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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_1a_mm10bis
_database_code_depnum_ccdc_archive 'CCDC 1884584'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_audit_creation_date             2018-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H74 O8 P2 Pd2, C7 H8'
_chemical_formula_sum            'C63 H82 O8 P2 Pd2'
_chemical_formula_weight         1242.02
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   12.7552(6)
_cell_length_b                   11.4178(6)
_cell_length_c                   19.7866(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.144(3)
_cell_angle_gamma                90
_cell_volume                     2836.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.968
_cell_measurement_theta_min      2.411
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0581 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.9073. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25647
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         1.768
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5555
_reflns_number_total             6850
_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       'Bruker Apex suite'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+2.0350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0702

_olex2_refinement_description    
;
1. 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
2. Others
 Fixed Sof: H33A(0.5) H33B(0.5) H33C(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C29(H29), C30(H30),
 C31(H31)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =  -1, Ralpha = 0.060
;
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 0.17942(2) 0.48992(2) 0.31051(2) 0.01295(5) Uani 1 1 d . . . . .
P1 P 0.23365(5) 0.61823(5) 0.39432(3) 0.01168(12) Uani 1 1 d . . . . .
O1 O 0.29622(14) 0.35569(14) 0.33295(8) 0.0209(4) Uani 1 1 d . . . . .
O2 O 0.08178(13) 0.38959(14) 0.23365(9) 0.0217(4) Uani 1 1 d . . . . .
O3 O 0.12246(14) 1.00593(14) 0.34095(8) 0.0217(4) Uani 1 1 d . . . . .
O4 O 0.06321(13) 0.75426(13) 0.51620(8) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.07129(18) 0.61231(19) 0.31267(11) 0.0143(4) Uani 1 1 d . . . . .
C2 C -0.02976(19) 0.6287(2) 0.27330(12) 0.0183(5) Uani 1 1 d . . . . .
H2 H -0.057712 0.575474 0.237782 0.022 Uiso 1 1 calc R . . . .
C3 C -0.08805(18) 0.7253(2) 0.28774(12) 0.0197(5) Uani 1 1 d . . . . .
H3 H -0.157621 0.736763 0.262158 0.024 Uiso 1 1 calc R . . . .
C4 C -0.04802(18) 0.8058(2) 0.33834(12) 0.0167(5) Uani 1 1 d . . . . .
H4 H -0.090131 0.871533 0.345965 0.020 Uiso 1 1 calc R . . . .
C5 C 0.05295(18) 0.79203(19) 0.37822(11) 0.0127(4) Uani 1 1 d . . . . .
C6 C 0.10911(17) 0.69248(19) 0.36481(11) 0.0121(4) Uani 1 1 d . . . . .
C7 C 0.09810(18) 0.88120(19) 0.43028(11) 0.0136(4) Uani 1 1 d . . . . .
C8 C 0.13542(18) 0.9885(2) 0.41012(12) 0.0168(5) Uani 1 1 d . . . . .
C9 C 0.1836(2) 1.0694(2) 0.45881(13) 0.0238(5) Uani 1 1 d . . . . .
H9 H 0.209849 1.141685 0.444812 0.029 Uiso 1 1 calc R . . . .
C10 C 0.1924(2) 1.0427(2) 0.52740(14) 0.0263(6) Uani 1 1 d . . . . .
H10 H 0.225744 1.097404 0.560524 0.032 Uiso 1 1 calc R . . . .
C11 C 0.1541(2) 0.9386(2) 0.54974(13) 0.0219(5) Uani 1 1 d . . . . .
H11 H 0.160770 0.921921 0.597346 0.026 Uiso 1 1 calc R . . . .
C12 C 0.10559(18) 0.85903(19) 0.50055(12) 0.0152(5) Uani 1 1 d . . . . .
C13 C 0.1647(2) 1.1116(2) 0.31797(14) 0.0291(6) Uani 1 1 d . . . . .
H13A H 0.241082 1.116282 0.336493 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.128239 1.178971 0.333955 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.153811 1.111987 0.267691 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.0630(2) 0.7325(2) 0.58717(12) 0.0218(5) Uani 1 1 d . . . . .
H14A H 0.136498 0.727257 0.611849 0.033 Uiso 1 1 calc GR . . . .
H14B H 0.025919 0.658664 0.592146 0.033 Uiso 1 1 calc GR . . . .
H14C H 0.026316 0.796686 0.606265 0.033 Uiso 1 1 calc GR . . . .
C15 C 0.35101(17) 0.71092(19) 0.39549(11) 0.0124(4) Uani 1 1 d . . . . .
H15 H 0.412956 0.656880 0.396464 0.015 Uiso 1 1 calc R . . . .
C16 C 0.34229(19) 0.7828(2) 0.32939(11) 0.0170(5) Uani 1 1 d . . . . .
H16A H 0.280179 0.835887 0.325469 0.020 Uiso 1 1 calc R . . . .
H16B H 0.330609 0.729363 0.289343 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4433(2) 0.8550(2) 0.32860(12) 0.0223(5) Uani 1 1 d . . . . .
H17A H 0.503320 0.801472 0.325586 0.027 Uiso 1 1 calc R . . . .
H17B H 0.432547 0.905674 0.287344 0.027 Uiso 1 1 calc R . . . .
C18 C 0.4717(2) 0.9311(2) 0.39244(12) 0.0206(5) Uani 1 1 d . . . . .
H18A H 0.415829 0.991199 0.392863 0.025 Uiso 1 1 calc R . . . .
H18B H 0.539968 0.971871 0.391608 0.025 Uiso 1 1 calc R . . . .
C19 C 0.48150(19) 0.8559(2) 0.45707(12) 0.0172(5) Uani 1 1 d . . . . .
H19A H 0.540373 0.799061 0.458002 0.021 Uiso 1 1 calc R . . . .
H19B H 0.498558 0.906397 0.498207 0.021 Uiso 1 1 calc R . . . .
C20 C 0.37801(18) 0.79017(19) 0.45880(11) 0.0153(5) Uani 1 1 d . . . . .
H20A H 0.319515 0.846900 0.459520 0.018 Uiso 1 1 calc R . . . .
H20B H 0.385518 0.742103 0.501014 0.018 Uiso 1 1 calc R . . . .
C21 C 0.24212(17) 0.56066(19) 0.48181(11) 0.0132(4) Uani 1 1 d . . . . .
H21 H 0.237712 0.627974 0.513526 0.016 Uiso 1 1 calc R . . . .
C22 C 0.34897(17) 0.4977(2) 0.50513(11) 0.0162(4) Uani 1 1 d . . . . .
H22A H 0.355747 0.431858 0.473614 0.019 Uiso 1 1 calc R . . . .
H22B H 0.408440 0.552805 0.503681 0.019 Uiso 1 1 calc R . . . .
C23 C 0.35498(19) 0.4513(2) 0.57813(12) 0.0198(5) Uani 1 1 d . . . . .
