# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_tak5
_database_code_depnum_ccdc_archive 'CCDC 1050643'
_audit_update_record             
;
2015-02-20 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '2 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H44 O2 P2 Pd'
_chemical_formula_weight         496.90

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   15.9351(15)
_cell_length_b                   14.7211(14)
_cell_length_c                   21.273(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4990.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6645
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.31

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9090
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57263
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         28.73
_reflns_number_total             12866
_reflns_number_gt                8944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0240P)²+0.4468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         12866
_refine_ls_number_parameters     471
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1_1 Pd 0.54673(2) 0.61336(3) 0.653960(17) 0.02459(9) Uani 1 1 d . . .
P1_1 P 0.59861(8) 0.49531(10) 0.71323(6) 0.0248(3) Uani 1 1 d . . .
P2_1 P 0.63395(8) 0.57014(10) 0.57157(6) 0.0252(3) Uani 1 1 d . . .
C1_1 C 0.4733(4) 0.7350(4) 0.6474(3) 0.0420(15) Uani 1 1 d . . .
H1_1 H 0.5045 0.7926 0.6560 0.050 Uiso 1 1 calc R . .
C2_1 C 0.4523(4) 0.6831(4) 0.7013(3) 0.0500(17) Uani 1 1 d . . .
H2A_1 H 0.3961 0.6544 0.7013 0.060 Uiso 1 1 calc R . .
H2B_1 H 0.4678 0.7098 0.7425 0.060 Uiso 1 1 calc R . .
O3_1 O 0.4403(3) 0.7958(3) 0.5488(2) 0.0529(12) Uani 1 1 d . . .
H3_1 H 0.4088 0.7814 0.5094 0.079 Uiso 1 1 calc R . .
C3_1 C 0.4229(4) 0.7358(4) 0.5913(3) 0.0473(17) Uani 1 1 d . . .
O4_1 O 0.3630(2) 0.6796(3) 0.5840(2) 0.0559(13) Uani 1 1 d . . .
C9_1 C 0.6875(3) 0.4489(4) 0.6669(2) 0.0324(14) Uani 1 1 d . . .
H9A_1 H 0.7397 0.4804 0.6796 0.039 Uiso 1 1 calc R . .
H9B_1 H 0.6942 0.3836 0.6770 0.039 Uiso 1 1 calc R . .
C10_1 C 0.6757(3) 0.4594(4) 0.5956(3) 0.0317(14) Uani 1 1 d . . .
H10A_1 H 0.6371 0.4113 0.5806 0.038 Uiso 1 1 calc R . .
H10B_1 H 0.7305 0.4498 0.5747 0.038 Uiso 1 1 calc R . .
C11_1 C 0.5297(3) 0.3955(4) 0.7308(3) 0.0295(13) Uani 1 1 d . . .
C12_1 C 0.4434(3) 0.4289(4) 0.7541(3) 0.0437(16) Uani 1 1 d . . .
H12A_1 H 0.4214 0.4744 0.7248 0.066 Uiso 1 1 calc R . .
H12B_1 H 0.4495 0.4560 0.7959 0.066 Uiso 1 1 calc R . .
H12C_1 H 0.4046 0.3774 0.7564 0.066 Uiso 1 1 calc R . .
C13_1 C 0.5654(4) 0.3250(4) 0.7769(3) 0.0458(17) Uani 1 1 d . . .
H13A_1 H 0.6204 0.3045 0.7619 0.069 Uiso 1 1 calc R . .
H13B_1 H 0.5272 0.2730 0.7795 0.069 Uiso 1 1 calc R . .
H13C_1 H 0.5714 0.3526 0.8185 0.069 Uiso 1 1 calc R . .
C14_1 C 0.5141(4) 0.3466(4) 0.6681(3) 0.0440(16) Uani 1 1 d . . .
H14A_1 H 0.4903 0.3894 0.6377 0.066 Uiso 1 1 calc R . .
H14B_1 H 0.4749 0.2962 0.6746 0.066 Uiso 1 1 calc R . .
H14C_1 H 0.5674 0.3229 0.6518 0.066 Uiso 1 1 calc R . .
C15_1 C 0.6505(4) 0.5334(4) 0.7883(3) 0.0415(16) Uani 1 1 d . . .
C16_1 C 0.7171(4) 0.4688(5) 0.8156(3) 0.062(2) Uani 1 1 d . . .
H16A_1 H 0.7608 0.4577 0.7841 0.092 Uiso 1 1 calc R . .
H16B_1 H 0.6906 0.4111 0.8272 0.092 Uiso 1 1 calc R . .
H16C_1 H 0.7424 0.4964 0.8530 0.092 Uiso 1 1 calc R . .
C17_1 C 0.5826(4) 0.5526(5) 0.8378(3) 0.060(2) Uani 1 1 d . . .
H17A_1 H 0.5403 0.5935 0.8200 0.091 Uiso 1 1 calc R . .
H17B_1 H 0.6084 0.5811 0.8747 0.091 Uiso 1 1 calc R . .
H17C_1 H 0.5559 0.4954 0.8502 0.091 Uiso 1 1 calc R . .
C18_1 C 0.6929(4) 0.6241(4) 0.7737(3) 0.0525(18) Uani 1 1 d . . .
H18A_1 H 0.7371 0.6147 0.7423 0.079 Uiso 1 1 calc R . .
H18B_1 H 0.7177 0.6489 0.8122 0.079 Uiso 1 1 calc R . .
H18C_1 H 0.6512 0.6668 0.7572 0.079 Uiso 1 1 calc R . .
C21_1 C 0.5755(3) 0.5440(4) 0.4977(2) 0.0319(13) Uani 1 1 d . . .
C22_1 C 0.4907(3) 0.5012(4) 0.5186(3) 0.0403(15) Uani 1 1 d . . .
H22A_1 H 0.5015 0.4444 0.5412 0.060 Uiso 1 1 calc R . .
H22B_1 H 0.4562 0.4887 0.4815 0.060 Uiso 1 1 calc R . .
H22C_1 H 0.4610 0.5436 0.5463 0.060 Uiso 1 1 calc R . .
C23_1 C 0.6187(4) 0.4766(4) 0.4527(3) 0.0465(16) Uani 1 1 d . . .
H23A_1 H 0.6322 0.4205 0.4754 0.070 Uiso 1 1 calc R . .
H23B_1 H 0.6705 0.5038 0.4363 0.070 Uiso 1 1 calc R . .
H23C_1 H 0.5809 0.4626 0.4176 0.070 Uiso 1 1 calc R . .
C24_1 C 0.5541(4) 0.6321(4) 0.4622(3) 0.0461(18) Uani 1 1 d . . .
H24A_1 H 0.5275 0.6753 0.4911 0.069 Uiso 1 1 calc R . .
H24B_1 H 0.5156 0.6184 0.4276 0.069 Uiso 1 1 calc R . .
H24C_1 H 0.6057 0.6589 0.4453 0.069 Uiso 1 1 calc R . .
C25_1 C 0.7288(3) 0.6415(4) 0.5523(3) 0.0333(14) Uani 1 1 d . . .
C26_1 C 0.7905(4) 0.6320(5) 0.6062(3) 0.058(2) Uani 1 1 d . . .
H26A_1 H 0.8098 0.5689 0.6088 0.087 Uiso 1 1 calc R . .
H26B_1 H 0.7630 0.6489 0.6457 0.087 Uiso 1 1 calc R . .
H26C_1 H 0.8387 0.6720 0.5989 0.087 Uiso 1 1 calc R . .
C27_1 C 0.7748(4) 0.6144(4) 0.4909(3) 0.0485(17) Uani 1 1 d . . .
H27A_1 H 0.7362 0.6200 0.4552 0.073 Uiso 1 1 calc R . .
H27B_1 H 0.7943 0.5515 0.4941 0.073 Uiso 1 1 calc R . .
H27C_1 H 0.8231 0.6546 0.4844 0.073 Uiso 1 1 calc R . .
C28_1 C 0.7015(4) 0.7408(4) 0.5502(3) 0.0524(18) Uani 1 1 d . . .
H28A_1 H 0.6616 0.7495 0.5156 0.079 Uiso 1 1 calc R . .
H28B_1 H 0.7507 0.7795 0.5434 0.079 Uiso 1 1 calc R . .
H28C_1 H 0.6746 0.7571 0.5900 0.079 Uiso 1 1 calc R . .
Pd1_2 Pd 0.16932(2) 0.88310(3) 0.392530(18) 0.02602(9) Uani 1 1 d . . .
P1_2 P 0.11828(8) 1.01009(9) 0.34265(6) 0.0236(3) Uani 1 1 d . . .
P2_2 P 0.10311(8) 0.92889(10) 0.48474(7) 0.0257(3) Uani 1 1 d . . .
C1_2 C 0.2305(3) 0.7536(4) 0.3870(3) 0.0403(14) Uani 1 1 d . . .
H1_2 H 0.1928 0.7000 0.3811 0.048 Uiso 1 1 calc R . .
C2_2 C 0.2458(4) 0.8071(4) 0.3321(3) 0.0482(17) Uani 1 1 d . . .
H2A_2 H 0.2195 0.7856 0.2927 0.058 Uiso 1 1 calc R . .
H2B_2 H 0.3039 0.8293 0.3263 0.058 Uiso 1 1 calc R . .
O3_2 O 0.2752(3) 0.6857(3) 0.4803(2) 0.0608(13) Uani 1 1 d . . .
H3_2 H 0.3171 0.6908 0.5151 0.091 Uiso 1 1 calc R . .
C3_2 C 0.2908(4) 0.7468(4) 0.4382(3) 0.0472(17) Uani 1 1 d . . .
O4_2 O 0.3568(2) 0.7964(3) 0.4413(2) 0.0575(13) Uani 1 1 d . . .
C9_2 C 0.0436(3) 1.0628(3) 0.3978(3) 0.0301(13) Uani 1 1 d . . .
H9A_2 H 0.0421 1.1291 0.3899 0.036 Uiso 1 1 calc R . .
H9B_2 H -0.0132 1.0384 0.3895 0.036 Uiso 1 1 calc R . .
C10_2 C 0.0658(4) 1.0462(4) 0.4678(2) 0.0327(13) Uani 1 1 d . . .
H10A_2 H 0.0155 1.0586 0.4938 0.039 Uiso 1 1 calc R . .
H10B_2 H 0.1100 1.0898 0.4805 0.039 Uiso 1 1 calc R . .
C11_2 C 0.1945(3) 1.1024(4) 0.3220(3) 0.0338(14) Uani 1 1 d . . .
C12_2 C 0.2268(4) 1.1439(4) 0.3823(3) 0.059(2) Uani 1 1 d . . .
H12A_2 H 0.1800 1.1708 0.4055 0.088 Uiso 1 1 calc R . .
H12B_2 H 0.2681 1.1910 0.3724 0.088 Uiso 1 1 calc R . .
H12C_2 H 0.2533 1.0966 0.4080 0.088 Uiso 1 1 calc R . .
C13_2 C 0.2687(4) 1.0612(5) 0.2877(3) 0.0573(19) Uani 1 1 d . . .
H13A_2 H 0.2497 1.0347 0.2479 0.086 Uiso 1 1 calc R . .
H13B_2 H 0.2939 1.0136 0.3139 0.086 Uiso 1 1 calc R . .
H13C_2 H 0.3104 1.1085 0.2793 0.086 Uiso 1 1 calc R . .
C14_2 C 0.1563(4) 1.1802(4) 0.2817(3) 0.057(2) Uani 1 1 d . . .
H14A_2 H 0.1350 1.1553 0.2421 0.086 Uiso 1 1 calc R . .
H14B_2 H 0.1996 1.2256 0.2728 0.086 Uiso 1 1 calc R . .
H14C_2 H 0.1101 1.2088 0.3048 0.086 Uiso 1 1 calc R . .
C15_2 C 0.0497(3) 0.9847(4) 0.2721(3) 0.0295(13) Uani 1 1 d . . .
C16_2 C -0.0130(4) 1.0601(4) 0.2558(3) 0.0441(16) Uani 1 1 d . . .
H16A_2 H -0.0471 1.0743 0.2929 0.066 Uiso 1 1 calc R . .
H16B_2 H -0.0496 1.0396 0.2216 0.066 Uiso 1 1 calc R . .
H16C_2 H 0.0175 1.1146 0.2425 0.066 Uiso 1 1 calc R . .
C17_2 C 0.1038(4) 0.9609(4) 0.2146(3) 0.0444(16) Uani 1 1 d . . .
H17A_2 H 0.1434 0.9127 0.2258 0.067 Uiso 1 1 calc R . .
H17B_2 H 0.1348 1.0148 0.2010 0.067 Uiso 1 1 calc R . .
H17C_2 H 0.0675 0.9399 0.1804 0.067 Uiso 1 1 calc R . .
C18_2 C -0.0002(4) 0.8993(4) 0.2899(3) 0.0401(15) Uani 1 1 d . . .
H18A_2 H -0.0358 0.9124 0.3263 0.060 Uiso 1 1 calc R . .
H18B_2 H 0.0388 0.8501 0.3004 0.060 Uiso 1 1 calc R . .
H18C_2 H -0.0354 0.8808 0.2543 0.060 Uiso 1 1 calc R . .
C21_2 C 0.1743(3) 0.9469(4) 0.5547(3) 0.0350(14) Uani 1 1 d . . .
C22_2 C 0.1419(4) 1.0167(5) 0.6025(3) 0.0577(19) Uani 1 1 d . . .
H22A_2 H 0.1304 1.0743 0.5811 0.087 Uiso 1 1 calc R . .
H22B_2 H 0.1844 1.0263 0.6351 0.087 Uiso 1 1 calc R . .
H22C_2 H 0.0902 0.9940 0.6219 0.087 Uiso 1 1 calc R . .
C23_2 C 0.2579(4) 0.9830(5) 0.5273(3) 0.0527(18) Uani 1 1 d . . .
H23A_2 H 0.2480 1.0412 0.5062 0.079 Uiso 1 1 calc R . .
H23B_2 H 0.2803 0.9391 0.4970 0.079 Uiso 1 1 calc R . .
H23C_2 H 0.2985 0.9915 0.5615 0.079 Uiso 1 1 calc R . .
C24_2 C 0.1933(4) 0.8556(5) 0.5873(3) 0.056(2) Uani 1 1 d . . .
H24A_2 H 0.2147 0.8122 0.5563 0.085 Uiso 1 1 calc R . .
H24B_2 H 0.1418 0.8316 0.6062 0.085 Uiso 1 1 calc R . .
H24C_2 H 0.2355 0.8649 0.6202 0.085 Uiso 1 1 calc R . .
C25_2 C 0.0064(3) 0.8643(4) 0.5102(3) 0.0338(14) Uani 1 1 d . . .
C26_2 C -0.0282(4) 0.8899(4) 0.5744(3) 0.0475(16) Uani 1 1 d . . .
H26A_2 H 0.0148 0.8794 0.6065 0.071 Uiso 1 1 calc R . .
H26B_2 H -0.0776 0.8526 0.5837 0.071 Uiso 1 1 calc R . .
H26C_2 H -0.0441 0.9542 0.5744 0.071 Uiso 1 1 calc R . .
C27_2 C -0.0610(3) 0.8800(4) 0.4600(3) 0.0431(15) Uani 1 1 d . . .
H27A_2 H -0.0383 0.8641 0.4186 0.065 Uiso 1 1 calc R . .
H27B_2 H -0.0777 0.9440 0.4601 0.065 Uiso 1 1 calc R . .
H27C_2 H -0.1099 0.8419 0.4691 0.065 Uiso 1 1 calc R . .
C28_2 C 0.0278(4) 0.7622(4) 0.5092(3) 0.0436(16) Uani 1 1 d . . .
H28A_2 H 0.0502 0.7458 0.4679 0.065 Uiso 1 1 calc R . .
H28B_2 H -0.0231 0.7268 0.5176 0.065 Uiso 1 1 calc R . .
H28C_2 H 0.0698 0.7491 0.5416 0.065 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1_1 C2_1 2.082(6) . ?
Pd1_1 C1_1 2.144(5) . ?
Pd1_1 P1_1 2.3007(14) . ?
Pd1_1 P2_1 2.3255(14) . ?
P1_1 C9_1 1.855(5) . ?
P1_1 C11_1 1.872(6) . ?
P1_1 C15_1 1.883(6) . ?
P2_1 C10_1 1.834(6) . ?
P2_1 C21_1 1.866(5) . ?
P2_1 C25_1 1.886(5) . ?
C1_1 C2_1 1.419(8) . ?
C1_1 C3_1 1.437(9) . ?
C1_1 H1_1 1.0000 . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
O3_1 C3_1 1.295(7) . ?
O3_1 H3_1 1.0000 . ?
C3_1 O4_1 1.272(7) . ?
C9_1 C10_1 1.537(7) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C11_1 C13_1 1.536(8) . ?
C11_1 C14_1 1.537(8) . ?
C11_1 C12_1 1.541(7) . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C18_1 1.529(8) . ?
C15_1 C17_1 1.536(9) . ?
C15_1 C16_1 1.539(9) . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C21_1 C24_1 1.540(8) . ?
C21_1 C23_1 1.543(8) . ?
C21_1 C22_1 1.556(8) . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 C26_1 1.518(8) . ?
C25_1 C28_1 1.525(8) . ?
C25_1 C27_1 1.551(8) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
Pd1_2 C2_2 2.095(5) . ?
Pd1_2 C1_2 2.144(5) . ?
Pd1_2 P1_2 2.2983(14) . ?
Pd1_2 P2_2 2.3270(15) . ?
P1_2 C9_2 1.843(5) . ?
P1_2 C11_2 1.875(5) . ?
P1_2 C15_2 1.893(5) . ?
P2_2 C10_2 1.861(6) . ?
P2_2 C21_2 1.890(6) . ?
P2_2 C25_2 1.891(6) . ?
C1_2 C2_2 1.429(8) . ?
C1_2 C3_2 1.456(8) . ?
C1_2 H1_2 1.0000 . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
O3_2 C3_2 1.294(7) . ?
O3_2 H3_2 1.0000 . ?
C3_2 O4_2 1.282(7) . ?
C9_2 C10_2 1.551(7) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C11_2 C12_2 1.511(8) . ?
C11_2 C13_2 1.515(8) . ?
C11_2 C14_2 1.555(8) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 C16_2 1.534(7) . ?
C15_2 C18_2 1.535(8) . ?
C15_2 C17_2 1.537(8) . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C21_2 C22_2 1.535(8) . ?
C21_2 C24_2 1.544(8) . ?
C21_2 C23_2 1.548(8) . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
C25_2 C26_2 1.520(7) . ?
C25_2 C27_2 1.533(7) . ?
C25_2 C28_2 1.541(8) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 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
C2_1 Pd1_1 C1_1 39.2(2) . . ?
C2_1 Pd1_1 P1_1 111.53(17) . . ?
C1_1 Pd1_1 P1_1 149.66(18) . . ?
C2_1 Pd1_1 P2_1 158.70(18) . . ?
C1_1 Pd1_1 P2_1 120.35(18) . . ?
P1_1 Pd1_1 P2_1 89.52(5) . . ?
C9_1 P1_1 C11_1 105.4(3) . . ?
C9_1 P1_1 C15_1 103.0(3) . . ?
C11_1 P1_1 C15_1 108.8(3) . . ?
C9_1 P1_1 Pd1_1 105.16(18) . . ?
C11_1 P1_1 Pd1_1 119.43(18) . . ?
C15_1 P1_1 Pd1_1 113.4(2) . . ?
C10_1 P2_1 C21_1 103.4(3) . . ?
C10_1 P2_1 C25_1 105.4(3) . . ?
C21_1 P2_1 C25_1 109.4(3) . . ?
C10_1 P2_1 Pd1_1 104.49(18) . . ?
C21_1 P2_1 Pd1_1 113.11(18) . . ?
C25_1 P2_1 Pd1_1 119.37(19) . . ?
C2_1 C1_1 C3_1 122.9(6) . . ?
C2_1 C1_1 Pd1_1 68.0(3) . . ?
C3_1 C1_1 Pd1_1 111.5(4) . . ?
C2_1 C1_1 H1_1 115.1 . . ?
C3_1 C1_1 H1_1 115.1 . . ?
Pd1_1 C1_1 H1_1 115.1 . . ?
C1_1 C2_1 Pd1_1 72.7(3) . . ?
C1_1 C2_1 H2A_1 116.3 . . ?
Pd1_1 C2_1 H2A_1 116.3 . . ?
C1_1 C2_1 H2B_1 116.3 . . ?
Pd1_1 C2_1 H2B_1 116.3 . . ?
H2A_1 C2_1 H2B_1 113.3 . . ?
C3_1 O3_1 H3_1 109.5 . . ?
O4_1 C3_1 O3_1 121.3(7) . . ?
O4_1 C3_1 C1_1 121.0(6) . . ?
O3_1 C3_1 C1_1 117.7(6) . . ?
C10_1 C9_1 P1_1 113.2(4) . . ?
C10_1 C9_1 H9A_1 108.9 . . ?
P1_1 C9_1 H9A_1 108.9 . . ?
