# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_pc62a
_database_code_depnum_ccdc_archive 'CCDC 1894466'
loop_
_audit_author_name
_audit_author_address
'Vlad Iluc'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H73 B F24 P3 Pd'
_chemical_formula_weight         1556.38

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6492(7)
_cell_length_b                   17.8440(9)
_cell_length_c                   18.4747(9)
_cell_angle_alpha                66.0282(14)
_cell_angle_beta                 76.7560(15)
_cell_angle_gamma                88.0975(15)
_cell_volume                     3993.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.72

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1586
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.384
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97651
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.354
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14055
_reflns_number_gt                11839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+4.7729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14055
_refine_ls_number_parameters     985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd Pd 0.82662(2) 0.73644(2) 0.71679(2) 0.02750(9) Uani 1 1 d . . . . .
C10 C 0.6107(3) 1.0980(2) 0.7302(2) 0.0458(9) Uani 1 1 d . . . . .
P3 P 0.76282(6) 0.60028(5) 0.75535(6) 0.0375(2) Uani 1 1 d . . . . .
P2 P 0.69537(7) 0.78267(5) 0.78933(5) 0.02996(19) Uani 1 1 d . . . . .
P1 P 0.98511(7) 0.72999(5) 0.64021(5) 0.0359(2) Uani 1 1 d . . . . .
C11 C 0.8091(2) 0.91820(19) 0.6792(2) 0.0308(7) Uani 1 1 d . . . . .
C12 C 0.7191(2) 0.89290(19) 0.73893(19) 0.0288(7) Uani 1 1 d . . . . .
C13 C 0.6569(3) 0.9498(2) 0.7569(2) 0.0338(7) Uani 1 1 d . . . . .
H13 H 0.5997 0.9307 0.8017 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7609(3) 1.0585(2) 0.6451(2) 0.0384(8) Uani 1 1 d . . . . .
H15 H 0.7737 1.1153 0.6102 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6769(3) 1.0339(2) 0.7107(2) 0.0352(8) Uani 1 1 d . . . . .
C18 C 0.6720(5) 1.1456(3) 0.7591(3) 0.0759(16) Uani 1 1 d . . . . .
H18A H 0.7335 1.1715 0.7167 0.114 Uiso 1 1 calc R U . . .
H18B H 0.6902 1.1078 0.8092 0.114 Uiso 1 1 calc R U . . .
H18C H 0.6317 1.1881 0.7698 0.114 Uiso 1 1 calc R U . . .
C17 C 0.5796(4) 1.1571(3) 0.6538(3) 0.0600(12) Uani 1 1 d . . . . .
H17A H 0.6400 1.1850 0.6110 0.090 Uiso 1 1 calc R U . . .
H17B H 0.5377 1.1980 0.6663 0.090 Uiso 1 1 calc R U . . .
H17C H 0.5410 1.1264 0.6348 0.090 Uiso 1 1 calc R U . . .
C16 C 0.8261(3) 1.0036(2) 0.6289(2) 0.0383(8) Uani 1 1 d . . . . .
H16 H 0.8828 1.0231 0.5838 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5151(4) 1.0580(3) 0.7968(3) 0.0728(15) Uani 1 1 d . . . . .
H19A H 0.4751 1.1008 0.8072 0.109 Uiso 1 1 calc R U . . .
H19B H 0.5337 1.0207 0.8469 0.109 Uiso 1 1 calc R U . . .
H19C H 0.4753 1.0271 0.7789 0.109 Uiso 1 1 calc R U . . .
C20 C 1.3150(3) 0.9303(2) 0.5717(2) 0.0386(8) Uani 1 1 d . . . . .
C21 C 0.9865(2) 0.87771(19) 0.6469(2) 0.0321(7) Uani 1 1 d . . . . .
C98 C 0.0624(12) 0.3941(10) 0.6317(11) 0.1026(11) Uani 0.489(3) 1 d . . P A 1
F97 F 0.0520(6) 0.4657(5) 0.6345(6) 0.1026(11) Uani 0.489(3) 1 d . . P A 1
F98 F 0.0726(5) 0.4192(5) 0.5471(5) 0.1026(11) Uani 0.489(3) 1 d . . P A 1
F99 F -0.0404(10) 0.3505(9) 0.6797(8) 0.1026(11) Uani 0.489(3) 1 d . . P A 1
C1 C 0.1495(7) 0.3489(6) 0.6535(6) 0.0436(5) Uani 0.489(3) 1 d . . P A 1
C2 C 0.1613(7) 0.2692(5) 0.6556(6) 0.0436(5) Uani 0.489(3) 1 d . . P A 1
H2 H 0.1136 0.2437 0.6410 0.052 Uiso 0.489(3) 1 calc R U P A 1
C3 C 0.2443(7) 0.2295(5) 0.6797(6) 0.0436(5) Uani 0.489(3) 1 d . . P A 1
C4 C 0.2631(8) 0.1472(6) 0.6735(6) 0.0436(5) Uani 0.489(3) 1 d . . P A 1
F1 F 0.3038(8) 0.0965(5) 0.7302(7) 0.115(3) Uani 0.489(3) 1 d . . P A 1
F93 F 0.1833(12) 0.1057(6) 0.6840(7) 0.075(3) Uani 0.489(3) 1 d . . P A 1
F3 F 0.3214(9) 0.1574(6) 0.6020(8) 0.114(4) Uani 0.489(3) 1 d . . P A 1
C5 C 0.2094(8) 0.3772(7) 0.6910(6) 0.0436(5) Uani 0.489(3) 1 d . . P A 1
H5 H 0.1959 0.4287 0.6938 0.052 Uiso 0.489(3) 1 calc R U P A 1
C92 C 0.3052(15) 0.2593(10) 0.7129(10) 0.0436(5) Uani 0.489(3) 1 d . . P A 1
H92 H 0.3612 0.2300 0.7295 0.052 Uiso 0.489(3) 1 calc R U P A 1
C99 C 0.0268(12) 0.3997(11) 0.6644(11) 0.1026(11) Uani 0.511(3) 1 d . . P A 2
F96 F 0.0379(5) 0.4577(5) 0.5895(5) 0.1026(11) Uani 0.511(3) 1 d . . P A 2
F94 F -0.0045(5) 0.4308(5) 0.7160(5) 0.1026(11) Uani 0.511(3) 1 d . . P A 2
F95 F -0.0334(10) 0.3474(8) 0.6555(7) 0.1026(11) Uani 0.511(3) 1 d . . P A 2
C95 C 0.1249(7) 0.3561(5) 0.6760(5) 0.0436(5) Uani 0.511(3) 1 d . . P A 2
C94 C 0.1508(7) 0.2993(5) 0.6430(5) 0.0436(5) Uani 0.511(3) 1 d . . P A 2
H94 H 0.1105 0.2893 0.6118 0.052 Uiso 0.511(3) 1 calc R U P A 2
C93 C 0.2380(7) 0.2567(5) 0.6564(5) 0.0436(5) Uani 0.511(3) 1 d . . P A 2
C97 C 0.2638(7) 0.1893(6) 0.6290(7) 0.053(2) Uani 0.511(3) 1 d . . P A 2
F91 F 0.3438(6) 0.1508(6) 0.6486(8) 0.094(3) Uani 0.511(3) 1 d . . P A 2
F2 F 0.1820(10) 0.1369(6) 0.6507(7) 0.078(3) Uani 0.511(3) 1 d . . P A 2
F92 F 0.2816(5) 0.2186(6) 0.5473(5) 0.091(2) Uani 0.511(3) 1 d . . P A 2
C96 C 0.1915(8) 0.3799(7) 0.7097(6) 0.0436(5) Uani 0.511(3) 1 d . . P A 2
H96 H 0.1775 0.4249 0.7247 0.052 Uiso 0.511(3) 1 calc R U P A 2
C6 C 0.3014(9) 0.2777(6) 0.6971(6) 0.033(2) Uani 0.511(3) 1 d . . P A 2
H6 H 0.3594 0.2477 0.7062 0.039 Uiso 0.511(3) 1 calc R U P A 2
C72 C 0.4319(3) 0.5141(2) 0.64494(19) 0.0332(7) Uani 1 1 d . . . . .
H72 H 0.3712 0.5358 0.6627 0.040 Uiso 1 1 calc R U . . .
F72 F 0.3890(3) 0.67065(18) 0.5478(2) 0.1163(16) Uani 1 1 d . . . . .
C23 C 1.1362(3) 0.9641(2) 0.6186(2) 0.0384(8) Uani 1 1 d . . . . .
H23 H 1.1647 1.0127 0.6171 0.046 Uiso 1 1 calc R U . . .
C22 C 1.0337(3) 0.9487(2) 0.6432(2) 0.0384(8) Uani 1 1 d . . . . .
H22 H 0.9933 0.9868 0.6581 0.046 Uiso 1 1 calc R U . . .
C73 C 0.5034(3) 0.5658(2) 0.57773(19) 0.0364(8) Uani 1 1 d . . . . .
F73 F 0.5253(2) 0.68836(14) 0.45840(13) 0.0633(7) Uani 1 1 d . . . . .
C24 C 1.2008(2) 0.9107(2) 0.5954(2) 0.0341(7) Uani 1 1 d . . . . .
C25 C 1.1554(3) 0.8404(2) 0.59888(19) 0.0333(7) Uani 1 1 d . . . . .
H25 H 1.1963 0.8033 0.5825 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0517(2) 0.82282(19) 0.62573(19) 0.0307(7) Uani 1 1 d . . . . .
C27 C 1.3484(3) 0.9355(3) 0.6431(3) 0.0514(10) Uani 1 1 d . . . . .
H27A H 1.4211 0.9501 0.6274 0.077 Uiso 1 1 calc R U . . .
H27B H 1.3335 0.8821 0.6900 0.077 Uiso 1 1 calc R U . . .
H27C H 1.3120 0.9775 0.6577 0.077 Uiso 1 1 calc R U . . .
C28 C 1.3411(3) 1.0129(3) 0.4977(2) 0.0506(10) Uani 1 1 d . . . . .
H28A H 1.3223 1.0089 0.4512 0.076 Uiso 1 1 calc R U . . .
H28B H 1.4138 1.0270 0.4840 0.076 Uiso 1 1 calc R U . . .
H28C H 1.3040 1.0556 0.5106 0.076 Uiso 1 1 calc R U . . .
C29 C 1.3722(3) 0.8634(3) 0.5508(3) 0.0508(10) Uani 1 1 d . . . . .
H29A H 1.3522 0.8597 0.5046 0.076 Uiso 1 1 calc R U . . .
H29B H 1.3559 0.8104 0.5981 0.076 Uiso 1 1 calc R U . . .
H29C H 1.4449 0.8774 0.5363 0.076 Uiso 1 1 calc R U . . .