H23A H 0.423617 0.410172 0.592577 0.024 Uiso 1 1 calc R . . . .
H23B H 0.352204 0.517787 0.609856 0.024 Uiso 1 1 calc R . . . .
C24 C 0.2639(2) 0.3677(2) 0.58265(13) 0.0222(5) Uani 1 1 d . . . . .
H24A H 0.268059 0.341702 0.630781 0.027 Uiso 1 1 calc R . . . .
H24B H 0.270367 0.297635 0.554168 0.027 Uiso 1 1 calc R . . . .
C25 C 0.15661(19) 0.4267(2) 0.55790(13) 0.0205(5) Uani 1 1 d . . . . .
H25A H 0.098820 0.368738 0.557735 0.025 Uiso 1 1 calc R . . . .
H25B H 0.146241 0.490287 0.590086 0.025 Uiso 1 1 calc R . . . .
C26 C 0.15002(18) 0.4771(2) 0.48619(12) 0.0175(5) Uani 1 1 d . . . . .
H26A H 0.081756 0.519477 0.473182 0.021 Uiso 1 1 calc R . . . .
H26B H 0.151087 0.412221 0.453105 0.021 Uiso 1 1 calc R . . . .
C27 C 0.11468(19) 0.3438(2) 0.18397(12) 0.0174(5) Uani 1 1 d . . . . .
C28 C 0.0367(2) 0.2627(2) 0.13857(13) 0.0234(5) Uani 1 1 d . . . . .
H28A H 0.061747 0.248938 0.095184 0.035 Uiso 1 1 calc GR . . . .
H28B H -0.033860 0.299350 0.129215 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.032263 0.187970 0.162220 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.250000 0.9777(4) 0.750000 0.0349(10) Uani 1 2 d S T P . .
H29 H 0.249999 1.060894 0.749999 0.042 Uiso 1 2 calc RS T P . .
C30 C 0.3430(2) 0.9169(3) 0.74843(14) 0.0333(7) Uani 1 1 d . . . . .
H30 H 0.407340 0.958396 0.747448 0.040 Uiso 1 1 calc R . . . .
C31 C 0.3429(2) 0.7963(3) 0.74828(13) 0.0304(6) Uani 1 1 d . . . . .
H31 H 0.407323 0.755366 0.746975 0.037 Uiso 1 1 calc R . . . .
C32 C 0.250000 0.7333(3) 0.750000 0.0294(9) Uani 1 2 d S T P . .
C33 C 0.250000 0.6033(4) 0.750000 0.0476(13) Uani 1 2 d S T P . .
H33A H 0.306840 0.574695 0.726796 0.071 Uiso 0.5 1 calc GR . . A -1
H33B H 0.181104 0.574695 0.725771 0.071 Uiso 0.5 1 calc GR . . A -1
H33C H 0.262056 0.574695 0.797434 0.071 Uiso 0.5 1 calc GR . . 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 Pd1 3.2394(4) 2 ?
Pd1 P1 2.2295(6) . ?
Pd1 O1 2.1290(16) . ?
Pd1 O2 2.1234(15) . ?
Pd1 C1 1.969(2) . ?
P1 C6 1.805(2) . ?
P1 C15 1.830(2) . ?
P1 C21 1.837(2) . ?
O1 C27 1.247(3) 2 ?
O2 C27 1.249(3) . ?
O3 C8 1.364(3) . ?
O3 C13 1.428(3) . ?
O4 C12 1.370(3) . ?
O4 C14 1.427(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.394(3) . ?
C5 C7 1.490(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.376(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.394(3) . ?
C15 C16 1.531(3) . ?
C15 C20 1.534(3) . ?
C16 C17 1.532(3) . ?
C17 C18 1.524(3) . ?
C18 C19 1.527(3) . ?
C19 C20 1.524(3) . ?
C21 C22 1.538(3) . ?
C21 C26 1.528(3) . ?
C22 C23 1.528(3) . ?
C23 C24 1.518(3) . ?
C24 C25 1.527(3) . ?
C25 C26 1.520(3) . ?
C27 C28 1.529(3) . ?
C29 C30 1.380(4) . ?
C29 C30 1.380(4) 2_556 ?
C30 C31 1.377(4) . ?
C31 C32 1.391(3) . ?
C32 C33 1.485(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Pd1 114.193(17) . 2 ?
O1 Pd1 Pd1 72.22(5) . 2 ?
O1 Pd1 P1 101.76(5) . . ?
O2 Pd1 Pd1 78.63(5) . 2 ?
O2 Pd1 P1 162.40(5) . . ?
O2 Pd1 O1 93.53(6) . . ?
C1 Pd1 Pd1 119.91(7) . 2 ?
C1 Pd1 P1 69.16(6) . . ?
C1 Pd1 O1 166.76(8) . . ?
C1 Pd1 O2 94.23(8) . . ?
C6 P1 Pd1 85.86(7) . . ?
C6 P1 C15 113.82(10) . . ?
C6 P1 C21 112.05(10) . . ?
C15 P1 Pd1 122.36(8) . . ?
C15 P1 C21 106.43(10) . . ?
C21 P1 Pd1 115.15(7) . . ?
C27 O1 Pd1 131.24(16) 2 . ?
C27 O2 Pd1 123.59(16) . . ?
C8 O3 C13 117.19(19) . . ?
C12 O4 C14 116.34(18) . . ?
C2 C1 Pd1 131.64(17) . . ?
C2 C1 C6 119.2(2) . . ?
C6 C1 Pd1 109.16(15) . . ?
C3 C2 C1 117.9(2) . . ?
C2 C3 C4 122.2(2) . . ?
C3 C4 C5 121.2(2) . . ?
C4 C5 C7 121.3(2) . . ?
C6 C5 C4 116.0(2) . . ?
C6 C5 C7 122.67(19) . . ?
C1 C6 P1 95.78(15) . . ?
C5 C6 P1 140.73(17) . . ?
C5 C6 C1 123.48(19) . . ?
C8 C7 C5 120.7(2) . . ?
C8 C7 C12 118.4(2) . . ?
C12 C7 C5 120.9(2) . . ?
O3 C8 C7 115.3(2) . . ?
O3 C8 C9 123.8(2) . . ?
C9 C8 C7 120.9(2) . . ?
C10 C9 C8 118.9(2) . . ?
C9 C10 C11 122.2(2) . . ?
C10 C11 C12 118.3(2) . . ?
O4 C12 C7 114.94(19) . . ?
O4 C12 C11 123.7(2) . . ?
C11 C12 C7 121.3(2) . . ?
C16 C15 P1 111.27(15) . . ?
C16 C15 C20 110.70(18) . . ?
C20 C15 P1 114.63(16) . . ?
C15 C16 C17 111.26(18) . . ?
C18 C17 C16 112.1(2) . . ?
C17 C18 C19 110.23(19) . . ?
