# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_leung936
_database_code_depnum_ccdc_archive 'CCDC 1504888'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-12-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H25 Au Cl O4 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         688.87
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1660(5)
_cell_length_b                   16.3269(8)
_cell_length_c                   9.5017(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.576(3)
_cell_angle_gamma                90
_cell_volume                     1282.62(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3539
_cell_measurement_theta_min      2.3763
_cell_measurement_theta_max      24.3437
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672

_exptl_absorpt_coefficient_mu    5.934
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_T_max  0.54

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            21010
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.1389
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         31.16
_diffrn_reflns_theta_full        31.16
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             7935
_reflns_number_gt                6509
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1219
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_refine_ls_number_reflns         7935
_refine_ls_number_parameters     318
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.929
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2254 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(13)

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 1.06847(4) 0.50238(5) 0.52759(3) 0.01274(10) Uani d . . . 1 . .
C C1 0.6664(13) 0.4674(6) 0.3155(11) 0.0110(19) Uani d . . . 1 . .
H H1 0.58 0.4602 0.2069 0.013 Uiso calc U . R 1 . .
C C2 0.6025(12) 0.5268(6) 0.3985(12) 0.014(2) Uani d . . . 1 . .
C C3 0.6909(15) 0.5399(7) 0.5553(12) 0.018(2) Uani d . . . 1 . .
H H3 0.7952 0.5161 0.6076 0.021 Uiso calc U . R 1 . .
C C4 0.6285(15) 0.5887(8) 0.6406(13) 0.019(2) Uani d . . . 1 . .
H H4 0.6908 0.5972 0.7493 0.023 Uiso calc U . R 1 . .
C C5 0.4820(17) 0.6225(8) 0.5678(15) 0.025(3) Uani d . . . 1 . .
H H5 0.4405 0.6538 0.6267 0.03 Uiso calc U . R 1 . .
C C6 0.3893(15) 0.6134(8) 0.4095(16) 0.022(2) Uani d . . . 1 . .
C C7 0.2346(17) 0.6515(8) 0.3289(17) 0.026(3) Uani d . . . 1 . .
H H7 0.1953 0.6851 0.3867 0.031 Uiso calc U . R 1 . .
C C8 0.1417(16) 0.6421(7) 0.1739(15) 0.022(3) Uani d . . . 1 . .
H H8 0.0386 0.6676 0.1253 0.027 Uiso calc U . R 1 . .
C C9 0.1985(15) 0.5946(7) 0.0866(15) 0.020(2) Uani d . . . 1 . .
H H9 0.1335 0.5879 -0.0222 0.024 Uiso calc U . R 1 . .
C C10 0.3468(14) 0.5574(7) 0.1550(13) 0.017(2) Uani d . . . 1 . .
H H10 0.3836 0.5258 0.0927 0.02 Uiso calc U . R 1 . .
C C11 0.4473(15) 0.5652(7) 0.3188(13) 0.017(2) Uani d . . . 1 . .
C C12 0.6943(13) 0.3826(6) 0.3983(12) 0.014(2) Uani d . . . 1 . .
H H12 0.7686 0.3907 0.5111 0.017 Uiso calc U . R 1 . .
C C13 0.7704(16) 0.3187(7) 0.3324(14) 0.016(2) Uani d . . . 1 . .
C C14 0.734(3) 0.2295(13) 0.126(3) 0.039(5) Uani d . . . 1 . .
H H14A 0.8228 0.2541 0.1088 0.058 Uiso calc U . R 1 . .
H H14B 0.6494 0.2109 0.0263 0.058 Uiso calc U . R 1 . .
H H14C 0.7756 0.1827 0.1971 0.058 Uiso calc U . R 1 . .
C C15 0.5329(14) 0.3546(7) 0.3870(13) 0.017(2) Uani d . . . 1 . .
C C16 0.4030(18) 0.3007(9) 0.5317(17) 0.030(3) Uani d . . . 1 . .
H H16A 0.3459 0.3501 0.539 0.045 Uiso calc U . R 1 . .
H H16B 0.4271 0.2661 0.6234 0.045 Uiso calc U . R 1 . .
H H16C 0.3349 0.2703 0.4371 0.045 Uiso calc U . R 1 . .
C C17 0.8654(14) 0.4513(7) 0.1458(12) 0.015(2) Uani d . . . 1 . .
C C18 1.0156(14) 0.4295(8) 0.1576(13) 0.018(2) Uani d . . . 1 . .
H H18 1.1093 0.4417 0.2506 0.022 Uiso calc U . R 1 . .
C C19 1.0319(17) 0.3910(9) 0.0386(15) 0.027(3) Uani d . . . 1 . .
H H19 1.1369 0.3756 0.0515 0.032 Uiso calc U . R 1 . .
C C20 0.9038(15) 0.3742(7) -0.0973(13) 0.018(2) Uani d . . . 1 . .
H H20 0.9187 0.3489 -0.1802 0.022 Uiso calc U . R 1 . .
C C21 0.7482(16) 0.3943(8) -0.1151(13) 0.022(3) Uani d . . . 1 . .
H H21 0.6564 0.3816 -0.2094 0.026 Uiso calc U . R 1 . .
C C22 0.7289(14) 0.4334(7) 0.0082(12) 0.016(2) Uani d . . . 1 . .
H H22 0.6241 0.4475 -0.0023 0.019 Uiso calc U . R 1 . .
C C23 0.7892(14) 0.6120(7) 0.2259(12) 0.015(2) Uani d . . . 1 . .
C C24 0.7013(15) 0.6282(7) 0.0689(12) 0.015(2) Uani d . . . 1 . .
H H24 0.6628 0.5837 -0.0022 0.018 Uiso calc U . R 1 . .
C C25 0.6682(15) 0.7065(7) 0.0130(13) 0.017(2) Uani d . . . 1 . .
H H25 0.6079 0.7163 -0.0955 0.021 Uiso calc U . R 1 . .
C C26 0.725(2) 0.7721(10) 0.1184(18) 0.019(4) Uani d . . . 1 . .
H H26 0.6994 0.8266 0.0811 0.023 Uiso calc U . R 1 . .
C C27 0.8157(14) 0.7583(7) 0.2742(13) 0.018(2) Uani d . . . 1 . .
H H27 0.8558 0.8031 0.3443 0.021 Uiso calc U . R 1 . .
C C28 0.8495(15) 0.6775(7) 0.3298(12) 0.015(2) Uani d . . . 1 . .
H H28 0.9131 0.6674 0.4378 0.018 Uiso calc U . R 1 . .
Cl Cl1 1.2917(3) 0.4931(3) 0.7612(3) 0.0218(9) Uani d . . . 1 . .
O O1 0.6671(12) 0.2907(6) 0.1955(11) 0.029(2) Uani d . . . 1 . .
O O2 0.9104(14) 0.2982(7) 0.4013(12) 0.038(3) Uani d . . . 1 . .
O O3 0.4085(10) 0.3592(6) 0.2743(10) 0.0236(19) Uani d . . . 1 . .
O O4 0.5508(11) 0.3234(6) 0.5254(9) 0.0215(19) Uani d . . . 1 . .
P P1 0.8471(3) 0.5082(4) 0.3007(2) 0.0107(5) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 . 2.235(2) ?
Au1 Cl1 . 2.283(2) ?
C1 C2 . 1.518(14) ?
C1 C12 . 1.558(14) ?
C1 P1 . 1.847(11) ?
C2 C3 . 1.371(14) ?
C2 C11 . 1.436(15) ?
C3 C4 . 1.420(17) ?
C4 C5 . 1.336(18) ?
C5 C6 . 1.380(19) ?
C6 C11 . 1.428(17) ?
C6 C7 . 1.430(18) ?
C7 C8 . 1.355(19) ?
C8 C9 . 1.390(18) ?
C9 C10 . 1.371(16) ?
C10 C11 . 1.432(16) ?
C12 C15 . 1.507(17) ?
C12 C13 . 1.531(16) ?
C13 O2 . 1.209(15) ?
C13 O1 . 1.316(15) ?
C14 O1 . 1.47(2) ?
C15 O3 . 1.182(13) ?
C15 O4 . 1.352(13) ?
C16 O4 . 1.431(15) ?
C17 C18 . 1.378(16) ?
C17 C22 . 1.395(15) ?
C17 P1 . 1.809(11) ?
C18 C19 . 1.357(16) ?
C19 C20 . 1.346(18) ?
C20 C21 . 1.401(18) ?
C21 C22 . 1.411(16) ?
C23 C24 . 1.381(14) ?
C23 C28 . 1.398(15) ?
C23 P1 . 1.826(13) ?
C24 C25 . 1.367(16) ?
C25 C26 . 1.403(19) ?
C26 C27 . 1.37(2) ?
C27 C28 . 1.406(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Au1 Cl1 . . 178.3(2) ?
C2 C1 C12 . . 108.8(8) ?
C2 C1 P1 . . 111.7(7) ?
C12 C1 P1 . . 113.7(8) ?
C3 C2 C11 . . 119.4(11) ?
C3 C2 C1 . . 119.0(10) ?
C11 C2 C1 . . 121.5(9) ?
C2 C3 C4 . . 120.9(11) ?
C5 C4 C3 . . 119.9(11) ?
C4 C5 C6 . . 121.9(12) ?
C5 C6 C11 . . 120.2(12) ?
C5 C6 C7 . . 122.6(12) ?
C11 C6 C7 . . 117.3(12) ?
C8 C7 C6 . . 123.0(12) ?