C10_1 C9_1 H9B_1 108.9 . . ?
P1_1 C9_1 H9B_1 108.9 . . ?
H9A_1 C9_1 H9B_1 107.8 . . ?
C9_1 C10_1 P2_1 114.1(4) . . ?
C9_1 C10_1 H10A_1 108.7 . . ?
P2_1 C10_1 H10A_1 108.7 . . ?
C9_1 C10_1 H10B_1 108.7 . . ?
P2_1 C10_1 H10B_1 108.7 . . ?
H10A_1 C10_1 H10B_1 107.6 . . ?
C13_1 C11_1 C14_1 107.3(5) . . ?
C13_1 C11_1 C12_1 109.9(5) . . ?
C14_1 C11_1 C12_1 106.6(5) . . ?
C13_1 C11_1 P1_1 116.1(4) . . ?
C14_1 C11_1 P1_1 106.8(4) . . ?
C12_1 C11_1 P1_1 109.7(4) . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C11_1 C13_1 H13A_1 109.5 . . ?
C11_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C11_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C11_1 C14_1 H14A_1 109.5 . . ?
C11_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C11_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C18_1 C15_1 C17_1 106.9(5) . . ?
C18_1 C15_1 C16_1 108.2(5) . . ?
C17_1 C15_1 C16_1 109.9(5) . . ?
C18_1 C15_1 P1_1 106.3(4) . . ?
C17_1 C15_1 P1_1 109.1(4) . . ?
C16_1 C15_1 P1_1 116.1(5) . . ?
C15_1 C16_1 H16A_1 109.5 . . ?
C15_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C15_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C15_1 C17_1 H17A_1 109.5 . . ?
C15_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C15_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C15_1 C18_1 H18A_1 109.5 . . ?
C15_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C15_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C24_1 C21_1 C23_1 109.6(5) . . ?
C24_1 C21_1 C22_1 106.8(5) . . ?
C23_1 C21_1 C22_1 107.8(5) . . ?
C24_1 C21_1 P2_1 110.5(4) . . ?
C23_1 C21_1 P2_1 115.7(4) . . ?
C22_1 C21_1 P2_1 106.1(4) . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C21_1 C23_1 H23A_1 109.5 . . ?
C21_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C21_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C21_1 C24_1 H24A_1 109.5 . . ?
C21_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C21_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C26_1 C25_1 C28_1 107.2(5) . . ?
C26_1 C25_1 C27_1 107.8(5) . . ?
C28_1 C25_1 C27_1 110.9(5) . . ?
C26_1 C25_1 P2_1 107.7(4) . . ?
C28_1 C25_1 P2_1 108.2(4) . . ?
C27_1 C25_1 P2_1 114.8(4) . . ?
C25_1 C26_1 H26A_1 109.5 . . ?
C25_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C25_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C25_1 C27_1 H27A_1 109.5 . . ?
C25_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C25_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
C25_1 C28_1 H28A_1 109.5 . . ?
C25_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C25_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C2_2 Pd1_2 C1_2 39.4(2) . . ?
C2_2 Pd1_2 P1_2 110.91(17) . . ?
C1_2 Pd1_2 P1_2 149.16(18) . . ?
C2_2 Pd1_2 P2_2 159.33(17) . . ?
C1_2 Pd1_2 P2_2 120.67(18) . . ?
P1_2 Pd1_2 P2_2 89.60(5) . . ?
C9_2 P1_2 C11_2 105.2(2) . . ?
C9_2 P1_2 C15_2 102.4(2) . . ?
C11_2 P1_2 C15_2 109.3(3) . . ?
C9_2 P1_2 Pd1_2 106.10(17) . . ?
C11_2 P1_2 Pd1_2 117.94(18) . . ?
C15_2 P1_2 Pd1_2 114.18(18) . . ?
C10_2 P2_2 C21_2 102.3(3) . . ?
C10_2 P2_2 C25_2 105.2(3) . . ?
C21_2 P2_2 C25_2 109.5(2) . . ?
C10_2 P2_2 Pd1_2 104.51(18) . . ?
C21_2 P2_2 Pd1_2 115.61(19) . . ?
C25_2 P2_2 Pd1_2 117.75(18) . . ?
C2_2 C1_2 C3_2 122.4(6) . . ?
C2_2 C1_2 Pd1_2 68.5(3) . . ?
C3_2 C1_2 Pd1_2 108.6(4) . . ?
C2_2 C1_2 H1_2 115.8 . . ?
C3_2 C1_2 H1_2 115.8 . . ?
Pd1_2 C1_2 H1_2 115.8 . . ?
C1_2 C2_2 Pd1_2 72.2(3) . . ?
C1_2 C2_2 H2A_2 116.4 . . ?
Pd1_2 C2_2 H2A_2 116.4 . . ?
C1_2 C2_2 H2B_2 116.4 . . ?
Pd1_2 C2_2 H2B_2 116.4 . . ?
H2A_2 C2_2 H2B_2 113.4 . . ?
C3_2 O3_2 H3_2 109.5 . . ?
O4_2 C3_2 O3_2 121.2(6) . . ?
O4_2 C3_2 C1_2 122.8(6) . . ?
O3_2 C3_2 C1_2 116.1(6) . . ?
C10_2 C9_2 P1_2 113.4(3) . . ?
C10_2 C9_2 H9A_2 108.9 . . ?
P1_2 C9_2 H9A_2 108.9 . . ?
C10_2 C9_2 H9B_2 108.9 . . ?
P1_2 C9_2 H9B_2 108.9 . . ?
H9A_2 C9_2 H9B_2 107.7 . . ?
C9_2 C10_2 P2_2 113.9(4) . . ?
C9_2 C10_2 H10A_2 108.8 . . ?
P2_2 C10_2 H10A_2 108.8 . . ?
C9_2 C10_2 H10B_2 108.8 . . ?
P2_2 C10_2 H10B_2 108.8 . . ?
H10A_2 C10_2 H10B_2 107.7 . . ?
C12_2 C11_2 C13_2 107.7(5) . . ?
C12_2 C11_2 C14_2 107.7(5) . . ?
C13_2 C11_2 C14_2 109.6(5) . . ?
C12_2 C11_2 P1_2 108.3(4) . . ?
C13_2 C11_2 P1_2 109.1(4) . . ?
C14_2 C11_2 P1_2 114.2(4) . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 C13_2 H13A_2 109.5 . . ?
C11_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C11_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C11_2 C14_2 H14A_2 109.5 . . ?
C11_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C11_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C16_2 C15_2 C18_2 108.1(4) . . ?
C16_2 C15_2 C17_2 110.5(5) . . ?
C18_2 C15_2 C17_2 107.4(5) . . ?
C16_2 C15_2 P1_2 114.4(4) . . ?
C18_2 C15_2 P1_2 105.4(4) . . ?
C17_2 C15_2 P1_2 110.7(4) . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C15_2 C17_2 H17A_2 109.5 . . ?
C15_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C15_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C15_2 C18_2 H18A_2 109.5 . . ?
C15_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C15_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C22_2 C21_2 C24_2 110.5(5) . . ?
C22_2 C21_2 C23_2 108.0(5) . . ?
C24_2 C21_2 C23_2 107.4(5) . . ?
C22_2 C21_2 P2_2 114.5(4) . . ?
C24_2 C21_2 P2_2 110.5(4) . . ?
C23_2 C21_2 P2_2 105.6(4) . . ?
C21_2 C22_2 H22A_2 109.5 . . ?
C21_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
C21_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
C21_2 C23_2 H23A_2 109.5 . . ?
C21_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C21_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C21_2 C24_2 H24A_2 109.5 . . ?
C21_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C21_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C26_2 C25_2 C27_2 109.6(5) . . ?
C26_2 C25_2 C28_2 109.6(5) . . ?
C27_2 C25_2 C28_2 107.0(5) . . ?
C26_2 C25_2 P2_2 115.4(4) . . ?
C27_2 C25_2 P2_2 107.1(4) . . ?
C28_2 C25_2 P2_2 107.9(4) . . ?
C25_2 C26_2 H26A_2 109.5 . . ?
C25_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C25_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C25_2 C27_2 H27A_2 109.5 . . ?
C25_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C25_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
C25_2 C28_2 H28A_2 109.5 . . ?
C25_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C25_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2_1 Pd1_1 P1_1 C9_1 -174.9(3) . . . . ?
C1_1 Pd1_1 P1_1 C9_1 -162.0(4) . . . . ?
P2_1 Pd1_1 P1_1 C9_1 8.40(19) . . . . ?
C2_1 Pd1_1 P1_1 C11_1 67.2(3) . . . . ?
C1_1 Pd1_1 P1_1 C11_1 80.1(4) . . . . ?
P2_1 Pd1_1 P1_1 C11_1 -109.5(2) . . . . ?
C2_1 Pd1_1 P1_1 C15_1 -63.1(3) . . . . ?
C1_1 Pd1_1 P1_1 C15_1 -50.2(4) . . . . ?
P2_1 Pd1_1 P1_1 C15_1 120.2(2) . . . . ?
C2_1 Pd1_1 P2_1 C10_1 -161.2(6) . . . . ?
C1_1 Pd1_1 P2_1 C10_1 -175.3(3) . . . . ?
P1_1 Pd1_1 P2_1 C10_1 10.29(19) . . . . ?
C2_1 Pd1_1 P2_1 C21_1 -49.4(6) . . . . ?
C1_1 Pd1_1 P2_1 C21_1 -63.5(3) . . . . ?
P1_1 Pd1_1 P2_1 C21_1 122.1(2) . . . . ?
C2_1 Pd1_1 P2_1 C25_1 81.4(6) . . . . ?
C1_1 Pd1_1 P2_1 C25_1 67.3(3) . . . . ?
P1_1 Pd1_1 P2_1 C25_1 -107.1(2) . . . . ?
P1_1 Pd1_1 C1_1 C2_1 -19.2(6) . . . . ?
P2_1 Pd1_1 C1_1 C2_1 171.9(3) . . . . ?
C2_1 Pd1_1 C1_1 C3_1 -118.1(6) . . . . ?
P1_1 Pd1_1 C1_1 C3_1 -137.3(4) . . . . ?
P2_1 Pd1_1 C1_1 C3_1 53.8(5) . . . . ?
C3_1 C1_1 C2_1 Pd1_1 102.1(5) . . . . ?
P1_1 Pd1_1 C2_1 C1_1 169.7(3) . . . . ?
P2_1 Pd1_1 C2_1 C1_1 -19.4(8) . . . . ?
C2_1 C1_1 C3_1 O4_1 -10.3(9) . . . . ?
Pd1_1 C1_1 C3_1 O4_1 66.8(7) . . . . ?
C2_1 C1_1 C3_1 O3_1 169.4(5) . . . . ?
Pd1_1 C1_1 C3_1 O3_1 -113.5(5) . . . . ?
C11_1 P1_1 C9_1 C10_1 96.5(4) . . . . ?
C15_1 P1_1 C9_1 C10_1 -149.6(4) . . . . ?
Pd1_1 P1_1 C9_1 C10_1 -30.6(4) . . . . ?
P1_1 C9_1 C10_1 P2_1 42.6(5) . . . . ?
C21_1 P2_1 C10_1 C9_1 -151.0(4) . . . . ?
C25_1 P2_1 C10_1 C9_1 94.2(4) . . . . ?
Pd1_1 P2_1 C10_1 C9_1 -32.4(4) . . . . ?
C9_1 P1_1 C11_1 C13_1 69.0(5) . . . . ?
C15_1 P1_1 C11_1 C13_1 -40.8(5) . . . . ?
Pd1_1 P1_1 C11_1 C13_1 -173.2(4) . . . . ?
C9_1 P1_1 C11_1 C14_1 -50.5(4) . . . . ?
C15_1 P1_1 C11_1 C14_1 -160.3(4) . . . . ?
Pd1_1 P1_1 C11_1 C14_1 67.3(4) . . . . ?
C9_1 P1_1 C11_1 C12_1 -165.6(4) . . . . ?
C15_1 P1_1 C11_1 C12_1 84.6(4) . . . . ?
Pd1_1 P1_1 C11_1 C12_1 -47.8(4) . . . . ?
C9_1 P1_1 C15_1 C18_1 78.5(5) . . . . ?
C11_1 P1_1 C15_1 C18_1 -170.1(4) . . . . ?
Pd1_1 P1_1 C15_1 C18_1 -34.6(5) . . . . ?
C9_1 P1_1 C15_1 C17_1 -166.6(4) . . . . ?
C11_1 P1_1 C15_1 C17_1 -55.2(5) . . . . ?
Pd1_1 P1_1 C15_1 C17_1 80.3(5) . . . . ?
C9_1 P1_1 C15_1 C16_1 -41.9(5) . . . . ?
C11_1 P1_1 C15_1 C16_1 69.6(5) . . . . ?
Pd1_1 P1_1 C15_1 C16_1 -155.0(4) . . . . ?
C10_1 P2_1 C21_1 C24_1 -166.2(4) . . . . ?
C25_1 P2_1 C21_1 C24_1 -54.3(5) . . . . ?
Pd1_1 P2_1 C21_1 C24_1 81.3(4) . . . . ?
C10_1 P2_1 C21_1 C23_1 -41.0(5) . . . . ?
C25_1 P2_1 C21_1 C23_1 70.9(5) . . . . ?
Pd1_1 P2_1 C21_1 C23_1 -153.4(4) . . . . ?
C10_1 P2_1 C21_1 C22_1 78.3(4) . . . . ?
C25_1 P2_1 C21_1 C22_1 -169.7(4) . . . . ?
Pd1_1 P2_1 C21_1 C22_1 -34.1(4) . . . . ?
C10_1 P2_1 C25_1 C26_1 -48.5(5) . . . . ?
C21_1 P2_1 C25_1 C26_1 -159.1(4) . . . . ?
Pd1_1 P2_1 C25_1 C26_1 68.4(5) . . . . ?
C10_1 P2_1 C25_1 C28_1 -164.1(4) . . . . ?
C21_1 P2_1 C25_1 C28_1 85.3(5) . . . . ?
Pd1_1 P2_1 C25_1 C28_1 -47.1(5) . . . . ?
C10_1 P2_1 C25_1 C27_1 71.5(5) . . . . ?
C21_1 P2_1 C25_1 C27_1 -39.1(5) . . . . ?
Pd1_1 P2_1 C25_1 C27_1 -171.5(3) . . . . ?
C2_2 Pd1_2 P1_2 C9_2 173.9(3) . . . . ?
C1_2 Pd1_2 P1_2 C9_2 160.7(3) . . . . ?
P2_2 Pd1_2 P1_2 C9_2 -8.73(17) . . . . ?
C2_2 Pd1_2 P1_2 C11_2 -68.6(3) . . . . ?
C1_2 Pd1_2 P1_2 C11_2 -81.7(4) . . . . ?
P2_2 Pd1_2 P1_2 C11_2 108.8(2) . . . . ?
C2_2 Pd1_2 P1_2 C15_2 61.8(3) . . . . ?
C1_2 Pd1_2 P1_2 C15_2 48.7(4) . . . . ?
P2_2 Pd1_2 P1_2 C15_2 -120.74(19) . . . . ?
C2_2 Pd1_2 P2_2 C10_2 163.8(6) . . . . ?
C1_2 Pd1_2 P2_2 C10_2 176.9(3) . . . . ?
P1_2 Pd1_2 P2_2 C10_2 -9.37(19) . . . . ?
C2_2 Pd1_2 P2_2 C21_2 52.1(6) . . . . ?
C1_2 Pd1_2 P2_2 C21_2 65.2(3) . . . . ?
P1_2 Pd1_2 P2_2 C21_2 -121.0(2) . . . . ?
C2_2 Pd1_2 P2_2 C25_2 -80.0(6) . . . . ?
C1_2 Pd1_2 P2_2 C25_2 -66.9(3) . . . . ?
P1_2 Pd1_2 P2_2 C25_2 106.9(2) . . . . ?
P1_2 Pd1_2 C1_2 C2_2 19.5(6) . . . . ?
P2_2 Pd1_2 C1_2 C2_2 -172.7(3) . . . . ?
C2_2 Pd1_2 C1_2 C3_2 118.4(6) . . . . ?
P1_2 Pd1_2 C1_2 C3_2 137.9(3) . . . . ?
P2_2 Pd1_2 C1_2 C3_2 -54.4(4) . . . . ?
C3_2 C1_2 C2_2 Pd1_2 -99.0(6) . . . . ?
P1_2 Pd1_2 C2_2 C1_2 -169.4(3) . . . . ?
P2_2 Pd1_2 C2_2 C1_2 17.9(8) . . . . ?
C2_2 C1_2 C3_2 O4_2 8.6(9) . . . . ?
Pd1_2 C1_2 C3_2 O4_2 -67.2(7) . . . . ?
C2_2 C1_2 C3_2 O3_2 -169.6(5) . . . . ?
Pd1_2 C1_2 C3_2 O3_2 114.5(6) . . . . ?
C11_2 P1_2 C9_2 C10_2 -95.7(4) . . . . ?
C15_2 P1_2 C9_2 C10_2 150.0(4) . . . . ?
Pd1_2 P1_2 C9_2 C10_2 30.0(4) . . . . ?
P1_2 C9_2 C10_2 P2_2 -40.8(5) . . . . ?
C21_2 P2_2 C10_2 C9_2 151.5(4) . . . . ?
C25_2 P2_2 C10_2 C9_2 -94.1(4) . . . . ?
Pd1_2 P2_2 C10_2 C9_2 30.6(4) . . . . ?
C9_2 P1_2 C11_2 C12_2 51.3(5) . . . . ?
C15_2 P1_2 C11_2 C12_2 160.6(4) . . . . ?
Pd1_2 P1_2 C11_2 C12_2 -66.8(5) . . . . ?
C9_2 P1_2 C11_2 C13_2 168.3(4) . . . . ?
C15_2 P1_2 C11_2 C13_2 -82.4(5) . . . . ?
Pd1_2 P1_2 C11_2 C13_2 50.2(5) . . . . ?
C9_2 P1_2 C11_2 C14_2 -68.7(5) . . . . ?
C15_2 P1_2 C11_2 C14_2 40.7(5) . . . . ?
Pd1_2 P1_2 C11_2 C14_2 173.3(4) . . . . ?
C9_2 P1_2 C15_2 C16_2 41.1(5) . . . . ?
C11_2 P1_2 C15_2 C16_2 -70.1(5) . . . . ?
Pd1_2 P1_2 C15_2 C16_2 155.3(4) . . . . ?
C9_2 P1_2 C15_2 C18_2 -77.5(4) . . . . ?
C11_2 P1_2 C15_2 C18_2 171.2(4) . . . . ?
Pd1_2 P1_2 C15_2 C18_2 36.7(4) . . . . ?
C9_2 P1_2 C15_2 C17_2 166.7(4) . . . . ?
C11_2 P1_2 C15_2 C17_2 55.4(5) . . . . ?
Pd1_2 P1_2 C15_2 C17_2 -79.1(4) . . . . ?
C10_2 P2_2 C21_2 C22_2 39.3(5) . . . . ?
C25_2 P2_2 C21_2 C22_2 -71.9(5) . . . . ?
Pd1_2 P2_2 C21_2 C22_2 152.2(4) . . . . ?
C10_2 P2_2 C21_2 C24_2 164.8(4) . . . . ?
C25_2 P2_2 C21_2 C24_2 53.6(5) . . . . ?
Pd1_2 P2_2 C21_2 C24_2 -82.3(4) . . . . ?
C10_2 P2_2 C21_2 C23_2 -79.4(4) . . . . ?
C25_2 P2_2 C21_2 C23_2 169.4(4) . . . . ?
Pd1_2 P2_2 C21_2 C23_2 33.5(5) . . . . ?
C10_2 P2_2 C25_2 C26_2 -70.9(5) . . . . ?
C21_2 P2_2 C25_2 C26_2 38.4(5) . . . . ?
Pd1_2 P2_2 C25_2 C26_2 173.2(4) . . . . ?
C10_2 P2_2 C25_2 C27_2 51.4(4) . . . . ?
C21_2 P2_2 C25_2 C27_2 160.7(4) . . . . ?
Pd1_2 P2_2 C25_2 C27_2 -64.5(4) . . . . ?
C10_2 P2_2 C25_2 C28_2 166.2(4) . . . . ?
C21_2 P2_2 C25_2 C28_2 -84.4(4) . . . . ?
Pd1_2 P2_2 C25_2 C28_2 50.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.73
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_cst18
_database_code_depnum_ccdc_archive 'CCDC 1050644'
_audit_update_record             
;
2015-02-20 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '3 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H58 P2 Pd'
_chemical_formula_weight         587.10

