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

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

data_solve_a
_database_code_depnum_ccdc_archive 'CCDC 1989738'
loop_
_audit_author_name
_audit_author_address
'William A. Sabbers'
;Temple University 
United States of America
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;
_audit_creation_date             2019-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H74 O4 P2 Pd'
_chemical_formula_sum            'C44 H74 O4 P2 Pd'
_chemical_formula_weight         835.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.5817(11)
_cell_length_b                   17.9358(17)
_cell_length_c                   21.123(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4387.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.850
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0519 before and 0.0370 after correction. The Ratio of minimum to maximum transmission is 0.9551. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86378
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         1.489
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10106
_reflns_number_total             10479
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.410(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         10479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+1.3486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0435
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.590(13)
 0.410(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C9(H9), C39(H39), C21(H21), C15(H15), C33(H33), C27(H27)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C10(H10A,H10B), C20(H20A,
 H20B), C35(H35A,H35B), C22(H22A,H22B), C26(H26A,H26B), C17(H17A,H17B),
 C19(H19A,H19B), C44(H44A,H44B), C34(H34A,H34B), C40(H40A,H40B), C36(H36A,H36B),
  C16(H16A,H16B), C18(H18A,H18B), C38(H38A,H38B), C37(H37A,H37B), C13(H13A,
 H13B), C25(H25A,H25B), C24(H24A,H24B), C23(H23A,H23B), C43(H43A,H43B),
 C31(H31A,H31B), C41(H41A,H41B), C32(H32A,H32B), C28(H28A,H28B), C42(H42A,H42B),
  C29(H29A,H29B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.72341(2) 0.60973(2) 0.59688(2) 0.00982(4) Uani 1 1 d . . . . .
P1 P 0.73008(5) 0.69366(3) 0.68309(2) 0.01010(9) Uani 1 1 d . . . . .
P2 P 0.74256(4) 0.51279(3) 0.52207(2) 0.01226(11) Uani 1 1 d . . . . .
O1 O 0.35202(14) 0.52036(10) 0.65956(8) 0.0236(4) Uani 1 1 d . . . . .
O3 O 0.88552(12) 0.65062(9) 0.56894(8) 0.0175(3) Uani 1 1 d . . . . .
O4 O 0.82016(15) 0.73926(10) 0.50330(8) 0.0278(4) Uani 1 1 d . . . . .
O2 O 0.42894(18) 0.42454(11) 0.71133(10) 0.0395(5) Uani 1 1 d . . . . .
C9 C 0.85832(17) 0.67123(12) 0.73212(10) 0.0119(4) Uani 1 1 d . . . . .
H9 H 0.8476 0.6970 0.7737 0.014 Uiso 1 1 calc R . . . .
C39 C 0.61840(19) 0.44792(12) 0.51288(11) 0.0171(4) Uani 1 1 d . . . . .
H39 H 0.5928 0.4375 0.5572 0.020 Uiso 1 1 calc R . . . .
C1 C 0.57271(18) 0.57038(12) 0.62564(10) 0.0146(4) Uani 1 1 d . . . . .
C21 C 0.60867(17) 0.68927(12) 0.74128(10) 0.0128(4) Uani 1 1 d . . . . .
H21 H 0.5810 0.6365 0.7401 0.015 Uiso 1 1 calc R . . . .
C11 C 1.07032(18) 0.67996(13) 0.75419(11) 0.0187(5) Uani 1 1 d . . . . .
H11A H 1.1458 0.6965 0.7372 0.022 Uiso 1 1 calc R . . . .
H11B H 1.0549 0.7082 0.7935 0.022 Uiso 1 1 calc R . . . .
C15 C 0.75762(16) 0.79079(11) 0.65879(9) 0.0122(4) Uani 1 1 d . . . . .
H15 H 0.8325 0.7890 0.6353 0.015 Uiso 1 1 calc R . . . .
C2 C 0.46881(16) 0.60715(13) 0.60405(10) 0.0154(4) Uani 1 1 d . . . . .
H2 H 0.4749 0.6495 0.5773 0.019 Uiso 1 1 calc R . . . .
C12 C 1.07611(18) 0.59680(13) 0.76944(11) 0.0194(5) Uani 1 1 d . . . . .
H12A H 1.1354 0.5880 0.8024 0.023 Uiso 1 1 calc R . . . .
H12B H 1.0989 0.5688 0.7310 0.023 Uiso 1 1 calc R . . . .
C14 C 0.86208(18) 0.58710(12) 0.74592(11) 0.0150(4) Uani 1 1 d . . . . .
H14A H 0.7870 0.5710 0.7637 0.018 Uiso 1 1 calc R . . . .
H14B H 0.8749 0.5595 0.7059 0.018 Uiso 1 1 calc R . . . .
C33 C 0.79022(18) 0.54988(11) 0.44479(9) 0.0130(4) Uani 1 1 d . . . . .
H33 H 0.8638 0.5770 0.4537 0.016 Uiso 1 1 calc R . . . .
C10 C 0.97545(17) 0.69691(12) 0.70564(11) 0.0149(4) Uani 1 1 d . . . . .
H10A H 0.9920 0.6705 0.6655 0.018 Uiso 1 1 calc R . . . .
H10B H 0.9732 0.7511 0.6968 0.018 Uiso 1 1 calc R . . . .
C20 C 0.67036(19) 0.82313(12) 0.61131(10) 0.0181(5) Uani 1 1 d . . . . .
H20A H 0.6610 0.7884 0.5753 0.022 Uiso 1 1 calc R . . . .
H20B H 0.5943 0.8291 0.6321 0.022 Uiso 1 1 calc R . . . .
C35 C 0.8766(2) 0.53083(13) 0.33681(11) 0.0207(5) Uani 1 1 d . . . . .
H35A H 0.9506 0.5537 0.3500 0.025 Uiso 1 1 calc R . . . .
H35B H 0.8936 0.4933 0.3037 0.025 Uiso 1 1 calc R . . . .
C22 C 0.63534(18) 0.70546(13) 0.81160(10) 0.0176(4) Uani 1 1 d . . . . .
H22A H 0.7003 0.6737 0.8258 0.021 Uiso 1 1 calc R . . . .
H22B H 0.6586 0.7583 0.8165 0.021 Uiso 1 1 calc R . . . .
C26 C 0.50440(17) 0.73679(12) 0.72030(10) 0.0149(4) Uani 1 1 d . . . . .
H26A H 0.5238 0.7903 0.7242 0.018 Uiso 1 1 calc R . . . .
H26B H 0.4866 0.7263 0.6753 0.018 Uiso 1 1 calc R . . . .
C17 C 0.8195(2) 0.92015(13) 0.68944(12) 0.0236(5) Uani 1 1 d . . . . .
H17A H 0.8288 0.9550 0.7254 0.028 Uiso 1 1 calc R . . . .
H17B H 0.8957 0.9143 0.6688 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4482(2) 0.48044(14) 0.68103(12) 0.0238(5) Uani 1 1 d . . . . .
C19 C 0.7126(2) 0.89889(12) 0.58707(10) 0.0229(5) Uani 1 1 d . . . . .
H19A H 0.7850 0.8920 0.5629 0.027 Uiso 1 1 calc R . . . .
H19B H 0.6541 0.9204 0.5582 0.027 Uiso 1 1 calc R . . . .
C44 C 0.51250(19) 0.48365(14) 0.48118(11) 0.0200(5) Uani 1 1 d . . . . .
H44A H 0.5260 0.4882 0.4351 0.024 Uiso 1 1 calc R . . . .
H44B H 0.5001 0.5343 0.4985 0.024 Uiso 1 1 calc R . . . .
C34 C 0.82113(19) 0.49193(12) 0.39396(10) 0.0171(4) Uani 1 1 d . . . . .
H34A H 0.8756 0.4549 0.4118 0.020 Uiso 1 1 calc R . . . .
H34B H 0.7505 0.4653 0.3804 0.020 Uiso 1 1 calc R . . . .
C40 C 0.6398(2) 0.36996(13) 0.48395(12) 0.0239(5) Uani 1 1 d . . . . .
H40A H 0.6564 0.3748 0.4382 0.029 Uiso 1 1 calc R . . . .