C7 C8 C9 . . 119.4(12) ?
C10 C9 C8 . . 121.0(12) ?
C9 C10 C11 . . 121.1(12) ?
C6 C11 C10 . . 118.2(11) ?
C6 C11 C2 . . 117.7(10) ?
C10 C11 C2 . . 124.1(11) ?
C15 C12 C13 . . 111.8(9) ?
C15 C12 C1 . . 106.9(9) ?
C13 C12 C1 . . 113.8(9) ?
O2 C13 O1 . . 125.6(12) ?
O2 C13 C12 . . 122.1(11) ?
O1 C13 C12 . . 112.3(10) ?
O3 C15 O4 . . 124.7(11) ?
O3 C15 C12 . . 125.4(11) ?
O4 C15 C12 . . 109.9(9) ?
C18 C17 C22 . . 118.9(10) ?
C18 C17 P1 . . 120.4(8) ?
C22 C17 P1 . . 120.6(9) ?
C19 C18 C17 . . 121.1(11) ?
C20 C19 C18 . . 121.9(12) ?
C19 C20 C21 . . 119.3(11) ?
C20 C21 C22 . . 119.5(10) ?
C17 C22 C21 . . 119.3(11) ?
C24 C23 C28 . . 119.0(10) ?
C24 C23 P1 . . 122.3(8) ?
C28 C23 P1 . . 118.4(8) ?
C25 C24 C23 . . 121.8(10) ?
C24 C25 C26 . . 119.0(11) ?
C27 C26 C25 . . 120.8(13) ?
C26 C27 C28 . . 119.5(11) ?
C23 C28 C27 . . 119.8(9) ?
C13 O1 C14 . . 114.6(13) ?
C15 O4 C16 . . 114.8(9) ?
C17 P1 C23 . . 105.9(5) ?
C17 P1 C1 . . 106.1(5) ?
C23 P1 C1 . . 104.2(5) ?
C17 P1 Au1 . . 113.5(4) ?
C23 P1 Au1 . . 113.9(4) ?
C1 P1 Au1 . . 112.4(3) ?

####################################################################### 
# 
# 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_leung935
_database_code_depnum_ccdc_archive 'CCDC 1504889'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-12-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H37 Cl3 N O4 P Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         815.40
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4544(4)
_cell_length_b                   15.4951(6)
_cell_length_c                   12.6849(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.9464(16)
_cell_angle_gamma                90
_cell_volume                     1746.82(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.6290
_cell_measurement_theta_max      29.8577
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.380
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832

_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.74

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            38476
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         34.03
_diffrn_reflns_theta_full        34.03
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             14147
_reflns_number_gt                11864
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1181
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         14147
_refine_ls_number_parameters     437
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.0709P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.541
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 4733 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(17)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3560(5) 0.7259(3) 0.1873(3) 0.0139(7) Uani d . . . 1 . .
C C2 0.3475(5) 0.7332(3) 0.0752(4) 0.0185(8) Uani d . . . 1 . .
H H2 0.4055 0.6956 0.047 0.022 Uiso calc U . R 1 . .
C C3 0.2550(6) 0.7949(3) 0.0046(4) 0.0272(11) Uani d . . . 1 . .
H H3 0.248 0.7973 -0.0719 0.033 Uiso calc U . R 1 . .
C C4 0.1745(7) 0.8518(4) 0.0440(4) 0.0292(11) Uani d . . . 1 . .
H H4 0.1131 0.8943 -0.0043 0.035 Uiso calc U . R 1 . .
C C5 0.1834(7) 0.8470(3) 0.1552(5) 0.0276(11) Uani d . . . 1 . .
H H5 0.1277 0.8866 0.1828 0.033 Uiso calc U . R 1 . .
C C6 0.2722(5) 0.7854(3) 0.2266(4) 0.0178(8) Uani d . . . 1 . .
C C7 0.2766(5) 0.7764(3) 0.3457(4) 0.0196(9) Uani d . . . 1 . .
H H7A 0.2646 0.8337 0.3761 0.024 Uiso calc U . R 1 . .
H H7B 0.1933 0.7389 0.3485 0.024 Uiso calc U . R 1 . .
C C8 0.4126(6) 0.7049(3) 0.5194(4) 0.0233(9) Uani d . . . 1 . .
H H8A 0.5133 0.6897 0.5703 0.035 Uiso calc U . R 1 . .
H H8B 0.3482 0.6536 0.5041 0.035 Uiso calc U . R 1 . .
H H8C 0.3694 0.7494 0.5543 0.035 Uiso calc U . R 1 . .
C C9 0.5432(7) 0.8047(4) 0.4382(5) 0.0322(12) Uani d . . . 1 . .
H H9A 0.5227 0.8504 0.4845 0.048 Uiso calc U . R 1 . .
H H9B 0.5455 0.8295 0.3678 0.048 Uiso calc U . R 1 . .
H H9C 0.6406 0.7781 0.4787 0.048 Uiso calc U . R 1 . .
C C10 0.4069(5) 0.5151(3) 0.0628(3) 0.0153(8) Uani d . . . 1 . .
C C11 0.2542(5) 0.5301(3) 0.0351(4) 0.0192(8) Uani d . . . 1 . .
H H11 0.2179 0.5618 0.0847 0.023 Uiso calc U . R 1 . .
C C12 0.1539(6) 0.4988(4) -0.0655(4) 0.0276(10) Uani d . . . 1 . .
H H12 0.0494 0.5105 -0.0849 0.033 Uiso calc U . R 1 . .
C C13 0.2044(7) 0.4512(3) -0.1370(4) 0.0283(11) Uani d . . . 1 . .
H H13 0.1349 0.4291 -0.2048 0.034 Uiso calc U . R 1 . .
C C14 0.3571(7) 0.4357(3) -0.1100(4) 0.0278(11) Uani d . . . 1 . .
H H14 0.3926 0.403 -0.1592 0.033 Uiso calc U . R 1 . .
C C15 0.4581(6) 0.4683(3) -0.0105(4) 0.0217(9) Uani d . . . 1 . .
H H15 0.5629 0.4584 0.0075 0.026 Uiso calc U . R 1 . .
C C16 0.7082(5) 0.5822(3) 0.1798(3) 0.0128(7) Uani d . . . 1 . .
C C17 0.8145(5) 0.5246(3) 0.1681(4) 0.0170(8) Uani d . . . 1 . .
H H17 0.7998 0.4642 0.1727 0.02 Uiso calc U . R 1 . .
C C18 0.9427(5) 0.5553(3) 0.1495(4) 0.0198(8) Uani d . . . 1 . .
H H18 1.0149 0.5158 0.141 0.024 Uiso calc U . R 1 . .
C C19 0.9648(5) 0.6432(4) 0.1433(4) 0.0220(7) Uani d . . . 1 . .
H H19 1.0511 0.6642 0.1292 0.026 Uiso calc U . R 1 . .
C C20 0.8605(6) 0.7005(3) 0.1578(4) 0.0243(10) Uani d . . . 1 . .
H H20 0.876 0.7609 0.1547 0.029 Uiso calc U . R 1 . .
C C21 0.7343(6) 0.6702(3) 0.1768(4) 0.0191(9) Uani d . . . 1 . .
H H21 0.6643 0.71 0.1881 0.023 Uiso calc U . R 1 . .
C C22 0.5754(5) 0.4419(3) 0.2716(3) 0.0136(7) Uani d . . . 1 . .
H H22 0.6188 0.4057 0.2248 0.016 Uiso calc U . R 1 . .
C C23 0.6954(5) 0.4455(3) 0.3863(3) 0.0151(7) Uani d . . . 1 . .
C C24 0.6827(5) 0.5055(3) 0.4647(4) 0.0165(8) Uani d . . . 1 . .
C C25 0.7667(7) 0.5612(4) 0.6499(4) 0.0360(14) Uani d . . . 1 . .
H H25A 0.7874 0.6193 0.6281 0.054 Uiso calc U . R 1 . .
H H25B 0.8381 0.5475 0.7246 0.054 Uiso calc U . R 1 . .
H H25C 0.6639 0.5589 0.6515 0.054 Uiso calc U . R 1 . .
C C26 0.8188(5) 0.3863(3) 0.4014(4) 0.0160(8) Uani d . . . 1 . .
C C27 1.0361(6) 0.3178(3) 0.5225(4) 0.0258(10) Uani d . . . 1 . .
H H27A 0.9899 0.261 0.5001 0.039 Uiso calc U . R 1 . .
H H27B 1.1007 0.3161 0.6015 0.039 Uiso calc U . R 1 . .
H H27C 1.0968 0.3328 0.4761 0.039 Uiso calc U . R 1 . .
C C28 0.4291(5) 0.3977(3) 0.2652(3) 0.0142(7) Uani d . . . 1 . .
C C29 0.3263(5) 0.4366(3) 0.3045(4) 0.0188(8) Uani d . . . 1 . .
H H29 0.3491 0.4916 0.3393 0.023 Uiso calc U . R 1 . .
C C30 0.1877(5) 0.3971(3) 0.2947(4) 0.0200(8) Uani d . . . 1 . .
H H30 0.1211 0.425 0.3255 0.024 Uiso calc U . R 1 . .
C C31 0.1481(6) 0.3199(3) 0.2419(4) 0.0242(10) Uani d . . . 1 . .
H H31 0.0522 0.2956 0.2322 0.029 Uiso calc U . R 1 . .
C C32 0.2512(6) 0.2759(3) 0.2014(4) 0.0212(9) Uani d . . . 1 . .