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'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.1923(13)
_cell_length_b                   16.4379(19)
_cell_length_c                   16.7601(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.0818(18)
_cell_angle_gamma                90
_cell_volume                     3026.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3941
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.63

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.735
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8082
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11216
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         28.688
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             6847
_reflns_number_gt                6422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.751
_reflns_Friedel_fraction_full    0.860

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0167P)²] 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_abs_structure_details 
; 
 Flack x determined using 2558 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.002(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6847
_refine_ls_number_parameters     298
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_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 0.25424(2) 0.32062(2) 0.25297(2) 0.02126(7) Uani 1 1 d . . . . .
P1 P 0.26979(10) 0.26316(7) 0.38095(7) 0.0226(2) Uani 1 1 d . . . . .
P2 P 0.41895(10) 0.24065(7) 0.23974(7) 0.0214(2) Uani 1 1 d . . . . .
C1 C 0.2454(4) 0.3775(3) 0.1395(3) 0.0367(12) Uani 1 1 d . . . . .
H1A H 0.2312 0.4364 0.1461 0.044 Uiso 1 1 calc R U . . .
H1B H 0.3257 0.3717 0.1235 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1489(5) 0.3462(4) 0.0706(3) 0.0519(15) Uani 1 1 d . . . . .
H2A H 0.1527 0.3767 0.0209 0.078 Uiso 1 1 calc R U . . .
H2B H 0.1631 0.2883 0.0618 0.078 Uiso 1 1 calc R U . . .
H2C H 0.0684 0.3532 0.0844 0.078 Uiso 1 1 calc R U . . .
C3 C 0.0960(4) 0.3888(3) 0.2567(3) 0.0385(12) Uani 1 1 d . . . . .
H3A H 0.0653 0.4107 0.2015 0.046 Uiso 1 1 calc R U . . .
H3B H 0.0333 0.3511 0.2695 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1068(6) 0.4573(4) 0.3146(4) 0.087(3) Uani 1 1 d . . . . .
H4A H 0.0274 0.4839 0.3103 0.130 Uiso 1 1 calc R U . . .
H4B H 0.1340 0.4369 0.3701 0.130 Uiso 1 1 calc R U . . .
H4C H 0.1661 0.4967 0.3018 0.130 Uiso 1 1 calc R U . . .
C9 C 0.4077(4) 0.1987(3) 0.4006(3) 0.0261(9) Uani 1 1 d . . . . .
H9A H 0.4766 0.2312 0.4305 0.031 Uiso 1 1 calc R U . . .
H9B H 0.3940 0.1528 0.4359 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4427(4) 0.1650(3) 0.3234(3) 0.0273(10) Uani 1 1 d . . . . .
H10A H 0.3932 0.1160 0.3058 0.033 Uiso 1 1 calc R U . . .
H10B H 0.5294 0.1484 0.3354 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1499(4) 0.1942(3) 0.4030(3) 0.0277(10) Uani 1 1 d . . . . .
H11 H 0.1851 0.1625 0.4529 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1127(5) 0.1337(3) 0.3337(3) 0.0372(12) Uani 1 1 d . . . . .
H12A H 0.1847 0.1014 0.3266 0.045 Uiso 1 1 calc R U . . .
H12B H 0.0830 0.1637 0.2825 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0127(5) 0.0761(3) 0.3507(3) 0.0460(15) Uani 1 1 d . . . . .
H13A H -0.0120 0.0395 0.3035 0.055 Uiso 1 1 calc R U . . .
H13B H 0.0457 0.0421 0.3985 0.055 Uiso 1 1 calc R U . . .
C14 C -0.0967(5) 0.1210(3) 0.3663(3) 0.0459(14) Uani 1 1 d . . . . .
H14A H -0.1566 0.0817 0.3801 0.055 Uiso 1 1 calc R U . . .
H14B H -0.1354 0.1504 0.3164 0.055 Uiso 1 1 calc R U . . .
C15 C -0.0617(4) 0.1813(3) 0.4355(3) 0.0381(12) Uani 1 1 d . . . . .
H15A H -0.1342 0.2134 0.4418 0.046 Uiso 1 1 calc R U . . .
H15B H -0.0328 0.1514 0.4869 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0378(4) 0.2385(3) 0.4197(3) 0.0369(12) Uani 1 1 d . . . . .
H16A H 0.0621 0.2744 0.4675 0.044 Uiso 1 1 calc R U . . .
H16B H 0.0047 0.2734 0.3724 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2964(4) 0.3327(3) 0.4693(2) 0.0236(9) Uani 1 1 d . . . . .
H21 H 0.2179 0.3622 0.4681 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3905(4) 0.3979(3) 0.4610(3) 0.0279(10) Uani 1 1 d . . . . .
H22A H 0.4709 0.3720 0.4632 0.033 Uiso 1 1 calc R U . . .
H22B H 0.3672 0.4251 0.4075 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4001(4) 0.4611(3) 0.5284(3) 0.0326(11) Uani 1 1 d . . . . .
H23A H 0.4639 0.5012 0.5228 0.039 Uiso 1 1 calc R U . . .
H23B H 0.3218 0.4905 0.5231 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4309(4) 0.4214(3) 0.6118(3) 0.0358(11) Uani 1 1 d . . . . .
H24A H 0.5136 0.3975 0.6196 0.043 Uiso 1 1 calc R U . . .
H24B H 0.4309 0.4631 0.6544 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3400(5) 0.3556(3) 0.6206(3) 0.0386(12) Uani 1 1 d . . . . .
H25A H 0.2595 0.3808 0.6200 0.046 Uiso 1 1 calc R U . . .
H25B H 0.3658 0.3282 0.6737 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3280(5) 0.2923(3) 0.5528(3) 0.0349(11) Uani 1 1 d . . . . .
H26A H 0.2635 0.2528 0.5588 0.042 Uiso 1 1 calc R U . . .
H26B H 0.4056 0.2621 0.5573 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3979(4) 0.1770(3) 0.1469(3) 0.0230(9) Uani 1 1 d . . . . .
H31 H 0.3922 0.2152 0.0999 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2771(4) 0.1308(3) 0.1347(3) 0.0307(10) Uani 1 1 d . . . . .
H32A H 0.2782 0.0925 0.1805 0.037 Uiso 1 1 calc R U . . .
H32B H 0.2096 0.1698 0.1347 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2550(4) 0.0837(3) 0.0548(3) 0.0411(12) Uani 1 1 d . . . . .
H33A H 0.1789 0.0520 0.0500 0.049 Uiso 1 1 calc R U . . .
H33B H 0.2446 0.1227 0.0089 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3593(4) 0.0266(3) 0.0491(3) 0.0359(11) Uani 1 1 d . . . . .
H34A H 0.3636 -0.0164 0.0909 0.043 Uiso 1 1 calc R U . . .
H34B H 0.3441 0.0000 -0.0049 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4789(5) 0.0716(3) 0.0614(3) 0.0381(12) Uani 1 1 d . . . . .
H35A H 0.4780 0.1102 0.0159 0.046 Uiso 1 1 calc R U . . .
H35B H 0.5458 0.0323 0.0610 0.046 Uiso 1 1 calc R U . . .
C36 C 0.5023(4) 0.1184(3) 0.1418(3) 0.0361(12) Uani 1 1 d . . . . .
H36A H 0.5115 0.0793 0.1876 0.043 Uiso 1 1 calc R U . . .
H36B H 0.5792 0.1494 0.1468 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5728(4) 0.2856(3) 0.2453(3) 0.0261(9) Uani 1 1 d . . . . .
H41 H 0.6328 0.2399 0.2506 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6074(5) 0.3397(3) 0.3198(3) 0.0422(13) Uani 1 1 d . . . . .
H42A H 0.6092 0.3065 0.3693 0.051 Uiso 1 1 calc R U . . .
H42B H 0.5446 0.3823 0.3185 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7312(5) 0.3800(4) 0.3240(3) 0.0524(16) Uani 1 1 d . . . . .
H43A H 0.7467 0.4177 0.3709 0.063 Uiso 1 1 calc R U . . .
H43B H 0.7954 0.3378 0.3329 0.063 Uiso 1 1 calc R U . . .
C44 C 0.7382(6) 0.4263(3) 0.2477(4) 0.0393(13) Uani 1 1 d . . . . .
H44A H 0.8214 0.4484 0.2514 0.047 Uiso 1 1 calc R U . . .
H44B H 0.6806 0.4726 0.2418 0.047 Uiso 1 1 calc R U . . .
C45 C 0.7076(5) 0.3715(4) 0.1749(3) 0.0450(14) Uani 1 1 d . . . . .
H45A H 0.7697 0.3281 0.1788 0.054 Uiso 1 1 calc R U . . .
H45B H 0.7092 0.4033 0.1250 0.054 Uiso 1 1 calc R U . . .
C46 C 0.5826(4) 0.3331(3) 0.1691(3) 0.0401(13) Uani 1 1 d . . . . .
H46A H 0.5198 0.3763 0.1603 0.048 Uiso 1 1 calc R U . . .
H46B H 0.5665 0.2961 0.1216 0.048 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 2.105(4) . ?
Pd1 C3 2.107(4) . ?
Pd1 P2 2.3092(12) . ?
Pd1 P1 2.3194(11) . ?
P1 C11 1.848(5) . ?
P1 C9 1.849(4) . ?
P1 C21 1.849(4) . ?
P2 C31 1.853(4) . ?
P2 C10 1.856(4) . ?
P2 C41 1.859(4) . ?
C1 C2 1.511(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.476(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 C10 1.526(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.522(6) . ?
C11 C12 1.526(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.534(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.494(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.528(6) . ?
C21 C22 1.528(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.523(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.529(6) . ?
C31 C32 1.531(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.525(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.515(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.509(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.530(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C46 1.519(6) . ?
C41 C42 1.520(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.525(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.502(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.503(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.520(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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 C3 84.1(2) . . ?
C1 Pd1 P2 93.78(14) . . ?
C3 Pd1 P2 175.40(15) . . ?
C1 Pd1 P1 177.21(15) . . ?
C3 Pd1 P1 95.93(15) . . ?
P2 Pd1 P1 86.43(4) . . ?
C11 P1 C9 103.1(2) . . ?
C11 P1 C21 103.3(2) . . ?
C9 P1 C21 102.2(2) . . ?
C11 P1 Pd1 120.45(16) . . ?
C9 P1 Pd1 108.05(14) . . ?
C21 P1 Pd1 117.44(14) . . ?
C31 P2 C10 103.5(2) . . ?
C31 P2 C41 103.51(19) . . ?
C10 P2 C41 103.4(2) . . ?
C31 P2 Pd1 115.31(15) . . ?
C10 P2 Pd1 108.06(14) . . ?
C41 P2 Pd1 121.15(15) . . ?
C2 C1 Pd1 116.2(3) . . ?
C2 C1 H1A 108.2 . . ?
Pd1 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
Pd1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Pd1 117.6(4) . . ?
C4 C3 H3A 107.9 . . ?
Pd1 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
Pd1 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C9 P1 113.5(3) . . ?
C10 C9 H9A 108.9 . . ?
P1 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
P1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 P2 112.0(3) . . ?
C9 C10 H10A 109.2 . . ?
P2 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
P2 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C16 C11 C12 109.8(4) . . ?
C16 C11 P1 113.5(3) . . ?
C12 C11 P1 110.5(3) . . ?
C16 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
P1 C11 H11 107.6 . . ?
C11 C12 C13 111.2(4) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.3(5) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 110.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.1(4) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 113.2(4) . . ?
C15 C16 H16A 108.9 . . ?
C11 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C11 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C26 C21 C22 110.3(4) . . ?
C26 C21 P1 115.9(3) . . ?
C22 C21 P1 111.6(3) . . ?
C26 C21 H21 106.1 . . ?
C22 C21 H21 106.1 . . ?
P1 C21 H21 106.1 . . ?
C23 C22 C21 111.2(4) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.1(4) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.0(4) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 112.4(4) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 110.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C36 C31 C32 110.2(4) . . ?
C36 C31 P2 115.3(3) . . ?
C32 C31 P2 111.0(3) . . ?
C36 C31 H31 106.6 . . ?
C32 C31 H31 106.6 . . ?
P2 C31 H31 106.6 . . ?
C33 C32 C31 110.9(4) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 111.9(4) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 111.2(4) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.3(4) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 111.3(4) . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C46 C41 C42 110.0(4) . . ?
C46 C41 P2 112.2(3) . . ?
C42 C41 P2 111.2(3) . . ?
C46 C41 H41 107.8 . . ?
C42 C41 H41 107.8 . . ?
P2 C41 H41 107.8 . . ?
C41 C42 C43 112.2(4) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 112.1(5) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 110.2(4) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 111.4(5) . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 C45 111.9(4) . . ?
C41 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C41 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P1 C9 C10 101.0(3) . . . . ?
C21 P1 C9 C10 -152.0(3) . . . . ?
Pd1 P1 C9 C10 -27.5(3) . . . . ?
P1 C9 C10 P2 39.0(4) . . . . ?
C31 P2 C10 C9 -155.2(3) . . . . ?
C41 P2 C10 C9 97.1(3) . . . . ?
Pd1 P2 C10 C9 -32.5(3) . . . . ?
C9 P1 C11 C16 160.2(3) . . . . ?
C21 P1 C11 C16 54.1(4) . . . . ?
Pd1 P1 C11 C16 -79.4(4) . . . . ?
C9 P1 C11 C12 -76.0(4) . . . . ?
C21 P1 C11 C12 177.9(3) . . . . ?
Pd1 P1 C11 C12 44.4(4) . . . . ?
C16 C11 C12 C13 -53.8(6) . . . . ?
P1 C11 C12 C13 -179.7(4) . . . . ?
C11 C12 C13 C14 56.1(6) . . . . ?
C12 C13 C14 C15 -55.8(6) . . . . ?
C13 C14 C15 C16 54.5(6) . . . . ?
C14 C15 C16 C11 -54.9(6) . . . . ?
C12 C11 C16 C15 54.3(5) . . . . ?
P1 C11 C16 C15 178.5(3) . . . . ?
C11 P1 C21 C26 55.0(4) . . . . ?
C9 P1 C21 C26 -51.8(4) . . . . ?
Pd1 P1 C21 C26 -169.8(3) . . . . ?
C11 P1 C21 C22 -177.6(3) . . . . ?
C9 P1 C21 C22 75.6(3) . . . . ?
Pd1 P1 C21 C22 -42.4(3) . . . . ?
C26 C21 C22 C23 -56.8(5) . . . . ?
P1 C21 C22 C23 172.8(3) . . . . ?
C21 C22 C23 C24 56.8(5) . . . . ?
C22 C23 C24 C25 -55.2(5) . . . . ?
C23 C24 C25 C26 54.7(6) . . . . ?
C24 C25 C26 C21 -55.1(5) . . . . ?
C22 C21 C26 C25 55.4(5) . . . . ?
P1 C21 C26 C25 -176.5(3) . . . . ?
C10 P2 C31 C36 -56.9(4) . . . . ?
C41 P2 C31 C36 50.7(4) . . . . ?
Pd1 P2 C31 C36 -174.7(3) . . . . ?
C10 P2 C31 C32 69.3(4) . . . . ?
C41 P2 C31 C32 176.9(3) . . . . ?
Pd1 P2 C31 C32 -48.5(4) . . . . ?
C36 C31 C32 C33 -55.6(5) . . . . ?
P2 C31 C32 C33 175.4(3) . . . . ?
C31 C32 C33 C34 55.6(6) . . . . ?
C32 C33 C34 C35 -55.3(6) . . . . ?
C33 C34 C35 C36 55.3(6) . . . . ?
C32 C31 C36 C35 56.1(5) . . . . ?
P2 C31 C36 C35 -177.4(3) . . . . ?
C34 C35 C36 C31 -56.3(6) . . . . ?
C31 P2 C41 C46 57.3(4) . . . . ?
C10 P2 C41 C46 164.9(3) . . . . ?
Pd1 P2 C41 C46 -74.0(4) . . . . ?
C31 P2 C41 C42 -179.1(3) . . . . ?
C10 P2 C41 C42 -71.4(4) . . . . ?
Pd1 P2 C41 C42 49.7(4) . . . . ?
C46 C41 C42 C43 -52.8(6) . . . . ?
P2 C41 C42 C43 -177.7(4) . . . . ?
C41 C42 C43 C44 54.5(7) . . . . ?
C42 C43 C44 C45 -55.5(7) . . . . ?
C43 C44 C45 C46 56.7(6) . . . . ?
C42 C41 C46 C45 54.3(6) . . . . ?
P2 C41 C46 C45 178.6(4) . . . . ?
C44 C45 C46 C41 -57.1(6) . . . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.070

_shelxl_version_number           2014-3


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

data_cst23
_database_code_depnum_ccdc_archive 'CCDC 1050645'
_audit_update_record             
;
2015-02-20 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '5 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.50 H56 O2 P2 Pd'
_chemical_formula_weight         635.10

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.266(2)
_cell_length_b                   13.8216(11)
_cell_length_c                   18.2436(14)
_cell_angle_alpha                90
_cell_angle_beta                 118.016(2)
_cell_angle_gamma                90
_cell_volume                     6292.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2712
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.99