C31 C 0.8152(6) 0.5210(4) 0.8406(5) 0.058(2) Uani 0.568(6) 1 d . . P B 1
H31A H 0.7894 0.4658 0.8520 0.087 Uiso 0.568(6) 1 calc R U P B 1
H31B H 0.7941 0.5315 0.8898 0.087 Uiso 0.568(6) 1 calc R U P B 1
H31C H 0.8890 0.5249 0.8238 0.087 Uiso 0.568(6) 1 calc R U P B 1
C33 C 0.7900(6) 0.5589(5) 0.6804(6) 0.060(2) Uani 0.568(6) 1 d . . P B 1
H33A H 0.7591 0.5912 0.6352 0.090 Uiso 0.568(6) 1 calc R U P B 1
H33B H 0.7626 0.5017 0.7048 0.090 Uiso 0.568(6) 1 calc R U P B 1
H33C H 0.8632 0.5612 0.6599 0.090 Uiso 0.568(6) 1 calc R U P B 1
C32 C 0.6284(5) 0.5640(4) 0.8008(6) 0.063(3) Uani 0.568(6) 1 d . . P B 1
H32A H 0.5876 0.5964 0.7630 0.095 Uiso 0.568(6) 1 calc R U P B 1
H32B H 0.6064 0.5704 0.8522 0.095 Uiso 0.568(6) 1 calc R U P B 1
H32C H 0.6199 0.5059 0.8112 0.095 Uiso 0.568(6) 1 calc R U P B 1
C36 C 0.6790(7) 0.6093(5) 0.6847(7) 0.051(3) Uani 0.432(6) 1 d . . P B 2
H36A H 0.7170 0.6382 0.6281 0.077 Uiso 0.432(6) 1 calc R U P B 2
H36B H 0.6208 0.6401 0.6956 0.077 Uiso 0.432(6) 1 calc R U P B 2
H36C H 0.6555 0.5542 0.6936 0.077 Uiso 0.432(6) 1 calc R U P B 2
C34 C 0.6864(8) 0.5476(5) 0.8514(6) 0.052(3) Uani 0.432(6) 1 d . . P B 2
H34A H 0.6376 0.5843 0.8647 0.062 Uiso 0.432(6) 1 calc R U P B 2
H34B H 0.7280 0.5283 0.8915 0.062 Uiso 0.432(6) 1 calc R U P B 2
H34C H 0.6505 0.5004 0.8525 0.062 Uiso 0.432(6) 1 calc R U P B 2
C35 C 0.8413(6) 0.5225(5) 0.7412(6) 0.040(2) Uani 0.432(6) 1 d . . P B 2
H35A H 0.8805 0.5431 0.6846 0.060 Uiso 0.432(6) 1 calc R U P B 2
H35B H 0.7990 0.4735 0.7536 0.060 Uiso 0.432(6) 1 calc R U P B 2
H35C H 0.8873 0.5083 0.7778 0.060 Uiso 0.432(6) 1 calc R U P B 2
C52 C 1.0215(7) 0.7345(4) 0.5370(4) 0.0479(18) Uani 0.605(7) 1 d . . P C 3
H52 H 1.0960 0.7480 0.5168 0.058 Uiso 0.605(7) 1 calc R U P C 3
C55 C 0.9995(7) 0.6556(5) 0.5319(5) 0.073(3) Uani 0.605(7) 1 d . . P C 3
H55A H 1.0239 0.6616 0.4755 0.110 Uiso 0.605(7) 1 calc R U P C 3
H55B H 0.9265 0.6419 0.5494 0.110 Uiso 0.605(7) 1 calc R U P C 3
H55C H 1.0336 0.6117 0.5674 0.110 Uiso 0.605(7) 1 calc R U P C 3
C56 C 0.9689(7) 0.8079(5) 0.4846(4) 0.062(3) Uani 0.605(7) 1 d . . P C 3
H56A H 0.9794 0.8556 0.4961 0.093 Uiso 0.605(7) 1 calc R U P C 3
H56B H 0.8965 0.7932 0.4977 0.093 Uiso 0.605(7) 1 calc R U P C 3
H56C H 0.9976 0.8213 0.4267 0.093 Uiso 0.605(7) 1 calc R U P C 3
C59 C 0.8660(10) 0.7969(8) 0.5182(7) 0.061(2) Uani 0.395(7) 1 d . . P C 4
H59A H 0.8684 0.8203 0.4598 0.092 Uiso 0.395(7) 1 calc R U P C 4
H59B H 0.8692 0.8415 0.5359 0.092 Uiso 0.395(7) 1 calc R U P C 4
H59C H 0.8030 0.7629 0.5486 0.092 Uiso 0.395(7) 1 calc R U P C 4
C57 C 0.9577(12) 0.7428(9) 0.5350(7) 0.061(2) Uani 0.395(7) 1 d . . P C 4
H57 H 0.9405 0.6873 0.5384 0.073 Uiso 0.395(7) 1 calc R U P C 4
C58 C 1.0518(10) 0.7793(8) 0.4693(7) 0.061(2) Uani 0.395(7) 1 d . . P C 4
H58A H 1.0398 0.7858 0.4169 0.092 Uiso 0.395(7) 1 calc R U P C 4
H58B H 1.1066 0.7429 0.4817 0.092 Uiso 0.395(7) 1 calc R U P C 4
H58C H 1.0705 0.8332 0.4665 0.092 Uiso 0.395(7) 1 calc R U P C 4
C51 C 1.0584(9) 0.6440(7) 0.7058(8) 0.035(3) Uani 0.605(7) 1 d . . P C 3
H51 H 1.0218 0.5911 0.7179 0.042 Uiso 0.605(7) 1 calc R U P C 3
C53 C 1.1683(5) 0.6355(4) 0.6702(5) 0.0502(19) Uani 0.605(7) 1 d . . P C 3
H53A H 1.1775 0.6468 0.6124 0.075 Uiso 0.605(7) 1 calc R U P C 3
H53B H 1.1864 0.5795 0.6996 0.075 Uiso 0.605(7) 1 calc R U P C 3
H53C H 1.2115 0.6748 0.6755 0.075 Uiso 0.605(7) 1 calc R U P C 3
C54 C 1.0453(8) 0.6490(7) 0.7876(6) 0.054(3) Uani 0.605(7) 1 d . . P C 3
H54A H 1.0805 0.6996 0.7799 0.081 Uiso 0.605(7) 1 calc R U P C 3
H54B H 1.0735 0.6014 0.8243 0.081 Uiso 0.605(7) 1 calc R U P C 3
H54C H 0.9733 0.6491 0.8113 0.081 Uiso 0.605(7) 1 calc R U P C 3
C49 C 1.0433(15) 0.6410(12) 0.6794(11) 0.034(3) Uani 0.395(7) 1 d . . P C 4
H49 H 0.9913 0.5947 0.6982 0.041 Uiso 0.395(7) 1 calc R U P C 4
C47 C 1.1328(10) 0.6256(7) 0.6203(10) 0.074(5) Uani 0.395(7) 1 d . . P C 4
H47A H 1.1117 0.6299 0.5716 0.112 Uiso 0.395(7) 1 calc R U P C 4
H47B H 1.1553 0.5704 0.6471 0.112 Uiso 0.395(7) 1 calc R U P C 4
H47C H 1.1885 0.6666 0.6045 0.112 Uiso 0.395(7) 1 calc R U P C 4
C48 C 1.0704(14) 0.6391(9) 0.7536(13) 0.055(4) Uani 0.395(7) 1 d . . P C 4
H48A H 1.1249 0.6811 0.7377 0.083 Uiso 0.395(7) 1 calc R U P C 4
H48B H 1.0927 0.5848 0.7835 0.083 Uiso 0.395(7) 1 calc R U P C 4
H48C H 1.0113 0.6503 0.7885 0.083 Uiso 0.395(7) 1 calc R U P C 4
C41 C 0.5673(2) 0.7617(2) 0.7821(2) 0.0359(7) Uani 1 1 d . . . . .
H41 H 0.5540 0.7006 0.8075 0.043 Uiso 1 1 calc R U . . .
C42 C 0.6903(3) 0.7576(2) 0.8973(2) 0.0491(10) Uani 1 1 d . . . . .
H42 H 0.6433 0.7950 0.9139 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5668(3) 0.7904(3) 0.6926(2) 0.0477(9) Uani 1 1 d . . . . .
H43A H 0.5762 0.8506 0.6659 0.071 Uiso 1 1 calc R U . . .
H43B H 0.5021 0.7727 0.6881 0.071 Uiso 1 1 calc R U . . .
H43C H 0.6217 0.7666 0.6662 0.071 Uiso 1 1 calc R U . . .
C44 C 0.4813(3) 0.7960(3) 0.8259(3) 0.0572(11) Uani 1 1 d . . . . .
H44A H 0.4846 0.8560 0.7968 0.086 Uiso 1 1 calc R U . . .
H44B H 0.4875 0.7815 0.8818 0.086 Uiso 1 1 calc R U . . .
H44C H 0.4166 0.7727 0.8272 0.086 Uiso 1 1 calc R U . . .
C45 C 0.6495(4) 0.6691(3) 0.9540(2) 0.0702(14) Uani 1 1 d . . . . .
H45A H 0.5830 0.6594 0.9466 0.105 Uiso 1 1 calc R U . . .
H45B H 0.6435 0.6606 1.0107 0.105 Uiso 1 1 calc R U . . .
H45C H 0.6958 0.6308 0.9410 0.105 Uiso 1 1 calc R U . . .
C46 C 0.7939(4) 0.7762(3) 0.9054(3) 0.0667(14) Uani 1 1 d . . . . .
H46A H 0.8417 0.7398 0.8903 0.100 Uiso 1 1 calc R U . . .
H46B H 0.7903 0.7672 0.9620 0.100 Uiso 1 1 calc R U . . .
H46C H 0.8166 0.8336 0.8693 0.100 Uiso 1 1 calc R U . . .
C61 C 0.4066(2) 0.29409(19) 0.83013(18) 0.0288(7) Uani 1 1 d . . . . .
F61 F 0.7066(2) 0.2963(3) 0.8528(2) 0.1103(14) Uani 1 1 d . . . . .
C62 C 0.4973(3) 0.3069(2) 0.8470(2) 0.0334(7) Uani 1 1 d . . . . .
H62 H 0.5336 0.3590 0.8166 0.040 Uiso 1 1 calc R U . . .
F62 F 0.6283(2) 0.3223(2) 0.9498(2) 0.0948(10) Uani 1 1 d . . . . .
F63 F 0.6687(3) 0.2030(2) 0.9737(3) 0.1163(14) Uani 1 1 d . . . . .
C63 C 0.5372(3) 0.2466(2) 0.9068(2) 0.0377(8) Uani 1 1 d . . . . .
C64 C 0.4858(3) 0.1706(2) 0.9527(2) 0.0415(9) Uani 1 1 d . . . . .
H64 H 0.5127 0.1288 0.9931 0.050 Uiso 1 1 calc R U . . .
F64 F 0.2578(4) 0.0663(2) 0.9674(3) 0.161(2) Uani 1 1 d . . . . .
C68 C 0.3373(3) 0.0753(2) 0.9887(2) 0.0516(10) Uani 1 1 d . . . . .
C67 C 0.6352(3) 0.2655(3) 0.9201(3) 0.0534(10) Uani 1 1 d . . . . .
C66 C 0.3558(3) 0.2176(2) 0.8783(2) 0.0338(7) Uani 1 1 d . . . . .
H66 H 0.2927 0.2064 0.8701 0.041 Uiso 1 1 calc R U . . .
F66 F 0.3084(3) 0.06145(18) 1.06636(17) 0.1050(13) Uani 1 1 d . . . . .
C65 C 0.3947(3) 0.1569(2) 0.9384(2) 0.0395(8) Uani 1 1 d . . . . .
F65 F 0.3895(3) 0.01285(16) 0.9895(2) 0.1123(14) Uani 1 1 d . . . . .
F71 F 0.5261(4) 0.69891(17) 0.5668(2) 0.1320(19) Uani 1 1 d . . . . .
C71 C 0.4457(2) 0.43118(19) 0.68742(18) 0.0275(6) Uani 1 1 d . . . . .
B B 0.3582(3) 0.3692(2) 0.7641(2) 0.0287(7) Uani 1 1 d . . . . .
C74 C 0.5933(3) 0.5372(2) 0.5495(2) 0.0363(8) Uani 1 1 d . . . . .
H74 H 0.6426 0.5728 0.5037 0.044 Uiso 1 1 calc R U . . .
F74 F 0.7797(2) 0.4462(4) 0.5893(3) 0.1440(19) Uani 1 1 d . . . . .
C78 C 0.7078(3) 0.4247(3) 0.5627(3) 0.0639(13) Uani 1 1 d . . . . .
C77 C 0.4875(4) 0.6553(2) 0.5381(2) 0.0587(12) Uani 1 1 d . . . . .
C76 C 0.5366(3) 0.4037(2) 0.6572(2) 0.0348(7) Uani 1 1 d . . . . .
H76 H 0.5493 0.3476 0.6837 0.042 Uiso 1 1 calc R U . . .
F76 F 0.7075(3) 0.3454(2) 0.5898(2) 0.1323(19) Uani 1 1 d . . . . .
C75 C 0.6091(3) 0.4551(2) 0.5900(2) 0.0379(8) Uani 1 1 d . . . . .
F75 F 0.7400(2) 0.4550(2) 0.48240(17) 0.0891(10) Uani 1 1 d . . . . .
C82 C 0.3353(2) 0.4795(2) 0.82960(19) 0.0297(7) Uani 1 1 d . . . . .
H82 H 0.4023 0.5007 0.8004 0.036 Uiso 1 1 calc R U . . .
F82 F 0.3687(3) 0.6428(2) 0.8148(2) 0.1086(13) Uani 1 1 d . . . . .
C81 C 0.2942(2) 0.41528(18) 0.81932(18) 0.0268(6) Uani 1 1 d . . . . .
F81 F 0.4087(2) 0.5618(2) 0.9209(3) 0.1094(13) Uani 1 1 d . . . . .
C83 C 0.2818(2) 0.5137(2) 0.88103(19) 0.0321(7) Uani 1 1 d . . . . .