H40B H 0.7073 0.3464 0.5045 0.029 Uiso 1 1 calc R . . . .
C36 C 0.7981(2) 0.59077(12) 0.30949(10) 0.0213(5) Uani 1 1 d . . . . .
H36A H 0.7280 0.5671 0.2917 0.026 Uiso 1 1 calc R . . . .
H36B H 0.8386 0.6169 0.2747 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7790(2) 0.84468(11) 0.71419(10) 0.0160(4) Uani 1 1 d . . . . .
H16A H 0.7068 0.8511 0.7387 0.019 Uiso 1 1 calc R . . . .
H16B H 0.8383 0.8236 0.7428 0.019 Uiso 1 1 calc R . . . .
C6 C 0.55898(19) 0.51005(13) 0.66401(10) 0.0173(4) Uani 1 1 d . . . . .
H6 H 0.6261 0.4864 0.6803 0.021 Uiso 1 1 calc R . . . .
C18 C 0.7340(2) 0.95281(12) 0.64208(11) 0.0258(5) Uani 1 1 d . . . . .
H18A H 0.7647 1.0004 0.6254 0.031 Uiso 1 1 calc R . . . .
H18B H 0.6600 0.9634 0.6638 0.031 Uiso 1 1 calc R . . . .
C38 C 0.70814(17) 0.60894(13) 0.41759(9) 0.0170(4) Uani 1 1 d . . . . .
H38A H 0.6348 0.5850 0.4048 0.020 Uiso 1 1 calc R . . . .
H38B H 0.6905 0.6465 0.4505 0.020 Uiso 1 1 calc R . . . .
C37 C 0.7629(2) 0.64745(12) 0.36022(10) 0.0207(5) Uani 1 1 d . . . . .
H37A H 0.8318 0.6757 0.3740 0.025 Uiso 1 1 calc R . . . .
H37B H 0.7071 0.6833 0.3419 0.025 Uiso 1 1 calc R . . . .
C13 C 0.95892(18) 0.56832(13) 0.79299(11) 0.0193(5) Uani 1 1 d . . . . .
H13A H 0.9413 0.5912 0.8345 0.023 Uiso 1 1 calc R . . . .
H13B H 0.9627 0.5136 0.7989 0.023 Uiso 1 1 calc R . . . .
C25 C 0.39851(18) 0.71927(14) 0.76113(12) 0.0208(5) Uani 1 1 d . . . . .
H25A H 0.3326 0.7503 0.7471 0.025 Uiso 1 1 calc R . . . .
H25B H 0.3769 0.6662 0.7557 0.025 Uiso 1 1 calc R . . . .
C8 C 1.0196(2) 0.73867(17) 0.53314(13) 0.0302(6) Uani 1 1 d . . . . .
H8A H 1.0371 0.7613 0.5743 0.045 Uiso 1 1 calc GR . . . .
H8B H 1.0258 0.7765 0.4999 0.045 Uiso 1 1 calc GR . . . .
H8C H 1.0745 0.6983 0.5247 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.86022(19) 0.44878(12) 0.54678(11) 0.0181(4) Uani 1 1 d . . . . .
H27 H 0.8624 0.4070 0.5155 0.022 Uiso 1 1 calc R . . . .
C7 C 0.89681(18) 0.70723(13) 0.53410(10) 0.0177(5) Uani 1 1 d . . . . .
C24 C 0.4238(2) 0.73477(14) 0.83095(12) 0.0234(5) Uani 1 1 d . . . . .
H24A H 0.4390 0.7886 0.8370 0.028 Uiso 1 1 calc R . . . .
H24B H 0.3558 0.7211 0.8569 0.028 Uiso 1 1 calc R . . . .
C23 C 0.5286(2) 0.68975(14) 0.85266(11) 0.0224(5) Uani 1 1 d . . . . .
H23A H 0.5100 0.6359 0.8506 0.027 Uiso 1 1 calc R . . . .
H23B H 0.5462 0.7023 0.8973 0.027 Uiso 1 1 calc R . . . .
C43 C 0.4049(2) 0.43539(16) 0.49324(13) 0.0294(6) Uani 1 1 d . . . . .
H43A H 0.3894 0.4329 0.5393 0.035 Uiso 1 1 calc R . . . .
H43B H 0.3371 0.4585 0.4725 0.035 Uiso 1 1 calc R . . . .
C31 C 1.0718(2) 0.42634(17) 0.56641(16) 0.0380(7) Uani 1 1 d . . . . .
H31A H 1.0738 0.3862 0.5342 0.046 Uiso 1 1 calc R . . . .
H31B H 1.1488 0.4502 0.5675 0.046 Uiso 1 1 calc R . . . .
C3 C 0.36397(19) 0.58246(14) 0.62120(11) 0.0206(5) Uani 1 1 d . . . . .
C41 C 0.5321(2) 0.32107(15) 0.49375(13) 0.0323(6) Uani 1 1 d . . . . .
H41A H 0.5445 0.2723 0.4728 0.039 Uiso 1 1 calc R . . . .
H41B H 0.5217 0.3118 0.5396 0.039 Uiso 1 1 calc R . . . .
C32 C 0.9805(2) 0.48461(14) 0.54742(13) 0.0265(5) Uani 1 1 d . . . . .
H32A H 0.9817 0.5265 0.5779 0.032 Uiso 1 1 calc R . . . .
H32B H 0.9986 0.5046 0.5049 0.032 Uiso 1 1 calc R . . . .
C4 C 0.25165(18) 0.61581(15) 0.60338(12) 0.0300(5) Uani 1 1 d . . . . .
H4A H 0.2027 0.5776 0.5839 0.045 Uiso 1 1 calc GR . . . .
H4B H 0.2644 0.6565 0.5732 0.045 Uiso 1 1 calc GR . . . .
H4C H 0.2135 0.6354 0.6413 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.8328(2) 0.41455(14) 0.61196(11) 0.0254(5) Uani 1 1 d . . . . .
H28A H 0.8275 0.4548 0.6439 0.031 Uiso 1 1 calc R . . . .
H28B H 0.7570 0.3891 0.6101 0.031 Uiso 1 1 calc R . . . .
C42 C 0.4223(2) 0.35657(16) 0.46738(13) 0.0343(7) Uani 1 1 d . . . . .
H42A H 0.3550 0.3254 0.4788 0.041 Uiso 1 1 calc R . . . .
H42B H 0.4272 0.3585 0.4206 0.041 Uiso 1 1 calc R . . . .
C29 C 0.9256(3) 0.35853(16) 0.63223(14) 0.0403(7) Uani 1 1 d . . . . .
H29A H 0.9086 0.3409 0.6756 0.048 Uiso 1 1 calc R . . . .
H29B H 0.9233 0.3149 0.6036 0.048 Uiso 1 1 calc R . . . .
C30 C 1.0459(3) 0.3927(2) 0.63072(15) 0.0470(8) Uani 1 1 d . . . . .
H30A H 1.0516 0.4319 0.6636 0.056 Uiso 1 1 calc R . . . .
H30B H 1.1038 0.3538 0.6404 0.056 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 P1 2.3639(5) . ?
Pd1 P2 2.3600(6) . ?
Pd1 O3 2.1003(15) . ?
Pd1 C1 1.978(2) . ?
P1 C9 1.855(2) . ?
P1 C21 1.869(2) . ?
P1 C15 1.844(2) . ?
P2 C39 1.860(2) . ?
P2 C33 1.847(2) . ?
P2 C27 1.857(2) . ?
O1 C5 1.400(3) . ?
O1 C3 1.384(3) . ?
O3 C7 1.261(3) . ?
O4 C7 1.242(3) . ?
O2 C5 1.210(3) . ?
C9 H9 1.0000 . ?
C9 C14 1.537(3) . ?
C9 C10 1.538(3) . ?
C39 H39 1.0000 . ?
C39 C44 1.537(3) . ?
C39 C40 1.546(3) . ?
C1 C2 1.446(3) . ?
C1 C6 1.361(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.545(3) . ?
C21 C26 1.543(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(3) . ?
C11 C10 1.533(3) . ?
C15 H15 1.0000 . ?