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24383
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.862
_diffrn_reflns_theta_max         24.908
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             5417
_reflns_number_gt                3960
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0135P)²+27.2464P] 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         5417
_refine_ls_number_parameters     352
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.30661(2) 0.41920(3) 0.31617(2) 0.02336(12) Uani 1 1 d . . . . .
P1 P 0.35728(5) 0.35725(10) 0.44144(8) 0.0227(3) Uani 1 1 d . . . . .
P2 P 0.23631(5) 0.41089(10) 0.34852(8) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.2903(2) 0.5134(5) 0.1672(3) 0.0420(15) Uani 1 1 d . . . . .
O1 O 0.27108(19) 0.5652(4) 0.1044(3) 0.0857(18) Uani 1 1 d . . . . .
O2 O 0.26330(15) 0.4887(3) 0.2043(2) 0.0441(11) Uani 1 1 d . . . . .
C2 C 0.3463(2) 0.4762(4) 0.2025(3) 0.0415(15) Uani 1 1 d . . . . .
H2A H 0.3479 0.4291 0.1628 0.050 Uiso 1 1 calc R U . . .
H2B H 0.3701 0.5309 0.2069 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3678(2) 0.4290(5) 0.2847(3) 0.0483(17) Uani 1 1 d . . . . .
H3A H 0.3978 0.4675 0.3268 0.058 Uiso 1 1 calc R U . . .
H3B H 0.3814 0.3636 0.2824 0.058 Uiso 1 1 calc R U . . .
C9 C 0.31655(19) 0.3428(4) 0.4955(3) 0.0258(12) Uani 1 1 d . . . . .
H9A H 0.3303 0.2873 0.5341 0.031 Uiso 1 1 calc R U . . .
H9B H 0.3201 0.4016 0.5287 0.031 Uiso 1 1 calc R U . . .
C10 C 0.25749(19) 0.3261(3) 0.4347(3) 0.0230(11) Uani 1 1 d . . . . .
H10A H 0.2356 0.3355 0.4634 0.028 Uiso 1 1 calc R U . . .
H10B H 0.2522 0.2589 0.4135 0.028 Uiso 1 1 calc R U . . .
C11 C 0.41205(19) 0.4395(3) 0.5068(3) 0.0256(12) Uani 1 1 d . . . . .
H11 H 0.4363 0.4433 0.4810 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3915(2) 0.5418(3) 0.5051(3) 0.0314(13) Uani 1 1 d . . . . .
H12A H 0.3674 0.5420 0.5307 0.038 Uiso 1 1 calc R U . . .
H12B H 0.3705 0.5633 0.4467 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4378(2) 0.6121(4) 0.5518(3) 0.0431(16) Uani 1 1 d . . . . .
H13A H 0.4593 0.6178 0.5221 0.052 Uiso 1 1 calc R U . . .
H13B H 0.4232 0.6769 0.5529 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4737(2) 0.5784(4) 0.6405(3) 0.0426(15) Uani 1 1 d . . . . .
H14A H 0.5049 0.6223 0.6674 0.051 Uiso 1 1 calc R U . . .
H14B H 0.4536 0.5812 0.6726 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4932(2) 0.4759(4) 0.6416(3) 0.0399(15) Uani 1 1 d . . . . .
H15A H 0.5147 0.4545 0.6999 0.048 Uiso 1 1 calc R U . . .
H15B H 0.5166 0.4748 0.6149 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4468(2) 0.4064(4) 0.5966(3) 0.0330(13) Uani 1 1 d . . . . .
H16A H 0.4248 0.4035 0.6256 0.040 Uiso 1 1 calc R U . . .
H16B H 0.4609 0.3407 0.5969 0.040 Uiso 1 1 calc R U . . .
C21 C 0.38902(19) 0.2382(4) 0.4554(3) 0.0271(12) Uani 1 1 d . . . . .
H21 H 0.4038 0.2217 0.5156 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4362(2) 0.2347(4) 0.4366(4) 0.0390(14) Uani 1 1 d . . . . .
H22A H 0.4235 0.2493 0.3772 0.047 Uiso 1 1 calc R U . . .
H22B H 0.4629 0.2844 0.4700 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4624(2) 0.1355(4) 0.4568(4) 0.0480(16) Uani 1 1 d . . . . .
H23A H 0.4776 0.1231 0.5171 0.058 Uiso 1 1 calc R U . . .
H23B H 0.4922 0.1341 0.4426 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4222(2) 0.0567(4) 0.4088(4) 0.0528(18) Uani 1 1 d . . . . .
H24A H 0.4098 0.0653 0.3487 0.063 Uiso 1 1 calc R U . . .
H24B H 0.4399 -0.0073 0.4252 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3745(2) 0.0593(4) 0.4253(4) 0.0497(17) Uani 1 1 d . . . . .
H25A H 0.3862 0.0423 0.4840 0.060 Uiso 1 1 calc R U . . .
H25B H 0.3478 0.0106 0.3900 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3484(2) 0.1591(4) 0.4072(3) 0.0357(14) Uani 1 1 d . . . . .
H26A H 0.3192 0.1598 0.4226 0.043 Uiso 1 1 calc R U . . .
H26B H 0.3325 0.1726 0.3470 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2251(2) 0.5248(4) 0.3893(3) 0.0278(12) Uani 1 1 d . . . . .
H31 H 0.2587 0.5380 0.4419 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2187(2) 0.6092(4) 0.3310(3) 0.0393(15) Uani 1 1 d . . . . .
H32A H 0.2491 0.6092 0.3182 0.047 Uiso 1 1 calc R U . . .
H32B H 0.1852 0.6006 0.2782 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2168(3) 0.7059(4) 0.3697(4) 0.0524(18) Uani 1 1 d . . . . .
H33A H 0.2517 0.7175 0.4194 0.063 Uiso 1 1 calc R U . . .
H33B H 0.2109 0.7585 0.3295 0.063 Uiso 1 1 calc R U . . .
C34 C 0.1726(3) 0.7079(4) 0.3945(4) 0.060(2) Uani 1 1 d . . . . .
H34A H 0.1374 0.7048 0.3441 0.072 Uiso 1 1 calc R U . . .
H34B H 0.1744 0.7694 0.4235 0.072 Uiso 1 1 calc R U . . .
C35 C 0.1780(3) 0.6228(4) 0.4515(4) 0.0547(19) Uani 1 1 d . . . . .
H35A H 0.2111 0.6306 0.5049 0.066 Uiso 1 1 calc R U . . .
H35B H 0.1472 0.6230 0.4634 0.066 Uiso 1 1 calc R U . . .
C36 C 0.1798(2) 0.5263(4) 0.4121(4) 0.0386(15) Uani 1 1 d . . . . .
H36A H 0.1850 0.4731 0.4516 0.046 Uiso 1 1 calc R U . . .
H36B H 0.1452 0.5155 0.3616 0.046 Uiso 1 1 calc R U . . .
C41 C 0.17156(19) 0.3670(4) 0.2658(3) 0.0258(12) Uani 1 1 d . . . . .
H41 H 0.1504 0.4251 0.2353 0.031 Uiso 1 1 calc R U . . .
C42 C 0.1812(2) 0.3066(4) 0.2040(3) 0.0327(13) Uani 1 1 d . . . . .
H42A H 0.2022 0.3452 0.1835 0.039 Uiso 1 1 calc R U . . .
H42B H 0.2026 0.2488 0.2325 0.039 Uiso 1 1 calc R U . . .
C43 C 0.1290(2) 0.2749(4) 0.1307(3) 0.0438(16) Uani 1 1 d . . . . .
H43A H 0.1096 0.3325 0.0983 0.053 Uiso 1 1 calc R U . . .
H43B H 0.1370 0.2327 0.0940 0.053 Uiso 1 1 calc R U . . .
C44 C 0.0938(2) 0.2208(4) 0.1583(4) 0.0521(18) Uani 1 1 d . . . . .
H44A H 0.1111 0.1587 0.1841 0.063 Uiso 1 1 calc R U . . .
H44B H 0.0590 0.2060 0.1093 0.063 Uiso 1 1 calc R U . . .
C45 C 0.0841(2) 0.2797(5) 0.2201(4) 0.0508(17) Uani 1 1 d . . . . .
H45A H 0.0628 0.2409 0.2399 0.061 Uiso 1 1 calc R U . . .
H45B H 0.0632 0.3383 0.1925 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1370(2) 0.3093(4) 0.2941(3) 0.0392(15) Uani 1 1 d . . . . .
H46A H 0.1566 0.2508 0.3243 0.047 Uiso 1 1 calc R U . . .
H46B H 0.1296 0.3491 0.3328 0.047 Uiso 1 1 calc R U . . .
C51 C 0.5201(10) -0.0077(11) 0.2725(12) 0.133(11) Uani 0.5 1 d D U P A -1
H51A H 0.5545 -0.0348 0.2798 0.159 Uiso 0.4 1 calc R U P A -1
H51B H 0.5006 -0.0595 0.2847 0.159 Uiso 0.4 1 calc R U P A -1
C52 C 0.5300(9) 0.0695(11) 0.3271(11) 0.102(7) Uani 0.5 1 d D U P A -1
H52A H 0.5688 0.0838 0.3570 0.123 Uiso 0.4 1 calc R U P A -1
H52B H 0.5178 0.0532 0.3684 0.123 Uiso 0.4 1 calc R U P A -1
C53 C 0.5013(14) 0.1511(12) 0.2794(12) 0.139(11) Uani 0.5 1 d D U P A -1
H53A H 0.4733 0.1707 0.2945 0.167 Uiso 0.4 1 calc R U P A -1
H53B H 0.5259 0.2063 0.2897 0.167 Uiso 0.4 1 calc R U P A -1
C54 C 0.4781(15) 0.1240(13) 0.1966(14) 0.19(2) Uani 0.5 1 d D U P A -1
H54A H 0.4924 0.1643 0.1667 0.224 Uiso 0.4 1 calc R U P A -1
H54B H 0.4388 0.1336 0.1703 0.224 Uiso 0.4 1 calc R U P A -1
C55 C 0.4900(9) 0.0237(12) 0.1919(11) 0.100(6) Uani 0.5 1 d D U P A -1
H55A H 0.4565 -0.0143 0.1637 0.120 Uiso 0.4 1 calc R U P A -1
H55B H 0.5104 0.0164 0.1606 0.120 Uiso 0.4 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O2 2.059(4) . ?
Pd1 C3 2.068(5) . ?
Pd1 P1 2.2209(13) . ?
Pd1 P2 2.3262(13) . ?
P1 C21 1.834(5) . ?
P1 C11 1.838(5) . ?
P1 C9 1.845(5) . ?
P2 C10 1.822(5) . ?
P2 C31 1.832(5) . ?
P2 C41 1.844(5) . ?
C1 O1 1.239(6) . ?
C1 O2 1.281(6) . ?
C1 C2 1.493(8) . ?
C2 C3 1.479(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 C10 1.527(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(6) . ?
C11 C16 1.532(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.528(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C22 1.526(7) . ?
C21 C26 1.529(7) . ?
C21 H21 1.0000 . ?
C22 C23 1.519(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.516(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.525(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.521(7) . ?
C31 C32 1.531(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.524(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.530(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.529(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C42 1.528(6) . ?
C41 C46 1.528(7) . ?
C41 H41 1.0000 . ?
C42 C43 1.518(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.508(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.517(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.526(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C55 1.378(14) . ?
C51 C52 1.396(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.422(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.385(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.438(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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
O2 Pd1 C3 83.08(19) . . ?
O2 Pd1 P1 174.65(12) . . ?
C3 Pd1 P1 95.25(16) . . ?
O2 Pd1 P2 95.38(11) . . ?
C3 Pd1 P2 178.44(17) . . ?
P1 Pd1 P2 86.26(5) . . ?
C21 P1 C11 104.9(2) . . ?
C21 P1 C9 102.5(2) . . ?
C11 P1 C9 105.5(2) . . ?
C21 P1 Pd1 121.74(17) . . ?
C11 P1 Pd1 111.64(16) . . ?
C9 P1 Pd1 109.19(16) . . ?
C10 P2 C31 104.6(2) . . ?
C10 P2 C41 107.0(2) . . ?
C31 P2 C41 108.7(2) . . ?
C10 P2 Pd1 106.08(16) . . ?
C31 P2 Pd1 113.08(17) . . ?
C41 P2 Pd1 116.51(16) . . ?
O1 C1 O2 122.1(6) . . ?
O1 C1 C2 120.9(5) . . ?
O2 C1 C2 117.0(5) . . ?
C1 O2 Pd1 115.1(4) . . ?
C3 C2 C1 115.9(5) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 Pd1 108.1(4) . . ?
C2 C3 H3A 110.1 . . ?
Pd1 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
Pd1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C10 C9 P1 111.8(3) . . ?
C10 C9 H9A 109.2 . . ?
P1 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
P1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 P2 109.5(3) . . ?
C9 C10 H10A 109.8 . . ?
P2 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
P2 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C16 110.3(4) . . ?
C12 C11 P1 111.3(3) . . ?
C16 C11 P1 115.5(3) . . ?
C12 C11 H11 106.4 . . ?
C16 C11 H11 106.4 . . ?
P1 C11 H11 106.4 . . ?
C11 C12 C13 111.1(4) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.6(5) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.8(5) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.7(5) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 110.3(4) . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C22 C21 C26 110.4(4) . . ?
C22 C21 P1 114.8(4) . . ?
C26 C21 P1 112.0(3) . . ?
C22 C21 H21 106.3 . . ?
C26 C21 H21 106.3 . . ?
P1 C21 H21 106.3 . . ?
C23 C22 C21 110.7(5) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.1(5) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.3(5) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.4(5) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 111.5(4) . . ?
C25 C26 H26A 109.3 . . ?
C21 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C21 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C36 C31 C32 109.9(4) . . ?
C36 C31 P2 116.8(4) . . ?
C32 C31 P2 111.0(3) . . ?
C36 C31 H31 106.1 . . ?
C32 C31 H31 106.1 . . ?
P2 C31 H31 106.1 . . ?
C33 C32 C31 111.3(4) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 111.6(5) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.9(5) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.5(5) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 111.0(5) . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C42 C41 C46 109.3(4) . . ?
C42 C41 P2 109.3(3) . . ?
C46 C41 P2 116.2(3) . . ?
C42 C41 H41 107.2 . . ?
C46 C41 H41 107.2 . . ?
P2 C41 H41 107.2 . . ?
C43 C42 C41 111.8(4) . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 111.7(5) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 111.2(5) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 111.0(5) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C41 110.9(4) . . ?
C45 C46 H46A 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
C55 C51 C52 109.7(12) . . ?
C55 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
C55 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 107.7(12) . . ?
C51 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C54 C53 C52 107.2(12) . . ?
C54 C53 H53A 110.3 . . ?
C52 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C52 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 C55 108.7(12) . . ?
C53 C54 H54A 109.9 . . ?
C55 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
C55 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C51 C55 C54 106.6(12) . . ?
C51 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
C51 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 O2 Pd1 -171.5(5) . . . . ?
C2 C1 O2 Pd1 8.9(7) . . . . ?
O1 C1 C2 C3 170.2(6) . . . . ?
O2 C1 C2 C3 -10.2(8) . . . . ?
C1 C2 C3 Pd1 6.0(7) . . . . ?
C21 P1 C9 C10 -101.5(4) . . . . ?
C11 P1 C9 C10 148.9(3) . . . . ?
Pd1 P1 C9 C10 28.8(4) . . . . ?
P1 C9 C10 P2 -44.9(4) . . . . ?
C31 P2 C10 C9 -79.2(4) . . . . ?
C41 P2 C10 C9 165.6(3) . . . . ?
Pd1 P2 C10 C9 40.6(3) . . . . ?
C21 P1 C11 C12 -177.4(3) . . . . ?
C9 P1 C11 C12 -69.6(4) . . . . ?
Pd1 P1 C11 C12 48.9(4) . . . . ?
C21 P1 C11 C16 -50.5(4) . . . . ?
C9 P1 C11 C16 57.3(4) . . . . ?
Pd1 P1 C11 C16 175.7(3) . . . . ?
C16 C11 C12 C13 56.5(6) . . . . ?
P1 C11 C12 C13 -173.9(4) . . . . ?
C11 C12 C13 C14 -55.2(6) . . . . ?
C12 C13 C14 C15 54.3(7) . . . . ?
C13 C14 C15 C16 -55.8(6) . . . . ?
C14 C15 C16 C11 57.5(6) . . . . ?
C12 C11 C16 C15 -57.5(6) . . . . ?
P1 C11 C16 C15 175.2(4) . . . . ?
C11 P1 C21 C22 -55.2(4) . . . . ?
C9 P1 C21 C22 -165.1(4) . . . . ?
Pd1 P1 C21 C22 72.7(4) . . . . ?
C11 P1 C21 C26 177.9(4) . . . . ?
C9 P1 C21 C26 68.0(4) . . . . ?
Pd1 P1 C21 C26 -54.2(4) . . . . ?
C26 C21 C22 C23 -56.9(6) . . . . ?
P1 C21 C22 C23 175.4(4) . . . . ?
C21 C22 C23 C24 57.4(7) . . . . ?
C22 C23 C24 C25 -56.2(7) . . . . ?
C23 C24 C25 C26 54.7(7) . . . . ?
C24 C25 C26 C21 -54.7(7) . . . . ?
C22 C21 C26 C25 55.6(6) . . . . ?
P1 C21 C26 C25 -175.1(4) . . . . ?
C10 P2 C31 C36 -65.1(4) . . . . ?
C41 P2 C31 C36 48.9(4) . . . . ?
Pd1 P2 C31 C36 179.9(3) . . . . ?
C10 P2 C31 C32 167.8(4) . . . . ?
C41 P2 C31 C32 -78.2(4) . . . . ?
Pd1 P2 C31 C32 52.9(4) . . . . ?
C36 C31 C32 C33 56.9(6) . . . . ?
P2 C31 C32 C33 -172.4(4) . . . . ?
C31 C32 C33 C34 -56.2(7) . . . . ?
C32 C33 C34 C35 54.6(8) . . . . ?
C33 C34 C35 C36 -54.8(8) . . . . ?
C32 C31 C36 C35 -56.9(6) . . . . ?
P2 C31 C36 C35 175.5(4) . . . . ?
C34 C35 C36 C31 56.4(7) . . . . ?
C10 P2 C41 C42 -95.7(4) . . . . ?
C31 P2 C41 C42 151.9(3) . . . . ?
Pd1 P2 C41 C42 22.8(4) . . . . ?
C10 P2 C41 C46 28.6(5) . . . . ?
C31 P2 C41 C46 -83.8(4) . . . . ?
Pd1 P2 C41 C46 147.0(3) . . . . ?
C46 C41 C42 C43 56.2(6) . . . . ?
P2 C41 C42 C43 -175.6(4) . . . . ?
C41 C42 C43 C44 -55.5(6) . . . . ?
C42 C43 C44 C45 54.5(7) . . . . ?
C43 C44 C45 C46 -55.6(7) . . . . ?
C44 C45 C46 C41 57.6(7) . . . . ?
C42 C41 C46 C45 -57.2(6) . . . . ?
P2 C41 C46 C45 178.5(4) . . . . ?
C55 C51 C52 C53 5(3) . . . . ?
C51 C52 C53 C54 -5(3) . . . . ?
C52 C53 C54 C55 3(4) . . . . ?
C52 C51 C55 C54 -3(3) . . . . ?
C53 C54 C55 C51 0(4) . . . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.104

_shelxl_version_number           2014-3


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

data_cst17
_database_code_depnum_ccdc_archive 'CCDC 1050646'
_audit_update_record             
;
2015-02-20 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'additional structure'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H56 F2 O4 P2 Pd'
_chemical_formula_weight         795.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.3557(15)
_cell_length_b                   17.2752(14)
_cell_length_c                   27.490(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.717(2)
_cell_angle_gamma                90
_cell_volume                     7893.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3138
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.96

