-1.1380 -0.0427 5.8409 0.1651 -0.1541 0.9742
0.9653 -13.1934 -0.0051 0.7061 -0.6696 -0.2305
-0.9815 13.1905 0.0889 -0.7036 0.6672 0.2445

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2953
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.048
_diffrn_reflns_theta_min         5.356
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2945
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -19.00   1.00   10.00    --  -39.87 -38.00 -90.00   91
  2  ω     23.00  58.00   1.00    1.00    --  107.57 -94.00  60.00   35
  3  ω    117.00 176.00   1.00    1.00    --  107.57 125.00 120.00   59
  4  ω     84.00 178.00   1.00    1.00    --  107.57  15.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0544176000
_diffrn_orient_matrix_UB_12      -0.0495522000
_diffrn_orient_matrix_UB_13      0.0385040000
_diffrn_orient_matrix_UB_21      0.0518721000
_diffrn_orient_matrix_UB_22      0.0545504000
_diffrn_orient_matrix_UB_23      -0.0158757000
_diffrn_orient_matrix_UB_31      -0.0077390000
_diffrn_orient_matrix_UB_32      0.0168414000
_diffrn_orient_matrix_UB_33      0.1653983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1703
_reflns_number_total             1830
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.094
_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)+(0.0702P)²+3.3253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C8A(0.6) H8AA(0.6) H8AB(0.6) H8AC(0.6) C8B(0.4) H8BA(0.4)
 H8BB(0.4) H8BC(0.4) C7A(0.6) H7AA(0.6) H7AB(0.6) H7AC(0.6) C7B(0.4) H7BA(0.4)
 H7BB(0.4) H7BC(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C2(H2A,H2B)
3.b Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C6(H6A,H6B,H6C), C7A(H7AA,H7AB,
 H7AC), C7B(H7BA,H7BB,H7BC)
;
_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 0.500000 0.750000 0.125000 0.0265(2) Uani 1 4 d S T P . .
P1 P 0.54548(4) 0.82967(3) 0.28444(9) 0.0295(2) Uani 1 1 d . . . . .
O1 O 0.52854(13) 0.90427(16) 0.5342(3) 0.0733(10) Uani 1 1 d . . . . .
O2 O 0.62793(17) 0.85109(13) 0.5210(3) 0.0756(10) Uani 1 1 d . . . . .
C3 C 0.58743(17) 0.90744(15) 0.2285(4) 0.0387(7) Uani 1 1 d . . . . .
C8A C 0.5482(7) 0.9461(8) 0.1173(12) 0.066(4) Uani 0.6 1 d . . P A 1
H8AA H 0.545506 0.921876 0.026317 0.099 Uiso 0.6 1 calc R U P A 1
H8AB H 0.569295 0.987439 0.099506 0.099 Uiso 0.6 1 calc R U P A 1
H8AC H 0.504836 0.953490 0.155197 0.099 Uiso 0.6 1 calc R U P A 1
C8B C 0.5315(9) 0.9544(9) 0.1769(17) 0.052(4) Uani 0.4 1 d . . P A 2
H8BA H 0.511544 0.937220 0.088758 0.078 Uiso 0.4 1 calc R U P A 2
H8BB H 0.549456 0.997019 0.156579 0.078 Uiso 0.4 1 calc R U P A 2
H8BC H 0.499039 0.957912 0.253505 0.078 Uiso 0.4 1 calc R U P A 2
C5 C 0.6082(2) 0.80282(16) 0.4196(4) 0.0465(9) Uani 1 1 d . . . . .
H5A H 0.591089 0.765648 0.474375 0.056 Uiso 1 1 calc R U . . .
H5B H 0.646587 0.787870 0.365664 0.056 Uiso 1 1 calc R U . . .
C4 C 0.49411(18) 0.8665(2) 0.4313(4) 0.0506(9) Uani 1 1 d . . . . .
H4A H 0.460989 0.893904 0.385147 0.061 Uiso 1 1 calc R U . . .
H4B H 0.471557 0.831583 0.483550 0.061 Uiso 1 1 calc R U . . .
C1 C 0.59619(17) 0.91205(17) 0.5129(4) 0.0433(8) Uani 1 1 d . . . . .
C2 C 0.6096(3) 0.9437(2) 0.3669(4) 0.0650(14) Uani 1 1 d . . . . .
H2A H 0.656482 0.950947 0.359338 0.078 Uiso 1 1 calc R U . . .
H2B H 0.588700 0.986514 0.367034 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6211(3) 0.9520(2) 0.6411(4) 0.0640(12) Uani 1 1 d . . . . .