C15 C20 1.537(3) . ?
C15 C16 1.538(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.536(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.537(3) . ?
C33 C38 1.535(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.532(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.535(3) . ?
C35 C36 1.522(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.537(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.532(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.525(3) . ?
C17 C18 1.525(3) . ?
C5 C6 1.434(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.532(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.539(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.538(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.532(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C6 H6 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.532(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.529(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.529(3) . ?
C27 H27 1.0000 . ?
C27 C32 1.534(3) . ?
C27 C28 1.541(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.528(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.529(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.540(3) . ?
C31 C30 1.516(5) . ?
C3 C4 1.481(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.527(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.532(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 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
P2 Pd1 P1 169.088(18) . . ?
O3 Pd1 P1 87.99(4) . . ?
O3 Pd1 P2 89.15(4) . . ?
C1 Pd1 P1 91.12(6) . . ?
C1 Pd1 P2 91.47(6) . . ?
C1 Pd1 O3 178.31(8) . . ?
C9 P1 Pd1 108.55(7) . . ?
C9 P1 C21 103.06(9) . . ?
C21 P1 Pd1 117.08(7) . . ?
C15 P1 Pd1 113.13(7) . . ?
C15 P1 C9 102.82(9) . . ?
C15 P1 C21 110.67(9) . . ?
C39 P2 Pd1 117.27(7) . . ?
C33 P2 Pd1 110.76(7) . . ?
C33 P2 C39 111.35(10) . . ?
C33 P2 C27 104.59(10) . . ?
C27 P2 Pd1 109.65(7) . . ?
C27 P2 C39 102.12(10) . . ?
C3 O1 C5 121.44(18) . . ?
C7 O3 Pd1 122.54(14) . . ?
P1 C9 H9 106.9 . . ?
C14 C9 P1 109.96(14) . . ?
C14 C9 H9 106.9 . . ?
C14 C9 C10 109.75(17) . . ?
C10 C9 P1 115.99(15) . . ?
C10 C9 H9 106.9 . . ?
P2 C39 H39 104.4 . . ?
C44 C39 P2 113.67(15) . . ?
C44 C39 H39 104.4 . . ?
C44 C39 C40 109.42(18) . . ?
C40 C39 P2 118.90(16) . . ?
C40 C39 H39 104.4 . . ?
C2 C1 Pd1 118.34(16) . . ?
C6 C1 Pd1 124.71(17) . . ?
C6 C1 C2 116.9(2) . . ?
P1 C21 H21 105.4 . . ?
C22 C21 P1 118.29(14) . . ?
C22 C21 H21 105.4 . . ?
C26 C21 P1 112.12(15) . . ?
C26 C21 H21 105.4 . . ?
C26 C21 C22 109.20(17) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C12 C11 C10 111.48(18) . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
P1 C15 H15 105.0 . . ?
C20 C15 P1 115.11(14) . . ?
C20 C15 H15 105.0 . . ?
C20 C15 C16 111.40(17) . . ?
C16 C15 P1 114.19(14) . . ?
C16 C15 H15 105.0 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.79(18) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C9 C14 H14A 109.4 . . ?
C9 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 C9 111.02(18) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
P2 C33 H33 105.2 . . ?
C34 C33 P2 116.32(14) . . ?
C34 C33 H33 105.2 . . ?
C38 C33 P2 113.22(14) . . ?
C38 C33 H33 105.2 . . ?
C38 C33 C34 110.46(16) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 C9 109.23(18) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C15 C20 H20A 109.7 . . ?
C15 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 C15 110.05(17) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H35A C35 H35B 107.9 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C36 C35 C34 111.67(18) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.33(18) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 C21 110.58(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C18 C17 C16 111.47(19) . . ?
O1 C5 C6 116.2(2) . . ?
O2 C5 O1 116.6(2) . . ?
O2 C5 C6 127.2(2) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 C20 110.97(18) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C39 C44 H44A 109.7 . . ?
C39 C44 H44B 109.7 . . ?
C39 C44 C43 109.9(2) . . ?
H44A C44 H44B 108.2 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C35 C34 C33 109.85(17) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 C39 109.4(2) . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.25(19) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 C15 110.28(17) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C1 C6 C5 123.2(2) . . ?
C1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C17 C18 C19 111.12(19) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C37 C38 C33 110.55(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 C36 111.36(18) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C12 C13 C14 111.30(18) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C24 C25 C26 110.64(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
P2 C27 H27 107.3 . . ?
C32 C27 P2 114.20(16) . . ?
C32 C27 H27 107.3 . . ?
C32 C27 C28 110.3(2) . . ?
C28 C27 P2 110.27(16) . . ?
C28 C27 H27 107.3 . . ?
O3 C7 C8 113.6(2) . . ?
O4 C7 O3 127.2(2) . . ?
O4 C7 C8 119.2(2) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 C25 110.21(19) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 C22 111.88(19) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C42 C43 C44 110.7(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.6(2) . . ?
O1 C3 C4 112.7(2) . . ?
C2 C3 O1 120.9(2) . . ?
C2 C3 C4 126.4(2) . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C40 112.8(2) . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C27 C32 C31 110.0(2) . . ?
C27 C32 H32A 109.7 . . ?
C27 C32 H32B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.5(2) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 C43 111.4(2) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 111.8(2) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C31 C30 C29 111.1(2) . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.590(13)
2 0.410(13)

# start Validation Reply Form
_vrf_PLAT230_solve_a             
;
PROBLEM: Hirshfeld Test Diff for    O1       --C3       .        7.7 s.u.  
RESPONSE: Carbon 3 is vibrating under the influence of a wagging methyl group
;
_vrf_STRVA01_solve_a             
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: The structure is modelled as a racemic twin so Flack parameter is not relevant.

;
_vrf_PLAT094_solve_a             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.29 Report
RESPONSE: The structure is that of a heavy-palladium-containing structure, leading to large Fourier features commensurate with the present of a heavy atom, and the resulting ratio is not unusual.
;
_vrf_PLAT220_solve_a             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.9 Ratio 
RESPONSE: This structure shows a mixture of well-ordered, tightly packed groups with small vibrational parameters, and a few more loosely packed, vibrating groups with anisotropic elipsiods with similar anisotropic U parmeters. This mixture of ordered and less-ordered sections of the molecule is responsible for the range of Ueq.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_solve_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1989739'
loop_
_audit_author_name
_audit_author_address
'William A. Sabbers'
;Temple University 
United States of America
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_solve_a             
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        3.2 Ratio
RESPONSE: This structure shows a mixture of well-ordered, tightly packed groups with small vibrational parameters, and a few more loosely packed, vibrating groups with anisotropic elipsiods with similar anisotropic U parmeters. This mixture of ordered and less-ordered sections of the molecule is responsible for the range of Ueq.
;
_vrf_PLAT241_solve_a             
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        C22 Check
RESPONSE: C22 is adjacent to a disorder cyclohexyl group. 
;
_vrf_PLAT329_solve_a             
;
PROBLEM: Carbon Atom Hybridisation Unclear for ..........       C25A Check
RESPONSE: Hybridisation is the right connectivity but the alert arises because of the disorder of the cyclohexyl ring
;
_vrf_PLAT410_solve_a             
;
PROBLEM: Short Intra H...H Contact  H15B     ..H22      .       1.95 Ang.
RESPONSE: Close contact because of modelling a discorded cyclohexyl ring. 
;
_vrf_PLAT911_solve_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         35 Report
RESPONSE: Some reflections were omitted due to crystal quality 
;
_vrf_PLAT934_solve_a             
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check
RESPONSE: Due in part to crystal quality. 
;
_vrf_PLAT971_solve_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.75A   From C50             1.63 eA-3
RESPONSE: This large residual density was caused by heavily disordered toluene solvent molecule. 