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44695
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.410
_diffrn_reflns_theta_max         20.905
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.584
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.584
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.584
_reflns_number_total             8348
_reflns_number_gt                5631
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0543P)²+94.8364P] 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         8348
_refine_ls_number_parameters     973
_refine_ls_number_restraints     1460
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2158
_refine_ls_wR_factor_gt          0.1907
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_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_1 Pd 0.70748(6) 0.21046(6) 0.94793(4) 0.0369(3) Uani 1 1 d . U . . .
P1_1 P 0.6807(2) 0.3087(2) 0.99350(13) 0.0380(9) Uani 1 1 d . U . . .
P2_1 P 0.6036(2) 0.2503(2) 0.88510(13) 0.0399(9) Uani 1 1 d . U . . .
C9_1 C 0.6108(8) 0.3731(8) 0.9512(5) 0.051(3) Uani 1 1 d . U . . .
H9A_1 H 0.5798 0.4019 0.9704 0.061 Uiso 1 1 calc R U . . .
H9B_1 H 0.6408 0.4111 0.9368 0.061 Uiso 1 1 calc R U . . .
C10_1 C 0.5527(8) 0.3281(8) 0.9080(5) 0.051(3) Uani 1 1 d . U . . .
H10A_1 H 0.5283 0.3640 0.8797 0.061 Uiso 1 1 calc R U . . .
H10B_1 H 0.5089 0.3062 0.9202 0.061 Uiso 1 1 calc R U . . .
C11_1 C 0.7699(8) 0.3654(8) 1.0237(5) 0.048(3) Uani 1 1 d . U . . .
H11_1 H 0.8046 0.3335 1.0519 0.057 Uiso 1 1 calc R U . . .
C12_1 C 0.8192(9) 0.3844(10) 0.9874(6) 0.071(5) Uani 1 1 d . U . . .
H12A_1 H 0.7851 0.4140 0.9583 0.085 Uiso 1 1 calc R U . . .
H12B_1 H 0.8347 0.3355 0.9741 0.085 Uiso 1 1 calc R U . . .
C13_1 C 0.8950(10) 0.4311(11) 1.0120(7) 0.086(5) Uani 1 1 d . U . . .
H13A_1 H 0.9322 0.3998 1.0388 0.103 Uiso 1 1 calc R U . . .
H13B_1 H 0.9226 0.4440 0.9862 0.103 Uiso 1 1 calc R U . . .
C14_1 C 0.8737(11) 0.5048(11) 1.0349(7) 0.085(5) Uani 1 1 d . U . . .
H14A_1 H 0.9237 0.5331 1.0522 0.102 Uiso 1 1 calc R U . . .
H14B_1 H 0.8411 0.5383 1.0074 0.102 Uiso 1 1 calc R U . . .
C15_1 C 0.8276(10) 0.4890(10) 1.0722(6) 0.076(5) Uani 1 1 d . U . . .
H15A_1 H 0.8126 0.5386 1.0851 0.092 Uiso 1 1 calc R U . . .
H15B_1 H 0.8618 0.4596 1.1014 0.092 Uiso 1 1 calc R U . . .
C16_1 C 0.7518(9) 0.4426(9) 1.0471(6) 0.064(4) Uani 1 1 d . U . . .
H16A_1 H 0.7157 0.4744 1.0201 0.076 Uiso 1 1 calc R U . . .
H16B_1 H 0.7233 0.4312 1.0727 0.076 Uiso 1 1 calc R U . . .
C21_1 C 0.6387(8) 0.2830(9) 1.0444(5) 0.050(3) Uani 1 1 d . U . . .
H21_1 H 0.6330 0.3324 1.0620 0.060 Uiso 1 1 calc R U . . .
C22_1 C 0.5566(9) 0.2476(10) 1.0274(6) 0.067(4) Uani 1 1 d . U . . .
H22A_1 H 0.5591 0.1985 1.0093 0.080 Uiso 1 1 calc R U . . .
H22B_1 H 0.5196 0.2831 1.0034 0.080 Uiso 1 1 calc R U . . .
C23_1 C 0.5242(10) 0.2317(10) 1.0725(6) 0.077(5) Uani 1 1 d . U . . .
H23A_1 H 0.4709 0.2064 1.0603 0.092 Uiso 1 1 calc R U . . .
H23B_1 H 0.5172 0.2814 1.0887 0.092 Uiso 1 1 calc R U . . .
C24_1 C 0.5814(10) 0.1797(11) 1.1116(7) 0.083(5) Uani 1 1 d . U . . .
H24A_1 H 0.5604 0.1719 1.1412 0.100 Uiso 1 1 calc R U . . .
H24B_1 H 0.5855 0.1284 1.0964 0.100 Uiso 1 1 calc R U . . .
C25_1 C 0.6624(11) 0.2167(12) 1.1286(7) 0.094(6) Uani 1 1 d . U . . .
H25A_1 H 0.7002 0.1820 1.1528 0.113 Uiso 1 1 calc R U . . .
H25B_1 H 0.6588 0.2658 1.1464 0.113 Uiso 1 1 calc R U . . .
C26_1 C 0.6948(9) 0.2331(10) 1.0832(5) 0.066(4) Uani 1 1 d . U . . .
H26A_1 H 0.7477 0.2591 1.0954 0.079 Uiso 1 1 calc R U . . .
H26B_1 H 0.7028 0.1835 1.0673 0.079 Uiso 1 1 calc R U . . .
C31_1 C 0.6397(7) 0.2879(9) 0.8340(5) 0.046(3) Uani 1 1 d . U . . .
H31_1 H 0.6518 0.2410 0.8162 0.055 Uiso 1 1 calc R U . . .
C32_1 C 0.7174(8) 0.3314(10) 0.8506(5) 0.061(4) Uani 1 1 d . U . . .
H32A_1 H 0.7581 0.2995 0.8750 0.073 Uiso 1 1 calc R U . . .
H32B_1 H 0.7095 0.3795 0.8681 0.073 Uiso 1 1 calc R U . . .
C33_1 C 0.7489(9) 0.3522(10) 0.8049(5) 0.063(4) Uani 1 1 d . U . . .
H33A_1 H 0.7988 0.3830 0.8168 0.076 Uiso 1 1 calc R U . . .
H33B_1 H 0.7616 0.3042 0.7891 0.076 Uiso 1 1 calc R U . . .
C34_1 C 0.6862(9) 0.3980(10) 0.7662(6) 0.069(4) Uani 1 1 d . U . . .
H34A_1 H 0.6774 0.4479 0.7814 0.083 Uiso 1 1 calc R U . . .
H34B_1 H 0.7065 0.4094 0.7368 0.083 Uiso 1 1 calc R U . . .
C35_1 C 0.6085(9) 0.3564(10) 0.7482(6) 0.067(4) Uani 1 1 d . U . . .
H35A_1 H 0.6155 0.3097 0.7291 0.080 Uiso 1 1 calc R U . . .
H35B_1 H 0.5684 0.3903 0.7250 0.080 Uiso 1 1 calc R U . . .
C36_1 C 0.5773(9) 0.3323(9) 0.7936(5) 0.061(4) Uani 1 1 d . U . . .
H36A_1 H 0.5616 0.3793 0.8090 0.073 Uiso 1 1 calc R U . . .
H36B_1 H 0.5287 0.2997 0.7809 0.073 Uiso 1 1 calc R U . . .
C41_1 C 0.5261(8) 0.1783(8) 0.8580(5) 0.045(3) Uani 1 1 d . U . . .
H41_1 H 0.4760 0.2073 0.8404 0.054 Uiso 1 1 calc R U . . .
C42_1 C 0.5075(9) 0.1309(9) 0.9007(5) 0.062(4) Uani 1 1 d . U . . .
H42A_1 H 0.4888 0.1659 0.9234 0.075 Uiso 1 1 calc R U . . .
H42B_1 H 0.5571 0.1048 0.9211 0.075 Uiso 1 1 calc R U . . .
C43_1 C 0.4421(12) 0.0697(11) 0.8782(7) 0.092(6) Uani 1 1 d . U . . .
H43A_1 H 0.4351 0.0365 0.9061 0.111 Uiso 1 1 calc R U . . .
H43B_1 H 0.3903 0.0963 0.8627 0.111 Uiso 1 1 calc R U . . .
C44_1 C 0.4614(12) 0.0212(10) 0.8404(6) 0.084(5) Uani 1 1 d . U . . .
H44A_1 H 0.4164 -0.0151 0.8262 0.100 Uiso 1 1 calc R U . . .
H44B_1 H 0.5099 -0.0098 0.8567 0.100 Uiso 1 1 calc R U . . .
C45_1 C 0.4764(9) 0.0675(9) 0.7982(6) 0.063(4) Uani 1 1 d . U . . .
H45A_1 H 0.4267 0.0954 0.7799 0.076 Uiso 1 1 calc R U . . .
H45B_1 H 0.4914 0.0326 0.7739 0.076 Uiso 1 1 calc R U . . .
C46_1 C 0.5444(9) 0.1258(9) 0.8195(6) 0.061(4) Uani 1 1 d . U . . .
H46A_1 H 0.5950 0.0974 0.8354 0.073 Uiso 1 1 calc R U . . .
H46B_1 H 0.5527 0.1572 0.7914 0.073 Uiso 1 1 calc R U . . .
C50_1 C 0.8674(7) 0.1440(8) 0.9987(5) 0.042(3) Uani 1 1 d D U . . .
O50_1 O 0.8085(5) 0.1808(5) 1.0035(3) 0.047(2) Uani 1 1 d D U . . .
O51_1 O 0.9325(5) 0.1418(6) 1.0342(3) 0.062(3) Uani 1 1 d D U . . .
C51_1 C 0.8676(7) 0.1013(7) 0.9518(4) 0.040(3) Uani 1 1 d D U . . .
C52_1 C 0.8001(7) 0.0992(7) 0.9070(4) 0.036(3) Uani 1 1 d D U . . .
O52_1 O 0.7277(5) 0.1274(5) 0.9020(3) 0.049(2) Uani 1 1 d D U . . .
C53_1 C 0.8122(8) 0.0596(8) 0.8661(5) 0.049(4) Uani 1 1 d D U . . .
F53_1 F 0.7488(5) 0.0568(6) 0.8226(3) 0.082(3) Uani 1 1 d D U . . .
C54_1 C 0.8818(8) 0.0235(9) 0.8635(5) 0.061(4) Uani 1 1 d D U . . .
H54_1 H 0.8854 -0.0015 0.8335 0.073 Uiso 1 1 calc R U . . .
C55_1 C 0.9469(9) 0.0257(9) 0.9076(5) 0.065(4) Uani 1 1 d D U . . .
H55_1 H 0.9961 0.0009 0.9086 0.078 Uiso 1 1 calc R U . . .
C56_1 C 0.9384(7) 0.0642(8) 0.9492(5) 0.048(3) Uani 1 1 d D U . . .
H56_1 H 0.9836 0.0660 0.9785 0.058 Uiso 1 1 calc R U . . .
C61_1 C 0.9148(9) 0.2136(10) 1.1443(5) 0.082(4) Uani 1 1 d D U . . .
C62_1 C 0.8998(11) 0.2652(10) 1.1794(6) 0.095(5) Uani 1 1 d D U . . .
C63_1 C 0.8691(12) 0.2418(12) 1.2180(7) 0.116(6) Uani 1 1 d D U . . .
H63_1 H 0.8532 0.2779 1.2393 0.139 Uiso 1 1 calc R U . . .
C64_1 C 0.8628(12) 0.1624(13) 1.2240(7) 0.119(6) Uani 1 1 d D U . . .
H64_1 H 0.8475 0.1438 1.2524 0.143 Uiso 1 1 calc R U . . .
C65_1 C 0.8780(14) 0.1102(12) 1.1905(8) 0.136(8) Uani 1 1 d D U . . .
H65_1 H 0.8712 0.0565 1.1957 0.164 Uiso 1 1 calc R U . . .
C66_1 C 0.9034(11) 0.1339(11) 1.1489(7) 0.104(5) Uani 1 1 d D U . . .
H66_1 H 0.9123 0.0978 1.1250 0.124 Uiso 1 1 calc R U . . .
O61_1 O 0.9373(6) 0.2463(7) 1.1058(4) 0.078(3) Uani 1 1 d D U . . .
H61_1 H 0.9452 0.2115 1.0864 0.117 Uiso 1 1 calc R U . . .
F62_1 F 0.9102(10) 0.3394(9) 1.1752(5) 0.149(5) Uani 1 1 d D U . . .
Pd1_2 Pd 0.74158(7) -0.29017(8) 0.94973(4) 0.0583(4) Uani 1 1 d . U . . .
P1_2 P 0.8147(2) -0.1897(2) 0.98789(13) 0.0442(10) Uani 1 1 d . U . . .
P2_2 P 0.7855(2) -0.2649(2) 0.88330(13) 0.0452(10) Uani 1 1 d . U . . .
C9_2 C 0.8588(7) -0.1408(8) 0.9431(4) 0.040(3) Uani 1 1 d . U . . .
H9A_2 H 0.8241 -0.0968 0.9272 0.048 Uiso 1 1 calc R U . . .
H9B_2 H 0.9123 -0.1199 0.9617 0.048 Uiso 1 1 calc R U . . .
C10_2 C 0.8678(8) -0.1953(8) 0.9023(5) 0.044(3) Uani 1 1 d . U . . .
H10A_2 H 0.9193 -0.2237 0.9148 0.053 Uiso 1 1 calc R U . . .
H10B_2 H 0.8700 -0.1648 0.8722 0.053 Uiso 1 1 calc R U . . .
C11_2 C 0.8994(8) -0.2140(9) 1.0432(4) 0.044(3) Uani 1 1 d . U . . .
H11_2 H 0.9290 -0.1648 1.0554 0.053 Uiso 1 1 calc R U . . .
C12_2 C 0.9596(8) -0.2703(9) 1.0299(5) 0.051(4) Uani 1 1 d . U . . .
H12A_2 H 0.9320 -0.3194 1.0167 0.061 Uiso 1 1 calc R U . . .
H12B_2 H 0.9802 -0.2472 1.0031 0.061 Uiso 1 1 calc R U . . .
C13_2 C 1.0297(8) -0.2863(10) 1.0774(5) 0.061(4) Uani 1 1 d . U . . .
H13A_2 H 1.0667 -0.3240 1.0687 0.074 Uiso 1 1 calc R U . . .
H13B_2 H 1.0600 -0.2377 1.0882 0.074 Uiso 1 1 calc R U . . .
C14_2 C 1.0035(9) -0.3175(10) 1.1207(5) 0.064(4) Uani 1 1 d . U . . .
H14A_2 H 1.0509 -0.3241 1.1508 0.077 Uiso 1 1 calc R U . . .
H14B_2 H 0.9779 -0.3687 1.1116 0.077 Uiso 1 1 calc R U . . .
C15_2 C 0.9438(10) -0.2618(11) 1.1335(6) 0.081(5) Uani 1 1 d . U . . .
H15A_2 H 0.9712 -0.2124 1.1460 0.097 Uiso 1 1 calc R U . . .
H15B_2 H 0.9241 -0.2842 1.1608 0.097 Uiso 1 1 calc R U . . .
C16_2 C 0.8718(9) -0.2460(11) 1.0865(5) 0.071(5) Uani 1 1 d . U . . .
H16A_2 H 0.8417 -0.2947 1.0756 0.086 Uiso 1 1 calc R U . . .
H16B_2 H 0.8349 -0.2085 1.0955 0.086 Uiso 1 1 calc R U . . .
C21_2 C 0.7533(8) -0.1232(9) 1.0109(5) 0.047(3) Uani 1 1 d . U . . .
H21_2 H 0.7332 -0.1515 1.0365 0.057 Uiso 1 1 calc R U . . .
C22_2 C 0.6799(8) -0.0966(9) 0.9691(5) 0.054(4) Uani 1 1 d . U . . .
H22A_2 H 0.6509 -0.1423 0.9510 0.065 Uiso 1 1 calc R U . . .
H22B_2 H 0.6974 -0.0647 0.9442 0.065 Uiso 1 1 calc R U . . .
C23_2 C 0.6232(9) -0.0492(9) 0.9909(6) 0.062(4) Uani 1 1 d . U . . .
H23A_2 H 0.5753 -0.0336 0.9632 0.074 Uiso 1 1 calc R U . . .
H23B_2 H 0.6049 -0.0812 1.0154 0.074 Uiso 1 1 calc R U . . .
C24_2 C 0.6656(9) 0.0218(10) 1.0173(6) 0.068(4) Uani 1 1 d . U . . .
H24A_2 H 0.6291 0.0506 1.0326 0.081 Uiso 1 1 calc R U . . .
H24B_2 H 0.6790 0.0560 0.9920 0.081 Uiso 1 1 calc R U . . .
C25_2 C 0.7423(9) 0.0017(10) 1.0586(6) 0.069(4) Uani 1 1 d . U . . .
H25A_2 H 0.7285 -0.0256 1.0866 0.083 Uiso 1 1 calc R U . . .
H25B_2 H 0.7712 0.0499 1.0724 0.083 Uiso 1 1 calc R U . . .
C26_2 C 0.7974(9) -0.0503(9) 1.0372(6) 0.064(4) Uani 1 1 d . U . . .
H26A_2 H 0.8171 -0.0203 1.0125 0.077 Uiso 1 1 calc R U . . .
H26B_2 H 0.8447 -0.0662 1.0652 0.077 Uiso 1 1 calc R U . . .
C31_2 C 0.8206(9) -0.3530(9) 0.8587(5) 0.059(3) Uani 1 1 d . U . . .
H31_2 H 0.7722 -0.3871 0.8472 0.070 Uiso 1 1 calc R U . . .
C32_2 C 0.8805(11) -0.3977(9) 0.9021(6) 0.073(5) Uani 1 1 d . U . . .
H32A_2 H 0.9306 -0.3672 0.9149 0.088 Uiso 1 1 calc R U . . .
H32B_2 H 0.8568 -0.4052 0.9306 0.088 Uiso 1 1 calc R U . . .
C33_2 C 0.9003(12) -0.4772(9) 0.8831(6) 0.083(5) Uani 1 1 d . U . . .
H33A_2 H 0.9422 -0.5032 0.9103 0.100 Uiso 1 1 calc R U . . .
H33B_2 H 0.8516 -0.5101 0.8745 0.100 Uiso 1 1 calc R U . . .
C34_2 C 0.9294(12) -0.4676(10) 0.8372(6) 0.087(5) Uani 1 1 d . U . . .
H34A_2 H 0.9817 -0.4402 0.8470 0.104 Uiso 1 1 calc R U . . .
H34B_2 H 0.9382 -0.5194 0.8243 0.104 Uiso 1 1 calc R U . . .
C35_2 C 0.8718(12) -0.4237(10) 0.7958(6) 0.087(5) Uani 1 1 d . U . . .
H35A_2 H 0.8217 -0.4540 0.7831 0.105 Uiso 1 1 calc R U . . .
H35B_2 H 0.8954 -0.4167 0.7673 0.105 Uiso 1 1 calc R U . . .
C36_2 C 0.8515(10) -0.3440(9) 0.8135(6) 0.068(4) Uani 1 1 d . U . . .
H36A_2 H 0.9003 -0.3111 0.8225 0.081 Uiso 1 1 calc R U . . .