F83 F 0.2712(2) 0.6166(2) 0.9306(2) 0.0999(12) Uani 1 1 d . . . . .
F84 F 0.0147(3) 0.3920(2) 1.0370(2) 0.1231(15) Uani 1 1 d . . . . .
C84 C 0.1849(3) 0.4851(2) 0.9252(2) 0.0354(8) Uani 1 1 d . . . . .
H84 H 0.1482 0.5091 0.9597 0.042 Uiso 1 1 calc R U . . .
F85 F -0.0285(2) 0.4336(3) 0.9306(2) 0.1258(16) Uani 1 1 d . . . . .
C85 C 0.1428(3) 0.4203(2) 0.9176(2) 0.0404(8) Uani 1 1 d . . . . .
F86 F 0.0216(3) 0.3109(2) 0.9857(3) 0.143(2) Uani 1 1 d . . . . .
C86 C 0.1961(3) 0.3860(2) 0.8660(2) 0.0369(8) Uani 1 1 d . . . . .
H86 H 0.1649 0.3412 0.8624 0.044 Uiso 1 1 calc R U . . .
C87 C 0.3304(3) 0.5833(3) 0.8872(3) 0.0537(10) Uani 1 1 d . . . . .
C88 C 0.0378(3) 0.3893(3) 0.9636(3) 0.0683(15) Uani 1 1 d . . . . .
C91 C 0.2841(3) 0.3370(2) 0.7231(2) 0.0436(5) Uani 1 1 d . . . . .
C C 0.8799(2) 0.85710(19) 0.6753(2) 0.0334(7) Uani 1 1 d . . . . .


_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
Pd C 2.064(3) . ?
Pd P2 2.3208(8) . ?
Pd P1 2.3256(9) . ?
Pd P3 2.3704(9) . ?
C10 C17 1.524(5) . ?
C10 C18 1.525(6) . ?
C10 C19 1.528(6) . ?
C10 C14 1.541(4) . ?
P3 C34 1.727(9) . ?
P3 C33 1.783(7) . ?
P3 C35 1.792(7) . ?
P3 C32 1.850(7) . ?
P3 C36 1.881(8) . ?
P3 C31 1.906(7) . ?
P2 C12 1.805(3) . ?
P2 C42 1.843(4) . ?
P2 C41 1.846(4) . ?
P1 C49 1.71(2) . ?
P1 C26 1.808(3) . ?
P1 C52 1.827(6) . ?
P1 C51 1.941(11) . ?
P1 C57 1.983(12) . ?
C11 C12 1.394(5) . ?
C11 C16 1.418(5) . ?
C11 C 1.445(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C15 C16 1.378(5) . ?
C15 C14 1.393(5) . ?
C15 H15 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C27 1.526(5) . ?
C20 C28 1.530(5) . ?
C20 C24 1.531(5) . ?
C20 C29 1.535(5) . ?
C21 C22 1.409(5) . ?
C21 C26 1.414(4) . ?
C21 C 1.434(5) . ?
C98 F97 1.302(17) . ?
C98 F98 1.414(18) . ?
C98 C1 1.455(15) . ?
C98 F99 1.52(3) . ?
C1 C5 1.405(13) . ?
C1 C2 1.412(12) . ?
C2 C3 1.380(12) . ?
C2 H2 0.9500 . ?
C3 C92 1.37(2) . ?
C3 C4 1.528(12) . ?
C4 F93 1.270(16) . ?
C4 F1 1.299(13) . ?
C4 F3 1.321(14) . ?
C5 C91 1.336(12) . ?
C5 H5 0.9500 . ?
C92 C91 1.484(18) . ?
C92 H92 0.9500 . ?
C99 F94 1.275(16) . ?
C99 F96 1.326(19) . ?
C99 F95 1.35(2) . ?
C99 C95 1.540(15) . ?
C95 C96 1.376(12) . ?
C95 C94 1.379(11) . ?
C94 C93 1.407(11) . ?
C94 H94 0.9500 . ?
C93 C6 1.416(16) . ?
C93 C97 1.487(11) . ?
C97 F91 1.313(12) . ?
C97 F92 1.345(13) . ?
C97 F2 1.357(15) . ?
C96 C91 1.472(11) . ?
C96 H96 0.9500 . ?
C6 C91 1.323(13) . ?
C6 H6 0.9500 . ?
C72 C73 1.385(5) . ?
C72 C71 1.395(4) . ?
C72 H72 0.9500 . ?
F72 C77 1.348(6) . ?
C23 C22 1.368(5) . ?
C23 C24 1.404(5) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C73 C74 1.387(5) . ?
C73 C77 1.494(5) . ?
F73 C77 1.322(4) . ?
C24 C25 1.389(5) . ?
C25 C26 1.389(5) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C52 C55 1.491(10) . ?
C52 C56 1.548(11) . ?
C52 H52 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C59 C57 1.56(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C57 C58 1.499(19) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C51 C54 1.519(12) . ?
C51 C53 1.522(14) . ?
C51 H51 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C49 C48 1.486(19) . ?
C49 C47 1.54(2) . ?
C49 H49 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C41 C43 1.521(5) . ?
C41 C44 1.525(5) . ?
C41 H41 1.0000 . ?
C42 C46 1.517(7) . ?
C42 C45 1.532(6) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C61 C66 1.388(5) . ?
C61 C62 1.392(5) . ?
C61 B 1.644(4) . ?
F61 C67 1.312(5) . ?
C62 C63 1.394(5) . ?
C62 H62 0.9500 . ?
F62 C67 1.328(5) . ?
F63 C67 1.308(5) . ?
C63 C64 1.381(5) . ?
C63 C67 1.487(5) . ?
C64 C65 1.378(5) . ?
C64 H64 0.9500 . ?
F64 C68 1.272(5) . ?
C68 F65 1.300(5) . ?
C68 F66 1.316(5) . ?
C68 C65 1.496(5) . ?
C66 C65 1.394(5) . ?
C66 H66 0.9500 . ?
F71 C77 1.288(6) . ?
C71 C76 1.398(4) . ?
C71 B 1.642(5) . ?
B C91 1.635(5) . ?
B C81 1.645(4) . ?
C74 C75 1.383(5) . ?
C74 H74 0.9500 . ?
F74 C78 1.323(7) . ?
C78 F76 1.294(6) . ?
C78 F75 1.323(5) . ?
C78 C75 1.493(5) . ?
C76 C75 1.391(5) . ?
C76 H76 0.9500 . ?
C82 C81 1.389(4) . ?
C82 C83 1.390(4) . ?
C82 H82 0.9500 . ?
F82 C87 1.324(6) . ?
C81 C86 1.401(5) . ?
F81 C87 1.327(5) . ?
C83 C84 1.374(5) . ?
C83 C87 1.482(5) . ?
F83 C87 1.307(5) . ?
F84 C88 1.340(7) . ?
C84 C85 1.378(5) . ?
C84 H84 0.9500 . ?
F85 C88 1.276(6) . ?
C85 C86 1.392(5) . ?
C85 C88 1.481(5) . ?
F86 C88 1.300(5) . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C Pd P2 80.50(9) . . ?
C Pd P1 81.07(9) . . ?
P2 Pd P1 160.65(3) . . ?
C Pd P3 175.97(10) . . ?
P2 Pd P3 100.61(3) . . ?
P1 Pd P3 98.18(3) . . ?
C17 C10 C18 109.5(4) . . ?
C17 C10 C19 108.3(4) . . ?
C18 C10 C19 108.8(4) . . ?
C17 C10 C14 109.6(3) . . ?
C18 C10 C14 108.5(3) . . ?
C19 C10 C14 112.0(3) . . ?
C34 P3 C35 102.4(4) . . ?
C33 P3 C32 99.8(4) . . ?
C34 P3 C36 103.9(5) . . ?
C35 P3 C36 100.0(4) . . ?
C33 P3 C31 101.5(4) . . ?
C32 P3 C31 96.9(4) . . ?
C34 P3 Pd 119.5(3) . . ?
C33 P3 Pd 117.7(3) . . ?
C35 P3 Pd 122.6(3) . . ?
C32 P3 Pd 124.0(2) . . ?
C36 P3 Pd 105.2(3) . . ?
C31 P3 Pd 112.9(3) . . ?
C12 P2 C42 104.69(16) . . ?
C12 P2 C41 105.64(14) . . ?
C42 P2 C41 107.57(19) . . ?
C12 P2 Pd 102.79(11) . . ?
C42 P2 Pd 118.44(12) . . ?
C41 P2 Pd 116.18(11) . . ?
C49 P1 C26 115.8(6) . . ?
C26 P1 C52 100.4(3) . . ?
C26 P1 C51 102.8(4) . . ?
C52 P1 C51 106.9(4) . . ?
C49 P1 C57 109.6(7) . . ?
C26 P1 C57 109.0(4) . . ?
C49 P1 Pd 116.0(7) . . ?
C26 P1 Pd 102.39(10) . . ?
C52 P1 Pd 129.6(3) . . ?
C51 P1 Pd 111.0(4) . . ?
C57 P1 Pd 103.1(5) . . ?
C12 C11 C16 116.7(3) . . ?
C12 C11 C 118.3(3) . . ?
C16 C11 C 124.9(3) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 P2 113.5(2) . . ?
C13 C12 P2 125.3(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C16 C15 C14 122.5(3) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 C10 122.4(3) . . ?
C15 C14 C10 120.6(3) . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C20 C28 109.4(3) . . ?
C27 C20 C24 109.3(3) . . ?
C28 C20 C24 109.2(3) . . ?
C27 C20 C29 108.4(3) . . ?
C28 C20 C29 109.2(3) . . ?
C24 C20 C29 111.3(3) . . ?
C22 C21 C26 115.9(3) . . ?
C22 C21 C 123.9(3) . . ?
C26 C21 C 120.0(3) . . ?
F97 C98 F98 98.6(13) . . ?
F97 C98 C1 119.4(11) . . ?
F98 C98 C1 108.1(12) . . ?
F97 C98 F99 101.9(12) . . ?
F98 C98 F99 111.1(10) . . ?
C1 C98 F99 116.5(13) . . ?
C5 C1 C2 118.7(8) . . ?
C5 C1 C98 118.1(9) . . ?
C2 C1 C98 121.5(10) . . ?
C3 C2 C1 117.8(8) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C92 C3 C2 122.0(10) . . ?
C92 C3 C4 120.1(10) . . ?
C2 C3 C4 117.8(8) . . ?
F93 C4 F1 101.7(10) . . ?
F93 C4 F3 107.6(10) . . ?
F1 C4 F3 108.4(11) . . ?
F93 C4 C3 114.1(10) . . ?
F1 C4 C3 113.2(7) . . ?
F3 C4 C3 111.3(9) . . ?
C91 C5 C1 124.8(8) . . ?
C91 C5 H5 117.6 . . ?
C1 C5 H5 117.6 . . ?
C3 C92 C91 120.4(13) . . ?
C3 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
F94 C99 F96 109.6(14) . . ?
F94 C99 F95 121.1(17) . . ?
F96 C99 F95 95.9(11) . . ?
F94 C99 C95 112.3(11) . . ?
F96 C99 C95 111.4(13) . . ?
F95 C99 C95 105.3(12) . . ?
C96 C95 C94 120.1(8) . . ?
C96 C95 C99 121.0(9) . . ?
C94 C95 C99 118.5(9) . . ?
C95 C94 C93 118.7(7) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C94 C93 C6 119.5(8) . . ?
C94 C93 C97 120.8(7) . . ?
C6 C93 C97 119.6(8) . . ?
F91 C97 F92 106.1(9) . . ?
F91 C97 F2 112.6(9) . . ?
F92 C97 F2 100.3(8) . . ?
F91 C97 C93 115.5(7) . . ?
F92 C97 C93 110.4(8) . . ?
F2 C97 C93 110.8(9) . . ?
C95 C96 C91 121.3(7) . . ?
C95 C96 H96 119.4 . . ?
C91 C96 H96 119.4 . . ?
C91 C6 C93 123.4(8) . . ?
C91 C6 H6 118.3 . . ?
C93 C6 H6 118.3 . . ?
C73 C72 C71 122.4(3) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C22 C23 C24 122.3(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C72 C73 C74 121.0(3) . . ?
C72 C73 C77 120.0(3) . . ?
C74 C73 C77 118.8(3) . . ?
C25 C24 C23 116.6(3) . . ?
C25 C24 C20 124.0(3) . . ?
C23 C24 C20 119.4(3) . . ?