;
_vrf_PLAT977_solve_a             
;
PROBLEM: Check Negative Difference Density on H24C             -0.34 eA-3
RESPONSE: The negative difference density was cause by the disorder of a cyclohexyl ring 
;
# Added during the CSD deposition process: Wednesday 11 March 2020 01:32 PM
# end Validation Reply Form

_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H73.98 O4 P2 Pd, C7 H8'
_chemical_formula_sum            'C54 H81.98 O4 P2 Pd'
_chemical_formula_weight         963.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5548(9)
_cell_length_b                   13.7277(10)
_cell_length_c                   14.8809(10)
_cell_angle_alpha                67.8780(10)
_cell_angle_beta                 74.0210(10)
_cell_angle_gamma                86.400(2)
_cell_volume                     2463.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.945
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0426 before and 0.0358 after correction. The Ratio of minimum to maximum transmission is 0.9325. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52734
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.964
_diffrn_reflns_theta_min         1.535
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10331
_reflns_number_total             11753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11753
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+3.0638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-C54 = C53A-C54A
 0.01 with sigma of 1.5
 C54-C53 = C53A-C54A
 0.02 with sigma of 2.5
 C48-C53 = C49A-C53A
 0.02 with sigma of 2.5
3. Rigid bond restraints
 C54, C53, C48, C49, C50, C51, C52, C54A, C53A, C48A, C49A, C50A, C51A, C52A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C25A, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C25A \\sim C25: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C54 \\sim C53 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C54A
\\sim C53A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25A) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Sof(H24C)=Sof(H24D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(1)
 Sof(H27C)=Sof(H27D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(2)
 Sof(H27A)=Sof(H27B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(2)
 Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(3)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=FVAR(3)
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C53A)=Sof(C52A)=Sof(H52A)=
 Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(H50A)=Sof(C49A)=Sof(H49A)=Sof(C48A)=
 Sof(H48A)=1-FVAR(4)
 Sof(C53)=Sof(C52)=Sof(H52)=Sof(C51)=Sof(H51)=Sof(C50)=Sof(H50)=Sof(C49)=
 Sof(H49)=Sof(C48)=Sof(H48)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C34(H34), C10(H10), C16(H16), C40(H40), C28(H28), C22(H22)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C36(H36A,H36B), C35(H35A,H35B), C11(H11A,H11B), C19(H19A,
 H19B), C18(H18A,H18B), C17(H17A,H17B), C41(H41A,H41B), C12(H12A,H12B),
 C39(H39A,H39B), C38(H38A,H38B), C33(H33A,H33B), C29(H29A,H29B), C42(H42A,H42B),
  C21(H21A,H21B), C43(H43A,H43B), C30(H30A,H30B), C45(H45A,H45B), C37(H37A,
 H37B), C27(H27A,H27B), C27(H27C,H27D), C13(H13A,H13B), C15(H15A,H15B),
 C31(H31A,H31B), C44(H44A,H44B), C32(H32A,H32B), C14(H14A,H14B), C26(H26A,H26B),
  C24(H24A,H24B), C24(H24C,H24D), C25(H25A,H25B), C23(H23A,H23B), C23A(H23C,
 H23D), C26A(H26C,H26D), C25A(H25C,H25D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C8(H8), C52(H52), C51(H51), C50(H50),
 C49(H49), C48(H48), C52A(H52A), C51A(H51A), C50A(H50A), C49A(H49A), C48A(H48A)
6.d Fitted hexagon refined as free rotating group:
 C53(C52,C51,C50,C49,C48), C53A(C52A,C51A,C50A,C49A,C48A)
6.e Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.71215(2) 0.29481(2) 0.32520(2) 0.01391(5) Uani 1 1 d . . . . .
P1 P 0.88254(4) 0.31451(4) 0.33308(4) 0.01542(10) Uani 1 1 d . . . . .
P2 P 0.55506(4) 0.30934(4) 0.28067(4) 0.01605(11) Uani 1 1 d . . . . .
O1 O 0.74916(11) 0.18271(11) 0.25332(11) 0.0179(3) Uani 1 1 d . . . . .
O4 O 0.68823(14) 0.49417(13) 0.34417(14) 0.0306(4) Uani 1 1 d . . . . .
O3 O 0.83898(14) -0.11990(13) 0.36908(15) 0.0335(4) Uani 1 1 d . . . . .
O2 O 0.79780(15) -0.11932(15) 0.52326(15) 0.0384(5) Uani 1 1 d . . . . .
C20 C 1.03971(16) 0.48289(16) 0.23749(16) 0.0183(4) Uani 1 1 d . . . . .
H20A H 1.084503 0.451286 0.191846 0.022 Uiso 1 1 calc R . . . .
H20B H 1.058314 0.455604 0.302157 0.022 Uiso 1 1 calc R . . . .
C36 C 0.49811(18) -0.01160(18) 0.35255(18) 0.0250(5) Uani 1 1 d . . . . .
H36A H 0.564475 -0.019620 0.307627 0.030 Uiso 1 1 calc R . . . .
H36B H 0.486125 -0.072854 0.417157 0.030 Uiso 1 1 calc R . . . .
C46 C 0.67150(16) 0.39994(18) 0.38791(17) 0.0209(4) Uani 1 1 d . . . . .
C35 C 0.50377(17) 0.08949(17) 0.37187(16) 0.0203(4) Uani 1 1 d . . . . .
H35A H 0.562023 0.087706 0.400474 0.024 Uiso 1 1 calc R . . . .
H35B H 0.439772 0.094707 0.421358 0.024 Uiso 1 1 calc R . . . .
C34 C 0.51815(16) 0.18589(16) 0.27295(16) 0.0175(4) Uani 1 1 d . . . . .
H34 H 0.579263 0.170942 0.225056 0.021 Uiso 1 1 calc R . . . .
C10 C 0.97177(15) 0.22389(17) 0.28846(16) 0.0181(4) Uani 1 1 d . . . . .
H10 H 0.934379 0.153442 0.322170 0.022 Uiso 1 1 calc R . . . .
C16 C 0.92724(16) 0.45275(16) 0.25571(16) 0.0173(4) Uani 1 1 d . . . . .
H16 H 0.887115 0.494181 0.295121 0.021 Uiso 1 1 calc R . . . .
C40 C 0.58022(16) 0.40570(17) 0.14906(16) 0.0191(4) Uani 1 1 d . . . . .
H40 H 0.516163 0.408309 0.127432 0.023 Uiso 1 1 calc R . . . .
C11 C 0.99127(16) 0.25046(17) 0.17489(16) 0.0201(4) Uani 1 1 d . . . . .
H11A H 0.924838 0.259311 0.157736 0.024 Uiso 1 1 calc R . . . .
H11B H 1.032256 0.317746 0.136670 0.024 Uiso 1 1 calc R . . . .
C19 C 1.02565(18) 0.64818(18) 0.09133(18) 0.0251(5) Uani 1 1 d . . . . .
H19A H 1.071758 0.622487 0.041442 0.030 Uiso 1 1 calc R . . . .
H19B H 1.033657 0.725945 0.064062 0.030 Uiso 1 1 calc R . . . .
C18 C 0.91388(19) 0.61509(18) 0.10801(18) 0.0261(5) Uani 1 1 d . . . . .
H18A H 0.867299 0.646500 0.152840 0.031 Uiso 1 1 calc R . . . .
H18B H 0.896655 0.641726 0.042672 0.031 Uiso 1 1 calc R . . . .
C1 C 0.77072(15) 0.08664(16) 0.29469(16) 0.0175(4) Uani 1 1 d . . . . .
C17 C 0.89808(18) 0.49520(18) 0.15535(17) 0.0238(5) Uani 1 1 d . . . . .
H17A H 0.941226 0.463847 0.108650 0.029 Uiso 1 1 calc R . . . .
H17B H 0.825327 0.475159 0.167382 0.029 Uiso 1 1 calc R . . . .
C28 C 0.44363(16) 0.36182(17) 0.34971(16) 0.0194(4) Uani 1 1 d . . . . .
H28 H 0.471859 0.422025 0.358796 0.023 Uiso 1 1 calc R . . . .
C41 C 0.66665(17) 0.37268(18) 0.07651(16) 0.0227(4) Uani 1 1 d . . . . .
H41A H 0.730596 0.366407 0.097779 0.027 Uiso 1 1 calc R . . . .
H41B H 0.648083 0.302990 0.078842 0.027 Uiso 1 1 calc R . . . .
C5 C 0.80753(16) 0.02705(17) 0.22882(18) 0.0218(4) Uani 1 1 d . . . . .