C20 C19 C18 110.61(19) . . ?
C19 C20 C15 110.05(19) . . ?
C22 C21 P1 110.60(16) . . ?
C26 C21 P1 111.03(14) . . ?
C26 C21 C22 109.90(18) . . ?
C23 C22 C21 109.88(19) . . ?
C24 C23 C22 111.24(19) . . ?
C23 C24 C25 110.84(19) . . ?
C26 C25 C24 111.4(2) . . ?
C25 C26 C21 111.89(18) . . ?
O1 C27 O2 127.9(2) 2 . ?
O1 C27 C28 115.9(2) 2 . ?
O2 C27 C28 116.2(2) . . ?
C30 C29 C30 119.6(4) . 2_556 ?
C31 C30 C29 120.1(3) . . ?
C30 C31 C32 121.2(3) . . ?
C31 C32 C31 117.8(4) . 2_556 ?
C31 C32 C33 121.12(18) . . ?
C31 C32 C33 121.12(18) 2_556 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C6 C1 1.28(13) . . . . ?
Pd1 P1 C6 C5 -177.7(3) . . . . ?
Pd1 P1 C15 C16 55.67(18) . . . . ?
Pd1 P1 C15 C20 -177.76(12) . . . . ?
Pd1 P1 C21 C22 83.82(15) . . . . ?
Pd1 P1 C21 C26 -38.46(18) . . . . ?
Pd1 O2 C27 O1 -6.6(3) . . . 2 ?
Pd1 O2 C27 C28 172.94(15) . . . . ?
Pd1 C1 C2 C3 179.77(18) . . . . ?
Pd1 C1 C6 P1 -1.53(16) . . . . ?
Pd1 C1 C6 C5 177.72(18) . . . . ?
P1 C15 C16 C17 -176.75(16) . . . . ?
P1 C15 C20 C19 175.55(15) . . . . ?
P1 C21 C22 C23 179.56(15) . . . . ?
P1 C21 C26 C25 178.97(17) . . . . ?
O3 C8 C9 C10 179.9(2) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C2 C1 C6 P1 177.96(19) . . . . ?
C2 C1 C6 C5 -2.8(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C5 C7 177.1(2) . . . . ?
C4 C5 C6 P1 -178.1(2) . . . . ?
C4 C5 C6 C1 3.1(3) . . . . ?
C4 C5 C7 C8 -74.3(3) . . . . ?
C4 C5 C7 C12 106.6(3) . . . . ?
C5 C7 C8 O3 3.0(3) . . . . ?
C5 C7 C8 C9 -176.1(2) . . . . ?
C5 C7 C12 O4 -3.6(3) . . . . ?
C5 C7 C12 C11 175.7(2) . . . . ?
C6 P1 C15 C16 -45.08(19) . . . . ?
C6 P1 C15 C20 81.49(17) . . . . ?
C6 P1 C21 C22 179.80(14) . . . . ?
C6 P1 C21 C26 57.52(18) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C7 C8 103.8(3) . . . . ?
C6 C5 C7 C12 -75.3(3) . . . . ?
C7 C5 C6 P1 3.7(4) . . . . ?
C7 C5 C6 C1 -175.1(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C7 C12 O4 177.30(19) . . . . ?
C8 C7 C12 C11 -3.4(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 O4 -178.9(2) . . . . ?
C10 C11 C12 C7 1.9(4) . . . . ?
C12 C7 C8 O3 -177.9(2) . . . . ?
C12 C7 C8 C9 3.0(3) . . . . ?
C13 O3 C8 C7 -176.6(2) . . . . ?
C13 O3 C8 C9 2.5(3) . . . . ?
C14 O4 C12 C7 -175.8(2) . . . . ?
C14 O4 C12 C11 4.9(3) . . . . ?
C15 P1 C6 C1 124.97(15) . . . . ?
C15 P1 C6 C5 -54.0(3) . . . . ?
C15 P1 C21 C22 -55.19(17) . . . . ?
C15 P1 C21 C26 -177.47(16) . . . . ?
C15 C16 C17 C18 -53.8(3) . . . . ?
C16 C15 C20 C19 -57.6(2) . . . . ?
C16 C17 C18 C19 55.2(3) . . . . ?
C17 C18 C19 C20 -58.1(3) . . . . ?
C18 C19 C20 C15 59.5(2) . . . . ?
C20 C15 C16 C17 54.5(3) . . . . ?
C21 P1 C6 C1 -114.21(15) . . . . ?
C21 P1 C6 C5 66.8(3) . . . . ?
C21 P1 C15 C16 -168.99(16) . . . . ?
C21 P1 C15 C20 -42.42(18) . . . . ?
C21 C22 C23 C24 58.5(3) . . . . ?
C22 C21 C26 C25 56.3(3) . . . . ?
C22 C23 C24 C25 -56.7(3) . . . . ?
C23 C24 C25 C26 54.4(3) . . . . ?
C24 C25 C26 C21 -54.8(3) . . . . ?
C26 C21 C22 C23 -57.5(2) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C29 C30 C31 0.14(19) 2_556 . . . ?
C30 C31 C32 C31 0.15(19) . . . 2_556 ?
C30 C31 C32 C33 -179.86(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_mm25
_database_code_depnum_ccdc_archive 'CCDC 1884585'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H68 Cl2 O4 P2 Pd2'
_chemical_formula_sum            'C52 H68 Cl2 O4 P2 Pd2'
_chemical_formula_weight         1102.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.3085(2)
_cell_length_b                   10.5148(3)
_cell_length_c                   13.9103(3)
_cell_angle_alpha                74.2420(10)
_cell_angle_beta                 72.2210(10)
_cell_angle_gamma                69.1100(10)
_cell_volume                     1190.83(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.911
_cell_measurement_theta_min      2.385
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0441 before and 0.0279 after correction. The Ratio of minimum to maximum transmission is 0.8741. 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    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.313
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.911
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5374
_reflns_number_total             5702
_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       'Bruker Apex suite'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.073
_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)+(0.0233P)²+1.0620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0518
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C15(H15), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.51944(2) 0.07573(2) 0.09276(2) 0.01023(4) Uani 1 1 d . . . . .
Cl1 Cl 0.30735(4) 0.03440(4) 0.05224(3) 0.01564(8) Uani 1 1 d . . . . .
P1 P 0.67130(5) 0.13474(4) 0.15981(3) 0.01038(8) Uani 1 1 d . . . . .
O1 O 0.58438(15) 0.13700(12) 0.47074(9) 0.0183(2) Uani 1 1 d . . . . .
O2 O 0.47159(16) 0.55664(13) 0.24199(10) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.39061(19) 0.17362(16) 0.20876(12) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.22795(19) 0.21488(17) 0.24835(12) 0.0146(3) Uani 1 1 d . . . . .
H2 H 0.160827 0.188055 0.225601 0.017 Uiso 1 1 calc R . . . .