C C33 0.3951(5) 0.3130(3) 0.2156(3) 0.0167(8) Uani d . . . 1 . .
C C34 0.4992(6) 0.2617(3) 0.1847(4) 0.0200(9) Uani d . . . 1 . .
H H34 0.5968 0.284 0.1956 0.024 Uiso calc U . R 1 . .
C C35 0.4624(7) 0.1807(3) 0.1395(4) 0.0277(11) Uani d . . . 1 . .
H H35 0.5349 0.1468 0.1218 0.033 Uiso calc U . R 1 . .
C C36 0.3153(6) 0.1482(4) 0.1195(4) 0.0300(10) Uani d . . . 1 . .
H H36 0.2876 0.0936 0.0846 0.036 Uiso calc U . R 1 . .
C C37 0.2144(7) 0.1944(4) 0.1500(4) 0.0295(12) Uani d . . . 1 . .
H H37 0.1166 0.1715 0.1364 0.035 Uiso calc U . R 1 . .
C C38 0.1177(7) 0.5492(3) 0.5801(4) 0.0293(11) Uani d . . . 1 . .
H H38 0.0492 0.507 0.5982 0.035 Uiso calc U . R 1 . .
Cl Cl1 0.03664(19) 0.57897(10) 0.43948(12) 0.0373(3) Uani d . . . 1 . .
Cl Cl2 0.29337(19) 0.49773(10) 0.60211(14) 0.0414(4) Uani d . . . 1 . .
Cl Cl3 0.1414(2) 0.63740(13) 0.66925(13) 0.0496(4) Uani d . . . 1 . .
N N1 0.4229(4) 0.7382(2) 0.4136(3) 0.0142(6) Uani d . . . 1 . .
O O1 0.5841(4) 0.5648(2) 0.4474(3) 0.0192(6) Uani d . . . 1 . .
O O2 0.7825(4) 0.4998(2) 0.5706(3) 0.0248(7) Uani d . . . 1 . .
O O3 0.8345(4) 0.3425(2) 0.3266(3) 0.0239(7) Uani d . . . 1 . .
O O4 0.9208(4) 0.3812(2) 0.5077(3) 0.0193(6) Uani d . . . 1 . .
P P1 0.53468(12) 0.54777(7) 0.20040(9) 0.01166(19) Uani d . . . 1 . .
Pd Pd1 0.47043(3) 0.64351(2) 0.30709(2) 0.01263(7) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.400(6) ?
C1 C6 . 1.413(6) ?
C1 Pd1 . 1.997(4) ?
C2 C3 . 1.395(7) ?
C3 C4 . 1.367(8) ?
C4 C5 . 1.386(7) ?
C5 C6 . 1.385(7) ?
C6 C7 . 1.503(6) ?
C7 N1 . 1.480(6) ?
C8 N1 . 1.471(6) ?
C9 N1 . 1.487(6) ?
C10 C11 . 1.384(7) ?
C10 C15 . 1.390(6) ?
C10 P1 . 1.823(4) ?
C11 C12 . 1.391(7) ?
C12 C13 . 1.376(8) ?
C13 C14 . 1.386(8) ?
C14 C15 . 1.392(7) ?
C16 C21 . 1.388(7) ?
C16 C17 . 1.390(6) ?
C16 P1 . 1.827(4) ?
C17 C18 . 1.395(6) ?
C18 C19 . 1.385(8) ?
C19 C20 . 1.384(7) ?
C20 C21 . 1.378(7) ?
C22 C23 . 1.510(6) ?
C22 C28 . 1.520(6) ?
C22 P1 . 1.849(4) ?
C23 C24 . 1.397(6) ?
C23 C26 . 1.444(6) ?
C24 O1 . 1.274(5) ?
C24 O2 . 1.355(5) ?
C25 O2 . 1.430(6) ?
C26 O3 . 1.216(5) ?
C26 O4 . 1.367(5) ?
C27 O4 . 1.432(6) ?
C28 C29 . 1.374(6) ?
C28 C33 . 1.445(6) ?
C29 C30 . 1.413(7) ?
C30 C31 . 1.360(7) ?
C31 C32 . 1.422(7) ?
C32 C37 . 1.410(7) ?
C32 C33 . 1.430(7) ?
C33 C34 . 1.420(7) ?
C34 C35 . 1.374(7) ?
C35 C36 . 1.419(8) ?
C36 C37 . 1.350(9) ?
C38 Cl3 . 1.739(6) ?
C38 Cl1 . 1.746(5) ?
C38 Cl2 . 1.777(6) ?
N1 Pd1 . 2.144(3) ?
O1 Pd1 . 2.123(3) ?
P1 Pd1 . 2.2277(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 117.4(4) ?
C2 C1 Pd1 . . 130.7(3) ?
C6 C1 Pd1 . . 111.8(3) ?
C3 C2 C1 . . 120.9(4) ?
C4 C3 C2 . . 120.8(5) ?
C3 C4 C5 . . 119.3(5) ?
C6 C5 C4 . . 121.1(5) ?
C5 C6 C1 . . 120.4(4) ?
C5 C6 C7 . . 121.6(4) ?
C1 C6 C7 . . 117.9(4) ?
N1 C7 C6 . . 108.8(4) ?
C11 C10 C15 . . 119.3(4) ?
C11 C10 P1 . . 119.3(3) ?
C15 C10 P1 . . 121.1(4) ?
C10 C11 C12 . . 120.0(5) ?
C13 C12 C11 . . 120.7(5) ?
C12 C13 C14 . . 119.8(5) ?
C13 C14 C15 . . 119.8(5) ?
C10 C15 C14 . . 120.5(5) ?
C21 C16 C17 . . 119.1(4) ?
C21 C16 P1 . . 117.9(3) ?
C17 C16 P1 . . 123.0(3) ?
C16 C17 C18 . . 120.0(4) ?
C19 C18 C17 . . 120.1(4) ?
C20 C19 C18 . . 119.7(4) ?
C21 C20 C19 . . 120.2(4) ?
C20 C21 C16 . . 120.8(4) ?
C23 C22 C28 . . 116.0(3) ?
C23 C22 P1 . . 113.6(3) ?
C28 C22 P1 . . 109.8(3) ?
C24 C23 C26 . . 126.1(4) ?
C24 C23 C22 . . 119.5(4) ?
C26 C23 C22 . . 114.3(4) ?
O1 C24 O2 . . 116.1(4) ?
O1 C24 C23 . . 126.4(4) ?
O2 C24 C23 . . 117.5(4) ?
O3 C26 O4 . . 120.3(4) ?
O3 C26 C23 . . 124.0(4) ?
O4 C26 C23 . . 115.7(4) ?
C29 C28 C33 . . 118.5(4) ?
C29 C28 C22 . . 121.8(4) ?
C33 C28 C22 . . 119.7(4) ?
C28 C29 C30 . . 121.9(4) ?
C31 C30 C29 . . 121.1(5) ?
C30 C31 C32 . . 119.5(4) ?
C37 C32 C31 . . 120.4(5) ?
C37 C32 C33 . . 119.4(5) ?
C31 C32 C33 . . 120.1(4) ?
C34 C33 C32 . . 117.4(4) ?
C34 C33 C28 . . 123.8(4) ?
C32 C33 C28 . . 118.7(4) ?
C35 C34 C33 . . 121.7(5) ?
C34 C35 C36 . . 119.5(5) ?
C37 C36 C35 . . 120.4(5) ?
C36 C37 C32 . . 121.4(5) ?
Cl3 C38 Cl1 . . 111.8(3) ?
Cl3 C38 Cl2 . . 110.1(3) ?
Cl1 C38 Cl2 . . 109.9(3) ?
C8 N1 C7 . . 109.4(4) ?
C8 N1 C9 . . 109.6(4) ?
C7 N1 C9 . . 109.9(4) ?
C8 N1 Pd1 . . 115.4(3) ?
C7 N1 Pd1 . . 105.2(2) ?
C9 N1 Pd1 . . 107.3(3) ?
C24 O1 Pd1 . . 133.6(3) ?
C24 O2 C25 . . 116.7(4) ?
C26 O4 C27 . . 114.7(4) ?
C10 P1 C16 . . 106.2(2) ?
C10 P1 C22 . . 100.42(19) ?
C16 P1 C22 . . 106.36(19) ?
C10 P1 Pd1 . . 122.52(15) ?
C16 P1 Pd1 . . 109.67(14) ?
C22 P1 Pd1 . . 110.42(14) ?
C1 Pd1 O1 . . 173.37(15) ?
C1 Pd1 N1 . . 82.32(15) ?
O1 Pd1 N1 . . 91.12(13) ?
C1 Pd1 P1 . . 98.78(12) ?
O1 Pd1 P1 . . 87.82(9) ?
N1 Pd1 P1 . . 176.45(10) ?

####################################################################### 
# 
# 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_leung939s
_database_code_depnum_ccdc_archive 'CCDC 1504890'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-12-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H50 Cl4 O8 P2 Pd2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1279.51
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.97000(10)
_cell_length_b                   19.8122(2)
_cell_length_c                   12.56070(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.4988(6)
_cell_angle_gamma                90
_cell_volume                     2588.89(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      3.7107
_cell_measurement_theta_max      67.0992
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292

_exptl_absorpt_coefficient_mu    8.553
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.63

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29310
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         67.52
_diffrn_reflns_theta_full        67.52
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             8900
_reflns_number_gt                8525
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0829
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         8900
_refine_ls_number_parameters     701
_refine_ls_number_restraints     200
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.587
_refine_diff_density_min         -1.454
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(8)

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'
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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4244(6) 0.4124(4) 0.5705(5) 0.0107(12) Uani d . . . 1.0 . .