C12 C 1.04885(17) 0.16295(18) 0.14439(18) 0.0230(4) Uani 1 1 d . . . . .
H12A H 1.004903 0.097352 0.177798 0.028 Uiso 1 1 calc R . . . .
H12B H 1.063086 0.183254 0.070604 0.028 Uiso 1 1 calc R . . . .
C39 C 0.42855(17) 0.18866(18) 0.22764(18) 0.0228(4) Uani 1 1 d . . . . .
H39A H 0.363247 0.195267 0.274797 0.027 Uiso 1 1 calc R . . . .
H39B H 0.438371 0.250452 0.163642 0.027 Uiso 1 1 calc R . . . .
C38 C 0.42344(18) 0.08779(19) 0.20805(18) 0.0262(5) Uani 1 1 d . . . . .
H38A H 0.364424 0.089233 0.180539 0.031 Uiso 1 1 calc R . . . .
H38B H 0.486842 0.084314 0.157026 0.031 Uiso 1 1 calc R . . . .
C33 C 0.39437(17) 0.28229(18) 0.45683(17) 0.0235(5) Uani 1 1 d . . . . .
H33A H 0.358484 0.224022 0.452869 0.028 Uiso 1 1 calc R . . . .
H33B H 0.448536 0.252136 0.491142 0.028 Uiso 1 1 calc R . . . .
C29 C 0.35868(18) 0.4068(2) 0.29706(19) 0.0270(5) Uani 1 1 d . . . . .
H29A H 0.389475 0.458552 0.228320 0.032 Uiso 1 1 calc R . . . .
H29B H 0.323691 0.349314 0.290991 0.032 Uiso 1 1 calc R . . . .
C42 C 0.68491(18) 0.45353(19) -0.03127(17) 0.0258(5) Uani 1 1 d . . . . .
H42A H 0.742516 0.432027 -0.076434 0.031 Uiso 1 1 calc R . . . .
H42B H 0.622745 0.455115 -0.054366 0.031 Uiso 1 1 calc R . . . .
C21 C 1.05570(17) 0.60316(17) 0.19015(17) 0.0213(4) Uani 1 1 d . . . . .
H21A H 1.013708 0.634005 0.237811 0.026 Uiso 1 1 calc R . . . .
H21B H 1.128752 0.622653 0.177479 0.026 Uiso 1 1 calc R . . . .
C2 C 0.76410(16) 0.03414(17) 0.39568(17) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.734997 0.068912 0.440634 0.025 Uiso 1 1 calc R . . . .
C43 C 0.70979(18) 0.5633(2) -0.03832(18) 0.0288(5) Uani 1 1 d . . . . .
H43A H 0.775754 0.563614 -0.021943 0.035 Uiso 1 1 calc R . . . .
H43B H 0.717555 0.614043 -0.108156 0.035 Uiso 1 1 calc R . . . .
C30 C 0.28047(18) 0.4602(2) 0.3573(2) 0.0302(5) Uani 1 1 d . . . . .
H30A H 0.314522 0.521484 0.358123 0.036 Uiso 1 1 calc R . . . .
H30B H 0.224878 0.486310 0.324022 0.036 Uiso 1 1 calc R . . . .
C6 C 0.81393(19) 0.0697(2) 0.12581(19) 0.0299(5) Uani 1 1 d . . . . .
H6 H 0.790364 0.138112 0.096911 0.036 Uiso 1 1 calc R . . . .
C45 C 0.60401(18) 0.51687(18) 0.14228(17) 0.0238(5) Uani 1 1 d . . . . .
H45A H 0.544973 0.538673 0.185811 0.029 Uiso 1 1 calc R . . . .
H45B H 0.664642 0.515464 0.167552 0.029 Uiso 1 1 calc R . . . .
C37 C 0.41190(19) -0.00991(19) 0.30409(19) 0.0274(5) Uani 1 1 d . . . . .
H37A H 0.413379 -0.073726 0.287891 0.033 Uiso 1 1 calc R . . . .
H37B H 0.344743 -0.010698 0.352364 0.033 Uiso 1 1 calc R . . . .
C47 C 0.61343(18) 0.3563(2) 0.49917(18) 0.0274(5) Uani 1 1 d . . . . .
H47A H 0.541656 0.375853 0.507195 0.041 Uiso 1 1 calc GR . . . .
H47B H 0.645034 0.385388 0.536027 0.041 Uiso 1 1 calc GR . . . .
H47C H 0.616179 0.279380 0.525961 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.8513(2) 0.18694(17) 0.53555(17) 0.0248(5) Uani 1 1 d . . . . .
H27A H 0.873943 0.129899 0.510090 0.030 Uiso 0.725(10) 1 calc R . P A 1
H27B H 0.775793 0.190353 0.547671 0.030 Uiso 0.725(10) 1 calc R . P A 1
H27C H 0.900354 0.131235 0.531427 0.030 Uiso 0.275(10) 1 calc R . P A 2
H27D H 0.791655 0.172519 0.515402 0.030 Uiso 0.275(10) 1 calc R . P A 2
C13 C 1.14948(18) 0.14276(19) 0.17343(19) 0.0273(5) Uani 1 1 d . . . . .
H13A H 1.197041 0.205315 0.133657 0.033 Uiso 1 1 calc R . . . .
H13B H 1.181903 0.082302 0.157741 0.033 Uiso 1 1 calc R . . . .
C4 C 0.84196(18) -0.07361(19) 0.2695(2) 0.0295(5) Uani 1 1 d . . . . .
C15 C 1.07422(17) 0.20661(19) 0.31633(19) 0.0256(5) Uani 1 1 d . . . . .
H15A H 1.117368 0.272739 0.281709 0.031 Uiso 1 1 calc R . . . .
H15B H 1.061219 0.186833 0.389934 0.031 Uiso 1 1 calc R . . . .
C3 C 0.79844(18) -0.06898(18) 0.43593(19) 0.0265(5) Uani 1 1 d . . . . .
C31 C 0.23412(19) 0.3844(2) 0.4657(2) 0.0353(6) Uani 1 1 d . . . . .
H31A H 0.187721 0.422680 0.503832 0.042 Uiso 1 1 calc R . . . .
H31B H 0.192964 0.327532 0.465384 0.042 Uiso 1 1 calc R . . . .
C44 C 0.62530(19) 0.59731(19) 0.03394(18) 0.0278(5) Uani 1 1 d . . . . .
H44A H 0.561578 0.605996 0.011981 0.033 Uiso 1 1 calc R . . . .
H44B H 0.645886 0.666281 0.031734 0.033 Uiso 1 1 calc R . . . .
C32 C 0.31791(19) 0.3366(2) 0.51742(19) 0.0304(5) Uani 1 1 d . . . . .
H32A H 0.286414 0.284838 0.585951 0.036 Uiso 1 1 calc R . . . .
H32B H 0.354521 0.392678 0.524062 0.036 Uiso 1 1 calc R . . . .
C7 C 0.8543(3) 0.0128(3) 0.0661(2) 0.0464(7) Uani 1 1 d . . . . .
H7 H 0.858861 0.041970 -0.003841 0.056 Uiso 1 1 calc R . . . .
C14 C 1.13077(18) 0.1194(2) 0.2853(2) 0.0287(5) Uani 1 1 d . . . . .
H14A H 1.197555 0.110766 0.301695 0.034 Uiso 1 1 calc R . . . .
H14B H 1.089826 0.052235 0.324610 0.034 Uiso 1 1 calc R . . . .
C22 C 0.9035(3) 0.29275(19) 0.45658(19) 0.0376(7) Uani 1 1 d . . . . .
H22 H 0.978722 0.281550 0.446847 0.045 Uiso 1 1 calc R . . B 1
C26 C 0.8799(4) 0.1630(3) 0.6354(2) 0.0252(11) Uani 0.725(10) 1 d . . P A 1
H26A H 0.840460 0.099129 0.687998 0.030 Uiso 0.725(10) 1 calc R . P A 1
H26B H 0.953938 0.149094 0.625305 0.030 Uiso 0.725(10) 1 calc R . P A 1
C24 C 0.9188(2) 0.3495(3) 0.5924(2) 0.0409(7) Uani 1 1 d . . . . .