H36B_2 H 0.8103 -0.3183 0.7857 0.081 Uiso 1 1 calc R U . . .
C41_2 C 0.7096(8) -0.2210(8) 0.8290(5) 0.050(3) Uani 1 1 d . U . . .
H41_2 H 0.7340 -0.2205 0.8001 0.060 Uiso 1 1 calc R U . . .
C42_2 C 0.6890(9) -0.1390(9) 0.8366(5) 0.057(4) Uani 1 1 d . U . . .
H42A_2 H 0.7384 -0.1071 0.8441 0.069 Uiso 1 1 calc R U . . .
H42B_2 H 0.6675 -0.1359 0.8662 0.069 Uiso 1 1 calc R U . . .
C43_2 C 0.6274(9) -0.1065(10) 0.7903(6) 0.066(4) Uani 1 1 d . U . . .
H43A_2 H 0.6125 -0.0535 0.7981 0.079 Uiso 1 1 calc R U . . .
H43B_2 H 0.6518 -0.1028 0.7620 0.079 Uiso 1 1 calc R U . . .
C44_2 C 0.5521(10) -0.1556(11) 0.7738(6) 0.084(5) Uani 1 1 d . U . . .
H44A_2 H 0.5232 -0.1533 0.8000 0.101 Uiso 1 1 calc R U . . .
H44B_2 H 0.5161 -0.1346 0.7418 0.101 Uiso 1 1 calc R U . . .
C45_2 C 0.5719(11) -0.2370(11) 0.7659(6) 0.091(6) Uani 1 1 d . U . . .
H45A_2 H 0.5928 -0.2396 0.7360 0.109 Uiso 1 1 calc R U . . .
H45B_2 H 0.5219 -0.2681 0.7582 0.109 Uiso 1 1 calc R U . . .
C46_2 C 0.6343(10) -0.2733(10) 0.8119(6) 0.088(5) Uani 1 1 d . U . . .
H46A_2 H 0.6500 -0.3251 0.8025 0.105 Uiso 1 1 calc R U . . .
H46B_2 H 0.6104 -0.2798 0.8402 0.105 Uiso 1 1 calc R U . . .
C50_2a C 0.6360(15) -0.3626(15) 1.0015(8) 0.059(5) Uani 0.641(6) 1 d D U P A 1
O50_2a O 0.6956(9) -0.3235(9) 1.0044(5) 0.051(4) Uani 0.641(6) 1 d D U P A 1
O51_2a O 0.6058(10) -0.3688(11) 1.0376(6) 0.080(5) Uani 0.641(6) 1 d D U P A 1
C51_2a C 0.5927(12) -0.4043(15) 0.9549(7) 0.059(5) Uani 0.641(6) 1 d D U P A 1
C52_2a C 0.6220(11) -0.4133(14) 0.9117(7) 0.059(5) Uani 0.641(6) 1 d D U P A 1
O52_2a O 0.6906(8) -0.3894(10) 0.9076(6) 0.060(4) Uani 0.641(6) 1 d D U P A 1
C53_2a C 0.5700(12) -0.4499(16) 0.8705(8) 0.075(6) Uani 0.641(6) 1 d D U P A 1
F53_2a F 0.5991(11) -0.4593(11) 0.8288(6) 0.087(5) Uani 0.641(6) 1 d D U P A 1
C54_2a C 0.4928(13) -0.4768(17) 0.8659(9) 0.089(7) Uani 0.641(6) 1 d D U P A 1
H54_2a H 0.4592 -0.4972 0.8349 0.106 Uiso 0.641(6) 1 calc R U P A 1
C55_2a C 0.4669(13) -0.4719(15) 0.9106(8) 0.078(6) Uani 0.641(6) 1 d D U P A 1
H55_2a H 0.4160 -0.4915 0.9112 0.094 Uiso 0.641(6) 1 calc R U P A 1
C56_2a C 0.5182(11) -0.4378(13) 0.9527(8) 0.068(6) Uani 0.641(6) 1 d D U P A 1
H56_2a H 0.5018 -0.4369 0.9828 0.081 Uiso 0.641(6) 1 calc R U P A 1
C61_2a C 0.7126(10) -0.2980(13) 1.1491(6) 0.109(7) Uani 0.641(6) 1 d DG U P A 1
C62_2a C 0.7534(12) -0.2465(11) 1.1865(8) 0.121(8) Uani 0.641(6) 1 d DG U P A 1
C63_2a C 0.8122(11) -0.2736(14) 1.2289(6) 0.128(9) Uani 0.641(6) 1 d DG U P A 1
H63_2a H 0.8401 -0.2384 1.2545 0.154 Uiso 0.641(6) 1 calc R U P A 1
C64_2a C 0.8302(10) -0.3521(15) 1.2338(6) 0.124(8) Uani 0.641(6) 1 d DG U P A 1
H64_2a H 0.8704 -0.3706 1.2628 0.149 Uiso 0.641(6) 1 calc R U P A 1
C65_2a C 0.7894(13) -0.4036(11) 1.1964(9) 0.136(9) Uani 0.641(6) 1 d DG U P A 1
H65_2a H 0.8017 -0.4573 1.1998 0.163 Uiso 0.641(6) 1 calc R U P A 1
C66_2a C 0.7306(12) -0.3765(12) 1.1541(7) 0.123(8) Uani 0.641(6) 1 d DG U P A 1
H66_2a H 0.7027 -0.4117 1.1285 0.148 Uiso 0.641(6) 1 calc R U P A 1
O61_2a O 0.6603(13) -0.2624(15) 1.1073(7) 0.109(8) Uani 0.641(6) 1 d D U P A 1
H61_2a H 0.6371 -0.2962 1.0862 0.164 Uiso 0.641(6) 1 calc R U P A 1
F62_2a F 0.7380(15) -0.1724(13) 1.1835(9) 0.194(11) Uani 0.641(6) 1 d D U P A 1
C50B_2b C 0.622(2) -0.402(2) 0.9494(11) 0.062(6) Uani 0.359(6) 1 d D U P A 2
O50B_2b O 0.6631(16) -0.3668(16) 0.9278(9) 0.061(6) Uani 0.359(6) 1 d D U P A 2
O51B_2b O 0.5692(19) -0.4488(19) 0.9252(11) 0.093(9) Uani 0.359(6) 1 d D U P A
2
C51B_2b C 0.622(3) -0.390(2) 1.0025(10) 0.060(6) Uani 0.359(6) 1 d D U P A 2
C52B_2b C 0.666(3) -0.3289(18) 1.0338(10) 0.071(7) Uani 0.359(6) 1 d D U P A 2
O52B_2b O 0.6956(18) -0.2693(15) 1.0167(10) 0.072(6) Uani 0.359(6) 1 d D U P A
2
C53B_2b C 0.666(3) -0.330(2) 1.0840(10) 0.092(8) Uani 0.359(6) 1 d D U P A 2
F53B_2b F 0.704(3) -0.270(2) 1.1145(13) 0.130(12) Uani 0.359(6) 1 d D U P A 2
C54B_2b C 0.638(3) -0.390(2) 1.1082(12) 0.100(9) Uani 0.359(6) 1 d D U P A 2
H54B_2b H 0.6491 -0.3914 1.1441 0.120 Uiso 0.359(6) 1 calc R U P A 2
C55B_2b C 0.592(3) -0.447(2) 1.0763(12) 0.092(10) Uani 0.359(6) 1 d D U P A 2
H55B_2b H 0.5632 -0.4847 1.0896 0.110 Uiso 0.359(6) 1 calc R U P A 2
C56B_2b C 0.589(2) -0.448(2) 1.0260(12) 0.074(8) Uani 0.359(6) 1 d D U P A 2
H56B_2b H 0.5633 -0.4909 1.0060 0.089 Uiso 0.359(6) 1 calc R U P A 2
C61B_2b C 0.489(2) -0.446(3) 0.7949(12) 0.139(19) Uiso 0.359(6) 1 d DG U P A 2
C62B_2b C 0.492(2) -0.438(3) 0.7452(13) 0.17(2) Uiso 0.359(6) 1 d DG U P A 2
C63B_2b C 0.423(3) -0.416(2) 0.7071(12) 0.116(19) Uiso 0.359(6) 1 d DG U P A 2
H63B_2b H 0.4255 -0.4106 0.6732 0.140 Uiso 0.359(6) 1 calc R U P A 2
C64B_2b C 0.352(2) -0.404(3) 0.7187(17) 0.16(2) Uiso 0.359(6) 1 d DG U P A 2
H64B_2b H 0.3046 -0.3891 0.6927 0.188 Uiso 0.359(6) 1 calc R U P A 2
C65B_2b C 0.348(2) -0.412(3) 0.768(2) 0.18(2) Uiso 0.359(6) 1 d DG U P A 2
H65B_2b H 0.2993 -0.4032 0.7763 0.221 Uiso 0.359(6) 1 calc R U P A 2
C66B_2b C 0.417(3) -0.433(3) 0.8065(14) 0.146(17) Uiso 0.359(6) 1 d DG U P A 2
H66B_2b H 0.4148 -0.4388 0.8404 0.175 Uiso 0.359(6) 1 calc R U P A 2
O61B_2b O 0.563(3) -0.463(4) 0.8272(16) 0.144(19) Uiso 0.359(6) 1 d D U P A 2
H61B_2b H 0.5599 -0.4668 0.8570 0.216 Uiso 0.359(6) 1 calc R U P A 2
F62B_2b F 0.561(3) -0.441(4) 0.735(2) 0.30(3) Uiso 0.359(6) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1_1 O52_1 2.007(8) . ?
Pd1_1 O50_1 2.032(8) . ?
Pd1_1 P2_1 2.217(4) . ?
Pd1_1 P1_1 2.236(4) . ?
P1_1 C9_1 1.803(13) . ?
P1_1 C21_1 1.810(13) . ?
P1_1 C11_1 1.818(13) . ?
P2_1 C31_1 1.816(13) . ?
P2_1 C10_1 1.818(14) . ?
P2_1 C41_1 1.826(13) . ?
C9_1 C10_1 1.529(18) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C11_1 C12_1 1.524(18) . ?
C11_1 C16_1 1.551(19) . ?
C11_1 H11_1 1.0000 . ?
C12_1 C13_1 1.53(2) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C13_1 C14_1 1.51(2) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 C15_1 1.49(2) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C15_1 C16_1 1.52(2) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C21_1 C26_1 1.492(18) . ?
C21_1 C22_1 1.497(19) . ?
C21_1 H21_1 1.0000 . ?
C22_1 C23_1 1.526(19) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23_1 C24_1 1.53(2) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 C25_1 1.49(2) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 C26_1 1.54(2) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C31_1 C32_1 1.496(18) . ?
C31_1 C36_1 1.517(18) . ?
C31_1 H31_1 1.0000 . ?
C32_1 C33_1 1.547(18) . ?
C32_1 H32A_1 0.9900 . ?
C32_1 H32B_1 0.9900 . ?
C33_1 C34_1 1.51(2) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 C35_1 1.48(2) . ?
C34_1 H34A_1 0.9900 . ?
C34_1 H34B_1 0.9900 . ?
C35_1 C36_1 1.553(19) . ?
C35_1 H35A_1 0.9900 . ?
C35_1 H35B_1 0.9900 . ?
C36_1 H36A_1 0.9900 . ?
C36_1 H36B_1 0.9900 . ?
C41_1 C46_1 1.495(19) . ?
C41_1 C42_1 1.538(18) . ?
C41_1 H41_1 1.0000 . ?
C42_1 C43_1 1.54(2) . ?
C42_1 H42A_1 0.9900 . ?
C42_1 H42B_1 0.9900 . ?
C43_1 C44_1 1.45(2) . ?
C43_1 H43A_1 0.9900 . ?
C43_1 H43B_1 0.9900 . ?
C44_1 C45_1 1.49(2) . ?
C44_1 H44A_1 0.9900 . ?
C44_1 H44B_1 0.9900 . ?
C45_1 C46_1 1.534(19) . ?
C45_1 H45A_1 0.9900 . ?
C45_1 H45B_1 0.9900 . ?
C46_1 H46A_1 0.9900 . ?
C46_1 H46B_1 0.9900 . ?
C50_1 O50_1 1.244(13) . ?
C50_1 O51_1 1.263(13) . ?
C50_1 C51_1 1.485(15) . ?
C51_1 C56_1 1.406(15) . ?
C51_1 C52_1 1.435(15) . ?
C52_1 O52_1 1.316(13) . ?
C52_1 C53_1 1.383(16) . ?
C53_1 F53_1 1.373(14) . ?
C53_1 C54_1 1.380(17) . ?
C54_1 C55_1 1.399(17) . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.367(17) . ?
C55_1 H55_1 0.9500 . ?
C56_1 H56_1 0.9500 . ?
C61_1 O61_1 1.354(16) . ?
C61_1 C62_1 1.393(14) . ?
C61_1 C66_1 1.402(14) . ?
C62_1 F62_1 1.305(18) . ?
C62_1 C63_1 1.377(14) . ?
C63_1 C64_1 1.389(15) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.368(15) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.401(14) . ?
C65_1 H65_1 0.9500 . ?
C66_1 H66_1 0.9500 . ?
O61_1 H61_1 0.8400 . ?
Pd1_2 O50B_2b 1.87(2) . ?
Pd1_2 O50_2a 1.980(14) . ?
Pd1_2 O52_2a 2.116(15) . ?
Pd1_2 P2_2 2.215(4) . ?
Pd1_2 P1_2 2.226(4) . ?
Pd1_2 O52B_2b 2.24(3) . ?
P1_2 C21_2 1.801(14) . ?
P1_2 C9_2 1.833(13) . ?
P1_2 C11_2 1.835(12) . ?
P2_2 C10_2 1.825(13) . ?
P2_2 C31_2 1.838(15) . ?
P2_2 C41_2 1.847(13) . ?
C9_2 C10_2 1.507(17) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C11_2 C16_2 1.510(19) . ?
C11_2 C12_2 1.546(18) . ?
C11_2 H11_2 1.0000 . ?
C12_2 C13_2 1.533(17) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C13_2 C14_2 1.491(19) . ?
C13_2 H13A_2 0.9900 . ?
C13_2 H13B_2 0.9900 . ?
C14_2 C15_2 1.53(2) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 C16_2 1.54(2) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C16_2 H16A_2 0.9900 . ?
C16_2 H16B_2 0.9900 . ?
C21_2 C22_2 1.520(18) . ?
C21_2 C26_2 1.54(2) . ?
C21_2 H21_2 1.0000 . ?
C22_2 C23_2 1.531(19) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C23_2 C24_2 1.51(2) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 C25_2 1.52(2) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C25_2 C26_2 1.55(2) . ?
C25_2 H25A_2 0.9900 . ?
C25_2 H25B_2 0.9900 . ?
C26_2 H26A_2 0.9900 . ?
C26_2 H26B_2 0.9900 . ?
C31_2 C36_2 1.497(19) . ?
C31_2 C32_2 1.545(19) . ?
C31_2 H31_2 1.0000 . ?
C32_2 C33_2 1.54(2) . ?
C32_2 H32A_2 0.9900 . ?
C32_2 H32B_2 0.9900 . ?
C33_2 C34_2 1.50(2) . ?
C33_2 H33A_2 0.9900 . ?
C33_2 H33B_2 0.9900 . ?
C34_2 C35_2 1.49(2) . ?
C34_2 H34A_2 0.9900 . ?
C34_2 H34B_2 0.9900 . ?
C35_2 C36_2 1.53(2) . ?
C35_2 H35A_2 0.9900 . ?
C35_2 H35B_2 0.9900 . ?
C36_2 H36A_2 0.9900 . ?
C36_2 H36B_2 0.9900 . ?
C41_2 C42_2 1.490(19) . ?
C41_2 C46_2 1.55(2) . ?
C41_2 H41_2 1.0000 . ?
C42_2 C43_2 1.514(18) . ?
C42_2 H42A_2 0.9900 . ?
C42_2 H42B_2 0.9900 . ?
C43_2 C44_2 1.51(2) . ?
C43_2 H43A_2 0.9900 . ?
C43_2 H43B_2 0.9900 . ?
C44_2 C45_2 1.48(2) . ?
C44_2 H44A_2 0.9900 . ?
C44_2 H44B_2 0.9900 . ?
C45_2 C46_2 1.54(2) . ?
C45_2 H45A_2 0.9900 . ?
C45_2 H45B_2 0.9900 . ?
C46_2 H46A_2 0.9900 . ?
C46_2 H46B_2 0.9900 . ?
C50_2a O50_2a 1.219(18) . ?
C50_2a O51_2a 1.254(18) . ?
C50_2a C51_2a 1.472(19) . ?
C51_2a C56_2a 1.402(19) . ?
C51_2a C52_2a 1.429(19) . ?
C52_2a O52_2a 1.297(17) . ?
C52_2a C53_2a 1.38(2) . ?
C53_2a F53_2a 1.386(19) . ?
C53_2a C54_2a 1.39(2) . ?
C54_2a C55_2a 1.43(2) . ?
C54_2a H54_2a 0.9500 . ?
C55_2a C56_2a 1.37(2) . ?
C55_2a H55_2a 0.9500 . ?
C56_2a H56_2a 0.9500 . ?
C61_2a O61_2a 1.386(18) . ?
C61_2a C62_2a 1.3900 . ?
C61_2a C66_2a 1.3900 . ?
C62_2a F62_2a 1.306(19) . ?
C62_2a C63_2a 1.3900 . ?
C63_2a C64_2a 1.3900 . ?
C63_2a H63_2a 0.9500 . ?
C64_2a C65_2a 1.3900 . ?
C64_2a H64_2a 0.9500 . ?
C65_2a C66_2a 1.3900 . ?
C65_2a H65_2a 0.9500 . ?
C66_2a H66_2a 0.9500 . ?
O61_2a H61_2a 0.8400 . ?
C50B_2b O50B_2b 1.22(2) . ?
C50B_2b O51B_2b 1.25(2) . ?
C50B_2b C51B_2b 1.47(2) . ?
C51B_2b C56B_2b 1.40(2) . ?
C51B_2b C52B_2b 1.44(2) . ?
C52B_2b O52B_2b 1.30(2) . ?
C52B_2b C53B_2b 1.38(2) . ?
C53B_2b F53B_2b 1.38(2) . ?
C53B_2b C54B_2b 1.39(2) . ?
C54B_2b C55B_2b 1.41(2) . ?
C54B_2b H54B_2b 0.9500 . ?
C55B_2b C56B_2b 1.37(2) . ?
C55B_2b H55B_2b 0.9500 . ?
C56B_2b H56B_2b 0.9500 . ?
C61B_2b O61B_2b 1.37(2) . ?
C61B_2b C62B_2b 1.3900 . ?
C61B_2b C66B_2b 1.3900 . ?
C62B_2b F62B_2b 1.30(2) . ?
C62B_2b C63B_2b 1.3900 . ?
C63B_2b C64B_2b 1.3900 . ?
C63B_2b H63B_2b 0.9500 . ?
C64B_2b C65B_2b 1.3900 . ?
C64B_2b H64B_2b 0.9500 . ?
C65B_2b C66B_2b 1.3900 . ?
C65B_2b H65B_2b 0.9500 . ?
C66B_2b H66B_2b 0.9500 . ?
O61B_2b H61B_2b 0.8400 . ?