C C2 0.5394(6) 0.4062(4) 0.5413(6) 0.0121(13) Uani d . . . 1.0 . .
H H2 0.6202 0.4062 0.5988 0.014 Uiso calc U . R 1.0 . .
C C3 0.5347(7) 0.4001(3) 0.4314(6) 0.0146(14) Uani d . . . 1.0 . .
H H3 0.6125 0.3962 0.4138 0.018 Uiso calc U . R 1.0 . .
C C4 0.4150(7) 0.3996(3) 0.3433(6) 0.0118(14) Uani d . . . 1.0 . .
C C5 0.4091(7) 0.3922(3) 0.2302(6) 0.0131(14) Uani d . . . 1.0 . .
H H5 0.4868 0.3876 0.2126 0.016 Uiso calc U . R 1.0 . .
C C6 0.2949(8) 0.3914(4) 0.1457(6) 0.0178(15) Uani d . . . 1.0 . .
H H6 0.293 0.387 0.0698 0.021 Uiso calc U . R 1.0 . .
C C7 0.1796(7) 0.3970(3) 0.1717(6) 0.0161(15) Uani d . . . 1.0 . .
H H7 0.0996 0.3961 0.1132 0.019 Uiso calc U . R 1.0 . .
C C8 0.1821(7) 0.4039(4) 0.2813(6) 0.0143(14) Uani d . . . 1.0 . .
H H8 0.1032 0.4075 0.297 0.017 Uiso calc U . R 1.0 . .
C C9 0.2985(6) 0.4058(3) 0.3712(5) 0.0099(13) Uani d . . . 1.0 . .
C C10 0.3071(6) 0.4128(4) 0.4867(5) 0.0096(12) Uani d . . . 1.0 . .
C C11 0.1866(6) 0.4165(4) 0.5211(5) 0.0097(12) Uani d . . . 1.0 . .
H H11 0.1191 0.3865 0.4713 0.012 Uiso calc U . R 1.0 . .
C C12 0.1291(7) 0.4880(3) 0.5240(6) 0.0117(13) Uani d . . . 1.0 . .
H H12 0.1812 0.511 0.5947 0.014 Uiso calc U . R 1.0 . .
C C13 0.1340(6) 0.5312(4) 0.4247(5) 0.0128(13) Uani d . . . 1.0 . .
C C14 0.0215(8) 0.5649(4) 0.2390(7) 0.0251(17) Uani d . . . 1.0 . .
H H14A 0.0449 0.6119 0.26 0.038 Uiso calc U . R 1.0 . .
H H14B -0.0651 0.5633 0.1843 0.038 Uiso calc U . R 1.0 . .
H H14C 0.0831 0.5453 0.2057 0.038 Uiso calc U . R 1.0 . .
C C15 -0.0088(7) 0.4817(4) 0.5262(6) 0.0135(14) Uani d . . . 1.0 . .
C C16 -0.1731(8) 0.5371(5) 0.5768(8) 0.031(2) Uani d . . . 1.0 . .
H H16A -0.2351 0.5255 0.5038 0.047 Uiso calc U . R 1.0 . .
H H16B -0.1935 0.5818 0.6 0.047 Uiso calc U . R 1.0 . .
H H16C -0.1777 0.5035 0.6327 0.047 Uiso calc U . R 1.0 . .
C C17 0.1361(6) 0.4081(4) 0.7426(5) 0.0100(12) Uani d . . . 1.0 . .
C C18 0.1700(7) 0.4647(3) 0.8113(6) 0.0124(13) Uani d . . . 1.0 . .
H H18 0.2455 0.4894 0.8148 0.015 Uiso calc U . R 1.0 . .
C C19 0.0922(7) 0.4854(4) 0.8755(6) 0.0147(14) Uani d . . . 1.0 . .
H H19 0.1153 0.524 0.9227 0.018 Uiso calc U . R 1.0 . .
C C20 -0.0174(7) 0.4497(4) 0.8698(6) 0.0155(14) Uani d . . . 1.0 . .
H H20 -0.0688 0.4632 0.9143 0.019 Uiso calc U . R 1.0 . .
C C21 -0.0530(7) 0.3944(3) 0.7999(6) 0.0138(14) Uani d . . . 1.0 . .
H H21 -0.1304 0.3711 0.7944 0.017 Uiso calc U . R 1.0 . .
C C22 0.0242(7) 0.3727(3) 0.7373(6) 0.0119(13) Uani d . . . 1.0 . .
H H22 0.0008 0.3338 0.691 0.014 Uiso calc U . R 1.0 . .
C C23 0.2217(6) 0.2900(3) 0.6506(6) 0.0114(13) Uani d . . . 1.0 . .
C C24 0.3077(7) 0.2495(4) 0.7308(6) 0.0140(14) Uani d . . . 1.0 . .
H H24 0.3793 0.2693 0.7857 0.017 Uiso calc U . R 1.0 . .
C C25 0.2886(7) 0.1799(4) 0.7305(6) 0.0147(14) Uani d . . . 1.0 . .
H H25 0.3449 0.1524 0.7869 0.018 Uiso calc U . R 1.0 . .
C C26 0.1871(7) 0.1512(4) 0.6477(6) 0.0157(14) Uani d . . . 1.0 . .
H H26 0.1751 0.1037 0.6468 0.019 Uiso calc U . R 1.0 . .
C C27 0.1024(7) 0.1907(4) 0.5658(7) 0.0181(15) Uani d . . . 1.0 . .
H H27 0.0336 0.1704 0.5089 0.022 Uiso calc U . R 1.0 . .
C C28 0.1193(7) 0.2609(4) 0.5677(6) 0.0154(14) Uani d . . . 1.0 . .
H H28 0.061 0.2885 0.5128 0.019 Uiso calc U . R 1.0 . .
C C29 0.4410(6) 0.5799(3) 0.9910(5) 0.0102(13) Uani d . . . 1.0 . .
C C30 0.4186(7) 0.5451(3) 1.0820(5) 0.0118(14) Uani d . . . 1.0 . .
H H30 0.4352 0.498 1.0912 0.014 Uiso calc U . R 1.0 . .
C C31 0.3728(7) 0.5794(4) 1.1568(6) 0.0139(14) Uani d . . . 1.0 . .
H H31 0.3564 0.5554 1.2163 0.017 Uiso calc U . R 1.0 . .
C C32 0.3497(6) 0.6498(3) 1.1468(6) 0.0111(13) Uani d . . . 1.0 . .
C C33 0.3142(6) 0.6862(4) 1.2291(6) 0.0127(13) Uani d . . . 1.0 . .
H H33 0.302 0.6629 1.2911 0.015 Uiso calc U . R 1.0 . .
C C34 0.2973(7) 0.7550(4) 1.2202(6) 0.0133(14) Uani d . . . 1.0 . .
H H34 0.276 0.7791 1.2772 0.016 Uiso calc U . R 1.0 . .
C C35 0.3115(7) 0.7899(4) 1.1271(6) 0.0115(14) Uani d . . . 1.0 . .
H H35 0.2989 0.8373 1.1211 0.014 Uiso calc U . R 1.0 . .
C C36 0.3438(7) 0.7552(4) 1.0446(6) 0.0133(14) Uani d . . . 1.0 . .
H H36 0.3501 0.7789 0.9808 0.016 Uiso calc U . R 1.0 . .
C C37 0.3675(6) 0.6850(3) 1.0535(6) 0.0088(13) Uani d . . . 1.0 . .
C C38 0.4115(6) 0.6479(3) 0.9743(5) 0.0088(12) Uani d . . . 1.0 . .
C C39 0.4258(6) 0.6812(3) 0.8712(5) 0.0086(13) Uani d . . . 1.0 . .
H H39 0.4495 0.7298 0.886 0.01 Uiso calc U . R 1.0 . .
C C40 0.3045(7) 0.6734(4) 0.7650(6) 0.0111(13) Uani d U . D 1.0 . .
H H40 0.307 0.6275 0.7326 0.013 Uiso calc U . R 1.0 A 1
C C41 0.180(2) 0.6795(10) 0.794(3) 0.013(3) Uani d U P D 0.67(11) B 1
C C42 -0.011(3) 0.7416(19) 0.766(4) 0.025(6) Uani d U P D 0.67(11) B 1
H H42A -0.0588 0.6994 0.7426 0.038 Uiso calc U P R 0.67(11) B 1
H H42B -0.0593 0.779 0.7206 0.038 Uiso calc U P R 0.67(11) B 1
H H42C 0.0003 0.75 0.8454 0.038 Uiso calc U P R 0.67(11) B 1
O O5 0.115(2) 0.7362(11) 0.749(3) 0.015(4) Uani d U P D 0.67(11) B 1
O O6 0.138(2) 0.6378(11) 0.843(3) 0.016(4) Uani d U P D 0.67(11) B 1
C C41A 0.176(5) 0.679(2) 0.787(8) 0.015(5) Uani d U P D 0.33(11) B 2
C C42A 0.009(4) 0.754(3) 0.792(6) 0.018(9) Uani d U P D 0.33(11) B 2
H H42D -0.0484 0.7167 0.7577 0.027 Uiso calc U P R 0.33(11) B 2
H H42E -0.0271 0.7966 0.7568 0.027 Uiso calc U P R 0.33(11) B 2
H H42F 0.0192 0.7558 0.8728 0.027 Uiso calc U P R 0.33(11) B 2
O O5A 0.136(5) 0.7430(15) 0.778(5) 0.016(5) Uani d U P D 0.33(11) B 2
O O6A 0.129(5) 0.630(2) 0.815(6) 0.025(9) Uani d U P D 0.33(11) B 2
C C43 0.3068(6) 0.7255(4) 0.6767(5) 0.0113(14) Uani d . . . 1.0 . .