H24A H 0.992652 0.334535 0.579864 0.049 Uiso 0.720(10) 1 calc R . P C 1
H24B H 0.907921 0.408390 0.616631 0.049 Uiso 0.720(10) 1 calc R . P C 1
H24C H 0.851630 0.382916 0.598036 0.049 Uiso 0.270(7) 1 calc R . P C 2
H24D H 0.967141 0.387854 0.608019 0.049 Uiso 0.270(7) 1 calc R . P C 2
C9 C 0.8827(2) -0.1307(2) 0.2094(3) 0.0471(8) Uani 1 1 d . . . . .
H9 H 0.906556 -0.199095 0.237638 0.056 Uiso 1 1 calc R . . . .
C8 C 0.8883(3) -0.0871(3) 0.1087(3) 0.0550(9) Uani 1 1 d . . . . .
H8 H 0.915872 -0.126125 0.067307 0.066 Uiso 1 1 calc R . . . .
C25 C 0.8569(3) 0.2548(3) 0.6702(2) 0.0245(10) Uani 0.720(10) 1 d . U P A 1
H25A H 0.782881 0.268705 0.681017 0.029 Uiso 0.720(10) 1 calc R . P C 1
H25B H 0.874112 0.237473 0.734844 0.029 Uiso 0.720(10) 1 calc R . P C 1
C23 C 0.8859(2) 0.3819(2) 0.4907(2) 0.0194(8) Uani 0.730(7) 1 d . . P C 1
H23A H 0.812406 0.398633 0.502406 0.023 Uiso 0.730(7) 1 calc R . P C 1
H23B H 0.927056 0.445050 0.438589 0.023 Uiso 0.730(7) 1 calc R . P C 1
C53 C 0.5467(3) 0.1901(4) 0.8800(3) 0.0791(10) Uani 0.764(4) 1 d D U P D 1
C52 C 0.5450(3) 0.2712(3) 0.7897(3) 0.0780(10) Uani 0.764(4) 1 d G U P D 1
H52 H 0.602385 0.319636 0.753003 0.094 Uiso 0.764(4) 1 calc R . P D 1
C51 C 0.4594(4) 0.2814(3) 0.7531(3) 0.0950(13) Uani 0.764(4) 1 d G U P D 1
H51 H 0.458258 0.336846 0.691454 0.114 Uiso 0.764(4) 1 calc R . P D 1
C50 C 0.3755(3) 0.2105(4) 0.8069(4) 0.1087(15) Uani 0.764(4) 1 d G U P D 1
H50 H 0.316999 0.217513 0.781868 0.130 Uiso 0.764(4) 1 calc R . P D 1
C49 C 0.3772(3) 0.1294(4) 0.8971(4) 0.1119(15) Uani 0.764(4) 1 d G U P D 1
H49 H 0.319866 0.080970 0.933834 0.134 Uiso 0.764(4) 1 calc R . P D 1
C48 C 0.4628(4) 0.1192(3) 0.9337(3) 0.0993(13) Uani 0.764(4) 1 d DG U P D 1
H48 H 0.463992 0.063760 0.995386 0.119 Uiso 0.764(4) 1 calc R . P D 1
C54 C 0.6462(6) 0.1782(7) 0.9191(5) 0.0889(13) Uani 0.764(4) 1 d D U P D 1
H54A H 0.687802 0.244398 0.884803 0.133 Uiso 0.764(4) 1 calc GR . P D 1
H54B H 0.686533 0.121450 0.904700 0.133 Uiso 0.764(4) 1 calc GR . P D 1
H54C H 0.625663 0.161530 0.991966 0.133 Uiso 0.764(4) 1 calc GR . P D 1
C23A C 0.9628(6) 0.3396(6) 0.4891(6) 0.017(2) Uani 0.270(7) 1 d . . P C 2
H23C H 0.982665 0.411368 0.437832 0.020 Uiso 0.270(7) 1 calc R . P C 2
H23D H 1.026556 0.300516 0.491117 0.020 Uiso 0.270(7) 1 calc R . P C 2
C26A C 0.8121(8) 0.1747(6) 0.6499(6) 0.017(2) Uani 0.275(10) 1 d . . P A 2
H26C H 0.754021 0.220202 0.660378 0.021 Uiso 0.275(10) 1 calc R . P A 2
H26D H 0.790425 0.100697 0.694415 0.021 Uiso 0.275(10) 1 calc R . P A 2
C25A C 0.9066(7) 0.2099(7) 0.6691(6) 0.019(2) Uani 0.280(10) 1 d . U P A 2
H25C H 0.968243 0.173209 0.646917 0.023 Uiso 0.280(10) 1 calc R . P C 2
H25D H 0.895224 0.197357 0.741292 0.023 Uiso 0.280(10) 1 calc R . P C 2
C54A C 0.6382(18) 0.2455(19) 0.8903(18) 0.0839(17) Uani 0.236(4) 1 d D U P D -1
H54D H 0.652288 0.304247 0.824837 0.126 Uiso 0.236(4) 1 calc GR . P D -1
H54E H 0.702903 0.214602 0.901770 0.126 Uiso 0.236(4) 1 calc GR . P D -1
H54F H 0.604251 0.271332 0.943781 0.126 Uiso 0.236(4) 1 calc GR . P D -1
C53A C 0.5780(11) 0.1738(13) 0.8910(12) 0.0879(14) Uani 0.236(4) 1 d D U P D -1
C52A C 0.5119(12) 0.2299(10) 0.8350(11) 0.0804(14) Uani 0.236(4) 1 d G U P D -1
H52A H 0.520603 0.304286 0.802683 0.096 Uiso 0.236(4) 1 calc R . P D -1
C51A C 0.4329(11) 0.1771(13) 0.8263(11) 0.0918(15) Uani 0.236(4) 1 d G U P D -1
H51A H 0.387695 0.215405 0.788000 0.110 Uiso 0.236(4) 1 calc R . P D -1
C50A C 0.4201(12) 0.0682(13) 0.8735(14) 0.1144(18) Uani 0.236(4) 1 d G U P D -1
H50A H 0.366136 0.032130 0.867572 0.137 Uiso 0.236(4) 1 calc R . P D -1
C49A C 0.4862(15) 0.0121(10) 0.9295(13) 0.1191(19) Uani 0.236(4) 1 d DG U P D
-1
H49A H 0.477484 -0.062266 0.961827 0.143 Uiso 0.236(4) 1 calc R . P D -1
C48A C 0.5652(13) 0.0649(13) 0.9382(11) 0.1058(17) Uani 0.236(4) 1 d G U P D -1
H48A H 0.610393 0.026613 0.976512 0.127 Uiso 0.236(4) 1 calc R . P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3817(5) . ?
Pd1 P2 2.3743(5) . ?
Pd1 O1 2.1475(15) . ?
Pd1 C46 1.972(2) . ?
P1 C10 1.855(2) . ?
P1 C16 1.846(2) . ?
P1 C22 1.847(2) . ?
P2 C34 1.849(2) . ?
P2 C40 1.855(2) . ?
P2 C28 1.850(2) . ?
O1 C1 1.282(3) . ?
O4 C46 1.212(3) . ?
O3 C4 1.365(3) . ?
O3 C3 1.398(3) . ?
O2 C3 1.218(3) . ?
C20 C16 1.528(3) . ?
C20 C21 1.534(3) . ?
C36 C35 1.530(3) . ?
C36 C37 1.528(3) . ?
C46 C47 1.521(3) . ?
C35 C34 1.537(3) . ?
C34 C39 1.535(3) . ?
C10 C11 1.537(3) . ?
C10 C15 1.536(3) . ?
C16 C17 1.538(3) . ?
C40 C41 1.533(3) . ?
C40 C45 1.540(3) . ?
C11 C12 1.535(3) . ?
C19 C18 1.536(3) . ?
C19 C21 1.524(3) . ?
C18 C17 1.529(3) . ?
C1 C5 1.471(3) . ?
C1 C2 1.380(3) . ?
C28 C33 1.541(3) . ?
C28 C29 1.538(3) . ?