C3 C 0.16878(19) 0.29749(18) 0.32301(13) 0.0170(3) Uani 1 1 d . . . . .
H3 H 0.060471 0.325036 0.350935 0.020 Uiso 1 1 calc R . . . .
C4 C 0.26757(19) 0.34017(17) 0.35714(12) 0.0155(3) Uani 1 1 d . . . . .
H4 H 0.223588 0.397281 0.405917 0.019 Uiso 1 1 calc R . . . .
C5 C 0.43240(19) 0.29831(16) 0.31906(12) 0.0126(3) Uani 1 1 d . . . . .
C6 C 0.49020(18) 0.21293(16) 0.24562(12) 0.0119(3) Uani 1 1 d . . . . .
C7 C 0.53564(18) 0.34640(17) 0.35537(12) 0.0137(3) Uani 1 1 d . . . . .
C8 C 0.61134(19) 0.26255(17) 0.43365(13) 0.0155(3) Uani 1 1 d . . . . .
C9 C 0.7059(2) 0.30775(18) 0.46961(13) 0.0188(3) Uani 1 1 d . . . . .
H9 H 0.756622 0.251243 0.521133 0.023 Uiso 1 1 calc R . . . .
C10 C 0.7226(2) 0.43775(19) 0.42727(14) 0.0206(3) Uani 1 1 d . . . . .
H10 H 0.785281 0.468364 0.451189 0.025 Uiso 1 1 calc R . . . .
C11 C 0.6491(2) 0.52441(18) 0.35016(14) 0.0200(3) Uani 1 1 d . . . . .
H11 H 0.662874 0.611446 0.322324 0.024 Uiso 1 1 calc R . . . .
C12 C 0.5539(2) 0.47870(17) 0.31503(13) 0.0166(3) Uani 1 1 d . . . . .
C13 C 0.6602(2) 0.04727(19) 0.55011(13) 0.0203(3) Uani 1 1 d . . . . .
H13A H 0.772465 0.030607 0.526476 0.030 Uiso 1 1 calc GR . . . .
H13B H 0.636431 -0.039002 0.567567 0.030 Uiso 1 1 calc GR . . . .
H13C H 0.622668 0.089936 0.609612 0.030 Uiso 1 1 calc GR . . . .
C14 C 0.4880(2) 0.69165(18) 0.19714(15) 0.0255(4) Uani 1 1 d . . . . .
H14A H 0.424477 0.735488 0.147446 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.596776 0.683991 0.164038 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.453625 0.746153 0.249799 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.81524(18) -0.01035(16) 0.22068(12) 0.0128(3) Uani 1 1 d . . . . .
H15 H 0.884489 -0.062606 0.166536 0.015 Uiso 1 1 calc R . . . .
C16 C 0.73601(19) -0.11050(17) 0.30251(13) 0.0157(3) Uani 1 1 d . . . . .
H16A H 0.670601 -0.136871 0.273544 0.019 Uiso 1 1 calc R . . . .
H16B H 0.668115 -0.064567 0.359274 0.019 Uiso 1 1 calc R . . . .
C17 C 0.8592(2) -0.24062(18) 0.34228(14) 0.0212(4) Uani 1 1 d . . . . .
H17A H 0.805497 -0.298183 0.397965 0.025 Uiso 1 1 calc R . . . .
H17B H 0.916954 -0.293232 0.287575 0.025 Uiso 1 1 calc R . . . .
C18 C 0.9755(2) -0.20615(19) 0.38034(14) 0.0224(4) Uani 1 1 d . . . . .
H18A H 1.058394 -0.290311 0.396712 0.027 Uiso 1 1 calc R . . . .
H18B H 0.921075 -0.168464 0.442675 0.027 Uiso 1 1 calc R . . . .
C19 C 1.0495(2) -0.10162(19) 0.30001(14) 0.0215(4) Uani 1 1 d . . . . .
H19A H 1.116666 -0.144455 0.241637 0.026 Uiso 1 1 calc R . . . .
H19B H 1.115292 -0.075935 0.329120 0.026 Uiso 1 1 calc R . . . .
C20 C 0.92420(19) 0.02892(17) 0.26336(13) 0.0162(3) Uani 1 1 d . . . . .
H20A H 0.975360 0.090909 0.210376 0.019 Uiso 1 1 calc R . . . .
H20B H 0.862397 0.076736 0.320203 0.019 Uiso 1 1 calc R . . . .
C21 C 0.77466(18) 0.26187(16) 0.08568(12) 0.0130(3) Uani 1 1 d . . . . .
H21 H 0.814967 0.286897 0.133079 0.016 Uiso 1 1 calc R . . . .
C22 C 0.91675(19) 0.20112(17) 0.00279(12) 0.0147(3) Uani 1 1 d . . . . .
H22A H 0.986618 0.117804 0.034215 0.018 Uiso 1 1 calc R . . . .
H22B H 0.880469 0.176471 -0.046050 0.018 Uiso 1 1 calc R . . . .
C23 C 1.0069(2) 0.30726(18) -0.05319(13) 0.0188(3) Uani 1 1 d . . . . .
H23A H 1.051627 0.324908 -0.005395 0.023 Uiso 1 1 calc R . . . .
H23B H 1.093272 0.269648 -0.107664 0.023 Uiso 1 1 calc R . . . .
C24 C 0.8988(2) 0.44277(19) -0.09872(15) 0.0239(4) Uani 1 1 d . . . . .
H24A H 0.956968 0.509932 -0.128869 0.029 Uiso 1 1 calc R . . . .
H24B H 0.864993 0.427283 -0.152871 0.029 Uiso 1 1 calc R . . . .
C25 C 0.7544(2) 0.50044(18) -0.01770(15) 0.0236(4) Uani 1 1 d . . . . .
H25A H 0.684798 0.583068 -0.049983 0.028 Uiso 1 1 calc R . . . .
H25B H 0.787401 0.526318 0.032143 0.028 Uiso 1 1 calc R . . . .
C26 C 0.6644(2) 0.39421(17) 0.03737(14) 0.0176(3) Uani 1 1 d . . . . .
H26A H 0.575269 0.432239 0.090295 0.021 Uiso 1 1 calc R . . . .
H26B H 0.624236 0.373243 -0.011265 0.021 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 Cl1 2.4143(4) . ?
Pd1 Cl1 2.4413(4) 2_655 ?
Pd1 P1 2.2356(4) . ?
Pd1 C1 1.9853(15) . ?
P1 C6 1.8051(16) . ?
P1 C15 1.8366(16) . ?
P1 C21 1.8272(16) . ?
O1 C8 1.363(2) . ?
O1 C13 1.429(2) . ?
O2 C12 1.366(2) . ?
O2 C14 1.429(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.404(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(2) . ?
C5 C6 1.399(2) . ?
C5 C7 1.489(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.402(2) . ?
C8 C9 1.395(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.529(2) . ?