H6A H 0.602704 0.995280 0.636746 0.096 Uiso 1 1 calc R U . . .
H6B H 0.668111 0.954799 0.636111 0.096 Uiso 1 1 calc R U . . .
H6C H 0.608541 0.931334 0.732297 0.096 Uiso 1 1 calc R U . . .
C7A C 0.6542(5) 0.8903(7) 0.1526(12) 0.058(3) Uani 0.6 1 d . . P A 1
H7AA H 0.683396 0.871353 0.224194 0.086 Uiso 0.6 1 calc R U P A 1
H7AB H 0.673480 0.929572 0.113002 0.086 Uiso 0.6 1 calc R U P A 1
H7AC H 0.646798 0.859540 0.073898 0.086 Uiso 0.6 1 calc R U P A 1
C7B C 0.6321(8) 0.8960(9) 0.1028(18) 0.054(4) Uani 0.4 1 d . . P A 2
H7BA H 0.662447 0.861708 0.127652 0.082 Uiso 0.4 1 calc R U P A 2
H7BB H 0.655785 0.935538 0.081325 0.082 Uiso 0.4 1 calc R U P A 2
H7BC H 0.607023 0.883200 0.017516 0.082 Uiso 0.4 1 calc R U P A 2


_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 2.3600(7) 12_766 ?
Pd1 P1 2.3601(7) . ?
Pd1 P1 2.3600(7) 15_565 ?
Pd1 P1 2.3600(7) 6_564 ?
P1 C3 1.870(3) . ?
P1 C5 1.851(4) . ?
P1 C4 1.849(4) . ?
O1 C4 1.396(4) . ?
O1 C1 1.401(4) . ?
O2 C5 1.402(4) . ?
O2 C1 1.403(4) . ?
C3 C8A 1.506(15) . ?
C3 C8B 1.560(18) . ?
C3 C2 1.521(5) . ?
C3 C7A 1.564(12) . ?
C3 C7B 1.47(2) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 C2 1.493(5) . ?
C1 C6 1.504(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 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
P1 Pd1 P1 104.78(4) 12_766 15_565 ?
P1 Pd1 P1 104.78(4) 6_564 . ?
P1 Pd1 P1 111.866(19) 12_766 . ?
P1 Pd1 P1 111.867(19) 12_766 6_564 ?
P1 Pd1 P1 111.867(19) 15_565 6_564 ?
P1 Pd1 P1 111.867(19) 15_565 . ?
C3 P1 Pd1 126.70(11) . . ?
C5 P1 Pd1 118.07(11) . . ?
C5 P1 C3 96.47(16) . . ?
C4 P1 Pd1 119.66(12) . . ?
C4 P1 C3 96.22(17) . . ?
C4 P1 C5 92.18(19) . . ?
C4 O1 C1 117.8(3) . . ?
C5 O2 C1 117.1(3) . . ?
C8A C3 P1 112.4(6) . . ?
C8A C3 C2 116.8(6) . . ?
C8A C3 C7A 106.6(6) . . ?
C8B C3 P1 105.5(7) . . ?
C2 C3 P1 109.0(2) . . ?
C2 C3 C8B 99.4(7) . . ?
C2 C3 C7A 102.2(5) . . ?
C7A C3 P1 109.1(5) . . ?
C7B C3 P1 110.8(7) . . ?
C7B C3 C8B 108.5(8) . . ?
C7B C3 C2 121.8(6) . . ?
C3 C8A H8AA 109.5 . . ?
C3 C8A H8AB 109.5 . . ?
C3 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C3 C8B H8BA 109.5 . . ?
C3 C8B H8BB 109.5 . . ?
C3 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
P1 C5 H5A 108.5 . . ?
P1 C5 H5B 108.5 . . ?
O2 C5 P1 114.9(2) . . ?
O2 C5 H5A 108.5 . . ?
O2 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
P1 C4 H4A 108.6 . . ?
P1 C4 H4B 108.6 . . ?
O1 C4 P1 114.6(2) . . ?
O1 C4 H4A 108.6 . . ?
O1 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
O1 C1 O2 110.3(3) . . ?
O1 C1 C2 110.5(4) . . ?
O1 C1 C6 106.7(3) . . ?
O2 C1 C2 110.2(4) . . ?
O2 C1 C6 106.4(3) . . ?
C2 C1 C6 112.6(3) . . ?
C3 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7A H7AA 109.5 . . ?
C3 C7A H7AB 109.5 . . ?
C3 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3 C7B H7BA 109.5 . . ?
C3 C7B H7BB 109.5 . . ?
C3 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C3 C8A 49.3(6) . . . . ?
Pd1 P1 C3 C8B 74.5(7) . . . . ?