C41 C42 1.530(3) . ?
C5 C6 1.399(3) . ?
C5 C4 1.392(3) . ?
C12 C13 1.520(3) . ?
C39 C38 1.528(3) . ?
C38 C37 1.525(3) . ?
C33 C32 1.529(3) . ?
C29 C30 1.530(3) . ?
C42 C43 1.523(4) . ?
C2 C3 1.418(3) . ?
C43 C44 1.523(4) . ?
C30 C31 1.529(4) . ?
C6 C7 1.378(4) . ?
C45 C44 1.531(3) . ?
C27 C22 1.542(3) . ?
C27 C26 1.549(4) . ?
C27 C26A 1.582(8) . ?
C13 C14 1.521(4) . ?
C4 C9 1.386(4) . ?
C15 C14 1.530(3) . ?
C31 C32 1.523(4) . ?
C7 C8 1.387(5) . ?
C22 C23 1.476(4) . ?
C22 C23A 1.344(7) . ?
C26 C25 1.519(5) . ?
C24 C25 1.484(4) . ?
C24 C23 1.590(4) . ?
C24 C23A 1.543(8) . ?
C24 C25A 1.815(9) . ?
C9 C8 1.370(5) . ?
C53 C52 1.3900 . ?
C53 C48 1.3900 . ?
C53 C54 1.586(8) . ?
C53 C54A 1.57(2) . ?
C53 C53A 0.505(15) . ?
C53 C52A 0.915(16) . ?
C53 C51A 1.968(14) . ?
C53 C48A 1.646(16) . ?
C52 C51 1.3900 . ?
C52 C53A 1.742(17) . ?
C52 C52A 0.745(14) . ?
C52 C51A 1.881(17) . ?
C51 C50 1.3900 . ?
C51 C52A 1.501(16) . ?
C51 C51A 1.428(17) . ?
C50 C49 1.3900 . ?
C50 C51A 0.937(13) . ?
C50 C50A 1.972(19) . ?
C49 C48 1.3900 . ?
C49 C51A 1.102(17) . ?
C49 C50A 1.102(18) . ?
C48 C53A 1.626(15) . ?
C48 C52A 1.678(13) . ?
C48 C51A 1.647(14) . ?
C48 C50A 1.560(15) . ?
C48 C49A 1.504(15) . ?
C48 C48A 1.539(15) . ?
C54 C54A 0.87(2) . ?
C54 C53A 1.128(14) . ?
C54 C48A 1.85(2) . ?
C26A C25A 1.530(12) . ?
C54A C53A 1.31(3) . ?
C53A C52A 1.3900 . ?
C53A C48A 1.3900 . ?
C52A C51A 1.3900 . ?
C51A C50A 1.3900 . ?
C50A C49A 1.3900 . ?
C49A C48A 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 166.469(19) . . ?
O1 Pd1 P1 94.92(4) . . ?
O1 Pd1 P2 85.67(4) . . ?
C46 Pd1 P1 88.03(6) . . ?
C46 Pd1 P2 91.14(6) . . ?
C46 Pd1 O1 176.75(7) . . ?
C10 P1 Pd1 112.82(7) . . ?
C16 P1 Pd1 107.43(7) . . ?
C16 P1 C10 110.43(10) . . ?
C16 P1 C22 104.07(10) . . ?
C22 P1 Pd1 118.58(11) . . ?
C22 P1 C10 103.09(12) . . ?
C34 P2 Pd1 111.33(7) . . ?
C34 P2 C40 103.72(10) . . ?
C34 P2 C28 111.00(10) . . ?
C40 P2 Pd1 106.78(7) . . ?
C28 P2 Pd1 119.07(7) . . ?
C28 P2 C40 103.36(10) . . ?
C1 O1 Pd1 126.08(14) . . ?
C4 O3 C3 121.23(18) . . ?
C16 C20 C21 109.38(17) . . ?
C37 C36 C35 111.29(19) . . ?
O4 C46 Pd1 124.91(18) . . ?
O4 C46 C47 119.4(2) . . ?
C47 C46 Pd1 115.65(16) . . ?
C36 C35 C34 110.14(18) . . ?
C35 C34 P2 113.96(15) . . ?
C39 C34 P2 117.45(15) . . ?
C39 C34 C35 109.93(17) . . ?
C11 C10 P1 112.36(14) . . ?
C15 C10 P1 117.65(16) . . ?
C15 C10 C11 109.83(18) . . ?
C20 C16 P1 117.81(14) . . ?
C20 C16 C17 109.91(17) . . ?
C17 C16 P1 113.16(14) . . ?
C41 C40 P2 112.01(15) . . ?
C41 C40 C45 110.69(18) . . ?
C45 C40 P2 111.07(15) . . ?
C12 C11 C10 110.84(18) . . ?
C21 C19 C18 110.48(18) . . ?
C17 C18 C19 110.61(19) . . ?
O1 C1 C5 117.41(19) . . ?
O1 C1 C2 125.9(2) . . ?
C2 C1 C5 116.73(19) . . ?
C18 C17 C16 109.93(18) . . ?
C33 C28 P2 112.52(15) . . ?
C29 C28 P2 117.08(16) . . ?
C29 C28 C33 108.96(18) . . ?
C42 C41 C40 110.59(19) . . ?
C6 C5 C1 122.4(2) . . ?
C4 C5 C1 118.7(2) . . ?
C4 C5 C6 118.8(2) . . ?
C13 C12 C11 111.61(19) . . ?
C38 C39 C34 109.71(18) . . ?
C37 C38 C39 111.61(19) . . ?
C32 C33 C28 110.14(18) . . ?
C30 C29 C28 110.2(2) . . ?
C43 C42 C41 111.7(2) . . ?
C19 C21 C20 111.24(18) . . ?
C1 C2 C3 123.5(2) . . ?
C44 C43 C42 110.98(19) . . ?
C31 C30 C29 111.5(2) . . ?
C7 C6 C5 120.2(3) . . ?
C44 C45 C40 111.69(19) . . ?
C38 C37 C36 110.94(19) . . ?
C22 C27 C26 109.7(2) . . ?
C22 C27 C26A 118.6(3) . . ?
C12 C13 C14 110.45(19) . . ?
O3 C4 C5 122.1(2) . . ?
O3 C4 C9 117.0(2) . . ?
C9 C4 C5 121.0(3) . . ?
C14 C15 C10 110.06(19) . . ?
O3 C3 C2 117.5(2) . . ?
O2 C3 O3 115.1(2) . . ?
O2 C3 C2 127.4(2) . . ?
C32 C31 C30 111.0(2) . . ?
C43 C44 C45 111.7(2) . . ?
C31 C32 C33 110.6(2) . . ?
C6 C7 C8 119.7(3) . . ?
C13 C14 C15 112.4(2) . . ?
C27 C22 P1 110.04(16) . . ?
C23 C22 P1 116.93(19) . . ?
C23 C22 C27 114.9(2) . . ?
C23A C22 P1 135.1(4) . . ?
C23A C22 C27 114.2(4) . . ?
C25 C26 C27 111.0(3) . . ?
C25 C24 C23 109.9(2) . . ?
C23A C24 C25A 97.2(4) . . ?
C8 C9 C4 119.1(3) . . ?
C9 C8 C7 121.2(3) . . ?
C24 C25 C26 109.2(3) . . ?
C22 C23 C24 108.2(2) . . ?
C52 C53 C48 120.0 . . ?
C52 C53 C54 119.2(4) . . ?
C52 C53 C54A 92.1(10) . . ?
C52 C53 C51A 65.5(5) . . ?
C52 C53 C48A 147.5(7) . . ?
C48 C53 C54 120.8(4) . . ?
C48 C53 C54A 144.0(9) . . ?
C48 C53 C51A 55.6(5) . . ?
C48 C53 C48A 60.2(6) . . ?
C54 C53 C51A 167.7(6) . . ?
C54 C53 C48A 69.7(6) . . ?
C54A C53 C54 32.2(8) . . ?
C54A C53 C51A 157.0(11) . . ?
C54A C53 C48A 101.9(11) . . ?
C53A C53 C52 127(2) . . ?