C24 C25 C26 121.8(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 P1 125.8(2) . . ?
C21 C26 P1 112.6(2) . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C36 H36A 109.5 . . ?
P3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P3 C34 H34A 109.5 . . ?
P3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P3 C35 H35A 109.5 . . ?
P3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C55 C52 C56 113.8(6) . . ?
C55 C52 P1 113.8(5) . . ?
C56 C52 P1 105.8(5) . . ?
C55 C52 H52 107.7 . . ?
C56 C52 H52 107.7 . . ?
P1 C52 H52 107.7 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C57 C59 112.3(12) . . ?
C58 C57 P1 108.3(10) . . ?
C59 C57 P1 110.0(8) . . ?
C58 C57 H57 108.7 . . ?
C59 C57 H57 108.7 . . ?
P1 C57 H57 108.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C51 C53 111.4(8) . . ?
C54 C51 P1 108.3(8) . . ?
C53 C51 P1 119.5(8) . . ?
C54 C51 H51 105.5 . . ?
C53 C51 H51 105.5 . . ?
P1 C51 H51 105.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C49 C47 112.9(17) . . ?
C48 C49 P1 106.8(14) . . ?
C47 C49 P1 116.4(12) . . ?
C48 C49 H49 106.7 . . ?
C47 C49 H49 106.7 . . ?
P1 C49 H49 106.7 . . ?
C49 C47 H47A 109.5 . . ?
C49 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C49 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C41 C44 111.1(3) . . ?
C43 C41 P2 108.6(2) . . ?
C44 C41 P2 116.4(3) . . ?
C43 C41 H41 106.7 . . ?
C44 C41 H41 106.7 . . ?
P2 C41 H41 106.7 . . ?
C46 C42 C45 112.0(4) . . ?
C46 C42 P2 109.2(3) . . ?
C45 C42 P2 113.1(3) . . ?
C46 C42 H42 107.5 . . ?
C45 C42 H42 107.5 . . ?
P2 C42 H42 107.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C66 C61 C62 115.8(3) . . ?
C66 C61 B 122.8(3) . . ?
C62 C61 B 121.0(3) . . ?
C61 C62 C63 122.7(3) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 H62 118.6 . . ?
C64 C63 C62 120.1(3) . . ?
C64 C63 C67 120.8(3) . . ?
C62 C63 C67 119.1(3) . . ?
C65 C64 C63 118.3(3) . . ?
C65 C64 H64 120.8 . . ?
C63 C64 H64 120.8 . . ?
F64 C68 F65 105.9(5) . . ?
F64 C68 F66 105.9(4) . . ?
F65 C68 F66 103.3(4) . . ?
F64 C68 C65 114.4(3) . . ?
F65 C68 C65 114.0(4) . . ?
F66 C68 C65 112.3(4) . . ?
F63 C67 F61 108.8(4) . . ?
F63 C67 F62 103.8(4) . . ?
F61 C67 F62 104.2(4) . . ?
F63 C67 C63 114.0(4) . . ?
F61 C67 C63 113.5(3) . . ?
F62 C67 C63 111.8(4) . . ?
C61 C66 C65 122.0(3) . . ?
C61 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C64 C65 C66 121.0(3) . . ?
C64 C65 C68 118.9(3) . . ?
C66 C65 C68 120.0(4) . . ?
C72 C71 C76 115.4(3) . . ?
C72 C71 B 122.1(3) . . ?
C76 C71 B 122.4(3) . . ?
C91 B C71 105.5(3) . . ?
C91 B C61 113.2(3) . . ?
C71 B C61 112.0(3) . . ?
C91 B C81 110.7(3) . . ?
C71 B C81 112.4(3) . . ?
C61 B C81 103.2(2) . . ?
C75 C74 C73 118.0(3) . . ?
C75 C74 H74 121.0 . . ?
C73 C74 H74 121.0 . . ?
F76 C78 F74 104.8(4) . . ?
F76 C78 F75 107.6(4) . . ?
F74 C78 F75 105.7(4) . . ?
F76 C78 C75 113.9(4) . . ?
F74 C78 C75 111.2(4) . . ?
F75 C78 C75 113.0(3) . . ?
F71 C77 F73 106.4(4) . . ?
F71 C77 F72 105.2(4) . . ?
F73 C77 F72 105.1(4) . . ?
F71 C77 C73 113.2(4) . . ?
F73 C77 C73 113.5(3) . . ?
F72 C77 C73 112.6(4) . . ?
C75 C76 C71 122.8(3) . . ?
C75 C76 H76 118.6 . . ?
C71 C76 H76 118.6 . . ?
C74 C75 C76 120.4(3) . . ?
C74 C75 C78 118.4(3) . . ?
C76 C75 C78 121.1(3) . . ?
C81 C82 C83 122.4(3) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 H82 118.8 . . ?
C82 C81 C86 115.3(3) . . ?
C82 C81 B 123.4(3) . . ?
C86 C81 B 120.9(3) . . ?
C84 C83 C82 121.4(3) . . ?
C84 C83 C87 119.6(3) . . ?
C82 C83 C87 119.0(3) . . ?
C83 C84 C85 117.6(3) . . ?
C83 C84 H84 121.2 . . ?
C85 C84 H84 121.2 . . ?
C84 C85 C86 121.1(3) . . ?
C84 C85 C88 118.5(3) . . ?
C86 C85 C88 120.3(4) . . ?
C85 C86 C81 122.1(3) . . ?
C85 C86 H86 118.9 . . ?
C81 C86 H86 118.9 . . ?
F83 C87 F82 107.3(4) . . ?
F83 C87 F81 105.1(4) . . ?
F82 C87 F81 104.0(4) . . ?
F83 C87 C83 114.6(4) . . ?
F82 C87 C83 112.3(3) . . ?
F81 C87 C83 112.7(4) . . ?
F85 C88 F86 114.7(5) . . ?
F85 C88 F84 101.0(4) . . ?
F86 C88 F84 99.6(4) . . ?
F85 C88 C85 113.5(4) . . ?
F86 C88 C85 113.1(3) . . ?
F84 C88 C85 113.4(5) . . ?
C6 C91 C96 116.1(7) . . ?
C5 C91 C92 115.0(9) . . ?
C6 C91 B 126.0(6) . . ?
C5 C91 B 126.3(5) . . ?
C96 C91 B 117.8(4) . . ?
C92 C91 B 118.4(8) . . ?
C21 C C11 121.5(3) . . ?
C21 C Pd 119.3(2) . . ?
C11 C Pd 119.1(2) . . ?

_refine_diff_density_max         1.910
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_pc64a
_database_code_depnum_ccdc_archive 'CCDC 1894467'
loop_
_audit_author_name
_audit_author_address
'Vlad Iluc'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H110 P4 Pd2 S2'
_chemical_formula_weight         1424.43

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6121(3)
_cell_length_b                   36.4414(8)
_cell_length_c                   15.6562(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.1128(12)
_cell_angle_gamma                90
_cell_volume                     8336.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9294
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      65.13

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.931
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5706
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            184805
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.425
_diffrn_reflns_theta_max         65.138
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             14180
_reflns_number_gt                12246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+15.9709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14180
_refine_ls_number_parameters     713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.82924(2) 0.33450(2) 0.78033(2) 0.02548(7) Uani 1 1 d . . . . .
C1 C 0.8913(2) 0.38182(10) 0.8173(2) 0.0318(8) Uani 1 1 d . . . . .
S1 S 0.74929(6) 0.27791(2) 0.76079(5) 0.02922(18) Uani 1 1 d . . . . .
S2 S 0.59606(6) 0.22113(2) 0.76173(5) 0.02663(17) Uani 1 1 d . . . . .
Pd2 Pd 0.51623(2) 0.16455(2) 0.78463(2) 0.02284(7) Uani 1 1 d . . . . .
C2 C 0.4547(2) 0.11786(9) 0.8264(2) 0.0280(7) Uani 1 1 d . . . . .
P11 P 0.95351(6) 0.30821(2) 0.84289(5) 0.02658(18) Uani 1 1 d . . . . .
C10 C 0.6733(2) 0.24890(9) 0.51596(19) 0.0235(7) Uani 1 1 d . . . . .
C11 C 0.7400(2) 0.27246(9) 0.64897(19) 0.0229(7) Uani 1 1 d . . . . .
P12 P 0.71984(6) 0.37444(3) 0.72834(5) 0.02943(19) Uani 1 1 d . . . . .
C12 C 0.8007(2) 0.29227(9) 0.5988(2) 0.0260(7) Uani 1 1 d . . . . .
H12 H 0.8463 0.3067 0.6263 0.031 Uiso 1 1 calc R U . . .
P21 P 0.39121(6) 0.19220(2) 0.84118(5) 0.02565(18) Uani 1 1 d . . . . .
C21 C 0.8352(2) 0.41397(10) 0.8292(2) 0.0357(8) Uani 1 1 d . . . . .
C20 C 0.6466(4) 0.50595(13) 0.8739(4) 0.0659(7) Uani 1 1 d . . . . .
C19 C 0.6733(2) 0.24897(9) 0.60795(19) 0.0222(6) Uani 1 1 d . . . . .
C18 C 0.6064(2) 0.22585(9) 0.64984(19) 0.0230(7) Uani 1 1 d . . . . .
C17 C 0.5457(2) 0.20585(9) 0.6000(2) 0.0272(7) Uani 1 1 d . . . . .
H17 H 0.5003 0.1915 0.6278 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5482(2) 0.20579(9) 0.5105(2) 0.0301(7) Uani 1 1 d . . . . .
H16 H 0.5062 0.1912 0.4789 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6112(2) 0.22669(9) 0.4691(2) 0.0295(7) Uani 1 1 d . . . . .
H15 H 0.6137 0.2264 0.4084 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7351(2) 0.27081(9) 0.4685(2) 0.0269(7) Uani 1 1 d . . . . .
H14 H 0.7327 0.2707 0.4079 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7978(2) 0.29189(9) 0.5096(2) 0.0272(7) Uani 1 1 d . . . . .
H13 H 0.8396 0.3064 0.4778 0.033 Uiso 1 1 calc R U . . .
P22 P 0.62540(6) 0.12451(2) 0.73378(5) 0.02482(17) Uani 1 1 d . . . . .
C22 C 0.7486(2) 0.41567(10) 0.7883(2) 0.0351(8) Uani 1 1 d . . . . .
C23 C 0.6901(3) 0.44538(11) 0.8011(2) 0.0396(9) Uani 1 1 d . . . . .
H23 H 0.6336 0.4460 0.7711 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7113(3) 0.47417(11) 0.8559(3) 0.0464(10) Uani 1 1 d . . . . .
C30 C 1.2781(3) 0.37174(16) 0.9048(4) 0.0753(8) Uani 1 1 d . . . . .
C29 C 0.6224(3) 0.50602(13) 0.9689(3) 0.0659(7) Uani 1 1 d . . . . .
H29A H 0.5817 0.5267 0.9811 0.099 Uiso 1 1 calc R U . . .
H29B H 0.6785 0.5084 1.0028 0.099 Uiso 1 1 calc R U . . .
H29C H 0.5917 0.4830 0.9835 0.099 Uiso 1 1 calc R U . . .
C28 C 0.5587(3) 0.50319(13) 0.8226(4) 0.0659(7) Uani 1 1 d . . . . .
H28A H 0.5730 0.5035 0.7615 0.099 Uiso 1 1 calc R U . . .
H28B H 0.5190 0.5240 0.8364 0.099 Uiso 1 1 calc R U . . .
H28C H 0.5273 0.4802 0.8368 0.099 Uiso 1 1 calc R U . . .
C27 C 0.6956(3) 0.54231(13) 0.8532(4) 0.0659(7) Uani 1 1 d . . . . .
H27A H 0.7140 0.5424 0.7930 0.099 Uiso 1 1 calc R U . . .
H27B H 0.7500 0.5448 0.8894 0.099 Uiso 1 1 calc R U . . .
H27C H 0.6540 0.5629 0.8639 0.099 Uiso 1 1 calc R U . . .
C26 C 0.8555(3) 0.44326(11) 0.8850(3) 0.0448(10) Uani 1 1 d . . . . .
H26 H 0.9123 0.4432 0.9147 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7958(3) 0.47200(11) 0.8979(3) 0.0487(11) Uani 1 1 d . . . . .
H25 H 0.8125 0.4909 0.9366 0.058 Uiso 1 1 calc R U . . .
C33 C 1.1199(2) 0.34508(9) 0.8827(2) 0.0302(7) Uani 1 1 d . . . . .