Pd1 P1 C3 C2 -179.5(3) . . . . ?
Pd1 P1 C3 C7A -68.7(4) . . . . ?
Pd1 P1 C3 C7B -42.8(6) . . . . ?
Pd1 P1 C5 O2 -173.5(3) . . . . ?
Pd1 P1 C4 O1 169.5(3) . . . . ?
P1 C3 C2 C1 1.4(6) . . . . ?
O1 C1 C2 C3 -61.6(5) . . . . ?
O2 C1 C2 C3 60.5(6) . . . . ?
C3 P1 C5 O2 48.6(3) . . . . ?
C3 P1 C4 O1 -51.5(3) . . . . ?
C8A C3 C2 C1 130.1(7) . . . . ?
C8B C3 C2 C1 111.5(8) . . . . ?
C5 P1 C3 C8A -178.2(5) . . . . ?
C5 P1 C3 C8B -153.0(6) . . . . ?
C5 P1 C3 C2 -47.1(3) . . . . ?
C5 P1 C3 C7A 63.8(4) . . . . ?
C5 P1 C3 C7B 89.7(6) . . . . ?
C5 P1 C4 O1 45.2(3) . . . . ?
C5 O2 C1 O1 59.1(5) . . . . ?
C5 O2 C1 C2 -63.1(5) . . . . ?
C5 O2 C1 C6 174.5(4) . . . . ?
C4 P1 C3 C8A -85.3(6) . . . . ?
C4 P1 C3 C8B -60.1(7) . . . . ?
C4 P1 C3 C2 45.9(3) . . . . ?
C4 P1 C3 C7A 156.7(4) . . . . ?
C4 P1 C3 C7B -177.4(6) . . . . ?
C4 P1 C5 O2 -47.9(3) . . . . ?
C4 O1 C1 O2 -62.5(5) . . . . ?
C4 O1 C1 C2 59.5(5) . . . . ?
C4 O1 C1 C6 -177.8(4) . . . . ?
C1 O1 C4 P1 2.2(5) . . . . ?
C1 O2 C5 P1 2.8(5) . . . . ?
C6 C1 C2 C3 179.1(4) . . . . ?
C7A C3 C2 C1 -114.0(6) . . . . ?
C7B C3 C2 C1 -129.7(9) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.374
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# 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_mo_srini_1_2
_database_code_depnum_ccdc_archive 'CCDC 2301891'
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H30 Cl2 O4 P2 Pd'
_chemical_formula_sum            'C16 H30 Cl2 O4 P2 Pd'
_chemical_formula_weight         525.64
_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'
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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   11.7581(16)
_cell_length_b                   10.6856(15)
_cell_length_c                   8.9245(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.289(5)
_cell_angle_gamma                90
_cell_volume                     1070.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7911
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      28.270
_cell_measurement_theta_min      2.631
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1037 before and 0.0367 after correction.
The Ratio of minimum to maximum transmission is 0.9087.
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    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.880
_exptl_transmission_factor_min   0.731
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8777
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker PHOTON'
_diffrn_measurement_method       Diffraction
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Diamond micro-source'
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1102
_reflns_number_total             1142
_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 V8.40B (?, 2016)'
_computing_data_collection       Apex4
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.079
_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)+(0.0091P)²+2.0405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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 0.500000 0.500000 0.000000 0.02757(9) Uani 1 4 d S T P . .
P1 P 0.62169(6) 0.500000 0.25330(7) 0.02706(15) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.71456(7) 0.000000 0.0571(2) Uani 1 2 d S T P . .
O1 O 0.67046(17) 0.39205(18) 0.53671(18) 0.0705(6) Uani 1 1 d . . . . .
C1 C 0.7842(2) 0.500000 0.2982(3) 0.0332(6) Uani 1 2 d S T P . .
C4 C 0.60258(18) 0.3719(2) 0.3783(2) 0.0387(5) Uani 1 1 d . . . . .
H4A H 0.519033 0.364487 0.371851 0.046 Uiso 1 1 calc R U . . .
H4B H 0.627249 0.294115 0.341421 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7424(3) 0.500000 0.5706(3) 0.0374(6) Uani 1 2 d S T P . .
C2 C 0.8317(3) 0.500000 0.4797(4) 0.0538(9) Uani 1 2 d S T P . .
H2A H 0.882103 0.426967 0.511523 0.065 Uiso 0.5 1 calc R U P . .
H2B H 0.882103 0.573033 0.511523 0.065 Uiso 0.5 1 calc R U P . .
C5 C 0.8246(2) 0.3837(3) 0.2295(3) 0.0597(7) Uani 1 1 d . . . . .