C53A C53 C48 109.0(19) . . ?
C53A C53 C54 20.7(18) . . ?
C53A C53 C54A 52(2) . . ?
C53A C53 C52A 155(3) . . ?
C53A C53 C51A 147(2) . . ?
C53A C53 C48A 51.6(14) . . ?
C52A C53 C52 29.5(9) . . ?
C52A C53 C48 91.1(9) . . ?
C52A C53 C54 147.9(10) . . ?
C52A C53 C54A 117.5(14) . . ?
C52A C53 C51A 39.5(6) . . ?
C52A C53 C48A 138.4(13) . . ?
C48A C53 C51A 100.2(7) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 C53A 13.3(5) . . ?
C53 C52 C51A 72.2(4) . . ?
C51 C52 C53A 132.0(5) . . ?
C51 C52 C51A 49.0(4) . . ?
C53A C52 C51A 83.2(5) . . ?
C52A C52 C53 37.2(13) . . ?
C52A C52 C51 83.5(13) . . ?
C52A C52 C53A 50.3(12) . . ?
C52A C52 C51A 39.6(12) . . ?
C52 C51 C52A 29.6(6) . . ?
C52 C51 C51A 83.7(6) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C52A 90.6(6) . . ?
C50 C51 C51A 38.8(6) . . ?
C51A C51 C52A 56.6(5) . . ?
C51 C50 C50A 111.0(5) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 C50A 32.9(5) . . ?
C51A C50 C51 72.8(11) . . ?
C51A C50 C49 52.2(10) . . ?
C51A C50 C50A 39.9(10) . . ?
C50 C49 C48 120.0 . . ?
C51A C49 C50 42.2(7) . . ?
C51A C49 C48 81.8(7) . . ?
C51A C49 C50A 78.2(10) . . ?
C50A C49 C50 104.0(10) . . ?
C50A C49 C48 76.6(8) . . ?
C53 C48 C53A 17.1(6) . . ?
C53 C48 C52A 33.0(6) . . ?
C53 C48 C51A 80.3(6) . . ?
C53 C48 C50A 116.9(6) . . ?
C53 C48 C49A 111.7(7) . . ?
C53 C48 C48A 68.2(7) . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C53A 135.8(6) . . ?
C49 C48 C52A 87.1(6) . . ?
C49 C48 C51A 41.5(6) . . ?
C49 C48 C50A 43.4(7) . . ?
C49 C48 C49A 94.4(8) . . ?
C49 C48 C48A 145.3(8) . . ?
C53A C48 C52A 49.7(4) . . ?
C53A C48 C51A 94.7(6) . . ?
C51A C48 C52A 49.4(4) . . ?
C50A C48 C53A 121.5(7) . . ?
C50A C48 C52A 96.0(7) . . ?
C50A C48 C51A 51.3(4) . . ?
C49A C48 C53A 100.5(8) . . ?
C49A C48 C52A 121.6(7) . . ?
C49A C48 C51A 99.5(8) . . ?
C49A C48 C50A 53.9(5) . . ?
C49A C48 C48A 54.3(5) . . ?
C48A C48 C53A 52.0(5) . . ?
C48A C48 C52A 96.8(7) . . ?
C48A C48 C51A 121.5(7) . . ?
C48A C48 C50A 101.9(8) . . ?
C53 C54 C48A 56.7(5) . . ?
C54A C54 C53 72.6(18) . . ?
C54A C54 C53A 80.9(19) . . ?
C54A C54 C48A 129.3(19) . . ?
C53A C54 C53 9.1(9) . . ?
C53A C54 C48A 48.6(8) . . ?
C22 C23A C24 118.6(5) . . ?
C25A C26A C27 103.0(6) . . ?
C26A C25A C24 102.0(6) . . ?
C54 C54A C53 75.2(18) . . ?
C54 C54A C53A 58.0(17) . . ?
C53A C54A C53 17.5(8) . . ?
C53 C53A C52 39.4(16) . . ?
C53 C53A C48 53.9(15) . . ?
C53 C53A C54 150(3) . . ?
C53 C53A C54A 111(3) . . ?
C53 C53A C52A 15.9(18) . . ?
C53 C53A C48A 111.8(16) . . ?
C48 C53A C52 91.2(7) . . ?
C54 C53A C52 125.6(12) . . ?
C54 C53A C48 139.4(14) . . ?
C54 C53A C54A 41.1(11) . . ?
C54 C53A C52A 146.2(13) . . ?
C54 C53A C48A 93.8(13) . . ?
C54A C53A C52 87.3(15) . . ?
C54A C53A C48 145.9(16) . . ?
C54A C53A C52A 105.2(16) . . ?
C54A C53A C48A 134.7(16) . . ?
C52A C53A C52 24.4(6) . . ?
C52A C53A C48 67.1(5) . . ?
C52A C53A C48A 120.0 . . ?
C48A C53A C52 136.8(6) . . ?
C48A C53A C48 60.8(5) . . ?
C53 C52A C51 170.2(15) . . ?
C53 C52A C48 55.9(7) . . ?
C53 C52A C53A 8.7(10) . . ?
C53 C52A C51A 115.7(9) . . ?
C52 C52A C53 113.3(19) . . ?
C52 C52A C51 66.9(11) . . ?
C52 C52A C48 165.8(17) . . ?
C52 C52A C53A 105.4(16) . . ?
C52 C52A C51A 120.5(17) . . ?
C51 C52A C48 121.9(10) . . ?
C53A C52A C51 164.5(9) . . ?
C53A C52A C48 63.2(5) . . ?
C53A C52A C51A 120.0 . . ?
C51A C52A C51 59.1(9) . . ?
C51A C52A C48 64.1(5) . . ?
C52 C51A C53 42.3(3) . . ?
C51 C51A C53 88.8(8) . . ?
C51 C51A C52 47.3(5) . . ?
C51 C51A C48 129.3(11) . . ?
C50 C51A C53 143.8(15) . . ?
C50 C51A C52 113.1(13) . . ?
C50 C51A C51 68.4(9) . . ?
C50 C51A C49 85.6(12) . . ?
C50 C51A C48 135.6(14) . . ?
C50 C51A C52A 123.1(15) . . ?
C50 C51A C50A 114.4(15) . . ?
C49 C51A C53 99.4(9) . . ?
C49 C51A C52 135.9(12) . . ?
C49 C51A C51 143.9(13) . . ?
C49 C51A C48 56.7(6) . . ?
C49 C51A C52A 116.5(10) . . ?
C49 C51A C50A 50.9(10) . . ?
C48 C51A C53 44.1(3) . . ?
C48 C51A C52 85.8(7) . . ?
C52A C51A C53 24.8(4) . . ?
C52A C51A C52 20.0(6) . . ?
C52A C51A C51 64.3(9) . . ?
C52A C51A C48 66.5(5) . . ?
C52A C51A C50A 120.0 . . ?
C50A C51A C53 95.5(4) . . ?
C50A C51A C52 132.5(6) . . ?
C50A C51A C51 163.6(9) . . ?
C50A C51A C48 61.2(6) . . ?
C49 C50A C50 43.2(7) . . ?
C49 C50A C48 60.0(7) . . ?
C49 C50A C51A 50.9(9) . . ?
C49 C50A C49A 116.5(10) . . ?
C48 C50A C50 85.1(7) . . ?
C51A C50A C50 25.6(6) . . ?
C51A C50A C48 67.6(5) . . ?
C49A C50A C50 143.9(6) . . ?
C49A C50A C48 61.0(6) . . ?
C49A C50A C51A 120.0 . . ?
C50A C49A C48 65.1(6) . . ?
C50A C49A C48A 120.0 . . ?
C48A C49A C48 64.1(6) . . ?
C53 C48A C54 53.6(6) . . ?
C48 C48A C53 51.6(4) . . ?
C48 C48A C54 99.3(9) . . ?
C53A C48A C53 16.5(5) . . ?
C53A C48A C48 67.2(5) . . ?
C53A C48A C54 37.5(7) . . ?
C49A C48A C53 104.0(5) . . ?
C49A C48A C48 61.6(6) . . ?
C49A C48A C54 157.5(7) . . ?
C49A C48A C53A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