C15 C20 1.533(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.533(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.523(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.528(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.531(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C22 1.534(2) . ?
C21 C26 1.528(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.534(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.523(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.519(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.532(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

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
Cl1 Pd1 Cl1 86.343(13) . 2_655 ?
P1 Pd1 Cl1 106.962(14) . 2_655 ?
P1 Pd1 Cl1 166.693(14) . . ?
C1 Pd1 Cl1 97.70(5) . . ?
C1 Pd1 Cl1 175.45(5) . 2_655 ?
C1 Pd1 P1 69.02(5) . . ?
Pd1 Cl1 Pd1 93.657(13) . 2_655 ?
C6 P1 Pd1 86.11(5) . . ?
C6 P1 C15 115.85(7) . . ?
C6 P1 C21 111.16(7) . . ?
C15 P1 Pd1 115.51(5) . . ?
C21 P1 Pd1 121.07(5) . . ?
C21 P1 C15 106.38(7) . . ?
C8 O1 C13 117.14(13) . . ?
C12 O2 C14 117.64(14) . . ?
C2 C1 Pd1 130.83(12) . . ?
C2 C1 C6 120.13(14) . . ?
C6 C1 Pd1 108.79(11) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.97(14) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.79(15) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.15(15) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C7 120.37(14) . . ?
C6 C5 C4 116.31(14) . . ?
C6 C5 C7 123.31(14) . . ?
C1 C6 P1 96.00(11) . . ?
C5 C6 P1 141.07(12) . . ?
C5 C6 C1 122.59(14) . . ?
C8 C7 C5 120.63(14) . . ?
C8 C7 C12 118.60(14) . . ?
C12 C7 C5 120.71(14) . . ?
O1 C8 C7 115.08(14) . . ?
O1 C8 C9 123.84(15) . . ?
C9 C8 C7 121.08(15) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.68(16) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.12(16) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.83(16) . . ?
C12 C11 H11 120.6 . . ?
O2 C12 C7 115.35(14) . . ?
O2 C12 C11 123.99(15) . . ?
C11 C12 C7 120.66(16) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 106.0 . . ?
C16 C15 P1 111.77(11) . . ?
C16 C15 H15 106.0 . . ?
C16 C15 C20 110.46(13) . . ?
C20 C15 P1 115.93(11) . . ?
C20 C15 H15 106.0 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.18(13) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.27(14) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.58(14) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 112.03(14) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C15 C20 H20A 109.7 . . ?
C15 C20 H20B 109.7 . . ?
C19 C20 C15 109.90(14) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
P1 C21 H21 107.7 . . ?
C22 C21 P1 111.43(11) . . ?
C22 C21 H21 107.7 . . ?
C26 C21 P1 112.01(11) . . ?
C26 C21 H21 107.7 . . ?
C26 C21 C22 110.22(13) . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 110.03(13) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.29(14) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.48(15) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.35(15) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C21 C26 C25 109.76(14) . . ?
C21 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C6 C1 2.13(9) . . . . ?
Pd1 P1 C6 C5 -170.66(19) . . . . ?
Pd1 P1 C15 C16 -54.41(12) . . . . ?
Pd1 P1 C15 C20 177.80(10) . . . . ?
Pd1 P1 C21 C22 -73.97(12) . . . . ?
Pd1 P1 C21 C26 50.03(13) . . . . ?
Pd1 C1 C2 C3 -172.23(12) . . . . ?
Pd1 C1 C6 P1 -2.53(11) . . . . ?
Pd1 C1 C6 C5 172.10(12) . . . . ?
P1 C15 C16 C17 172.33(11) . . . . ?
P1 C15 C20 C19 -173.39(12) . . . . ?
P1 C21 C22 C23 -176.33(11) . . . . ?
P1 C21 C26 C25 176.28(12) . . . . ?
O1 C8 C9 C10 -179.02(16) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C1 C6 P1 -177.35(13) . . . . ?
C2 C1 C6 C5 -2.7(2) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C3 C4 C5 C7 179.19(15) . . . . ?
C4 C5 C6 P1 173.38(15) . . . . ?
C4 C5 C6 C1 1.9(2) . . . . ?
C4 C5 C7 C8 97.25(19) . . . . ?
C4 C5 C7 C12 -80.1(2) . . . . ?
C5 C7 C8 O1 0.9(2) . . . . ?
C5 C7 C8 C9 -178.75(15) . . . . ?
C5 C7 C12 O2 -0.1(2) . . . . ?
C5 C7 C12 C11 179.12(15) . . . . ?
C6 P1 C15 C16 44.08(13) . . . . ?
C6 P1 C15 C20 -83.71(13) . . . . ?
C6 P1 C21 C22 -172.50(11) . . . . ?
C6 P1 C21 C26 -48.50(13) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C6 C5 C7 C8 -83.9(2) . . . . ?
C6 C5 C7 C12 98.81(19) . . . . ?
C7 C5 C6 P1 -5.5(3) . . . . ?
C7 C5 C6 C1 -177.02(15) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C7 C12 O2 -177.43(15) . . . . ?
C8 C7 C12 C11 1.8(2) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 O2 177.75(16) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C12 C7 C8 O1 178.28(14) . . . . ?
C12 C7 C8 C9 -1.4(2) . . . . ?
C13 O1 C8 C7 179.47(14) . . . . ?
C13 O1 C8 C9 -0.9(2) . . . . ?
C14 O2 C12 C7 -179.04(15) . . . . ?
C14 O2 C12 C11 1.8(3) . . . . ?
C15 P1 C6 C1 -114.40(11) . . . . ?
C15 P1 C6 C5 72.8(2) . . . . ?
C15 P1 C21 C22 60.55(12) . . . . ?
C15 P1 C21 C26 -175.45(11) . . . . ?
C15 C16 C17 C18 54.01(19) . . . . ?
C16 C15 C20 C19 58.18(18) . . . . ?
C16 C17 C18 C19 -52.0(2) . . . . ?
C17 C18 C19 C20 53.8(2) . . . . ?
C18 C19 C20 C15 -56.82(19) . . . . ?
C20 C15 C16 C17 -57.01(17) . . . . ?
C21 P1 C6 C1 124.03(10) . . . . ?
C21 P1 C6 C5 -48.8(2) . . . . ?
C21 P1 C15 C16 168.18(11) . . . . ?
C21 P1 C15 C20 40.39(13) . . . . ?
C21 C22 C23 C24 -56.20(19) . . . . ?
C22 C21 C26 C25 -59.05(18) . . . . ?
C22 C23 C24 C25 54.6(2) . . . . ?
C23 C24 C25 C26 -55.2(2) . . . . ?
C24 C25 C26 C21 57.3(2) . . . . ?