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
O52_1 Pd1_1 O50_1 91.3(3) . . ?
O52_1 Pd1_1 P2_1 89.0(3) . . ?
O50_1 Pd1_1 P2_1 175.1(3) . . ?
O52_1 Pd1_1 P1_1 175.4(3) . . ?
O50_1 Pd1_1 P1_1 92.5(3) . . ?
P2_1 Pd1_1 P1_1 86.98(13) . . ?
C9_1 P1_1 C21_1 107.7(7) . . ?
C9_1 P1_1 C11_1 106.8(7) . . ?
C21_1 P1_1 C11_1 105.0(6) . . ?
C9_1 P1_1 Pd1_1 108.4(5) . . ?
C21_1 P1_1 Pd1_1 116.2(5) . . ?
C11_1 P1_1 Pd1_1 112.2(5) . . ?
C31_1 P2_1 C10_1 108.3(7) . . ?
C31_1 P2_1 C41_1 107.8(6) . . ?
C10_1 P2_1 C41_1 105.8(7) . . ?
C31_1 P2_1 Pd1_1 109.2(4) . . ?
C10_1 P2_1 Pd1_1 109.1(5) . . ?
C41_1 P2_1 Pd1_1 116.4(5) . . ?
C10_1 C9_1 P1_1 111.0(10) . . ?
C10_1 C9_1 H9A_1 109.4 . . ?
P1_1 C9_1 H9A_1 109.4 . . ?
C10_1 C9_1 H9B_1 109.4 . . ?
P1_1 C9_1 H9B_1 109.4 . . ?
H9A_1 C9_1 H9B_1 108.0 . . ?
C9_1 C10_1 P2_1 111.5(9) . . ?
C9_1 C10_1 H10A_1 109.3 . . ?
P2_1 C10_1 H10A_1 109.3 . . ?
C9_1 C10_1 H10B_1 109.3 . . ?
P2_1 C10_1 H10B_1 109.3 . . ?
H10A_1 C10_1 H10B_1 108.0 . . ?
C12_1 C11_1 C16_1 107.7(13) . . ?
C12_1 C11_1 P1_1 112.4(10) . . ?
C16_1 C11_1 P1_1 113.9(10) . . ?
C12_1 C11_1 H11_1 107.5 . . ?
C16_1 C11_1 H11_1 107.5 . . ?
P1_1 C11_1 H11_1 107.5 . . ?
C11_1 C12_1 C13_1 113.5(13) . . ?
C11_1 C12_1 H12A_1 108.9 . . ?
C13_1 C12_1 H12A_1 108.9 . . ?
C11_1 C12_1 H12B_1 108.9 . . ?
C13_1 C12_1 H12B_1 108.9 . . ?
H12A_1 C12_1 H12B_1 107.7 . . ?
C14_1 C13_1 C12_1 110.2(15) . . ?
C14_1 C13_1 H13A_1 109.6 . . ?
C12_1 C13_1 H13A_1 109.6 . . ?
C14_1 C13_1 H13B_1 109.6 . . ?
C12_1 C13_1 H13B_1 109.6 . . ?
H13A_1 C13_1 H13B_1 108.1 . . ?
C15_1 C14_1 C13_1 112.0(15) . . ?
C15_1 C14_1 H14A_1 109.2 . . ?
C13_1 C14_1 H14A_1 109.2 . . ?
C15_1 C14_1 H14B_1 109.2 . . ?
C13_1 C14_1 H14B_1 109.2 . . ?
H14A_1 C14_1 H14B_1 107.9 . . ?
C14_1 C15_1 C16_1 110.4(13) . . ?
C14_1 C15_1 H15A_1 109.6 . . ?
C16_1 C15_1 H15A_1 109.6 . . ?
C14_1 C15_1 H15B_1 109.6 . . ?
C16_1 C15_1 H15B_1 109.6 . . ?
H15A_1 C15_1 H15B_1 108.1 . . ?
C15_1 C16_1 C11_1 112.9(13) . . ?
C15_1 C16_1 H16A_1 109.0 . . ?
C11_1 C16_1 H16A_1 109.0 . . ?
C15_1 C16_1 H16B_1 109.0 . . ?
C11_1 C16_1 H16B_1 109.0 . . ?
H16A_1 C16_1 H16B_1 107.8 . . ?
C26_1 C21_1 C22_1 110.7(13) . . ?
C26_1 C21_1 P1_1 111.7(10) . . ?
C22_1 C21_1 P1_1 114.6(10) . . ?
C26_1 C21_1 H21_1 106.4 . . ?
C22_1 C21_1 H21_1 106.4 . . ?
P1_1 C21_1 H21_1 106.4 . . ?
C21_1 C22_1 C23_1 111.0(13) . . ?
C21_1 C22_1 H22A_1 109.4 . . ?
C23_1 C22_1 H22A_1 109.4 . . ?
C21_1 C22_1 H22B_1 109.4 . . ?
C23_1 C22_1 H22B_1 109.4 . . ?
H22A_1 C22_1 H22B_1 108.0 . . ?
C22_1 C23_1 C24_1 111.2(14) . . ?
C22_1 C23_1 H23A_1 109.4 . . ?
C24_1 C23_1 H23A_1 109.4 . . ?
C22_1 C23_1 H23B_1 109.4 . . ?
C24_1 C23_1 H23B_1 109.4 . . ?
H23A_1 C23_1 H23B_1 108.0 . . ?
C25_1 C24_1 C23_1 109.3(15) . . ?
C25_1 C24_1 H24A_1 109.8 . . ?
C23_1 C24_1 H24A_1 109.8 . . ?
C25_1 C24_1 H24B_1 109.8 . . ?
C23_1 C24_1 H24B_1 109.8 . . ?
H24A_1 C24_1 H24B_1 108.3 . . ?
C24_1 C25_1 C26_1 111.0(15) . . ?
C24_1 C25_1 H25A_1 109.4 . . ?
C26_1 C25_1 H25A_1 109.4 . . ?
C24_1 C25_1 H25B_1 109.4 . . ?
C26_1 C25_1 H25B_1 109.4 . . ?
H25A_1 C25_1 H25B_1 108.0 . . ?
C21_1 C26_1 C25_1 111.8(13) . . ?
C21_1 C26_1 H26A_1 109.3 . . ?
C25_1 C26_1 H26A_1 109.3 . . ?
C21_1 C26_1 H26B_1 109.3 . . ?
C25_1 C26_1 H26B_1 109.3 . . ?
H26A_1 C26_1 H26B_1 107.9 . . ?
C32_1 C31_1 C36_1 111.1(12) . . ?
C32_1 C31_1 P2_1 115.2(10) . . ?
C36_1 C31_1 P2_1 114.5(9) . . ?
C32_1 C31_1 H31_1 104.9 . . ?
C36_1 C31_1 H31_1 104.9 . . ?
P2_1 C31_1 H31_1 104.9 . . ?
C31_1 C32_1 C33_1 111.5(12) . . ?
C31_1 C32_1 H32A_1 109.3 . . ?
C33_1 C32_1 H32A_1 109.3 . . ?
C31_1 C32_1 H32B_1 109.3 . . ?
C33_1 C32_1 H32B_1 109.3 . . ?
H32A_1 C32_1 H32B_1 108.0 . . ?
C34_1 C33_1 C32_1 110.1(13) . . ?
C34_1 C33_1 H33A_1 109.6 . . ?
C32_1 C33_1 H33A_1 109.6 . . ?
C34_1 C33_1 H33B_1 109.6 . . ?
C32_1 C33_1 H33B_1 109.6 . . ?
H33A_1 C33_1 H33B_1 108.2 . . ?
C35_1 C34_1 C33_1 112.5(14) . . ?
C35_1 C34_1 H34A_1 109.1 . . ?
C33_1 C34_1 H34A_1 109.1 . . ?
C35_1 C34_1 H34B_1 109.1 . . ?
C33_1 C34_1 H34B_1 109.1 . . ?
H34A_1 C34_1 H34B_1 107.8 . . ?
C34_1 C35_1 C36_1 110.9(13) . . ?
C34_1 C35_1 H35A_1 109.5 . . ?
C36_1 C35_1 H35A_1 109.5 . . ?
C34_1 C35_1 H35B_1 109.5 . . ?
C36_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 108.1 . . ?
C31_1 C36_1 C35_1 112.5(12) . . ?
C31_1 C36_1 H36A_1 109.1 . . ?
C35_1 C36_1 H36A_1 109.1 . . ?
C31_1 C36_1 H36B_1 109.1 . . ?
C35_1 C36_1 H36B_1 109.1 . . ?
H36A_1 C36_1 H36B_1 107.8 . . ?
C46_1 C41_1 C42_1 110.5(12) . . ?
C46_1 C41_1 P2_1 114.8(10) . . ?
C42_1 C41_1 P2_1 110.1(9) . . ?
C46_1 C41_1 H41_1 107.0 . . ?
C42_1 C41_1 H41_1 107.0 . . ?
P2_1 C41_1 H41_1 107.0 . . ?
C41_1 C42_1 C43_1 110.6(12) . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C43_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
C43_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 108.1 . . ?
C44_1 C43_1 C42_1 112.7(15) . . ?
C44_1 C43_1 H43A_1 109.1 . . ?
C42_1 C43_1 H43A_1 109.1 . . ?
C44_1 C43_1 H43B_1 109.1 . . ?
C42_1 C43_1 H43B_1 109.1 . . ?
H43A_1 C43_1 H43B_1 107.8 . . ?
C43_1 C44_1 C45_1 112.2(16) . . ?
C43_1 C44_1 H44A_1 109.2 . . ?
C45_1 C44_1 H44A_1 109.2 . . ?
C43_1 C44_1 H44B_1 109.2 . . ?
C45_1 C44_1 H44B_1 109.2 . . ?
H44A_1 C44_1 H44B_1 107.9 . . ?
C44_1 C45_1 C46_1 110.0(13) . . ?
C44_1 C45_1 H45A_1 109.7 . . ?
C46_1 C45_1 H45A_1 109.7 . . ?
C44_1 C45_1 H45B_1 109.7 . . ?
C46_1 C45_1 H45B_1 109.7 . . ?
H45A_1 C45_1 H45B_1 108.2 . . ?
C41_1 C46_1 C45_1 111.8(12) . . ?
C41_1 C46_1 H46A_1 109.3 . . ?
C45_1 C46_1 H46A_1 109.3 . . ?
C41_1 C46_1 H46B_1 109.3 . . ?
C45_1 C46_1 H46B_1 109.3 . . ?
H46A_1 C46_1 H46B_1 107.9 . . ?
O50_1 C50_1 O51_1 120.9(11) . . ?
O50_1 C50_1 C51_1 123.6(11) . . ?
O51_1 C50_1 C51_1 115.5(11) . . ?
C50_1 O50_1 Pd1_1 127.4(8) . . ?
C56_1 C51_1 C52_1 117.0(11) . . ?
C56_1 C51_1 C50_1 119.3(11) . . ?
C52_1 C51_1 C50_1 123.5(10) . . ?
O52_1 C52_1 C53_1 117.5(11) . . ?
O52_1 C52_1 C51_1 126.8(11) . . ?
C53_1 C52_1 C51_1 115.6(11) . . ?
C52_1 O52_1 Pd1_1 122.2(7) . . ?
F53_1 C53_1 C54_1 115.7(11) . . ?
F53_1 C53_1 C52_1 117.0(11) . . ?
C54_1 C53_1 C52_1 127.3(12) . . ?
C53_1 C54_1 C55_1 116.3(13) . . ?
C53_1 C54_1 H54_1 121.8 . . ?
C55_1 C54_1 H54_1 121.8 . . ?
C56_1 C55_1 C54_1 118.9(13) . . ?
C56_1 C55_1 H55_1 120.5 . . ?
C54_1 C55_1 H55_1 120.5 . . ?
C55_1 C56_1 C51_1 124.8(13) . . ?
C55_1 C56_1 H56_1 117.6 . . ?
C51_1 C56_1 H56_1 117.6 . . ?
O61_1 C61_1 C62_1 115.4(14) . . ?
O61_1 C61_1 C66_1 124.1(14) . . ?
C62_1 C61_1 C66_1 120.4(14) . . ?
F62_1 C62_1 C63_1 116.8(16) . . ?
F62_1 C62_1 C61_1 120.6(15) . . ?
C63_1 C62_1 C61_1 122.5(15) . . ?
C62_1 C63_1 C64_1 116.2(16) . . ?
C62_1 C63_1 H63_1 121.9 . . ?
C64_1 C63_1 H63_1 121.9 . . ?
C65_1 C64_1 C63_1 122.3(17) . . ?
C65_1 C64_1 H64_1 118.8 . . ?
C63_1 C64_1 H64_1 118.8 . . ?
C64_1 C65_1 C66_1 121.6(17) . . ?
C64_1 C65_1 H65_1 119.2 . . ?
C66_1 C65_1 H65_1 119.2 . . ?
C65_1 C66_1 C61_1 116.5(15) . . ?
C65_1 C66_1 H66_1 121.7 . . ?
C61_1 C66_1 H66_1 121.7 . . ?
C61_1 O61_1 H61_1 109.5 . . ?
O50_2a Pd1_2 O52_2a 89.1(6) . . ?
O50B_2b Pd1_2 P2_2 105.4(7) . . ?
O50_2a Pd1_2 P2_2 173.2(5) . . ?
O52_2a Pd1_2 P2_2 84.1(4) . . ?
O50B_2b Pd1_2 P1_2 165.3(8) . . ?
O50_2a Pd1_2 P1_2 99.7(5) . . ?
O52_2a Pd1_2 P1_2 169.0(4) . . ?
P2_2 Pd1_2 P1_2 87.14(14) . . ?
O50B_2b Pd1_2 O52B_2b 88.9(9) . . ?
P2_2 Pd1_2 O52B_2b 159.3(7) . . ?
P1_2 Pd1_2 O52B_2b 77.1(6) . . ?
C21_2 P1_2 C9_2 110.2(7) . . ?
C21_2 P1_2 C11_2 105.6(6) . . ?
C9_2 P1_2 C11_2 105.8(6) . . ?
C21_2 P1_2 Pd1_2 110.4(5) . . ?
C9_2 P1_2 Pd1_2 109.5(4) . . ?
C11_2 P1_2 Pd1_2 115.1(5) . . ?
C10_2 P2_2 C31_2 109.6(7) . . ?
C10_2 P2_2 C41_2 106.2(6) . . ?
C31_2 P2_2 C41_2 106.1(6) . . ?
C10_2 P2_2 Pd1_2 108.7(4) . . ?
C31_2 P2_2 Pd1_2 111.6(5) . . ?
C41_2 P2_2 Pd1_2 114.4(5) . . ?
C10_2 C9_2 P1_2 111.4(10) . . ?
C10_2 C9_2 H9A_2 109.3 . . ?
P1_2 C9_2 H9A_2 109.3 . . ?
C10_2 C9_2 H9B_2 109.3 . . ?
P1_2 C9_2 H9B_2 109.3 . . ?
H9A_2 C9_2 H9B_2 108.0 . . ?
C9_2 C10_2 P2_2 112.5(9) . . ?
C9_2 C10_2 H10A_2 109.1 . . ?
P2_2 C10_2 H10A_2 109.1 . . ?
C9_2 C10_2 H10B_2 109.1 . . ?
P2_2 C10_2 H10B_2 109.1 . . ?
H10A_2 C10_2 H10B_2 107.8 . . ?
C16_2 C11_2 C12_2 110.3(12) . . ?
C16_2 C11_2 P1_2 112.1(9) . . ?
C12_2 C11_2 P1_2 112.5(9) . . ?
C16_2 C11_2 H11_2 107.2 . . ?
C12_2 C11_2 H11_2 107.2 . . ?
P1_2 C11_2 H11_2 107.2 . . ?
C13_2 C12_2 C11_2 109.7(11) . . ?
C13_2 C12_2 H12A_2 109.7 . . ?
C11_2 C12_2 H12A_2 109.7 . . ?
C13_2 C12_2 H12B_2 109.7 . . ?
C11_2 C12_2 H12B_2 109.7 . . ?
H12A_2 C12_2 H12B_2 108.2 . . ?
C14_2 C13_2 C12_2 113.3(12) . . ?
C14_2 C13_2 H13A_2 108.9 . . ?
C12_2 C13_2 H13A_2 108.9 . . ?
C14_2 C13_2 H13B_2 108.9 . . ?
C12_2 C13_2 H13B_2 108.9 . . ?
H13A_2 C13_2 H13B_2 107.7 . . ?
C13_2 C14_2 C15_2 109.8(13) . . ?
C13_2 C14_2 H14A_2 109.7 . . ?
C15_2 C14_2 H14A_2 109.7 . . ?
C13_2 C14_2 H14B_2 109.7 . . ?
C15_2 C14_2 H14B_2 109.7 . . ?
H14A_2 C14_2 H14B_2 108.2 . . ?
C14_2 C15_2 C16_2 111.1(13) . . ?
C14_2 C15_2 H15A_2 109.4 . . ?
C16_2 C15_2 H15A_2 109.4 . . ?
C14_2 C15_2 H15B_2 109.4 . . ?
C16_2 C15_2 H15B_2 109.4 . . ?
H15A_2 C15_2 H15B_2 108.0 . . ?
C11_2 C16_2 C15_2 111.1(13) . . ?
C11_2 C16_2 H16A_2 109.4 . . ?
C15_2 C16_2 H16A_2 109.4 . . ?
C11_2 C16_2 H16B_2 109.4 . . ?
C15_2 C16_2 H16B_2 109.4 . . ?
H16A_2 C16_2 H16B_2 108.0 . . ?
C22_2 C21_2 C26_2 107.7(12) . . ?
C22_2 C21_2 P1_2 112.3(9) . . ?
C26_2 C21_2 P1_2 114.9(9) . . ?
C22_2 C21_2 H21_2 107.2 . . ?
C26_2 C21_2 H21_2 107.2 . . ?
P1_2 C21_2 H21_2 107.2 . . ?
C21_2 C22_2 C23_2 111.0(11) . . ?
C21_2 C22_2 H22A_2 109.4 . . ?
C23_2 C22_2 H22A_2 109.4 . . ?
C21_2 C22_2 H22B_2 109.4 . . ?
C23_2 C22_2 H22B_2 109.4 . . ?
H22A_2 C22_2 H22B_2 108.0 . . ?
C24_2 C23_2 C22_2 110.1(13) . . ?
C24_2 C23_2 H23A_2 109.6 . . ?
C22_2 C23_2 H23A_2 109.6 . . ?
C24_2 C23_2 H23B_2 109.6 . . ?
C22_2 C23_2 H23B_2 109.6 . . ?
H23A_2 C23_2 H23B_2 108.1 . . ?
C23_2 C24_2 C25_2 112.0(14) . . ?
C23_2 C24_2 H24A_2 109.2 . . ?
C25_2 C24_2 H24A_2 109.2 . . ?
C23_2 C24_2 H24B_2 109.2 . . ?
C25_2 C24_2 H24B_2 109.2 . . ?
H24A_2 C24_2 H24B_2 107.9 . . ?
C24_2 C25_2 C26_2 110.7(13) . . ?
C24_2 C25_2 H25A_2 109.5 . . ?
C26_2 C25_2 H25A_2 109.5 . . ?
C24_2 C25_2 H25B_2 109.5 . . ?
C26_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 108.1 . . ?
C21_2 C26_2 C25_2 112.0(13) . . ?
C21_2 C26_2 H26A_2 109.2 . . ?
C25_2 C26_2 H26A_2 109.2 . . ?
C21_2 C26_2 H26B_2 109.2 . . ?
C25_2 C26_2 H26B_2 109.2 . . ?
H26A_2 C26_2 H26B_2 107.9 . . ?
C36_2 C31_2 C32_2 111.8(13) . . ?
C36_2 C31_2 P2_2 117.1(11) . . ?
C32_2 C31_2 P2_2 110.5(10) . . ?
C36_2 C31_2 H31_2 105.5 . . ?
C32_2 C31_2 H31_2 105.5 . . ?
P2_2 C31_2 H31_2 105.5 . . ?
C33_2 C32_2 C31_2 110.4(13) . . ?
C33_2 C32_2 H32A_2 109.6 . . ?
C31_2 C32_2 H32A_2 109.6 . . ?
C33_2 C32_2 H32B_2 109.6 . . ?
C31_2 C32_2 H32B_2 109.6 . . ?
H32A_2 C32_2 H32B_2 108.1 . . ?
C34_2 C33_2 C32_2 110.5(15) . . ?
C34_2 C33_2 H33A_2 109.5 . . ?
C32_2 C33_2 H33A_2 109.5 . . ?
C34_2 C33_2 H33B_2 109.5 . . ?
C32_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33B_2 108.1 . . ?
C35_2 C34_2 C33_2 112.7(16) . . ?
C35_2 C34_2 H34A_2 109.1 . . ?
C33_2 C34_2 H34A_2 109.1 . . ?
C35_2 C34_2 H34B_2 109.1 . . ?
C33_2 C34_2 H34B_2 109.1 . . ?
H34A_2 C34_2 H34B_2 107.8 . . ?
C34_2 C35_2 C36_2 112.3(14) . . ?
C34_2 C35_2 H35A_2 109.1 . . ?
C36_2 C35_2 H35A_2 109.1 . . ?
C34_2 C35_2 H35B_2 109.1 . . ?
C36_2 C35_2 H35B_2 109.1 . . ?
H35A_2 C35_2 H35B_2 107.9 . . ?
C31_2 C36_2 C35_2 110.0(14) . . ?
C31_2 C36_2 H36A_2 109.7 . . ?
C35_2 C36_2 H36A_2 109.7 . . ?
C31_2 C36_2 H36B_2 109.7 . . ?
C35_2 C36_2 H36B_2 109.7 . . ?
H36A_2 C36_2 H36B_2 108.2 . . ?
C42_2 C41_2 C46_2 112.5(13) . . ?
C42_2 C41_2 P2_2 114.8(9) . . ?
C46_2 C41_2 P2_2 110.5(10) . . ?
C42_2 C41_2 H41_2 106.1 . . ?
C46_2 C41_2 H41_2 106.1 . . ?
P2_2 C41_2 H41_2 106.1 . . ?
C41_2 C42_2 C43_2 111.9(12) . . ?
C41_2 C42_2 H42A_2 109.2 . . ?
C43_2 C42_2 H42A_2 109.2 . . ?
C41_2 C42_2 H42B_2 109.2 . . ?
C43_2 C42_2 H42B_2 109.2 . . ?
H42A_2 C42_2 H42B_2 107.9 . . ?
C44_2 C43_2 C42_2 112.6(13) . . ?
C44_2 C43_2 H43A_2 109.1 . . ?
C42_2 C43_2 H43A_2 109.1 . . ?
C44_2 C43_2 H43B_2 109.1 . . ?
C42_2 C43_2 H43B_2 109.1 . . ?
H43A_2 C43_2 H43B_2 107.8 . . ?
C45_2 C44_2 C43_2 111.1(15) . . ?
C45_2 C44_2 H44A_2 109.4 . . ?
C43_2 C44_2 H44A_2 109.4 . . ?
C45_2 C44_2 H44B_2 109.4 . . ?
C43_2 C44_2 H44B_2 109.4 . . ?
H44A_2 C44_2 H44B_2 108.0 . . ?
C44_2 C45_2 C46_2 113.9(16) . . ?
C44_2 C45_2 H45A_2 108.8 . . ?
C46_2 C45_2 H45A_2 108.8 . . ?
C44_2 C45_2 H45B_2 108.8 . . ?
C46_2 C45_2 H45B_2 108.8 . . ?
H45A_2 C45_2 H45B_2 107.7 . . ?
C45_2 C46_2 C41_2 110.1(13) . . ?
C45_2 C46_2 H46A_2 109.6 . . ?
C41_2 C46_2 H46A_2 109.6 . . ?
C45_2 C46_2 H46B_2 109.6 . . ?
C41_2 C46_2 H46B_2 109.6 . . ?
H46A_2 C46_2 H46B_2 108.1 . . ?
O50_2a C50_2a O51_2a 122.2(18) . . ?
O50_2a C50_2a C51_2a 122.8(17) . . ?
O51_2a C50_2a C51_2a 114.9(17) . . ?
C50_2a O50_2a Pd1_2 129.0(14) . . ?
C56_2a C51_2a C52_2a 117.6(16) . . ?
C56_2a C51_2a C50_2a 118.3(16) . . ?
C52_2a C51_2a C50_2a 124.1(16) . . ?
O52_2a C52_2a C53_2a 118.2(16) . . ?
O52_2a C52_2a C51_2a 126.5(17) . . ?
C53_2a C52_2a C51_2a 115.3(15) . . ?
C52_2a O52_2a Pd1_2 117.3(13) . . ?
C52_2a C53_2a F53_2a 115.0(16) . . ?
C52_2a C53_2a C54_2a 127.7(18) . . ?