H33 H 1.1446 0.3219 0.8981 0.036 Uiso 1 1 calc R U . . .
C32 C 1.0288(2) 0.34738(9) 0.8593(2) 0.0263(7) Uani 1 1 d . . . . .
C31 C 0.9875(2) 0.38134(9) 0.8396(2) 0.0295(7) Uani 1 1 d . . . . .
C34 C 1.1768(2) 0.37603(10) 0.8843(2) 0.0349(8) Uani 1 1 d . . . . .
C35 C 1.1370(2) 0.40927(10) 0.8612(3) 0.0376(9) Uani 1 1 d . . . . .
H35 H 1.1739 0.4307 0.8601 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0460(3) 0.41200(10) 0.8398(3) 0.0391(9) Uani 1 1 d . . . . .
H36 H 1.0218 0.4353 0.8248 0.047 Uiso 1 1 calc R U . . .
C43 C 0.6466(2) 0.05080(10) 0.7918(2) 0.0334(8) Uani 1 1 d . . . . .
H43 H 0.7004 0.0495 0.7580 0.040 Uiso 1 1 calc R U . . .
C42 C 0.5924(2) 0.08217(9) 0.7873(2) 0.0283(7) Uani 1 1 d . . . . .
C41 C 0.5094(2) 0.08509(9) 0.8343(2) 0.0289(7) Uani 1 1 d . . . . .
C40 C 0.6833(4) -0.01320(14) 0.8538(3) 0.0657(7) Uani 1 1 d . . . . .
C39 C 1.2911(3) 0.35261(16) 0.9899(4) 0.0753(8) Uani 1 1 d . . . . .
H39A H 1.2593 0.3289 0.9890 0.113 Uiso 1 1 calc R U . . .
H39B H 1.2658 0.3679 1.0356 0.113 Uiso 1 1 calc R U . . .
H39C H 1.3565 0.3486 1.0002 0.113 Uiso 1 1 calc R U . . .
C38 C 1.3197(3) 0.34397(15) 0.8411(4) 0.0753(8) Uani 1 1 d . . . . .
H38A H 1.2813 0.3219 0.8390 0.113 Uiso 1 1 calc R U . . .
H38B H 1.3815 0.3373 0.8598 0.113 Uiso 1 1 calc R U . . .
H38C H 1.3225 0.3551 0.7842 0.113 Uiso 1 1 calc R U . . .
C37 C 1.3299(3) 0.40623(15) 0.9032(4) 0.0753(8) Uani 1 1 d . . . . .
H37A H 1.3944 0.4012 0.9159 0.113 Uiso 1 1 calc R U . . .
H37B H 1.3051 0.4231 0.9460 0.113 Uiso 1 1 calc R U . . .
H37C H 1.3249 0.4174 0.8464 0.113 Uiso 1 1 calc R U . . .
C44 C 0.6242(3) 0.02115(11) 0.8448(2) 0.0397(9) Uani 1 1 d . . . . .
C45 C 0.5465(3) 0.02541(11) 0.8954(2) 0.0417(9) Uani 1 1 d . . . . .
H45 H 0.5312 0.0065 0.9346 0.050 Uiso 1 1 calc R U . . .
C46 C 0.4913(3) 0.05568(10) 0.8912(2) 0.0369(8) Uani 1 1 d . . . . .
H46 H 0.4393 0.0570 0.9274 0.044 Uiso 1 1 calc R U . . .
C53 C 0.2320(3) 0.15690(11) 0.9051(2) 0.0382(9) Uani 1 1 d . . . . .
H53 H 0.2076 0.1806 0.9156 0.046 Uiso 1 1 calc R U . . .
C52 C 0.3197(2) 0.15377(9) 0.8721(2) 0.0297(7) Uani 1 1 d . . . . .
C51 C 0.3604(2) 0.11921(9) 0.8555(2) 0.0292(7) Uani 1 1 d . . . . .
C50 C 0.0858(3) 0.12856(17) 0.9667(4) 0.0777(9) Uani 1 1 d . . . . .
C49 C 0.6244(4) -0.04767(13) 0.8427(3) 0.0657(7) Uani 1 1 d . . . . .
H49A H 0.5988 -0.0482 0.7848 0.098 Uiso 1 1 calc R U . . .
H49B H 0.5745 -0.0474 0.8844 0.098 Uiso 1 1 calc R U . . .
H49C H 0.6622 -0.0695 0.8518 0.098 Uiso 1 1 calc R U . . .
C48 C 0.7251(4) -0.01354(14) 0.9435(3) 0.0657(7) Uani 1 1 d . . . . .
H48A H 0.7605 -0.0361 0.9515 0.098 Uiso 1 1 calc R U . . .
H48B H 0.6761 -0.0124 0.9861 0.098 Uiso 1 1 calc R U . . .
H48C H 0.7654 0.0077 0.9504 0.098 Uiso 1 1 calc R U . . .
C47 C 0.7606(4) -0.01422(14) 0.7882(3) 0.0657(7) Uani 1 1 d . . . . .
H47A H 0.7348 -0.0124 0.7306 0.098 Uiso 1 1 calc R U . . .
H47B H 0.7943 -0.0373 0.7938 0.098 Uiso 1 1 calc R U . . .
H47C H 0.8023 0.0064 0.7983 0.098 Uiso 1 1 calc R U . . .
C54 C 0.1790(3) 0.12626(12) 0.9230(3) 0.0450(10) Uani 1 1 d . . . . .
C61 C 0.9300(3) 0.28647(12) 0.9464(2) 0.0476(11) Uani 1 1 d . . . . .
H61 H 0.8930 0.2640 0.9340 0.057 Uiso 1 1 calc R U . . .
C59 C 0.0523(3) 0.16762(16) 0.9762(4) 0.0777(9) Uani 1 1 d . . . . .
H59A H 0.0424 0.1783 0.9196 0.117 Uiso 1 1 calc R U . . .
H59B H 0.0981 0.1821 1.0072 0.117 Uiso 1 1 calc R U . . .
H59C H -0.0054 0.1677 1.0080 0.117 Uiso 1 1 calc R U . . .
C58 C 0.0148(3) 0.10717(16) 0.9152(4) 0.0777(9) Uani 1 1 d . . . . .
H58A H 0.0098 0.1177 0.8578 0.117 Uiso 1 1 calc R U . . .
H58B H -0.0447 0.1087 0.9438 0.117 Uiso 1 1 calc R U . . .
H58C H 0.0336 0.0814 0.9110 0.117 Uiso 1 1 calc R U . . .
C57 C 0.0945(3) 0.11169(17) 1.0560(4) 0.0777(9) Uani 1 1 d . . . . .
H57A H 0.1108 0.0857 1.0509 0.117 Uiso 1 1 calc R U . . .
H57B H 0.0361 0.1140 1.0861 0.117 Uiso 1 1 calc R U . . .
H57C H 0.1423 0.1246 1.0881 0.117 Uiso 1 1 calc R U . . .
C56 C 0.3024(3) 0.08843(10) 0.8679(3) 0.0390(9) Uani 1 1 d . . . . .
H56 H 0.3239 0.0647 0.8530 0.047 Uiso 1 1 calc R U . . .
C55 C 0.2158(3) 0.09215(11) 0.9010(3) 0.0456(10) Uani 1 1 d . . . . .
H55 H 0.1797 0.0708 0.9091 0.055 Uiso 1 1 calc R U . . .
C62 C 1.0263(3) 0.27533(10) 0.7842(3) 0.0413(9) Uani 1 1 d . . . . .
H62 H 1.0821 0.2708 0.8197 0.050 Uiso 1 1 calc R U . . .
C63 C 0.8705(4) 0.31125(16) 1.0002(3) 0.0676(15) Uani 1 1 d . . . . .
H63A H 0.8167 0.3188 0.9671 0.101 Uiso 1 1 calc R U . . .
H63B H 0.9055 0.3330 1.0171 0.101 Uiso 1 1 calc R U . . .
H63C H 0.8507 0.2980 1.0514 0.101 Uiso 1 1 calc R U . . .
C64 C 1.0144(4) 0.27371(15) 0.9956(3) 0.0738(16) Uani 1 1 d . . . . .
H64A H 1.0498 0.2567 0.9602 0.111 Uiso 1 1 calc R U . . .
H64B H 0.9953 0.2612 1.0481 0.111 Uiso 1 1 calc R U . . .
H64C H 1.0523 0.2950 1.0103 0.111 Uiso 1 1 calc R U . . .
C65 C 1.0576(3) 0.29176(13) 0.7000(3) 0.0542(12) Uani 1 1 d . . . . .
H65A H 1.0985 0.2745 0.6710 0.081 Uiso 1 1 calc R U . . .
H65B H 1.0902 0.3148 0.7109 0.081 Uiso 1 1 calc R U . . .
H65C H 1.0042 0.2966 0.6637 0.081 Uiso 1 1 calc R U . . .
C66 C 0.9787(4) 0.23828(12) 0.7705(4) 0.0665(15) Uani 1 1 d . . . . .
H66A H 0.9233 0.2419 0.7361 0.100 Uiso 1 1 calc R U . . .
H66B H 0.9620 0.2278 0.8259 0.100 Uiso 1 1 calc R U . . .
H66C H 1.0202 0.2215 0.7406 0.100 Uiso 1 1 calc R U . . .
C72 C 0.7234(3) 0.38690(12) 0.6141(2) 0.0425(9) Uani 1 1 d . . . . .
H72 H 0.7086 0.3643 0.5807 0.051 Uiso 1 1 calc R U . . .
C71 C 0.5986(2) 0.36696(11) 0.7533(2) 0.0354(8) Uani 1 1 d . . . . .
H71 H 0.5647 0.3902 0.7415 0.043 Uiso 1 1 calc R U . . .
C75 C 0.8209(3) 0.39799(14) 0.5910(3) 0.0543(11) Uani 1 1 d . . . . .
H75A H 0.8239 0.4041 0.5301 0.081 Uiso 1 1 calc R U . . .
H75B H 0.8626 0.3776 0.6031 0.081 Uiso 1 1 calc R U . . .
H75C H 0.8390 0.4194 0.6249 0.081 Uiso 1 1 calc R U . . .
C74 C 0.5566(3) 0.33644(13) 0.6984(3) 0.0516(11) Uani 1 1 d . . . . .
H74A H 0.5655 0.3422 0.6378 0.077 Uiso 1 1 calc R U . . .
H74B H 0.4910 0.3346 0.7104 0.077 Uiso 1 1 calc R U . . .
H74C H 0.5865 0.3131 0.7117 0.077 Uiso 1 1 calc R U . . .
C73 C 0.5910(3) 0.35862(12) 0.8483(3) 0.0463(10) Uani 1 1 d . . . . .
H73A H 0.5264 0.3558 0.8636 0.070 Uiso 1 1 calc R U . . .
H73B H 0.6177 0.3788 0.8812 0.070 Uiso 1 1 calc R U . . .
H73C H 0.6239 0.3359 0.8612 0.070 Uiso 1 1 calc R U . . .
C76 C 0.6544(3) 0.41633(14) 0.5876(3) 0.0593(13) Uani 1 1 d . . . . .
H76A H 0.6596 0.4209 0.5261 0.089 Uiso 1 1 calc R U . . .
H76B H 0.6671 0.4391 0.6189 0.089 Uiso 1 1 calc R U . . .
H76C H 0.5924 0.4079 0.6008 0.089 Uiso 1 1 calc R U . . .
C81 C 0.4140(3) 0.22054(10) 0.9360(2) 0.0338(8) Uani 1 1 d . . . . .
H81 H 0.4555 0.2408 0.9172 0.041 Uiso 1 1 calc R U . . .
C82 C 0.3156(2) 0.21971(10) 0.7711(2) 0.0326(8) Uani 1 1 d . . . . .
H82 H 0.2596 0.2264 0.8043 0.039 Uiso 1 1 calc R U . . .
C83 C 0.4674(3) 0.19787(11) 1.0008(2) 0.0433(9) Uani 1 1 d . . . . .
H83A H 0.5223 0.1878 0.9737 0.065 Uiso 1 1 calc R U . . .
H83B H 0.4289 0.1777 1.0216 0.065 Uiso 1 1 calc R U . . .
H83C H 0.4854 0.2135 1.0489 0.065 Uiso 1 1 calc R U . . .
C84 C 0.3311(3) 0.23882(13) 0.9775(3) 0.0537(12) Uani 1 1 d . . . . .