C26 C21 C22 C23 58.67(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4a_cm4
_database_code_depnum_ccdc_archive 'CCDC 1884586'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_audit_creation_date             2018-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H92 O4 P3 Pd2, 2(F3 P0.5)'
_chemical_formula_sum            'C64 H92 F6 O4 P4 Pd2'
_chemical_formula_weight         1376.05
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   28.2770(6)
_cell_length_b                   10.8401(2)
_cell_length_c                   41.2461(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.0020(10)
_cell_angle_gamma                90
_cell_volume                     12519.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.873
_cell_measurement_theta_min      2.203
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0751 before and 0.0525 after correction. The Ratio of minimum to maximum transmission is 0.9088. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.441
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            56350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.935
_diffrn_reflns_theta_min         1.994
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11635
_reflns_number_total             14958
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         14958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+29.8210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          
;
The occupancy of counterion containing PF6 was fixed at 0.5 due to symmetry
in the crystal lattice.
;
_olex2_refinement_description    
;
1. 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
2. Others
 Fixed Sof: P4(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C21(H21), C27(H27), C33(H33), C53(H53), C59(H59)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
  C63(H63A,H63B), C64(H64A,H64B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C40(H40),
 C41(H41), C42(H42), C43(H43), C47(H47), C48(H48), C49(H49)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.45487(2) 0.56063(2) 0.37509(2) 0.01078(6) Uani 1 1 d . . . . .
Pd2 Pd 0.54136(2) 0.55149(2) 0.35894(2) 0.01167(6) Uani 1 1 d . . . . .
P1 P 0.38185(3) 0.57173(7) 0.39221(2) 0.01056(15) Uani 1 1 d . . . . .
P2 P 0.52087(3) 0.50737(7) 0.40843(2) 0.01198(15) Uani 1 1 d . . . . .
P3 P 0.62246(3) 0.54946(7) 0.35358(2) 0.01176(15) Uani 1 1 d . . . . .
O1 O 0.42026(7) 0.80727(19) 0.33384(5) 0.0153(4) Uani 1 1 d . . . . .
O2 O 0.40789(7) 0.38382(19) 0.31267(5) 0.0170(5) Uani 1 1 d . . . . .
O3 O 0.76663(7) 0.47252(19) 0.31416(5) 0.0168(5) Uani 1 1 d . . . . .
O4 O 0.63535(8) 0.7127(2) 0.27293(6) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.44299(10) 0.7040(3) 0.32584(7) 0.0135(6) Uani 1 1 d . . . . .
C2 C 0.41513(10) 0.5942(3) 0.32509(7) 0.0121(6) Uani 1 1 d . . . . .
C3 C 0.43647(10) 0.4846(3) 0.31444(7) 0.0149(6) Uani 1 1 d . . . . .
C4 C 0.48251(11) 0.4851(3) 0.30532(7) 0.0169(6) Uani 1 1 d . . . . .
H4 H 0.496265 0.410291 0.299081 0.020 Uiso 1 1 calc R . . . .
C5 C 0.50802(11) 0.5949(3) 0.30542(8) 0.0186(7) Uani 1 1 d . . . . .
H5 H 0.538429 0.595908 0.298110 0.022 Uiso 1 1 calc R . . . .
C6 C 0.48878(11) 0.7041(3) 0.31632(7) 0.0175(6) Uani 1 1 d . . . . .
H6 H 0.506779 0.778332 0.317257 0.021 Uiso 1 1 calc R . . . .
C7 C 0.44891(12) 0.9146(3) 0.34193(9) 0.0247(8) Uani 1 1 d . . . . .
H7A H 0.460751 0.945629 0.322239 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.476015 0.893317 0.358466 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.429593 0.978448 0.350627 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.42801(12) 0.2685(3) 0.30402(9) 0.0239(7) Uani 1 1 d . . . . .
H8A H 0.436065 0.273883 0.281710 0.036 Uiso 1 1 calc GR . . . .
H8B H 0.404727 0.202275 0.305150 0.036 Uiso 1 1 calc GR . . . .
H8C H 0.456962 0.250948 0.319310 0.036 Uiso 1 1 calc GR . . . .
C9 C 0.36201(10) 0.6042(3) 0.32550(7) 0.0116(6) Uani 1 1 d . . . . .
C10 C 0.33232(10) 0.6172(3) 0.29565(8) 0.0142(6) Uani 1 1 d . . . . .
H10 H 0.345484 0.610749 0.275751 0.017 Uiso 1 1 calc R . . . .
C11 C 0.28386(11) 0.6394(3) 0.29475(8) 0.0171(6) Uani 1 1 d . . . . .
H11 H 0.264147 0.648908 0.274293 0.020 Uiso 1 1 calc R . . . .
C12 C 0.26404(11) 0.6476(3) 0.32362(8) 0.0173(7) Uani 1 1 d . . . . .
H12 H 0.230977 0.664637 0.323040 0.021 Uiso 1 1 calc R . . . .
C13 C 0.29301(10) 0.6308(3) 0.35337(8) 0.0149(6) Uani 1 1 d . . . . .
H13 H 0.279412 0.635460 0.373138 0.018 Uiso 1 1 calc R . . . .
C14 C 0.34180(10) 0.6072(3) 0.35469(7) 0.0118(6) Uani 1 1 d . . . . .
C15 C 0.37025(10) 0.6859(3) 0.42304(7) 0.0123(6) Uani 1 1 d . . . . .
H15 H 0.335077 0.688147 0.423839 0.015 Uiso 1 1 calc R . . . .
C16 C 0.38617(11) 0.8148(3) 0.41380(8) 0.0151(6) Uani 1 1 d . . . . .
H16A H 0.420262 0.812330 0.410716 0.018 Uiso 1 1 calc R . . . .
H16B H 0.367373 0.840403 0.392821 0.018 Uiso 1 1 calc R . . . .
C17 C 0.37931(12) 0.9091(3) 0.44039(8) 0.0210(7) Uani 1 1 d . . . . .
H17A H 0.391344 0.990446 0.434299 0.025 Uiso 1 1 calc R . . . .
H17B H 0.344818 0.917681 0.441856 0.025 Uiso 1 1 calc R . . . .
C18 C 0.40546(12) 0.8708(3) 0.47359(8) 0.0225(7) Uani 1 1 d . . . . .
H18A H 0.440271 0.868835 0.472745 0.027 Uiso 1 1 calc R . . . .
H18B H 0.399323 0.931974 0.490345 0.027 Uiso 1 1 calc R . . . .
C19 C 0.38873(13) 0.7442(3) 0.48300(8) 0.0239(7) Uani 1 1 d . . . . .
H19A H 0.354553 0.748360 0.485775 0.029 Uiso 1 1 calc R . . . .
H19B H 0.407024 0.718976 0.504187 0.029 Uiso 1 1 calc R . . . .
C20 C 0.39546(12) 0.6482(3) 0.45698(8) 0.0178(7) Uani 1 1 d . . . . .
H20A H 0.382574 0.568041 0.463217 0.021 Uiso 1 1 calc R . . . .