F53_2a C53_2a C54_2a 117.2(18) . . ?
C53_2a C54_2a C55_2a 115.9(19) . . ?
C53_2a C54_2a H54_2a 122.0 . . ?
C55_2a C54_2a H54_2a 122.0 . . ?
C56_2a C55_2a C54_2a 117.6(19) . . ?
C56_2a C55_2a H55_2a 121.2 . . ?
C54_2a C55_2a H55_2a 121.2 . . ?
C55_2a C56_2a C51_2a 125.5(19) . . ?
C55_2a C56_2a H56_2a 117.3 . . ?
C51_2a C56_2a H56_2a 117.3 . . ?
O61_2a C61_2a C62_2a 113.7(16) . . ?
O61_2a C61_2a C66_2a 126.1(16) . . ?
C62_2a C61_2a C66_2a 120.0 . . ?
F62_2a C62_2a C63_2a 118.1(17) . . ?
F62_2a C62_2a C61_2a 121.9(17) . . ?
C63_2a C62_2a C61_2a 120.0 . . ?
C64_2a C63_2a C62_2a 120.0 . . ?
C64_2a C63_2a H63_2a 120.0 . . ?
C62_2a C63_2a H63_2a 120.0 . . ?
C63_2a C64_2a C65_2a 120.0 . . ?
C63_2a C64_2a H64_2a 120.0 . . ?
C65_2a C64_2a H64_2a 120.0 . . ?
C64_2a C65_2a C66_2a 120.0 . . ?
C64_2a C65_2a H65_2a 120.0 . . ?
C66_2a C65_2a H65_2a 120.0 . . ?
C65_2a C66_2a C61_2a 120.0 . . ?
C65_2a C66_2a H66_2a 120.0 . . ?
C61_2a C66_2a H66_2a 120.0 . . ?
C61_2a O61_2a H61_2a 109.5 . . ?
O50B_2b C50B_2b O51B_2b 120(2) . . ?
O50B_2b C50B_2b C51B_2b 125(2) . . ?
O51B_2b C50B_2b C51B_2b 114(2) . . ?
C50B_2b O50B_2b Pd1_2 132(2) . . ?
C56B_2b C51B_2b C52B_2b 117.9(19) . . ?
C56B_2b C51B_2b C50B_2b 118(2) . . ?
C52B_2b C51B_2b C50B_2b 123(2) . . ?
O52B_2b C52B_2b C53B_2b 119(2) . . ?
O52B_2b C52B_2b C51B_2b 124(2) . . ?
C53B_2b C52B_2b C51B_2b 116.0(19) . . ?
C52B_2b O52B_2b Pd1_2 116(2) . . ?
C52B_2b C53B_2b F53B_2b 117(2) . . ?
C52B_2b C53B_2b C54B_2b 126(2) . . ?
F53B_2b C53B_2b C54B_2b 116(2) . . ?
C53B_2b C54B_2b C55B_2b 116(2) . . ?
C53B_2b C54B_2b H54B_2b 122.0 . . ?
C55B_2b C54B_2b H54B_2b 122.0 . . ?
C56B_2b C55B_2b C54B_2b 119(2) . . ?
C56B_2b C55B_2b H55B_2b 120.5 . . ?
C54B_2b C55B_2b H55B_2b 120.5 . . ?
C55B_2b C56B_2b C51B_2b 124(2) . . ?
C55B_2b C56B_2b H56B_2b 118.2 . . ?
C51B_2b C56B_2b H56B_2b 118.2 . . ?
O61B_2b C61B_2b C62B_2b 111(2) . . ?
O61B_2b C61B_2b C66B_2b 129(2) . . ?
C62B_2b C61B_2b C66B_2b 120.0 . . ?
F62B_2b C62B_2b C61B_2b 120(2) . . ?
F62B_2b C62B_2b C63B_2b 120(2) . . ?
C61B_2b C62B_2b C63B_2b 120.0 . . ?
C62B_2b C63B_2b C64B_2b 120.0 . . ?
C62B_2b C63B_2b H63B_2b 120.0 . . ?
C64B_2b C63B_2b H63B_2b 120.0 . . ?
C65B_2b C64B_2b C63B_2b 120.0 . . ?
C65B_2b C64B_2b H64B_2b 120.0 . . ?
C63B_2b C64B_2b H64B_2b 120.0 . . ?
C66B_2b C65B_2b C64B_2b 120.0 . . ?
C66B_2b C65B_2b H65B_2b 120.0 . . ?
C64B_2b C65B_2b H65B_2b 120.0 . . ?
C65B_2b C66B_2b C61B_2b 120.0 . . ?
C65B_2b C66B_2b H66B_2b 120.0 . . ?
C61B_2b C66B_2b H66B_2b 120.0 . . ?
C61B_2b O61B_2b H61B_2b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21_1 P1_1 C9_1 C10_1 -92.9(11) . . . . ?
C11_1 P1_1 C9_1 C10_1 154.8(10) . . . . ?
Pd1_1 P1_1 C9_1 C10_1 33.7(11) . . . . ?
P1_1 C9_1 C10_1 P2_1 -39.7(13) . . . . ?
C31_1 P2_1 C10_1 C9_1 -90.4(11) . . . . ?
C41_1 P2_1 C10_1 C9_1 154.2(10) . . . . ?
Pd1_1 P2_1 C10_1 C9_1 28.3(11) . . . . ?
C9_1 P1_1 C11_1 C12_1 -72.6(13) . . . . ?
C21_1 P1_1 C11_1 C12_1 173.2(12) . . . . ?
Pd1_1 P1_1 C11_1 C12_1 46.1(13) . . . . ?
C9_1 P1_1 C11_1 C16_1 50.3(12) . . . . ?
C21_1 P1_1 C11_1 C16_1 -63.8(12) . . . . ?
Pd1_1 P1_1 C11_1 C16_1 169.0(9) . . . . ?
C16_1 C11_1 C12_1 C13_1 54.4(19) . . . . ?
P1_1 C11_1 C12_1 C13_1 -179.2(13) . . . . ?
C11_1 C12_1 C13_1 C14_1 -56(2) . . . . ?
C12_1 C13_1 C14_1 C15_1 56(2) . . . . ?
C13_1 C14_1 C15_1 C16_1 -57(2) . . . . ?
C14_1 C15_1 C16_1 C11_1 57(2) . . . . ?
C12_1 C11_1 C16_1 C15_1 -54.5(17) . . . . ?
P1_1 C11_1 C16_1 C15_1 180.0(11) . . . . ?
C9_1 P1_1 C21_1 C26_1 -176.8(11) . . . . ?
C11_1 P1_1 C21_1 C26_1 -63.2(13) . . . . ?
Pd1_1 P1_1 C21_1 C26_1 61.4(12) . . . . ?
C9_1 P1_1 C21_1 C22_1 56.3(13) . . . . ?
C11_1 P1_1 C21_1 C22_1 169.8(12) . . . . ?
Pd1_1 P1_1 C21_1 C22_1 -65.6(12) . . . . ?
C26_1 C21_1 C22_1 C23_1 55.5(18) . . . . ?
P1_1 C21_1 C22_1 C23_1 -177.0(11) . . . . ?
C21_1 C22_1 C23_1 C24_1 -57(2) . . . . ?
C22_1 C23_1 C24_1 C25_1 57(2) . . . . ?
C23_1 C24_1 C25_1 C26_1 -57(2) . . . . ?
C22_1 C21_1 C26_1 C25_1 -55.6(19) . . . . ?
P1_1 C21_1 C26_1 C25_1 175.3(13) . . . . ?
C24_1 C25_1 C26_1 C21_1 57(2) . . . . ?
C10_1 P2_1 C31_1 C32_1 81.6(12) . . . . ?
C41_1 P2_1 C31_1 C32_1 -164.4(11) . . . . ?
Pd1_1 P2_1 C31_1 C32_1 -37.1(13) . . . . ?
C10_1 P2_1 C31_1 C36_1 -49.1(13) . . . . ?
C41_1 P2_1 C31_1 C36_1 64.9(13) . . . . ?
Pd1_1 P2_1 C31_1 C36_1 -167.8(10) . . . . ?
C36_1 C31_1 C32_1 C33_1 -54.9(18) . . . . ?
P2_1 C31_1 C32_1 C33_1 172.8(11) . . . . ?
C31_1 C32_1 C33_1 C34_1 56.6(18) . . . . ?
C32_1 C33_1 C34_1 C35_1 -57.0(19) . . . . ?
C33_1 C34_1 C35_1 C36_1 54.8(19) . . . . ?
C32_1 C31_1 C36_1 C35_1 52.8(18) . . . . ?
P2_1 C31_1 C36_1 C35_1 -174.5(11) . . . . ?
C34_1 C35_1 C36_1 C31_1 -52.5(19) . . . . ?
C31_1 P2_1 C41_1 C46_1 41.1(12) . . . . ?
C10_1 P2_1 C41_1 C46_1 156.8(11) . . . . ?
Pd1_1 P2_1 C41_1 C46_1 -81.9(11) . . . . ?
C31_1 P2_1 C41_1 C42_1 166.7(10) . . . . ?
C10_1 P2_1 C41_1 C42_1 -77.7(11) . . . . ?
Pd1_1 P2_1 C41_1 C42_1 43.6(11) . . . . ?
C46_1 C41_1 C42_1 C43_1 -52.0(18) . . . . ?
P2_1 C41_1 C42_1 C43_1 -180.0(12) . . . . ?
C41_1 C42_1 C43_1 C44_1 53(2) . . . . ?
C42_1 C43_1 C44_1 C45_1 -56(2) . . . . ?
C43_1 C44_1 C45_1 C46_1 57(2) . . . . ?
C42_1 C41_1 C46_1 C45_1 55.2(16) . . . . ?
P2_1 C41_1 C46_1 C45_1 -179.5(10) . . . . ?
C44_1 C45_1 C46_1 C41_1 -57.2(19) . . . . ?
O51_1 C50_1 O50_1 Pd1_1 166.5(10) . . . . ?
C51_1 C50_1 O50_1 Pd1_1 -12(2) . . . . ?
O50_1 C50_1 C51_1 C56_1 177.2(13) . . . . ?
O51_1 C50_1 C51_1 C56_1 -2(2) . . . . ?
O50_1 C50_1 C51_1 C52_1 1(2) . . . . ?
O51_1 C50_1 C51_1 C52_1 -178.0(13) . . . . ?
C56_1 C51_1 C52_1 O52_1 177.1(13) . . . . ?
C50_1 C51_1 C52_1 O52_1 -7(2) . . . . ?
C56_1 C51_1 C52_1 C53_1 0.8(19) . . . . ?
C50_1 C51_1 C52_1 C53_1 177.1(13) . . . . ?
C53_1 C52_1 O52_1 Pd1_1 -162.0(10) . . . . ?
C51_1 C52_1 O52_1 Pd1_1 21.8(18) . . . . ?
O52_1 C52_1 C53_1 F53_1 4(2) . . . . ?
C51_1 C52_1 C53_1 F53_1 -179.7(12) . . . . ?
O52_1 C52_1 C53_1 C54_1 -177.9(15) . . . . ?
C51_1 C52_1 C53_1 C54_1 -1(2) . . . . ?
F53_1 C53_1 C54_1 C55_1 -179.9(14) . . . . ?
C52_1 C53_1 C54_1 C55_1 2(3) . . . . ?
C53_1 C54_1 C55_1 C56_1 -2(2) . . . . ?
C54_1 C55_1 C56_1 C51_1 1(3) . . . . ?
C52_1 C51_1 C56_1 C55_1 -1(2) . . . . ?
C50_1 C51_1 C56_1 C55_1 -177.4(14) . . . . ?
O61_1 C61_1 C62_1 F62_1 -2(3) . . . . ?
C66_1 C61_1 C62_1 F62_1 -179.8(18) . . . . ?
O61_1 C61_1 C62_1 C63_1 173.7(17) . . . . ?
C66_1 C61_1 C62_1 C63_1 -4(3) . . . . ?
F62_1 C62_1 C63_1 C64_1 -176.3(19) . . . . ?
C61_1 C62_1 C63_1 C64_1 8(3) . . . . ?
C62_1 C63_1 C64_1 C65_1 -7(3) . . . . ?
C63_1 C64_1 C65_1 C66_1 2(4) . . . . ?
C64_1 C65_1 C66_1 C61_1 2(3) . . . . ?
O61_1 C61_1 C66_1 C65_1 -178.4(17) . . . . ?
C62_1 C61_1 C66_1 C65_1 -1(3) . . . . ?
C21_2 P1_2 C9_2 C10_2 -147.0(9) . . . . ?
C11_2 P1_2 C9_2 C10_2 99.3(10) . . . . ?
Pd1_2 P1_2 C9_2 C10_2 -25.3(10) . . . . ?
P1_2 C9_2 C10_2 P2_2 35.9(12) . . . . ?
C31_2 P2_2 C10_2 C9_2 -153.5(9) . . . . ?
C41_2 P2_2 C10_2 C9_2 92.4(10) . . . . ?
Pd1_2 P2_2 C10_2 C9_2 -31.2(10) . . . . ?
C21_2 P1_2 C11_2 C16_2 56.0(13) . . . . ?
C9_2 P1_2 C11_2 C16_2 172.9(11) . . . . ?
Pd1_2 P1_2 C11_2 C16_2 -66.0(12) . . . . ?
C21_2 P1_2 C11_2 C12_2 -179.0(11) . . . . ?
C9_2 P1_2 C11_2 C12_2 -62.2(12) . . . . ?
Pd1_2 P1_2 C11_2 C12_2 58.9(11) . . . . ?
C16_2 C11_2 C12_2 C13_2 -55.5(16) . . . . ?
P1_2 C11_2 C12_2 C13_2 178.5(10) . . . . ?
C11_2 C12_2 C13_2 C14_2 56.5(18) . . . . ?
C12_2 C13_2 C14_2 C15_2 -56.4(19) . . . . ?
C13_2 C14_2 C15_2 C16_2 56(2) . . . . ?
C12_2 C11_2 C16_2 C15_2 56.9(18) . . . . ?
P1_2 C11_2 C16_2 C15_2 -176.9(12) . . . . ?
C14_2 C15_2 C16_2 C11_2 -57(2) . . . . ?
C9_2 P1_2 C21_2 C22_2 65.7(12) . . . . ?
C11_2 P1_2 C21_2 C22_2 179.6(11) . . . . ?
Pd1_2 P1_2 C21_2 C22_2 -55.4(11) . . . . ?
C9_2 P1_2 C21_2 C26_2 -57.7(12) . . . . ?
C11_2 P1_2 C21_2 C26_2 56.1(12) . . . . ?
Pd1_2 P1_2 C21_2 C26_2 -178.9(9) . . . . ?
C26_2 C21_2 C22_2 C23_2 -60.3(16) . . . . ?
P1_2 C21_2 C22_2 C23_2 172.2(11) . . . . ?
C21_2 C22_2 C23_2 C24_2 60.7(17) . . . . ?
C22_2 C23_2 C24_2 C25_2 -56.3(17) . . . . ?
C23_2 C24_2 C25_2 C26_2 53.2(19) . . . . ?
C22_2 C21_2 C26_2 C25_2 57.3(16) . . . . ?
P1_2 C21_2 C26_2 C25_2 -176.7(10) . . . . ?
C24_2 C25_2 C26_2 C21_2 -54.3(19) . . . . ?
C10_2 P2_2 C31_2 C36_2 -59.8(13) . . . . ?
C41_2 P2_2 C31_2 C36_2 54.4(14) . . . . ?
Pd1_2 P2_2 C31_2 C36_2 179.7(10) . . . . ?
C10_2 P2_2 C31_2 C32_2 69.7(13) . . . . ?
C41_2 P2_2 C31_2 C32_2 -176.1(11) . . . . ?
Pd1_2 P2_2 C31_2 C32_2 -50.8(13) . . . . ?
C36_2 C31_2 C32_2 C33_2 -56(2) . . . . ?
P2_2 C31_2 C32_2 C33_2 171.7(13) . . . . ?
C31_2 C32_2 C33_2 C34_2 54(2) . . . . ?
C32_2 C33_2 C34_2 C35_2 -55(2) . . . . ?
C33_2 C34_2 C35_2 C36_2 56(2) . . . . ?
C32_2 C31_2 C36_2 C35_2 55.5(19) . . . . ?
P2_2 C31_2 C36_2 C35_2 -175.6(12) . . . . ?
C34_2 C35_2 C36_2 C31_2 -55(2) . . . . ?
C10_2 P2_2 C41_2 C42_2 -48.0(13) . . . . ?
C31_2 P2_2 C41_2 C42_2 -164.5(11) . . . . ?
Pd1_2 P2_2 C41_2 C42_2 72.0(12) . . . . ?
C10_2 P2_2 C41_2 C46_2 -176.5(12) . . . . ?
C31_2 P2_2 C41_2 C46_2 67.0(13) . . . . ?
Pd1_2 P2_2 C41_2 C46_2 -56.6(13) . . . . ?
C46_2 C41_2 C42_2 C43_2 -53.3(17) . . . . ?
P2_2 C41_2 C42_2 C43_2 179.2(10) . . . . ?
C41_2 C42_2 C43_2 C44_2 54.5(19) . . . . ?
C42_2 C43_2 C44_2 C45_2 -54(2) . . . . ?
C43_2 C44_2 C45_2 C46_2 54(2) . . . . ?
C44_2 C45_2 C46_2 C41_2 -52(2) . . . . ?
C42_2 C41_2 C46_2 C45_2 51(2) . . . . ?
P2_2 C41_2 C46_2 C45_2 -179.0(13) . . . . ?
O51_2a C50_2a O50_2a Pd1_2 -167.7(19) . . . . ?
C51_2a C50_2a O50_2a Pd1_2 11(4) . . . . ?
O50_2a C50_2a C51_2a C56_2a -170(3) . . . . ?
O51_2a C50_2a C51_2a C56_2a 8(4) . . . . ?
O50_2a C50_2a C51_2a C52_2a 10(5) . . . . ?
O51_2a C50_2a C51_2a C52_2a -172(3) . . . . ?
C56_2a C51_2a C52_2a O52_2a -177(2) . . . . ?
C50_2a C51_2a C52_2a O52_2a 3(4) . . . . ?
C56_2a C51_2a C52_2a C53_2a 4(4) . . . . ?
C50_2a C51_2a C52_2a C53_2a -176(3) . . . . ?
C53_2a C52_2a O52_2a Pd1_2 150(2) . . . . ?
C51_2a C52_2a O52_2a Pd1_2 -29(3) . . . . ?
O52_2a C52_2a C53_2a F53_2a 2(4) . . . . ?
C51_2a C52_2a C53_2a F53_2a -179(2) . . . . ?
O52_2a C52_2a C53_2a C54_2a -177(3) . . . . ?
C51_2a C52_2a C53_2a C54_2a 2(4) . . . . ?
C52_2a C53_2a C54_2a C55_2a -6(5) . . . . ?
F53_2a C53_2a C54_2a C55_2a 175(2) . . . . ?
C53_2a C54_2a C55_2a C56_2a 3(4) . . . . ?
C54_2a C55_2a C56_2a C51_2a 3(4) . . . . ?
C52_2a C51_2a C56_2a C55_2a -7(4) . . . . ?
C50_2a C51_2a C56_2a C55_2a 173(3) . . . . ?
O61_2a C61_2a C62_2a F62_2a 5(3) . . . . ?
C66_2a C61_2a C62_2a F62_2a -179(3) . . . . ?
O61_2a C61_2a C62_2a C63_2a -175.3(19) . . . . ?
C66_2a C61_2a C62_2a C63_2a 0.0 . . . . ?
F62_2a C62_2a C63_2a C64_2a 180(2) . . . . ?
C61_2a C62_2a C63_2a C64_2a 0.0 . . . . ?
C62_2a C63_2a C64_2a C65_2a 0.0 . . . . ?
C63_2a C64_2a C65_2a C66_2a 0.0 . . . . ?
C64_2a C65_2a C66_2a C61_2a 0.0 . . . . ?
O61_2a C61_2a C66_2a C65_2a 175(2) . . . . ?
C62_2a C61_2a C66_2a C65_2a 0.0 . . . . ?
O51B_2b C50B_2b O50B_2b Pd1_2 176(3) . . . . ?
C51B_2b C50B_2b O50B_2b Pd1_2 2(8) . . . . ?
O50_2a Pd1_2 O50B_2b C50B_2b 0(4) . . . . ?
O52_2a Pd1_2 O50B_2b C50B_2b 143(6) . . . . ?
P2_2 Pd1_2 O50B_2b C50B_2b 178(4) . . . . ?
P1_2 Pd1_2 O50B_2b C50B_2b -34(7) . . . . ?
O52B_2b Pd1_2 O50B_2b C50B_2b -17(4) . . . . ?
O50B_2b C50B_2b C51B_2b C56B_2b -162(5) . . . . ?
O51B_2b C50B_2b C51B_2b C56B_2b 24(7) . . . . ?
O50B_2b C50B_2b C51B_2b C52B_2b 6(8) . . . . ?
O51B_2b C50B_2b C51B_2b C52B_2b -168(5) . . . . ?
C56B_2b C51B_2b C52B_2b O52B_2b -176(4) . . . . ?
C50B_2b C51B_2b C52B_2b O52B_2b 16(7) . . . . ?
C56B_2b C51B_2b C52B_2b C53B_2b -6(7) . . . . ?
C50B_2b C51B_2b C52B_2b C53B_2b -174(5) . . . . ?
C53B_2b C52B_2b O52B_2b Pd1_2 154(4) . . . . ?
C51B_2b C52B_2b O52B_2b Pd1_2 -35(6) . . . . ?
O52B_2b C52B_2b C53B_2b F53B_2b -5(8) . . . . ?
C51B_2b C52B_2b C53B_2b F53B_2b -176(5) . . . . ?
O52B_2b C52B_2b C53B_2b C54B_2b -179(5) . . . . ?
C51B_2b C52B_2b C53B_2b C54B_2b 10(8) . . . . ?
C52B_2b C53B_2b C54B_2b C55B_2b -12(9) . . . . ?
F53B_2b C53B_2b C54B_2b C55B_2b 174(5) . . . . ?
C53B_2b C54B_2b C55B_2b C56B_2b 11(8) . . . . ?
C54B_2b C55B_2b C56B_2b C51B_2b -8(8) . . . . ?
C52B_2b C51B_2b C56B_2b C55B_2b 5(7) . . . . ?
C50B_2b C51B_2b C56B_2b C55B_2b 174(5) . . . . ?
O61B_2b C61B_2b C62B_2b F62B_2b -4(6) . . . . ?
C66B_2b C61B_2b C62B_2b F62B_2b 173(6) . . . . ?
O61B_2b C61B_2b C62B_2b C63B_2b -177(5) . . . . ?
C66B_2b C61B_2b C62B_2b C63B_2b 0.0 . . . . ?
F62B_2b C62B_2b C63B_2b C64B_2b -173(6) . . . . ?
C61B_2b C62B_2b C63B_2b C64B_2b 0.0 . . . . ?
C62B_2b C63B_2b C64B_2b C65B_2b 0.0 . . . . ?
C63B_2b C64B_2b C65B_2b C66B_2b 0.0 . . . . ?
C64B_2b C65B_2b C66B_2b C61B_2b 0.0 . . . . ?
O61B_2b C61B_2b C66B_2b C65B_2b 176(6) . . . . ?
C62B_2b C61B_2b C66B_2b C65B_2b 0.0 . . . . ?

_refine_diff_density_max         0.940
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.106

_shelxl_version_number           2014-1



# start Validation Reply Form
_vrf_THETM01_cst17               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Yes it is. We recognize the limitations of this structure 
analysis. Nevertheless its a clear proof of constitution. 
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# end Validation Reply Form

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