H84A H 0.2964 0.2523 0.9340 0.081 Uiso 1 1 calc R U . . .
H84B H 0.3518 0.2559 1.0219 0.081 Uiso 1 1 calc R U . . .
H84C H 0.2919 0.2200 1.0031 0.081 Uiso 1 1 calc R U . . .
C85 C 0.3620(3) 0.25509(10) 0.7423(3) 0.0446(10) Uani 1 1 d . . . . .
H85A H 0.4154 0.2491 0.7072 0.067 Uiso 1 1 calc R U . . .
H85B H 0.3815 0.2691 0.7925 0.067 Uiso 1 1 calc R U . . .
H85C H 0.3187 0.2697 0.7086 0.067 Uiso 1 1 calc R U . . .
C86 C 0.2859(3) 0.19691(11) 0.6940(2) 0.0428(9) Uani 1 1 d . . . . .
H86A H 0.2421 0.2110 0.6596 0.064 Uiso 1 1 calc R U . . .
H86B H 0.2569 0.1742 0.7137 0.064 Uiso 1 1 calc R U . . .
H86C H 0.3395 0.1909 0.6592 0.064 Uiso 1 1 calc R U . . .
C91 C 0.6287(3) 0.11620(10) 0.6174(2) 0.0330(8) Uani 1 1 d . . . . .
H91 H 0.6443 0.1401 0.5898 0.040 Uiso 1 1 calc R U . . .
C92 C 0.7450(2) 0.13043(11) 0.7678(3) 0.0393(9) Uani 1 1 d . . . . .
H92 H 0.7786 0.1072 0.7549 0.047 Uiso 1 1 calc R U . . .
C93 C 0.5339(3) 0.10577(11) 0.5862(2) 0.0427(9) Uani 1 1 d . . . . .
H93A H 0.5331 0.1056 0.5236 0.064 Uiso 1 1 calc R U . . .
H93B H 0.4893 0.1236 0.6073 0.064 Uiso 1 1 calc R U . . .
H93C H 0.5182 0.0813 0.6076 0.064 Uiso 1 1 calc R U . . .
C94 C 0.7005(3) 0.08837(12) 0.5878(3) 0.0498(11) Uani 1 1 d . . . . .
H94A H 0.7019 0.0877 0.5252 0.075 Uiso 1 1 calc R U . . .
H94B H 0.6847 0.0640 0.6096 0.075 Uiso 1 1 calc R U . . .
H94C H 0.7608 0.0956 0.6096 0.075 Uiso 1 1 calc R U . . .
C95 C 0.7926(3) 0.16186(12) 0.7197(4) 0.0629(14) Uani 1 1 d . . . . .
H95A H 0.7918 0.1567 0.6583 0.094 Uiso 1 1 calc R U . . .
H95B H 0.8561 0.1640 0.7394 0.094 Uiso 1 1 calc R U . . .
H95C H 0.7603 0.1849 0.7309 0.094 Uiso 1 1 calc R U . . .
C96 C 0.7472(3) 0.13624(13) 0.8639(3) 0.0566(12) Uani 1 1 d . . . . .
H96A H 0.8107 0.1392 0.8828 0.085 Uiso 1 1 calc R U . . .
H96B H 0.7201 0.1149 0.8924 0.085 Uiso 1 1 calc R U . . .
H96C H 0.7122 0.1583 0.8783 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.031(3) . ?
Pd1 P11 2.2732(9) . ?
Pd1 P12 2.3089(9) . ?
Pd1 S1 2.3895(8) . ?
C1 C21 1.442(5) . ?
C1 C31 1.448(5) . ?
S1 C11 1.767(3) . ?
S2 C18 1.767(3) . ?
S2 Pd2 2.3961(8) . ?
Pd2 C2 2.033(3) . ?
Pd2 P21 2.2677(9) . ?
Pd2 P22 2.3051(9) . ?
C2 C41 1.442(5) . ?
C2 C51 1.453(5) . ?
P11 C32 1.820(3) . ?
P11 C61 1.836(4) . ?
P11 C62 1.848(4) . ?
C10 C14 1.418(4) . ?
C10 C15 1.419(5) . ?
C10 C19 1.440(4) . ?
C11 C12 1.389(4) . ?
C11 C19 1.447(4) . ?
P12 C22 1.820(4) . ?
P12 C71 1.835(4) . ?
P12 C72 1.847(4) . ?
C12 C13 1.397(4) . ?
C12 H12 0.9500 . ?
P21 C52 1.814(3) . ?
P21 C81 1.838(3) . ?
P21 C82 1.851(3) . ?
C21 C26 1.411(5) . ?
C21 C22 1.419(5) . ?
C20 C28 1.517(7) . ?
C20 C24 1.521(6) . ?
C20 C29 1.530(7) . ?
C20 C27 1.541(7) . ?
C19 C18 1.448(4) . ?
C18 C17 1.387(4) . ?
C17 C16 1.401(4) . ?
C17 H17 0.9500 . ?
C16 C15 1.360(5) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C14 C13 1.356(5) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
P22 C42 1.822(3) . ?
P22 C92 1.839(4) . ?
P22 C91 1.848(3) . ?
C22 C23 1.394(5) . ?
C23 C24 1.390(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(6) . ?
C30 C37 1.468(7) . ?
C30 C39 1.516(8) . ?
C30 C34 1.522(6) . ?
C30 C38 1.546(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 C25 1.378(5) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C33 C32 1.383(5) . ?
C33 C34 1.402(5) . ?
C33 H33 0.9500 . ?
C32 C31 1.411(5) . ?
C31 C36 1.407(5) . ?
C34 C35 1.391(5) . ?
C35 C36 1.374(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C43 C42 1.392(5) . ?
C43 C44 1.401(5) . ?
C43 H43 0.9500 . ?
C42 C41 1.423(5) . ?
C41 C46 1.419(5) . ?
C40 C44 1.527(6) . ?
C40 C47 1.529(7) . ?
C40 C48 1.530(7) . ?
C40 C49 1.532(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C44 C45 1.396(5) . ?
C45 C46 1.368(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C53 C54 1.388(6) . ?
C53 C52 1.388(5) . ?
C53 H53 0.9500 . ?
C52 C51 1.417(5) . ?
C51 C56 1.420(5) . ?
C50 C59 1.513(8) . ?
C50 C58 1.527(9) . ?
C50 C54 1.527(6) . ?
C50 C57 1.532(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C54 C55 1.398(6) . ?
C61 C63 1.512(7) . ?
C61 C64 1.526(6) . ?
C61 H61 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 C55 1.374(5) . ?
C56 H56 0.9500 . ?
C55 H55 0.9500 . ?
C62 C65 1.520(6) . ?
C62 C66 1.534(6) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C72 C75 1.525(6) . ?
C72 C76 1.529(6) . ?
C72 H72 1.0000 . ?
C71 C73 1.522(5) . ?
C71 C74 1.534(5) . ?
C71 H71 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 C83 1.523(5) . ?
C81 C84 1.529(5) . ?
C81 H81 1.0000 . ?
C82 C85 1.525(5) . ?
C82 C86 1.527(5) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 C93 1.516(5) . ?
C91 C94 1.532(5) . ?
C91 H91 1.0000 . ?
C92 C96 1.519(6) . ?
C92 C95 1.538(6) . ?
C92 H92 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 P11 83.09(10) . . ?
C1 Pd1 P12 82.73(10) . . ?
P11 Pd1 P12 165.81(3) . . ?
C1 Pd1 S1 170.65(10) . . ?
P11 Pd1 S1 94.67(3) . . ?
P12 Pd1 S1 99.25(3) . . ?
C21 C1 C31 122.0(3) . . ?
C21 C1 Pd1 118.2(2) . . ?
C31 C1 Pd1 119.4(2) . . ?
C11 S1 Pd1 105.10(11) . . ?
C18 S2 Pd2 105.95(11) . . ?
C2 Pd2 P21 83.64(10) . . ?
C2 Pd2 P22 83.57(10) . . ?
P21 Pd2 P22 167.09(3) . . ?
C2 Pd2 S2 169.70(10) . . ?
P21 Pd2 S2 93.95(3) . . ?
P22 Pd2 S2 98.95(3) . . ?
C41 C2 C51 121.8(3) . . ?
C41 C2 Pd2 118.4(2) . . ?
C51 C2 Pd2 119.5(2) . . ?
C32 P11 C61 109.12(17) . . ?
C32 P11 C62 103.34(17) . . ?
C61 P11 C62 105.5(2) . . ?
C32 P11 Pd1 102.25(11) . . ?
C61 P11 Pd1 114.29(15) . . ?
C62 P11 Pd1 121.29(12) . . ?
C14 C10 C15 117.2(3) . . ?
C14 C10 C19 121.6(3) . . ?
C15 C10 C19 121.2(3) . . ?
C12 C11 C19 119.2(3) . . ?
C12 C11 S1 117.0(2) . . ?
C19 C11 S1 123.8(2) . . ?
C22 P12 C71 103.58(17) . . ?
C22 P12 C72 106.82(19) . . ?
C71 P12 C72 105.80(17) . . ?
C22 P12 Pd1 100.35(12) . . ?
C71 P12 Pd1 119.94(13) . . ?
C72 P12 Pd1 118.40(13) . . ?
C11 C12 C13 122.8(3) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C52 P21 C81 108.77(17) . . ?
C52 P21 C82 103.48(16) . . ?
C81 P21 C82 106.36(16) . . ?
C52 P21 Pd2 103.05(11) . . ?
C81 P21 Pd2 114.85(12) . . ?
C82 P21 Pd2 119.31(12) . . ?
C26 C21 C22 115.7(3) . . ?
C26 C21 C1 125.2(3) . . ?
C22 C21 C1 118.9(3) . . ?
C28 C20 C24 112.2(4) . . ?
C28 C20 C29 108.5(5) . . ?
C24 C20 C29 109.0(4) . . ?
C28 C20 C27 109.8(4) . . ?
C24 C20 C27 109.1(4) . . ?
C29 C20 C27 108.1(4) . . ?
C10 C19 C11 116.3(3) . . ?
C10 C19 C18 116.9(3) . . ?
C11 C19 C18 126.7(3) . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 S2 116.8(2) . . ?
C19 C18 S2 124.4(2) . . ?
C18 C17 C16 123.1(3) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C15 C10 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C13 C14 C10 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C10 C14 H14 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C42 P22 C92 102.64(17) . . ?
C42 P22 C91 108.82(16) . . ?
C92 P22 C91 106.16(18) . . ?
C42 P22 Pd2 101.13(11) . . ?
C92 P22 Pd2 118.93(13) . . ?
C91 P22 Pd2 117.61(12) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 P12 125.1(3) . . ?
C21 C22 P12 113.7(3) . . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 116.3(4) . . ?
C23 C24 C20 123.5(4) . . ?
C25 C24 C20 120.2(4) . . ?
C37 C30 C39 110.2(5) . . ?
C37 C30 C34 114.2(4) . . ?
C39 C30 C34 110.6(5) . . ?
C37 C30 C38 110.3(5) . . ?
C39 C30 C38 102.6(5) . . ?
C34 C30 C38 108.3(4) . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 C21 122.2(4) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C26 C25 C24 122.1(4) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C32 C33 C34 121.8(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 P11 124.8(3) . . ?
C31 C32 P11 113.5(2) . . ?
C36 C31 C32 115.9(3) . . ?
C36 C31 C1 125.5(3) . . ?
C32 C31 C1 118.5(3) . . ?
C35 C34 C33 116.6(3) . . ?
C35 C34 C30 123.4(4) . . ?
C33 C34 C30 119.9(4) . . ?
C36 C35 C34 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C31 122.1(3) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C42 C43 C44 122.0(3) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 P22 124.6(3) . . ?
C41 C42 P22 113.7(2) . . ?
C46 C41 C42 115.4(3) . . ?
C46 C41 C2 125.1(3) . . ?
C42 C41 C2 119.3(3) . . ?
C44 C40 C47 112.1(4) . . ?
C44 C40 C48 108.4(4) . . ?
C47 C40 C48 108.8(4) . . ?
C44 C40 C49 110.1(4) . . ?
C47 C40 C49 108.6(4) . . ?
C48 C40 C49 108.7(4) . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C44 C43 116.2(3) . . ?
C45 C44 C40 119.9(4) . . ?
C43 C44 C40 123.7(4) . . ?
C46 C45 C44 122.9(3) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C45 C46 C41 121.9(3) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
C54 C53 C52 121.7(4) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C52 C51 122.0(3) . . ?