H20B H 0.429993 0.637424 0.456000 0.021 Uiso 1 1 calc R . . . .
C21 C 0.36045(10) 0.4242(3) 0.40671(7) 0.0139(6) Uani 1 1 d . . . . .
H21 H 0.382045 0.403372 0.427292 0.017 Uiso 1 1 calc R . . . .
C22 C 0.30956(11) 0.4221(3) 0.41531(9) 0.0225(7) Uani 1 1 d . . . . .
H22A H 0.286644 0.441159 0.395548 0.027 Uiso 1 1 calc R . . . .
H22B H 0.306201 0.485994 0.431987 0.027 Uiso 1 1 calc R . . . .
C23 C 0.29806(12) 0.2949(3) 0.42861(9) 0.0264(8) Uani 1 1 d . . . . .
H23A H 0.318979 0.279392 0.449517 0.032 Uiso 1 1 calc R . . . .
H23B H 0.264522 0.293692 0.432996 0.032 Uiso 1 1 calc R . . . .
C24 C 0.30537(13) 0.1938(3) 0.40428(9) 0.0307(9) Uani 1 1 d . . . . .
H24A H 0.299211 0.112484 0.413765 0.037 Uiso 1 1 calc R . . . .
H24B H 0.282394 0.204997 0.384085 0.037 Uiso 1 1 calc R . . . .
C25 C 0.35589(13) 0.1971(3) 0.39589(9) 0.0272(8) Uani 1 1 d . . . . .
H25A H 0.359685 0.131793 0.379670 0.033 Uiso 1 1 calc R . . . .
H25B H 0.378717 0.180064 0.415846 0.033 Uiso 1 1 calc R . . . .
C26 C 0.36724(12) 0.3219(3) 0.38197(8) 0.0202(7) Uani 1 1 d . . . . .
H26A H 0.345869 0.336940 0.361221 0.024 Uiso 1 1 calc R . . . .
H26B H 0.400615 0.322464 0.377223 0.024 Uiso 1 1 calc R . . . .
C27 C 0.52491(11) 0.3429(3) 0.42061(7) 0.0143(6) Uani 1 1 d . . . . .
H27 H 0.558007 0.327112 0.431873 0.017 Uiso 1 1 calc R . . . .
C28 C 0.51703(11) 0.2634(3) 0.38953(8) 0.0173(6) Uani 1 1 d . . . . .
H28A H 0.484563 0.278535 0.377808 0.021 Uiso 1 1 calc R . . . .
H28B H 0.540343 0.287392 0.374848 0.021 Uiso 1 1 calc R . . . .
C29 C 0.52272(12) 0.1269(3) 0.39763(9) 0.0225(7) Uani 1 1 d . . . . .
H29A H 0.517581 0.077893 0.377190 0.027 Uiso 1 1 calc R . . . .
H29B H 0.555535 0.110741 0.408615 0.027 Uiso 1 1 calc R . . . .
C30 C 0.48689(12) 0.0883(3) 0.41990(9) 0.0232(7) Uani 1 1 d . . . . .
H30A H 0.491671 0.000153 0.425705 0.028 Uiso 1 1 calc R . . . .
H30B H 0.454116 0.098119 0.408141 0.028 Uiso 1 1 calc R . . . .
C31 C 0.49230(12) 0.1655(3) 0.45105(8) 0.0238(7) Uani 1 1 d . . . . .
H31A H 0.523373 0.146288 0.464296 0.029 Uiso 1 1 calc R . . . .
H31B H 0.466753 0.142846 0.464104 0.029 Uiso 1 1 calc R . . . .
C32 C 0.48966(11) 0.3043(3) 0.44391(8) 0.0187(7) Uani 1 1 d . . . . .
H32A H 0.496942 0.350412 0.464727 0.022 Uiso 1 1 calc R . . . .
H32B H 0.456800 0.326007 0.433998 0.022 Uiso 1 1 calc R . . . .
C33 C 0.54173(10) 0.5974(3) 0.44551(7) 0.0143(6) Uani 1 1 d . . . . .
H33 H 0.519241 0.582256 0.461766 0.017 Uiso 1 1 calc R . . . .
C34 C 0.59217(11) 0.5629(3) 0.46160(8) 0.0163(6) Uani 1 1 d . . . . .
H34A H 0.592597 0.475401 0.468527 0.020 Uiso 1 1 calc R . . . .
H34B H 0.614754 0.572221 0.445448 0.020 Uiso 1 1 calc R . . . .
C35 C 0.60830(12) 0.6444(3) 0.49132(8) 0.0211(7) Uani 1 1 d . . . . .
H35A H 0.587274 0.629858 0.508227 0.025 Uiso 1 1 calc R . . . .
H35B H 0.641275 0.621806 0.500750 0.025 Uiso 1 1 calc R . . . .
C36 C 0.60673(12) 0.7804(3) 0.48209(9) 0.0258(8) Uani 1 1 d . . . . .
H36A H 0.629971 0.796785 0.466740 0.031 Uiso 1 1 calc R . . . .
H36B H 0.615806 0.831050 0.501951 0.031 Uiso 1 1 calc R . . . .
C37 C 0.55631(13) 0.8166(3) 0.46593(9) 0.0278(8) Uani 1 1 d . . . . .
H37A H 0.533790 0.809255 0.482180 0.033 Uiso 1 1 calc R . . . .
H37B H 0.556454 0.903805 0.458784 0.033 Uiso 1 1 calc R . . . .
C38 C 0.53932(11) 0.7352(3) 0.43655(8) 0.0183(7) Uani 1 1 d . . . . .
H38A H 0.559386 0.750772 0.419135 0.022 Uiso 1 1 calc R . . . .
H38B H 0.505989 0.757154 0.427812 0.022 Uiso 1 1 calc R . . . .
C39 C 0.63429(10) 0.4687(3) 0.31603(7) 0.0130(6) Uani 1 1 d . . . . .
C40 C 0.60654(11) 0.3616(3) 0.31115(8) 0.0187(7) Uani 1 1 d . . . . .
H40 H 0.581470 0.349632 0.323954 0.022 Uiso 1 1 calc R . . . .
C41 C 0.61421(11) 0.2723(3) 0.28836(9) 0.0227(7) Uani 1 1 d . . . . .
H41 H 0.595180 0.199725 0.286056 0.027 Uiso 1 1 calc R . . . .
C42 C 0.64976(11) 0.2899(3) 0.26908(8) 0.0213(7) Uani 1 1 d . . . . .
H42 H 0.655889 0.229079 0.253620 0.026 Uiso 1 1 calc R . . . .
C43 C 0.67637(11) 0.3974(3) 0.27256(8) 0.0182(7) Uani 1 1 d . . . . .
H43 H 0.700181 0.410256 0.258772 0.022 Uiso 1 1 calc R . . . .