C C44 0.2339(8) 0.7498(5) 0.4846(6) 0.0250(18) Uani d . . . 1.0 . .
H H44A 0.1902 0.7913 0.4945 0.037 Uiso calc U . R 1.0 . .
H H44B 0.1864 0.7289 0.4126 0.037 Uiso calc U . R 1.0 . .
H H44C 0.3214 0.7605 0.4855 0.037 Uiso calc U . R 1.0 . .
C C45 0.7081(7) 0.6692(3) 0.9397(5) 0.0117(13) Uani d . . . 1.0 . .
C C46 0.8206(7) 0.6346(4) 0.9478(6) 0.0201(15) Uani d . . . 1.0 . .
H H46 0.8168 0.5923 0.9112 0.024 Uiso calc U . R 1.0 . .
C C47 0.9401(7) 0.6620(4) 1.0098(7) 0.0233(17) Uani d . . . 1.0 . .
H H47 1.0171 0.6383 1.0151 0.028 Uiso calc U . R 1.0 . .
C C48 0.9454(7) 0.7238(4) 1.0632(6) 0.0234(17) Uani d . . . 1.0 . .
H H48 1.026 0.7424 1.1055 0.028 Uiso calc U . R 1.0 . .
C C49 0.8321(8) 0.7582(4) 1.0546(7) 0.0240(17) Uani d . . . 1.0 . .
H H49 0.8354 0.8006 1.0909 0.029 Uiso calc U . R 1.0 . .
C C50 0.7147(8) 0.7311(4) 0.9935(6) 0.0189(15) Uani d . . . 1.0 . .
H H50 0.6379 0.7549 0.9883 0.023 Uiso calc U . R 1.0 . .
C C51 0.5657(6) 0.6487(3) 0.7107(6) 0.0110(13) Uani d . . . 1.0 . .
C C52 0.5096(6) 0.6034(4) 0.6224(6) 0.0124(13) Uani d . . . 1.0 . .
H H52 0.4707 0.5631 0.6369 0.015 Uiso calc U . R 1.0 . .
C C53 0.5107(7) 0.6169(4) 0.5150(6) 0.0159(14) Uani d . . . 1.0 . .
H H53 0.4734 0.5858 0.4562 0.019 Uiso calc U . R 1.0 . .
C C54 0.5667(7) 0.6767(4) 0.4923(6) 0.0187(15) Uani d . . . 1.0 . .
H H54 0.5678 0.6858 0.4183 0.022 Uiso calc U . R 1.0 . .
C C55 0.6210(7) 0.7227(4) 0.5787(6) 0.0175(15) Uani d . . . 1.0 . .
H H55 0.6572 0.7636 0.563 0.021 Uiso calc U . R 1.0 . .
C C56 0.6219(7) 0.7090(4) 0.6862(6) 0.0156(14) Uani d . . . 1.0 . .
H H56 0.6606 0.74 0.7448 0.019 Uiso calc U . R 1.0 . .
C C57 0.7847(9) 0.4103(5) 0.2250(7) 0.0317(18) Uani d . . . 1.0 . .
H H57A 0.7273 0.3714 0.2228 0.038 Uiso calc U . R 1.0 . .
H H57B 0.8603 0.406 0.2934 0.038 Uiso calc U . R 1.0 . .
Cl Cl1 0.65053(14) 0.47114(7) 0.79258(12) 0.0106(3) Uani d . . . 1.0 . .
Cl Cl2 0.47106(14) 0.41420(8) 0.93570(11) 0.0109(3) Uani d . . . 1.0 . .
Cl Cl3 0.83605(19) 0.40818(14) 0.10556(16) 0.0359(5) Uani d . . . 1.0 . .
Cl Cl4 0.70289(19) 0.48549(10) 0.23197(18) 0.0298(4) Uani d . . . 1.0 . .
O O1 0.0238(4) 0.5267(3) 0.3383(4) 0.0169(10) Uani d . . . 1.0 . .
O O2 0.2251(5) 0.5650(3) 0.4235(5) 0.0213(11) Uani d . . . 1.0 . .
O O3 -0.0429(5) 0.5378(3) 0.5679(4) 0.0216(11) Uani d . . . 1.0 . .
O O4 -0.0775(5) 0.4333(3) 0.4933(4) 0.0202(12) Uani d . . . 1.0 . .
O O7 0.2392(5) 0.7034(3) 0.5747(4) 0.0170(10) Uani d . . . 1.0 . .
O O8 0.3581(5) 0.7798(2) 0.6966(4) 0.0175(11) Uani d . . . 1.0 . .
P P1 0.24230(15) 0.38083(8) 0.66507(13) 0.0079(3) Uani d . . . 1.0 . .
P P2 0.56051(15) 0.63274(8) 0.84999(13) 0.0082(3) Uani d . . . 1.0 . .
Pd Pd1 0.44238(4) 0.41549(2) 0.73399(3) 0.00692(12) Uani d . . . 1.0 . .
Pd Pd2 0.52872(4) 0.52874(2) 0.89688(3) 0.00723(12) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.380(9) ?
C1 C2 . 1.427(9) ?
C1 Pd1 . 2.001(6) ?
C2 C3 . 1.370(10) ?
C3 C4 . 1.424(11) ?
C4 C5 . 1.409(10) ?
C4 C9 . 1.433(9) ?
C5 C6 . 1.362(11) ?
C6 C7 . 1.408(11) ?
C7 C8 . 1.374(11) ?
C8 C9 . 1.411(10) ?
C9 C10 . 1.430(9) ?
C10 C11 . 1.518(8) ?
C11 C12 . 1.555(10) ?
C11 P1 . 1.855(6) ?
C12 C13 . 1.527(9) ?
C12 C15 . 1.527(9) ?
C13 O2 . 1.206(9) ?
C13 O1 . 1.348(8) ?
C14 O1 . 1.452(9) ?
C15 O4 . 1.209(9) ?
C15 O3 . 1.332(9) ?
C16 O3 . 1.468(9) ?
C17 C18 . 1.393(10) ?
C17 C22 . 1.396(10) ?
C17 P1 . 1.822(6) ?
C18 C19 . 1.409(10) ?
C19 C20 . 1.377(11) ?
C20 C21 . 1.381(11) ?
C21 C22 . 1.394(10) ?
C23 C28 . 1.391(10) ?
C23 C24 . 1.396(10) ?
C23 P1 . 1.816(7) ?
C24 C25 . 1.393(11) ?
C25 C26 . 1.382(11) ?
C26 C27 . 1.388(11) ?
C27 C28 . 1.402(11) ?
C29 C38 . 1.387(10) ?
C29 C30 . 1.421(9) ?
C29 Pd2 . 2.017(7) ?
C30 C31 . 1.378(10) ?
C31 C32 . 1.416(10) ?
C32 C33 . 1.413(10) ?
C32 C37 . 1.429(10) ?
C33 C34 . 1.376(10) ?
C34 C35 . 1.410(10) ?
C35 C36 . 1.380(10) ?
C36 C37 . 1.413(10) ?
C37 C38 . 1.436(10) ?
C38 C39 . 1.506(9) ?
C39 C40 . 1.564(9) ?
C39 P2 . 1.851(6) ?
C40 C41A . 1.52(2) ?
C40 C43 . 1.523(9) ?
C40 C41 . 1.528(13) ?
C41 O6 . 1.206(15) ?
C41 O5 . 1.348(17) ?
C42 O5 . 1.470(14) ?
C41A O6A . 1.20(2) ?
C41A O5A . 1.33(2) ?
C42A O5A . 1.47(2) ?
C43 O8 . 1.202(9) ?
C43 O7 . 1.334(9) ?
C44 O7 . 1.444(9) ?
C45 C46 . 1.388(11) ?
C45 C50 . 1.390(10) ?
C45 P2 . 1.804(7) ?
C46 C47 . 1.403(11) ?
C47 C48 . 1.389(13) ?
C48 C49 . 1.392(12) ?
C49 C50 . 1.381(11) ?
C51 C52 . 1.408(10) ?
C51 C56 . 1.421(10) ?
C51 P2 . 1.797(7) ?
C52 C53 . 1.379(10) ?
C53 C54 . 1.404(11) ?
C54 C55 . 1.398(11) ?
C55 C56 . 1.375(11) ?
C57 Cl4 . 1.755(10) ?
C57 Cl3 . 1.763(8) ?
Cl1 Pd1 . 2.4300(15) ?
Cl1 Pd2 . 2.4322(15) ?
Cl2 Pd2 . 2.4461(17) ?
Cl2 Pd1 . 2.4521(14) ?
P1 Pd1 . 2.1983(16) ?
P2 Pd2 . 2.2008(17) ?
Pd1 Pd2 . 2.9813(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 119.4(6) ?
C10 C1 Pd1 . . 123.2(4) ?
C2 C1 Pd1 . . 117.3(5) ?
C3 C2 C1 . . 120.9(6) ?
C2 C3 C4 . . 120.9(6) ?
C5 C4 C3 . . 121.3(6) ?