C53 C52 P21 124.7(3) . . ?
C51 C52 P21 113.3(2) . . ?
C52 C51 C56 115.2(3) . . ?
C52 C51 C2 119.1(3) . . ?
C56 C51 C2 125.7(3) . . ?
C59 C50 C58 108.2(4) . . ?
C59 C50 C54 112.6(4) . . ?
C58 C50 C54 109.9(5) . . ?
C59 C50 C57 108.3(5) . . ?
C58 C50 C57 109.4(5) . . ?
C54 C50 C57 108.3(4) . . ?
C40 C49 H49A 109.5 . . ?
C40 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C40 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C54 C55 116.7(3) . . ?
C53 C54 C50 123.0(4) . . ?
C55 C54 C50 120.2(4) . . ?
C63 C61 C64 111.4(4) . . ?
C63 C61 P11 110.1(3) . . ?
C64 C61 P11 115.2(3) . . ?
C63 C61 H61 106.6 . . ?
C64 C61 H61 106.6 . . ?
P11 C61 H61 106.6 . . ?
C50 C59 H59A 109.5 . . ?
C50 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C50 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C50 C58 H58A 109.5 . . ?
C50 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C50 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C50 C57 H57A 109.5 . . ?
C50 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C50 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C56 C51 121.6(4) . . ?
C55 C56 H56 119.2 . . ?
C51 C56 H56 119.2 . . ?
C56 C55 C54 122.4(4) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C65 C62 C66 111.2(4) . . ?
C65 C62 P11 110.5(3) . . ?
C66 C62 P11 112.3(3) . . ?
C65 C62 H62 107.5 . . ?
C66 C62 H62 107.5 . . ?
P11 C62 H62 107.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C75 C72 C76 111.5(4) . . ?
C75 C72 P12 108.8(3) . . ?
C76 C72 P12 114.5(3) . . ?
C75 C72 H72 107.2 . . ?
C76 C72 H72 107.2 . . ?
P12 C72 H72 107.2 . . ?
C73 C71 C74 111.9(4) . . ?
C73 C71 P12 108.1(3) . . ?
C74 C71 P12 111.9(3) . . ?
C73 C71 H71 108.3 . . ?
C74 C71 H71 108.3 . . ?
P12 C71 H71 108.3 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C83 C81 C84 111.0(3) . . ?
C83 C81 P21 109.0(3) . . ?
C84 C81 P21 116.5(3) . . ?
C83 C81 H81 106.6 . . ?
C84 C81 H81 106.6 . . ?
P21 C81 H81 106.6 . . ?
C85 C82 C86 110.6(3) . . ?
C85 C82 P21 111.6(3) . . ?
C86 C82 P21 110.0(3) . . ?
C85 C82 H82 108.2 . . ?
C86 C82 H82 108.2 . . ?
P21 C82 H82 108.2 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C93 C91 C94 111.2(3) . . ?
C93 C91 P22 109.5(2) . . ?
C94 C91 P22 115.2(3) . . ?
C93 C91 H91 106.8 . . ?
C94 C91 H91 106.8 . . ?
P22 C91 H91 106.8 . . ?
C96 C92 C95 111.8(4) . . ?
C96 C92 P22 108.7(3) . . ?
C95 C92 P22 112.1(3) . . ?
C96 C92 H92 108.0 . . ?
C95 C92 H92 108.0 . . ?
P22 C92 H92 108.0 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C96 H96A 109.5 . . ?
C92 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C92 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

_refine_diff_density_max         1.146
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_pc65b
_database_code_depnum_ccdc_archive 'CCDC 1894468'
loop_
_audit_author_name
_audit_author_address
'Vlad Iluc'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H123 O2 P4 Pd2'
_chemical_formula_weight         1513.51

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8407(12)
_cell_length_b                   13.4567(13)
_cell_length_c                   13.9043(13)
_cell_angle_alpha                100.199(3)
_cell_angle_beta                 109.735(2)
_cell_angle_gamma                98.037(3)
_cell_volume                     2004.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.5

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             801
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.573
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48850
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7042
_reflns_number_gt                6199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+1.3679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7042
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd Pd 0.14223(2) 0.22633(2) 0.30749(2) 0.02237(7) Uani 1 1 d . . . . .
C24 C 0.4641(2) 0.3898(2) 0.72024(18) 0.0296(5) Uani 1 1 d . . . . .
P2 P 0.32016(5) 0.20064(5) 0.41963(5) 0.02577(14) Uani 1 1 d . . . . .
C25 C 0.3787(2) 0.45329(19) 0.70664(18) 0.0301(5) Uani 1 1 d . . . . .
H25 H 0.3849 0.5048 0.7656 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2860(2) 0.44410(18) 0.61107(18) 0.0286(5) Uani 1 1 d . . . . .
H26 H 0.2293 0.4882 0.6063 0.034 Uiso 1 1 calc R U . . .
C C 0.1844(2) 0.35963(18) 0.41565(18) 0.0272(5) Uani 1 1 d . . . . .
C11 C 0.1275(2) 0.44367(18) 0.38610(17) 0.0260(5) Uani 1 1 d . . . . .
C12 C 0.0177(2) 0.42169(17) 0.29658(17) 0.0247(5) Uani 1 1 d . . . . .
C13 C -0.0382(2) 0.50021(18) 0.26303(17) 0.0256(5) Uani 1 1 d . . . . .
H13 H -0.1141 0.4821 0.2047 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1235(2) 0.62578(18) 0.39888(18) 0.0299(5) Uani 1 1 d . . . . .
H15 H 0.1617 0.6959 0.4341 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0128(2) 0.60390(18) 0.31155(18) 0.0264(5) Uani 1 1 d . . . . .
C16 C 0.1786(2) 0.54937(18) 0.43535(18) 0.0311(6) Uani 1 1 d . . . . .
H16 H 0.2530 0.5682 0.4953 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0566(2) 0.7522(2) 0.2369(2) 0.0373(6) Uani 1 1 d . . . . .
H17A H 0.1315 0.7836 0.2991 0.056 Uiso 1 1 calc R U . . .
H17B H 0.0232 0.8066 0.2055 0.056 Uiso 1 1 calc R U . . .
H17C H 0.0761 0.7050 0.1854 0.056 Uiso 1 1 calc R U . . .
C63 C 0.4799(8) -0.0462(6) 0.1998(6) 0.077(2) Uani 0.5 1 d . . P . .
H63A H 0.5195 -0.0134 0.2752 0.092 Uiso 0.5 1 calc R U P . .
H63B H 0.4986 -0.1148 0.1859 0.092 Uiso 0.5 1 calc R U P . .
H63C H 0.3907 -0.0533 0.1781 0.092 Uiso 0.5 1 calc R U P . .
C62 C 0.5206(4) 0.0106(3) 0.1469(3) 0.0713(11) Uani 1 1 d . . . . .
H62A H 0.6113 0.0207 0.1733 0.086 Uiso 1 1 calc R U . . .
H62B H 0.5011 0.0795 0.1621 0.086 Uiso 1 1 calc R U . . .
C61 C 0.4710(3) -0.0311(2) 0.0285(3) 0.0611(9) Uani 1 1 d . . . . .
H61A H 0.4832 -0.1026 0.0130 0.073 Uiso 1 1 calc R U . . .
H61B H 0.3815 -0.0343 0.0008 0.073 Uiso 1 1 calc R U . . .
C10 C -0.0383(2) 0.69217(18) 0.26916(18) 0.0288(5) Uani 1 1 d . . . . .
C18 C -0.0642(3) 0.7650(2) 0.3533(2) 0.0397(6) Uani 1 1 d . . . . .
H18A H 0.0117 0.7926 0.4154 0.060 Uiso 1 1 calc R U . . .
H18B H -0.1264 0.7270 0.3730 0.060 Uiso 1 1 calc R U . . .
H18C H -0.0944 0.8222 0.3252 0.060 Uiso 1 1 calc R U . . .
C19 C -0.1572(2) 0.6514(2) 0.1720(2) 0.0349(6) Uani 1 1 d . . . . .
H19A H -0.1849 0.7095 0.1442 0.052 Uiso 1 1 calc R U . . .
H19B H -0.2207 0.6151 0.1917 0.052 Uiso 1 1 calc R U . . .
H19C H -0.1422 0.6035 0.1181 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2739(2) 0.37046(17) 0.52024(17) 0.0255(5) Uani 1 1 d . . . . .
C20 C 0.5678(3) 0.4035(3) 0.8262(2) 0.0477(5) Uani 1 1 d . . . . .
C22 C 0.3541(2) 0.30129(18) 0.53623(17) 0.0249(5) Uani 1 1 d . . . . .
C23 C 0.4464(2) 0.3116(2) 0.63335(18) 0.0294(5) Uani 1 1 d . . . . .
H23 H 0.4988 0.2637 0.6405 0.035 Uiso 1 1 calc R U . . .
P1 P -0.02747(5) 0.28794(4) 0.22196(4) 0.02145(13) Uani 1 1 d . . . . .
O O 0.1141(2) 0.08089(14) 0.21455(14) 0.0512(6) Uani 1 1 d . . . . .
C27 C 0.6237(5) 0.5266(5) 0.8752(4) 0.0477(5) Uani 0.598(4) 1 d . . P A 1
H27A H 0.6933 0.5376 0.9417 0.072 Uiso 0.598(4) 1 calc R U P A 1
H27B H 0.5600 0.5602 0.8878 0.072 Uiso 0.598(4) 1 calc R U P A 1
H27C H 0.6514 0.5563 0.8255 0.072 Uiso 0.598(4) 1 calc R U P A 1
C28 C 0.6731(6) 0.3615(5) 0.8187(4) 0.0477(5) Uani 0.598(4) 1 d . . P A 1
H28A H 0.6496 0.2858 0.7978 0.072 Uiso 0.598(4) 1 calc R U P A 1
H28B H 0.7412 0.3834 0.8873 0.072 Uiso 0.598(4) 1 calc R U P A 1
H28C H 0.6991 0.3872 0.7661 0.072 Uiso 0.598(4) 1 calc R U P A 1
C29 C 0.5189(4) 0.3653(5) 0.9019(4) 0.0477(5) Uani 0.598(4) 1 d . . P A 1
H29A H 0.4570 0.4034 0.9112 0.072 Uiso 0.598(4) 1 calc R U P A 1
H29B H 0.5862 0.3761 0.9699 0.072 Uiso 0.598(4) 1 calc R U P A 1
H29C H 0.4812 0.2914 0.8744 0.072 Uiso 0.598(4) 1 calc R U P A 1
C73 C 0.6878(8) 0.3907(8) 0.8033(7) 0.0477(5) Uani 0.402(4) 1 d . . P A 2
H73A H 0.7548 0.3933 0.8692 0.072 Uiso 0.402(4) 1 calc R U P A 2
H73B H 0.7111 0.4467 0.7728 0.072 Uiso 0.402(4) 1 calc R U P A 2
H73C H 0.6718 0.3240 0.7537 0.072 Uiso 0.402(4) 1 calc R U P A 2
C72 C 0.5861(7) 0.4952(7) 0.9029(6) 0.0477(5) Uani 0.402(4) 1 d . . P A 2
H72A H 0.5164 0.4918 0.9260 0.057 Uiso 0.402(4) 1 calc R U P A 2
H72B H 0.5926 0.5550 0.8722 0.057 Uiso 0.402(4) 1 calc R U P A 2
H72C H 0.6619 0.5022 0.9633 0.057 Uiso 0.402(4) 1 calc R U P A 2
C71 C 0.5352(7) 0.3017(7) 0.8681(5) 0.0477(5) Uani 0.402(4) 1 d . . P A 2
H71A H 0.4547 0.2976 0.8742 0.072 Uiso 0.402(4) 1 calc R U P A 2
H71B H 0.5979 0.3066 0.9371 0.072 Uiso 0.402(4) 1 calc R U P A 2
H71C H 0.5333 0.2396 0.8181 0.072 Uiso 0.402(4) 1 calc R U P A 2
C31 C -0.0714(2) 0.30231(18) 0.08509(17) 0.0252(5) Uani 1 1 d . . . . .
H31 H -0.1268 0.3525 0.0765 0.030 Uiso 1 1 calc R U . . .
C32 C -0.1714(2) 0.22656(18) 0.23264(18) 0.0269(5) Uani 1 1 d . . . . .
H32 H -0.2016 0.1570 0.1823 0.032 Uiso 1 1 calc R U . . .
C33 C -0.1408(2) 0.20226(18) 0.00260(18) 0.0285(5) Uani 1 1 d . . . . .