H5A H 0.800587 0.310371 0.274403 0.090 Uiso 1 1 calc R U . . .
H5B H 0.909715 0.384645 0.253088 0.090 Uiso 1 1 calc R U . . .
H5C H 0.788844 0.382901 0.117830 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8000(3) 0.500000 0.7469(3) 0.0555(9) Uani 1 2 d S T P . .
H6A H 0.739617 0.490848 0.798688 0.083 Uiso 0.5 1 calc R U P A -1
H6B H 0.841553 0.577501 0.778201 0.083 Uiso 0.5 1 calc R U P A -1
H6C H 0.855201 0.431651 0.775458 0.083 Uiso 0.5 1 calc R U P A -1


_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 2.2880(7) . ?
Pd1 P1 2.2880(7) 5_665 ?
Pd1 Cl1 2.2928(8) . ?
Pd1 Cl1 2.2927(8) 5_665 ?
P1 C1 1.832(3) . ?
P1 C4 1.821(2) . ?
P1 C4 1.821(2) 6_565 ?
O1 C4 1.418(2) . ?
O1 C3 1.409(2) . ?
C1 C2 1.548(4) . ?
C1 C5 1.522(3) . ?
C1 C5 1.522(3) 6_565 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 C2 1.506(4) . ?
C3 C6 1.517(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
P1 Pd1 P1 180.0 . 5_665 ?
P1 Pd1 Cl1 90.0 . . ?
P1 Pd1 Cl1 90.0 5_665 . ?
P1 Pd1 Cl1 90.0 . 5_665 ?
P1 Pd1 Cl1 90.0 5_665 5_665 ?
Cl1 Pd1 Cl1 180.0 5_665 . ?
C1 P1 Pd1 121.43(9) . . ?
C4 P1 Pd1 116.78(6) . . ?
C4 P1 Pd1 116.78(6) 6_565 . ?
C4 P1 C1 100.16(9) . . ?
C4 P1 C1 100.17(9) 6_565 . ?
C4 P1 C4 97.41(14) 6_565 . ?
C3 O1 C4 117.55(17) . . ?
C2 C1 P1 104.91(19) . . ?
C5 C1 P1 109.97(14) . . ?
C5 C1 P1 109.97(14) 6_565 . ?
C5 C1 C2 111.26(17) 6_565 . ?
C5 C1 C2 111.26(17) . . ?
C5 C1 C5 109.4(3) 6_565 . ?
P1 C4 H4A 109.4 . . ?
P1 C4 H4B 109.4 . . ?
O1 C4 P1 111.19(14) . . ?
O1 C4 H4A 109.4 . . ?
O1 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O1 C3 O1 109.9(3) 6_565 . ?
O1 C3 C2 110.76(17) 6_565 . ?
O1 C3 C2 110.76(17) . . ?
O1 C3 C6 106.10(16) 6_565 . ?
O1 C3 C6 106.10(16) . . ?
C2 C3 C6 113.0(3) . . ?
C1 C2 H2A 107.8 . . ?
C1 C2 H2B 107.8 . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 H2A 107.8 . . ?
C3 C2 H2B 107.8 . . ?
H2A C2 H2B 107.1 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 180.000(0) . . . . ?
Pd1 P1 C1 C5 -60.27(17) . . . . ?
Pd1 P1 C1 C5 60.27(17) . . . 6_565 ?
Pd1 P1 C4 O1 -171.62(14) . . . . ?
P1 C1 C2 C3 0.000(1) . . . . ?
O1 C3 C2 C1 61.09(16) . . . . ?
O1 C3 C2 C1 -61.09(16) 6_565 . . . ?
C1 P1 C4 O1 55.23(18) . . . . ?
C4 P1 C1 C2 -49.76(7) . . . . ?
C4 P1 C1 C2 49.76(7) 6_565 . . . ?
C4 P1 C1 C5 -70.0(2) 6_565 . . 6_565 ?
C4 P1 C1 C5 70.0(2) . . . . ?
C4 P1 C1 C5 -169.49(18) . . . 6_565 ?
C4 P1 C1 C5 169.49(18) 6_565 . . . ?
C4 P1 C4 O1 -46.5(2) 6_565 . . . ?
C4 O1 C3 O1 63.5(3) . . . 6_565 ?
C4 O1 C3 C2 -59.2(3) . . . . ?
C4 O1 C3 C6 177.8(2) . . . . ?
C3 O1 C4 P1 -2.4(3) . . . . ?
C5 C1 C2 C3 118.87(17) 6_565 . . . ?
C5 C1 C2 C3 -118.87(17) . . . . ?
C6 C3 C2 C1 180.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