C5 C4 C9 . . 119.8(6) ?
C3 C4 C9 . . 118.9(6) ?
C6 C5 C4 . . 121.6(7) ?
C5 C6 C7 . . 119.3(7) ?
C8 C7 C6 . . 120.5(7) ?
C7 C8 C9 . . 121.9(6) ?
C8 C9 C10 . . 124.4(6) ?
C8 C9 C4 . . 116.9(6) ?
C10 C9 C4 . . 118.7(6) ?
C1 C10 C9 . . 121.2(5) ?
C1 C10 C11 . . 117.9(5) ?
C9 C10 C11 . . 120.7(5) ?
C10 C11 C12 . . 116.6(6) ?
C10 C11 P1 . . 102.2(4) ?
C12 C11 P1 . . 109.6(4) ?
C13 C12 C15 . . 110.7(5) ?
C13 C12 C11 . . 111.8(5) ?
C15 C12 C11 . . 109.7(5) ?
O2 C13 O1 . . 124.2(6) ?
O2 C13 C12 . . 124.4(6) ?
O1 C13 C12 . . 111.4(6) ?
O4 C15 O3 . . 125.1(6) ?
O4 C15 C12 . . 124.9(6) ?
O3 C15 C12 . . 110.0(6) ?
C18 C17 C22 . . 119.5(6) ?
C18 C17 P1 . . 118.6(5) ?
C22 C17 P1 . . 121.8(5) ?
C17 C18 C19 . . 119.8(6) ?
C20 C19 C18 . . 119.9(7) ?
C19 C20 C21 . . 120.5(6) ?
C20 C21 C22 . . 120.2(6) ?
C21 C22 C17 . . 120.0(6) ?
C28 C23 C24 . . 120.2(6) ?
C28 C23 P1 . . 122.1(6) ?
C24 C23 P1 . . 117.6(5) ?
C25 C24 C23 . . 120.0(7) ?
C26 C25 C24 . . 119.6(7) ?
C25 C26 C27 . . 121.1(7) ?
C26 C27 C28 . . 119.5(7) ?
C23 C28 C27 . . 119.6(7) ?
C38 C29 C30 . . 120.0(6) ?
C38 C29 Pd2 . . 122.2(5) ?
C30 C29 Pd2 . . 117.7(5) ?
C31 C30 C29 . . 120.2(6) ?
C30 C31 C32 . . 121.3(6) ?
C33 C32 C31 . . 121.3(6) ?
C33 C32 C37 . . 119.6(6) ?
C31 C32 C37 . . 119.0(6) ?
C34 C33 C32 . . 120.5(6) ?
C33 C34 C35 . . 120.4(6) ?
C36 C35 C34 . . 120.1(6) ?
C35 C36 C37 . . 121.0(6) ?
C36 C37 C32 . . 118.3(6) ?
C36 C37 C38 . . 122.8(6) ?
C32 C37 C38 . . 118.8(6) ?
C29 C38 C37 . . 120.4(6) ?
C29 C38 C39 . . 118.2(6) ?
C37 C38 C39 . . 121.4(6) ?
C38 C39 C40 . . 113.4(5) ?
C38 C39 P2 . . 101.7(4) ?
C40 C39 P2 . . 109.1(4) ?
C41A C40 C43 . . 108.(2) ?
C43 C40 C41 . . 109.9(10) ?
C41A C40 C39 . . 115.(4) ?
C43 C40 C39 . . 110.3(5) ?
C41 C40 C39 . . 112.0(17) ?
O6 C41 O5 . . 123.3(15) ?
O6 C41 C40 . . 125.4(16) ?
O5 C41 C40 . . 111.1(14) ?
C41 O5 C42 . . 113.4(14) ?
O6A C41A O5A . . 129.(3) ?
O6A C41A C40 . . 120.(3) ?
O5A C41A C40 . . 111.(2) ?
C41A O5A C42A . . 115.(3) ?
O8 C43 O7 . . 125.0(6) ?
O8 C43 C40 . . 124.8(6) ?
O7 C43 C40 . . 110.1(6) ?
C46 C45 C50 . . 119.4(7) ?
C46 C45 P2 . . 116.7(5) ?
C50 C45 P2 . . 123.7(6) ?
C45 C46 C47 . . 120.1(7) ?
C48 C47 C46 . . 119.8(7) ?
C47 C48 C49 . . 119.7(7) ?
C50 C49 C48 . . 120.3(8) ?
C49 C50 C45 . . 120.6(7) ?
C52 C51 C56 . . 118.5(6) ?
C52 C51 P2 . . 120.9(5) ?
C56 C51 P2 . . 120.6(5) ?
C53 C52 C51 . . 120.6(7) ?
C52 C53 C54 . . 120.2(7) ?
C55 C54 C53 . . 119.9(7) ?
C56 C55 C54 . . 120.1(7) ?
C55 C56 C51 . . 120.7(7) ?
Cl4 C57 Cl3 . . 111.7(5) ?
Pd1 Cl1 Pd2 . . 75.64(4) ?
Pd2 Cl2 Pd1 . . 74.98(4) ?
C13 O1 C14 . . 115.1(6) ?
C15 O3 C16 . . 115.0(7) ?
C43 O7 C44 . . 114.6(6) ?
C23 P1 C17 . . 105.5(3) ?
C23 P1 C11 . . 106.7(3) ?
C17 P1 C11 . . 109.8(3) ?
C23 P1 Pd1 . . 115.2(2) ?
C17 P1 Pd1 . . 115.1(2) ?
C11 P1 Pd1 . . 104.1(2) ?
C51 P2 C45 . . 103.8(3) ?
C51 P2 C39 . . 108.8(3) ?
C45 P2 C39 . . 107.5(3) ?
C51 P2 Pd2 . . 118.8(2) ?
C45 P2 Pd2 . . 113.3(2) ?
C39 P2 Pd2 . . 104.2(2) ?
C1 Pd1 P1 . . 79.93(18) ?
C1 Pd1 Cl1 . . 95.85(18) ?
P1 Pd1 Cl1 . . 170.35(6) ?
C1 Pd1 Cl2 . . 177.2(2) ?
P1 Pd1 Cl2 . . 100.86(5) ?
Cl1 Pd1 Cl2 . . 83.78(5) ?
C1 Pd1 Pd2 . . 129.3(2) ?
P1 Pd1 Pd2 . . 124.43(4) ?
Cl1 Pd1 Pd2 . . 52.21(4) ?
Cl2 Pd1 Pd2 . . 52.42(4) ?
C29 Pd2 P2 . . 80.3(2) ?
C29 Pd2 Cl1 . . 175.41(19) ?
P2 Pd2 Cl1 . . 97.72(6) ?
C29 Pd2 Cl2 . . 98.5(2) ?
P2 Pd2 Cl2 . . 174.15(6) ?
Cl1 Pd2 Cl2 . . 83.86(5) ?
C29 Pd2 Pd1 . . 132.32(19) ?
P2 Pd2 Pd1 . . 124.32(4) ?
Cl1 Pd2 Pd1 . . 52.15(4) ?
Cl2 Pd2 Pd1 . . 52.60(3) ?

####################################################################### 
# 
# 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_leung942s
_database_code_depnum_ccdc_archive 'CCDC 1504891'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-12-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 Cl O11 P Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         715.34
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.62424(9)
_cell_length_b                   10.81406(10)
_cell_length_c                   25.3404(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2911.39(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      3.4883
_cell_measurement_theta_max      67.2723
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456

_exptl_absorpt_coefficient_mu    7.035
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.60

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            14284
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         67.38
_diffrn_reflns_theta_full        67.38
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             5015
_reflns_number_gt                4886
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0826
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.979
_refine_ls_number_reflns         5015
_refine_ls_number_parameters     562
_refine_ls_number_restraints     953
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.435
_refine_diff_density_min         -1.178
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1968 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(4)

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'
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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.97856(3) 0.47057(3) 0.81995(2) 0.01451(12) Uani d . . . 1.0 . .
C C1 0.9514(5) 0.3285(5) 0.86898(19) 0.0189(11) Uani d . . . 1.0 . .
C C2 1.0502(5) 0.2414(6) 0.8744(2) 0.0223(12) Uani d . . . 1.0 . .
H H2 1.1242 0.2495 0.8536 0.027 Uiso calc U . R 1.0 . .
C C3 1.0398(6) 0.1462(6) 0.9093(2) 0.0286(13) Uani d . . . 1.0 . .
H H3 1.1055 0.0869 0.9116 0.034 Uiso calc U . R 1.0 . .
C C4 0.9324(6) 0.1338(6) 0.9424(2) 0.0267(13) Uani d . . . 1.0 . .
C C5 0.9232(7) 0.0348(7) 0.9796(2) 0.0379(15) Uani d . . . 1.0 . .
H H5 0.9884 -0.0251 0.982 0.045 Uiso calc U . R 1.0 . .
C C6 0.8190(8) 0.0266(8) 1.0120(2) 0.0449(17) Uani d . . . 1.0 . .
H H6 0.8135 -0.0389 1.0369 0.054 Uiso calc U . R 1.0 . .
C C7 0.7217(9) 0.1131(7) 1.0089(3) 0.047(2) Uani d . . . 1.0 . .
H H7 0.6507 0.1059 1.0314 0.057 Uiso calc U . R 1.0 . .
C C8 0.7284(8) 0.2088(7) 0.9730(2) 0.0391(17) Uani d . . . 1.0 . .
H H8 0.6621 0.2677 0.9716 0.047 Uiso calc U . R 1.0 . .