H33A H -0.2149 0.1746 0.0142 0.043 Uiso 1 1 calc R U . . .
H33B H -0.0882 0.1518 0.0081 0.043 Uiso 1 1 calc R U . . .
H33C H -0.1641 0.2159 -0.0677 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0442(2) 0.3502(2) 0.0693(2) 0.0384(6) Uani 1 1 d . . . . .
H34A H 0.0970 0.3002 0.0706 0.058 Uiso 1 1 calc R U . . .
H34B H 0.0888 0.4123 0.1260 0.058 Uiso 1 1 calc R U . . .
H34C H 0.0207 0.3689 0.0014 0.058 Uiso 1 1 calc R U . . .
C35 C -0.2733(2) 0.2856(2) 0.2039(2) 0.0369(6) Uani 1 1 d . . . . .
H35A H -0.2477 0.3536 0.2534 0.055 Uiso 1 1 calc R U . . .
H35B H -0.3477 0.2468 0.2075 0.055 Uiso 1 1 calc R U . . .
H35C H -0.2904 0.2946 0.1323 0.055 Uiso 1 1 calc R U . . .
C36 C -0.1423(3) 0.2094(2) 0.3430(2) 0.0419(7) Uani 1 1 d . . . . .
H36A H -0.1136 0.2763 0.3943 0.063 Uiso 1 1 calc R U . . .
H36B H -0.0781 0.1693 0.3581 0.063 Uiso 1 1 calc R U . . .
H36C H -0.2166 0.1714 0.3475 0.063 Uiso 1 1 calc R U . . .
C42 C 0.4497(2) 0.2196(2) 0.37574(19) 0.0338(6) Uani 1 1 d . . . . .
H42 H 0.4275 0.1660 0.3088 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2095(3) 0.0533(3) 0.4909(3) 0.0756(12) Uani 1 1 d . . . . .
H43A H 0.2141 0.1096 0.5483 0.113 Uiso 1 1 calc R U . . .
H43B H 0.2098 -0.0112 0.5143 0.113 Uiso 1 1 calc R U . . .
H43C H 0.1337 0.0456 0.4302 0.113 Uiso 1 1 calc R U . . .
C44 C 0.3174(3) -0.0090(2) 0.3717(3) 0.0712(12) Uani 1 1 d . . . . .
H44A H 0.3094 -0.0749 0.3920 0.107 Uiso 1 1 calc R U . . .
H44B H 0.3943 0.0055 0.3596 0.107 Uiso 1 1 calc R U . . .
H44C H 0.2479 -0.0130 0.3070 0.107 Uiso 1 1 calc R U . . .
C45 C 0.5710(2) 0.2065(3) 0.4521(2) 0.0484(8) Uani 1 1 d . . . . .
H45A H 0.5597 0.1379 0.4667 0.073 Uiso 1 1 calc R U . . .
H45B H 0.5975 0.2598 0.5179 0.073 Uiso 1 1 calc R U . . .
H45C H 0.6335 0.2135 0.4208 0.073 Uiso 1 1 calc R U . . .
C46 C 0.4632(3) 0.3245(2) 0.3491(2) 0.0447(7) Uani 1 1 d . . . . .
H46A H 0.4847 0.3793 0.4130 0.067 Uiso 1 1 calc R U . . .
H46B H 0.3854 0.3289 0.2967 0.067 Uiso 1 1 calc R U . . .
H46C H 0.5282 0.3328 0.3206 0.067 Uiso 1 1 calc R U . . .
C51 C -0.2348(3) -0.1142(3) 0.0942(3) 0.0598(9) Uani 1 1 d . . . . .
H51 H -0.2772 -0.1289 0.1388 0.072 Uiso 1 1 calc R U . . .
C52 C -0.1216(3) -0.0478(2) 0.1356(2) 0.0493(8) Uani 1 1 d . . . . .
H52 H -0.0857 -0.0179 0.2092 0.059 Uiso 1 1 calc R U . . .
C53 C -0.0569(3) -0.02297(19) 0.0698(2) 0.0346(6) Uani 1 1 d . . . . .
C54 C 0.0591(3) 0.04460(19) 0.11152(19) 0.0361(6) Uani 1 1 d . . . . .
C55 C 0.1161(2) 0.06803(18) 0.0414(2) 0.0358(6) Uani 1 1 d . . . . .
C56 C 0.2311(3) 0.1376(2) 0.0784(3) 0.0485(8) Uani 1 1 d . . . . .
H56 H 0.2696 0.1694 0.1515 0.058 Uiso 1 1 calc R U . . .
C57 C 0.2875(3) 0.1602(2) 0.0139(3) 0.0596(9) Uani 1 1 d . . . . .
H57 H 0.3644 0.2080 0.0418 0.072 Uiso 1 1 calc R U . . .
C41 C 0.3185(3) 0.0778(2) 0.4601(2) 0.0453(7) Uani 1 1 d . . . . .
H41 H 0.3949 0.0861 0.5230 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C 2.004(2) . ?
Pd O 2.0597(17) . ?
Pd P2 2.2728(6) . ?
Pd P1 2.3109(6) . ?
C24 C23 1.388(3) . ?
C24 C25 1.399(4) . ?
C24 C20 1.527(3) . ?
P2 C22 1.804(2) . ?
P2 C42 1.835(3) . ?
P2 C41 1.837(3) . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C21 1.411(3) . ?
C26 H26 0.9500 . ?
C C11 1.447(3) . ?
C C21 1.449(3) . ?
C11 C16 1.412(3) . ?
C11 C12 1.413(3) . ?
C12 C13 1.391(3) . ?
C12 P1 1.816(2) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.374(3) . ?
C15 C14 1.403(3) . ?
C15 H15 0.9500 . ?
C14 C10 1.527(3) . ?
C16 H16 0.9500 . ?
C17 C10 1.527(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C63 C62 1.302(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 C61 1.515(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C61 C61 1.498(7) 2_655 ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C10 C18 1.531(3) . ?
C10 C19 1.531(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.413(3) . ?
C20 C72 1.417(8) . ?
C20 C28 1.466(7) . ?
C20 C29 1.493(6) . ?
C20 C73 1.583(10) . ?
C20 C27 1.623(7) . ?
C20 C71 1.628(9) . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
P1 C31 1.849(2) . ?
P1 C32 1.852(2) . ?
O C54 1.322(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C31 C33 1.520(3) . ?
C31 C34 1.531(3) . ?
C31 H31 1.0000 . ?
C32 C35 1.518(3) . ?
C32 C36 1.522(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C42 C46 1.521(4) . ?
C42 C45 1.526(4) . ?
C42 H42 1.0000 . ?
C43 C41 1.504(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C41 1.534(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.374(5) . ?
C51 C57 1.400(5) 2 ?
C51 H51 0.9500 . ?
C52 C53 1.430(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.405(4) . ?
C53 C55 1.437(3) 2 ?
C54 C55 1.414(4) . ?
C55 C56 1.413(4) . ?
C55 C53 1.438(3) 2 ?
C56 C57 1.336(5) . ?
C56 H56 0.9500 . ?
C57 C51 1.400(5) 2 ?
C57 H57 0.9500 . ?
C41 H41 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C Pd O 171.43(8) . . ?
C Pd P2 83.23(7) . . ?
O Pd P2 89.07(5) . . ?
C Pd P1 83.56(7) . . ?
O Pd P1 104.11(5) . . ?
P2 Pd P1 166.79(2) . . ?
C23 C24 C25 116.3(2) . . ?
C23 C24 C20 122.1(2) . . ?
C25 C24 C20 121.6(2) . . ?
C22 P2 C42 107.86(11) . . ?
C22 P2 C41 106.90(12) . . ?
C42 P2 C41 106.20(14) . . ?
C22 P2 Pd 102.50(8) . . ?
C42 P2 Pd 114.18(9) . . ?
C41 P2 Pd 118.52(9) . . ?
C26 C25 C24 122.7(2) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C21 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C11 C C21 121.8(2) . . ?
C11 C Pd 118.99(16) . . ?
C21 C Pd 119.22(17) . . ?
C16 C11 C12 115.9(2) . . ?
C16 C11 C 124.8(2) . . ?
C12 C11 C 119.1(2) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 P1 124.27(17) . . ?
C11 C12 P1 113.90(17) . . ?
C14 C13 C12 122.5(2) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C16 C15 C14 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C13 C14 C15 116.2(2) . . ?
C13 C14 C10 123.7(2) . . ?
C15 C14 C10 119.9(2) . . ?
C15 C16 C11 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63 C62 C61 116.2(5) . . ?
C63 C62 H62A 108.2 . . ?
C61 C62 H62A 108.2 . . ?
C63 C62 H62B 108.2 . . ?
C61 C62 H62B 108.2 . . ?
H62A C62 H62B 107.4 . . ?
C61 C61 C62 114.6(4) 2_655 . ?
C61 C61 H61A 108.6 2_655 . ?
C62 C61 H61A 108.6 . . ?
C61 C61 H61B 108.6 2_655 . ?
C62 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C14 C10 C17 108.4(2) . . ?
C14 C10 C18 110.8(2) . . ?
C17 C10 C18 109.4(2) . . ?
C14 C10 C19 111.4(2) . . ?
C17 C10 C19 108.1(2) . . ?
C18 C10 C19 108.7(2) . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 115.7(2) . . ?
C26 C21 C 125.0(2) . . ?
C22 C21 C 119.3(2) . . ?
C28 C20 C29 113.3(4) . . ?
C72 C20 C24 115.7(4) . . ?
C28 C20 C24 114.1(3) . . ?
C29 C20 C24 110.5(3) . . ?
C72 C20 C73 112.8(5) . . ?
C24 C20 C73 107.3(4) . . ?
C28 C20 C27 104.2(4) . . ?
C29 C20 C27 106.4(3) . . ?
C24 C20 C27 107.7(3) . . ?
C72 C20 C71 110.8(5) . . ?
C24 C20 C71 105.5(3) . . ?
C73 C20 C71 103.8(5) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 P2 125.51(19) . . ?
C21 C22 P2 112.67(16) . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C12 P1 C31 101.89(10) . . ?
C12 P1 C32 108.72(11) . . ?
C31 P1 C32 105.63(11) . . ?
C12 P1 Pd 100.60(8) . . ?
C31 P1 Pd 124.22(8) . . ?
C32 P1 Pd 114.12(8) . . ?
C54 O Pd 130.52(16) . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C73 H73A 109.5 . . ?
C20 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C20 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C20 C72 H72A 109.5 . . ?
C20 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C20 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C20 C71 H71A 109.5 . . ?
C20 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C20 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C33 C31 C34 111.8(2) . . ?
C33 C31 P1 113.71(16) . . ?
C34 C31 P1 108.65(16) . . ?
C33 C31 H31 107.5 . . ?
C34 C31 H31 107.5 . . ?
P1 C31 H31 107.5 . . ?
C35 C32 C36 111.6(2) . . ?
C35 C32 P1 113.98(17) . . ?
C36 C32 P1 108.90(17) . . ?
C35 C32 H32 107.4 . . ?
C36 C32 H32 107.4 . . ?
P1 C32 H32 107.4 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C46 C42 C45 111.4(2) . . ?
C46 C42 P2 109.20(18) . . ?
C45 C42 P2 114.80(19) . . ?
C46 C42 H42 107.0 . . ?
C45 C42 H42 107.0 . . ?
P2 C42 H42 107.0 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C51 C57 119.9(3) . 2 ?
C52 C51 H51 120.1 . . ?
C57 C51 H51 120.1 2 . ?
C51 C52 C53 121.2(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 121.5(3) . . ?
C54 C53 C55 121.0(2) . 2 ?
C52 C53 C55 117.5(3) . 2 ?
O C54 C53 119.7(3) . . ?
O C54 C55 121.8(3) . . ?
C53 C54 C55 118.4(2) . . ?
C56 C55 C54 121.0(3) . . ?
C56 C55 C53 118.4(3) . 2 ?
C54 C55 C53 120.6(2) . 2 ?
C57 C56 C55 122.2(3) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C51 120.8(3) . 2 ?
C56 C57 H57 119.6 . . ?
C51 C57 H57 119.6 2 . ?
C43 C41 C44 111.7(3) . . ?
C43 C41 P2 109.4(2) . . ?
C44 C41 P2 110.4(2) . . ?
C43 C41 H41 108.4 . . ?
C44 C41 H41 108.4 . . ?
P2 C41 H41 108.4 . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4