C C9 0.8328(6) 0.2213(6) 0.9382(2) 0.0271(13) Uani d . . . 1.0 . .
C C10 0.8447(5) 0.3192(5) 0.90012(18) 0.0200(11) Uani d . . . 1.0 . .
C C11 0.7439(5) 0.4158(5) 0.89399(17) 0.0169(10) Uani d . . . 1.0 . .
H H11 0.7049 0.4326 0.9292 0.02 Uiso calc U . R 1.0 . .
C C12 0.6392(5) 0.3875(5) 0.85354(19) 0.0186(10) Uani d U . D 1.0 . .
H H12 0.6763 0.3968 0.8175 0.022 Uiso calc U P R 0.45(4) A 1
H H12A 0.6741 0.3883 0.8169 0.022 Uiso calc U P R 0.55(4) A 2
C C13 0.5328(4) 0.4810(5) 0.8586(2) 0.0212(10) Uani d . . . 1.0 . .
C C14 0.3522(5) 0.5598(7) 0.8163(3) 0.0467(18) Uani d . . . 1.0 . .
H H14A 0.2887 0.5317 0.8417 0.07 Uiso calc U . R 1.0 . .
H H14B 0.315 0.5627 0.7809 0.07 Uiso calc U . R 1.0 . .
H H14C 0.3814 0.6425 0.8262 0.07 Uiso calc U . R 1.0 . .
C C15 0.580(2) 0.2583(17) 0.8569(12) 0.019(4) Uani d U P D 0.45(4) A 1
C C16 0.4159(17) 0.1430(15) 0.8972(11) 0.027(4) Uani d U P D 0.45(4) A 1
H H16A 0.4009 0.0986 0.8641 0.04 Uiso calc U P R 0.45(4) A 1
H H16B 0.3356 0.1569 0.9153 0.04 Uiso calc U P R 0.45(4) A 1
H H16C 0.4714 0.0937 0.9199 0.04 Uiso calc U P R 0.45(4) A 1
O O3 0.622(4) 0.166(3) 0.8365(13) 0.020(5) Uani d U P D 0.45(4) A 1
O O4 0.4751(16) 0.2614(13) 0.8860(9) 0.019(3) Uani d U P D 0.45(4) A 1
C C15A 0.591(2) 0.2584(14) 0.8675(9) 0.021(4) Uani d U P D 0.55(4) A 2
C C16A 0.4452(19) 0.1459(14) 0.9193(9) 0.034(4) Uani d U P D 0.55(4) A 2
H H16D 0.4245 0.0973 0.8879 0.052 Uiso calc U P R 0.55(4) A 2
H H16E 0.3686 0.1604 0.9399 0.052 Uiso calc U P R 0.55(4) A 2
H H16F 0.5064 0.1006 0.9409 0.052 Uiso calc U P R 0.55(4) A 2
O O3A 0.631(3) 0.164(2) 0.8485(11) 0.021(5) Uani d U P D 0.55(4) A 2
O O4A 0.4989(16) 0.2639(12) 0.9034(7) 0.023(3) Uani d U P D 0.55(4) A 2
C C17 0.7486(9) 0.6714(12) 0.8444(6) 0.016(2) Uani d U P D 0.614(7) B 1
C C18 0.7163(13) 0.7832(14) 0.8684(5) 0.021(2) Uani d U P D 0.614(7) B 1
H H18 0.7513 0.8038 0.9018 0.025 Uiso calc U P R 0.614(7) B 1
C C19 0.6349(11) 0.8636(12) 0.8443(5) 0.024(2) Uani d U P D 0.614(7) B 1
H H19 0.6104 0.9377 0.8616 0.028 Uiso calc U P R 0.614(7) B 1
C C20 0.5879(11) 0.8362(12) 0.7940(5) 0.027(2) Uani d U P D 0.614(7) B 1
H H20 0.5296 0.8909 0.7777 0.032 Uiso calc U P R 0.614(7) B 1
C C21 0.6261(11) 0.7292(12) 0.7674(5) 0.025(2) Uani d U P D 0.614(7) B 1
H H21 0.5964 0.7131 0.7327 0.031 Uiso calc U P R 0.614(7) B 1
C C22 0.7080(12) 0.6462(12) 0.7921(6) 0.0185(19) Uani d U P D 0.614(7) B 1
H H22 0.736 0.5741 0.7742 0.022 Uiso calc U P R 0.614(7) B 1
C C23 0.8821(10) 0.6024(10) 0.9400(3) 0.0154(18) Uani d U P D 0.614(7) B 1
C C24 0.7905(8) 0.6184(9) 0.9790(3) 0.0174(16) Uani d U P D 0.614(7) B 1
H H24 0.7047 0.6012 0.9713 0.021 Uiso calc U P R 0.614(7) B 1
C C25 0.8244(8) 0.6594(9) 1.0288(3) 0.0212(18) Uani d U P D 0.614(7) B 1
H H25 0.7622 0.6714 1.0552 0.025 Uiso calc U P R 0.614(7) B 1
C C26 0.9504(10) 0.6827(12) 1.0396(4) 0.025(2) Uani d U P D 0.614(7) B 1
H H26 0.9739 0.711 1.0737 0.03 Uiso calc U P R 0.614(7) B 1
C C27 1.0409(8) 0.6656(11) 1.0021(3) 0.0242(18) Uani d U P D 0.614(7) B 1
H H27 1.1266 0.6809 1.0105 0.029 Uiso calc U P R 0.614(7) B 1
C C28 1.0084(8) 0.6256(9) 0.9515(3) 0.0210(16) Uani d U P D 0.614(7) B 1
H H28 1.0713 0.6145 0.9253 0.025 Uiso calc U P R 0.614(7) B 1
C C17A 0.7506(12) 0.6741(15) 0.8475(8) 0.018(3) Uani d U P DG 0.386(7) B 2
C C18A 0.7313(16) 0.7776(18) 0.8790(6) 0.019(3) Uani d U P DG 0.386(7) B 2
H H18A 0.7699 0.7827 0.9128 0.022 Uiso calc U P R 0.386(7) B 2
C C19A 0.6555(17) 0.8736(15) 0.8611(5) 0.021(3) Uani d U P DG 0.386(7) B 2
H H19A 0.6423 0.9444 0.8827 0.025 Uiso calc U P R 0.386(7) B 2
C C20A 0.5990(13) 0.8661(12) 0.8118(5) 0.020(3) Uani d U P DG 0.386(7) B 2
H H20A 0.5472 0.9318 0.7996 0.024 Uiso calc U P R 0.386(7) B 2
C C21A 0.6182(15) 0.7626(14) 0.7803(5) 0.019(3) Uani d U P DG 0.386(7) B 2
H H21A 0.5796 0.7575 0.7465 0.023 Uiso calc U P R 0.386(7) B 2
C C22A 0.6940(16) 0.6666(12) 0.7982(8) 0.018(3) Uani d U P DG 0.386(7) B 2
H H22A 0.7072 0.5958 0.7766 0.022 Uiso calc U P R 0.386(7) B 2
C C23A 0.9277(15) 0.6161(16) 0.9306(5) 0.015(2) Uani d U P D 0.386(7) B 2
C C24A 0.8772(14) 0.6079(16) 0.9803(5) 0.023(2) Uani d U P D 0.386(7) B 2
H H24A 0.8023 0.5619 0.9863 0.028 Uiso calc U P R 0.386(7) B 2
C C25A 0.9372(17) 0.6680(19) 1.0217(7) 0.026(2) Uani d U P D 0.386(7) B 2
H H25A 0.9017 0.665 1.0561 0.032 Uiso calc U P R 0.386(7) B 2
C C26A 1.0484(13) 0.7321(17) 1.0134(5) 0.024(2) Uani d U P D 0.386(7) B 2
H H26A 1.0882 0.7728 1.0422 0.029 Uiso calc U P R 0.386(7) B 2
C C27A 1.1014(13) 0.7377(16) 0.9644(5) 0.027(3) Uani d U P D 0.386(7) B 2
H H27A 1.1779 0.7815 0.9591 0.032 Uiso calc U P R 0.386(7) B 2
C C28A 1.0423(12) 0.6783(15) 0.9219(5) 0.023(2) Uani d U P D 0.386(7) B 2
H H28A 1.0791 0.68 0.8878 0.027 Uiso calc U P R 0.386(7) B 2
O O1 1.1053(3) 0.3719(4) 0.76749(14) 0.0225(8) Uani d . . . 1.0 . .
H H1O 1.0852 0.3029 0.7571 0.034 Uiso d U . R 1.0 . .
H H2O 1.1324 0.4078 0.7413 0.034 Uiso d U . R 1.0 . .
O O2 1.0139(4) 0.6407(4) 0.77429(16) 0.0279(9) Uani d . . . 1.0 . .
H H3O 1.053 0.6298 0.7466 0.042 Uiso d U . R 1.0 . .
H H4O 1.053 0.6947 0.7899 0.042 Uiso d U . R 1.0 . .
O O5 0.5186(3) 0.5504(4) 0.89534(13) 0.0226(8) Uani d . . . 1.0 . .
O O6 0.4577(3) 0.4747(4) 0.81642(17) 0.0332(9) Uani d . . . 1.0 . .
Cl Cl1 0.7950(7) 0.3895(7) 0.6841(3) 0.0178(11) Uani d U P D 0.653(10) C 1
O O7 0.8747(9) 0.4929(8) 0.6943(3) 0.049(2) Uani d U P D 0.653(10) C 1
O O8 0.7585(9) 0.3353(8) 0.7335(3) 0.030(2) Uani d U P D 0.653(10) C 1
O O9 0.6878(8) 0.4241(10) 0.6548(3) 0.053(2) Uani d U P D 0.653(10) C 1
O O10 0.8637(8) 0.2959(8) 0.6535(2) 0.046(2) Uani d U P D 0.653(10) C 1
Cl Cl1A 0.8090(13) 0.3960(16) 0.6785(6) 0.029(3) Uani d U P D 0.347(10) C 2
O O7A 0.7940(18) 0.5230(14) 0.6942(6) 0.048(3) Uani d U P D 0.347(10) C 2
O O8A 0.776(2) 0.306(2) 0.7164(9) 0.061(5) Uani d U P D 0.347(10) C 2
O O9A 0.7407(13) 0.3846(15) 0.6303(5) 0.042(3) Uani d U P D 0.347(10) C 2
O O10A 0.9426(12) 0.3805(18) 0.6677(6) 0.055(4) Uani d U P D 0.347(10) C 2
O O11 0.1453(3) 0.5563(4) 0.69291(15) 0.0297(10) Uani d . . . 1.0 . .
H H5O 0.2023 0.6054 0.6872 0.045 Uiso d U . R 1.0 . .
H H6O 0.1137 0.5412 0.6643 0.045 Uiso d U . R 1.0 . .
P P1 0.84198(11) 0.55029(12) 0.87431(4) 0.0136(3) Uani d . . D 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C1 . 1.997(6) ?
Pd1 O1 . 2.172(4) ?
Pd1 P1 . 2.1786(12) ?
Pd1 O2 . 2.205(4) ?
C1 C10 . 1.385(8) ?
C1 C2 . 1.418(7) ?
C2 C3 . 1.362(9) ?
C3 C4 . 1.422(9) ?
C4 C9 . 1.424(9) ?
C4 C5 . 1.429(9) ?
C5 C6 . 1.382(10) ?
C6 C7 . 1.396(11) ?
C7 C8 . 1.379(9) ?
C8 C9 . 1.424(9) ?
C9 C10 . 1.438(8) ?
C10 C11 . 1.504(8) ?
C11 C12 . 1.543(7) ?
C11 P1 . 1.857(6) ?
C12 C13 . 1.523(7) ?
C12 C15A . 1.528(14) ?
C12 C15 . 1.532(17) ?
C13 O5 . 1.205(7) ?
C13 O6 . 1.336(7) ?
C14 O6 . 1.451(7) ?
C15 O3 . 1.205(17) ?
C15 O4 . 1.340(16) ?
C16 O4 . 1.456(15) ?
C15A O3A . 1.205(14) ?
C15A O4A . 1.337(13) ?
C16A O4A . 1.454(14) ?
C17 C18 . 1.396(12) ?
C17 C22 . 1.421(12) ?
C17 P1 . 1.809(9) ?
C18 C19 . 1.371(13) ?
C19 C20 . 1.401(14) ?
C20 C21 . 1.399(14) ?
C21 C22 . 1.398(12) ?
C23 C28 . 1.396(13) ?
C23 C24 . 1.397(13) ?
C23 P1 . 1.809(8) ?
C24 C25 . 1.385(11) ?
C25 C26 . 1.390(14) ?
C26 C27 . 1.365(14) ?
C27 C28 . 1.397(12) ?
C17A C18A . 1.39 ?
C17A C22A . 1.39 ?
C17A P1 . 1.788(11) ?
C18A C19A . 1.39 ?
C19A C20A . 1.39 ?
C20A C21A . 1.39 ?
C21A C22A . 1.39 ?
C23A C24A . 1.371(18) ?
C23A C28A . 1.408(19) ?
C23A P1 . 1.836(12) ?
C24A C25A . 1.391(19) ?
C25A C26A . 1.39(2) ?
C26A C27A . 1.366(18) ?
C27A C28A . 1.401(16) ?
Cl1 O9 . 1.410(10) ?
Cl1 O7 . 1.425(10) ?
Cl1 O8 . 1.436(8) ?
Cl1 O10 . 1.469(9) ?
Cl1A O8A . 1.410(17) ?
Cl1A O9A . 1.426(15) ?
Cl1A O7A . 1.438(17) ?
Cl1A O10A . 1.455(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Pd1 O1 . . 95.30(19) ?
C1 Pd1 P1 . . 79.32(15) ?
O1 Pd1 P1 . . 173.80(12) ?
C1 Pd1 O2 . . 173.14(19) ?
O1 Pd1 O2 . . 89.05(15) ?
P1 Pd1 O2 . . 96.60(11) ?
C10 C1 C2 . . 120.2(5) ?
C10 C1 Pd1 . . 121.9(4) ?
C2 C1 Pd1 . . 117.7(4) ?
C3 C2 C1 . . 120.3(5) ?
C2 C3 C4 . . 121.3(5) ?
C3 C4 C9 . . 119.3(5) ?
C3 C4 C5 . . 121.0(6) ?
C9 C4 C5 . . 119.8(6) ?
C6 C5 C4 . . 119.6(7) ?
C5 C6 C7 . . 121.1(6) ?
C8 C7 C6 . . 120.2(7) ?
C7 C8 C9 . . 121.3(7) ?
C8 C9 C4 . . 118.0(5) ?
C8 C9 C10 . . 123.6(6) ?
C4 C9 C10 . . 118.3(6) ?
C1 C10 C9 . . 120.5(5) ?
C1 C10 C11 . . 118.3(5) ?
C9 C10 C11 . . 121.2(5) ?
C10 C11 C12 . . 116.4(4) ?
C10 C11 P1 . . 99.9(4) ?
C12 C11 P1 . . 112.4(3) ?
C13 C12 C15A . . 109.8(9) ?
C13 C12 C15 . . 107.4(11) ?
C13 C12 C11 . . 110.3(4) ?
C15A C12 C11 . . 105.6(11) ?
C15 C12 C11 . . 116.0(13) ?
O5 C13 O6 . . 125.1(5) ?
O5 C13 C12 . . 124.9(5) ?
O6 C13 C12 . . 110.0(4) ?
O3 C15 O4 . . 124.(2) ?
O3 C15 C12 . . 125.(2) ?
O4 C15 C12 . . 110.3(15) ?
C15 O4 C16 . . 116.6(12) ?
O3A C15A O4A . . 124.4(17) ?
O3A C15A C12 . . 124.3(18) ?
O4A C15A C12 . . 111.3(12) ?
C15A O4A C16A . . 115.9(11) ?
C18 C17 C22 . . 119.9(8) ?
C18 C17 P1 . . 125.4(10) ?
C22 C17 P1 . . 114.7(10) ?
C19 C18 C17 . . 120.7(10) ?
C18 C19 C20 . . 119.8(10) ?
C21 C20 C19 . . 120.6(9) ?
C22 C21 C20 . . 119.8(9) ?
C21 C22 C17 . . 118.9(10) ?
C28 C23 C24 . . 120.0(7) ?
C28 C23 P1 . . 118.3(7) ?
C24 C23 P1 . . 121.7(7) ?
C25 C24 C23 . . 120.2(8) ?
C24 C25 C26 . . 119.3(8) ?
C27 C26 C25 . . 121.1(8) ?
C26 C27 C28 . . 120.5(9) ?
C23 C28 C27 . . 119.0(8) ?
C18A C17A C22A . . 120.0 ?
C18A C17A P1 . . 117.7(12) ?
C22A C17A P1 . . 122.2(12) ?
C19A C18A C17A . . 120.0 ?
C18A C19A C20A . . 120.0 ?
C21A C20A C19A . . 120.0 ?
C22A C21A C20A . . 120.0 ?
C21A C22A C17A . . 120.0 ?
C24A C23A C28A . . 120.9(12) ?
C24A C23A P1 . . 119.6(12) ?
C28A C23A P1 . . 119.5(10) ?
C23A C24A C25A . . 118.9(14) ?
C26A C25A C24A . . 120.7(15) ?
C27A C26A C25A . . 120.8(14) ?
C26A C27A C28A . . 119.6(13) ?
C27A C28A C23A . . 119.1(12) ?
C13 O6 C14 . . 115.5(5) ?
O9 Cl1 O7 . . 111.5(8) ?
O9 Cl1 O8 . . 110.4(7) ?
O7 Cl1 O8 . . 108.8(7) ?
O9 Cl1 O10 . . 107.9(7) ?
O7 Cl1 O10 . . 109.9(7) ?
O8 Cl1 O10 . . 108.2(6) ?
O8A Cl1A O9A . . 113.4(15) ?
O8A Cl1A O7A . . 116.2(16) ?
O9A Cl1A O7A . . 105.3(13) ?
O8A Cl1A O10A . . 106.9(15) ?
O9A Cl1A O10A . . 109.0(12) ?
O7A Cl1A O10A . . 105.7(15) ?
C17 P1 C23 . . 106.8(6) ?
C17A P1 C23A . . 105.9(9) ?
C17A P1 C11 . . 112.6(5) ?
C17 P1 C11 . . 111.8(4) ?
C23 P1 C11 . . 97.4(4) ?
C23A P1 C11 . . 111.9(6) ?
C17A P1 Pd1 . . 114.7(6) ?
C17 P1 Pd1 . . 112.8(4) ?
C23 P1 Pd1 . . 123.3(3) ?
C23A P1 Pd1 . . 108.3(5) ?
C11 P1 Pd1 . . 103.51(16) ?