C44 C 0.66948(10) 0.4875(3) 0.29559(7) 0.0147(6) Uani 1 1 d . . . . .
C45 C 0.70117(10) 0.5981(3) 0.29620(7) 0.0139(6) Uani 1 1 d . . . . .
C46 C 0.75063(11) 0.5882(3) 0.30587(7) 0.0153(6) Uani 1 1 d . . . . .
C47 C 0.77993(12) 0.6912(3) 0.30683(8) 0.0203(7) Uani 1 1 d . . . . .
H47 H 0.813153 0.684369 0.314290 0.024 Uiso 1 1 calc R . . . .
C48 C 0.76015(13) 0.8041(3) 0.29678(9) 0.0260(8) Uani 1 1 d . . . . .
H48 H 0.780016 0.875160 0.298255 0.031 Uiso 1 1 calc R . . . .
C49 C 0.71257(13) 0.8161(3) 0.28473(8) 0.0238(7) Uani 1 1 d . . . . .
H49 H 0.699948 0.893241 0.276704 0.029 Uiso 1 1 calc R . . . .
C50 C 0.68319(11) 0.7126(3) 0.28454(8) 0.0191(7) Uani 1 1 d . . . . .
C51 C 0.81651(11) 0.4548(3) 0.32269(10) 0.0272(8) Uani 1 1 d . . . . .
H51A H 0.833232 0.488059 0.305336 0.041 Uiso 1 1 calc GR . . . .
H51B H 0.823318 0.366435 0.325327 0.041 Uiso 1 1 calc GR . . . .
H51C H 0.827428 0.497613 0.343299 0.041 Uiso 1 1 calc GR . . . .
C52 C 0.61538(14) 0.8224(3) 0.25676(9) 0.0332(9) Uani 1 1 d . . . . .
H52A H 0.633384 0.843878 0.238903 0.050 Uiso 1 1 calc GR . . . .
H52B H 0.617242 0.890473 0.272510 0.050 Uiso 1 1 calc GR . . . .
H52C H 0.581905 0.807396 0.247849 0.050 Uiso 1 1 calc GR . . . .
C53 C 0.66205(10) 0.4622(3) 0.38522(7) 0.0141(6) Uani 1 1 d . . . . .
H53 H 0.665321 0.513318 0.405601 0.017 Uiso 1 1 calc R . . . .
C54 C 0.71265(10) 0.4419(3) 0.37701(8) 0.0162(6) Uani 1 1 d . . . . .
H54A H 0.711246 0.390161 0.357129 0.019 Uiso 1 1 calc R . . . .
H54B H 0.726891 0.522373 0.372386 0.019 Uiso 1 1 calc R . . . .
C55 C 0.74401(11) 0.3788(3) 0.40549(9) 0.0217(7) Uani 1 1 d . . . . .
H55A H 0.775663 0.360765 0.398913 0.026 Uiso 1 1 calc R . . . .
H55B H 0.748912 0.435856 0.424394 0.026 Uiso 1 1 calc R . . . .
C56 C 0.72208(11) 0.2586(3) 0.41597(9) 0.0238(7) Uani 1 1 d . . . . .
H56A H 0.721512 0.196826 0.398254 0.029 Uiso 1 1 calc R . . . .
H56B H 0.742043 0.225564 0.435677 0.029 Uiso 1 1 calc R . . . .
C57 C 0.67154(11) 0.2798(3) 0.42345(9) 0.0210(7) Uani 1 1 d . . . . .
H57A H 0.672312 0.334937 0.442658 0.025 Uiso 1 1 calc R . . . .
H57B H 0.657280 0.200256 0.428790 0.025 Uiso 1 1 calc R . . . .
C58 C 0.64104(10) 0.3383(3) 0.39379(8) 0.0181(7) Uani 1 1 d . . . . .
H58A H 0.639565 0.281948 0.374791 0.022 Uiso 1 1 calc R . . . .
H58B H 0.608098 0.350816 0.398725 0.022 Uiso 1 1 calc R . . . .
C59 C 0.64694(10) 0.7092(3) 0.35648(7) 0.0132(6) Uani 1 1 d . . . . .
H59 H 0.674165 0.714199 0.343446 0.016 Uiso 1 1 calc R . . . .
C60 C 0.66462(11) 0.7481(3) 0.39193(8) 0.0167(6) Uani 1 1 d . . . . .
H60A H 0.638735 0.735772 0.405484 0.020 Uiso 1 1 calc R . . . .
H60B H 0.691918 0.695485 0.400938 0.020 Uiso 1 1 calc R . . . .
C61 C 0.68004(12) 0.8829(3) 0.39372(9) 0.0230(7) Uani 1 1 d . . . . .
H61A H 0.708337 0.892956 0.382276 0.028 Uiso 1 1 calc R . . . .
H61B H 0.689455 0.906135 0.416931 0.028 Uiso 1 1 calc R . . . .
C62 C 0.64065(13) 0.9692(3) 0.37840(9) 0.0278(8) Uani 1 1 d . . . . .
H62A H 0.613522 0.966034 0.391179 0.033 Uiso 1 1 calc R . . . .
H62B H 0.652829 1.054951 0.379073 0.033 Uiso 1 1 calc R . . . .
C63 C 0.62365(12) 0.9329(3) 0.34329(9) 0.0247(7) Uani 1 1 d . . . . .
H63A H 0.649856 0.944233 0.329956 0.030 Uiso 1 1 calc R . . . .
H63B H 0.596703 0.986524 0.334156 0.030 Uiso 1 1 calc R . . . .
C64 C 0.60759(11) 0.7982(3) 0.34177(8) 0.0170(6) Uani 1 1 d . . . . .
H64A H 0.597206 0.775324 0.318632 0.020 Uiso 1 1 calc R . . . .
H64B H 0.579736 0.789265 0.353707 0.020 Uiso 1 1 calc R . . . .
P5 P 0.500000 1.04320(11) 0.250000 0.0165(2) Uani 1 2 d S T P . .
F7 F 0.500000 1.1900(2) 0.250000 0.0373(8) Uani 1 2 d S T P . .
F8 F 0.47664(8) 1.0428(3) 0.21283(5) 0.0506(7) Uani 1 1 d . . . . .
F9 F 0.55234(6) 1.04370(17) 0.23895(5) 0.0242(4) Uani 1 1 d . . . . .
F10 F 0.500000 0.8972(3) 0.250000 0.0555(12) Uani 1 2 d S T P . .
P4 P 0.24211(7) 0.48809(18) 0.50158(4) 0.0270(4) Uani 0.5 1 d . . . A -1
F1 F 0.27945(14) 0.4395(5) 0.53018(12) 0.0482(14) Uani 0.5 1 d . . . A -1
F2 F 0.2462(2) 0.3533(5) 0.48846(14) 0.0677(17) Uani 0.5 1 d . . . A -1
F3 F 0.20147(17) 0.4469(4) 0.52129(12) 0.0434(12) Uani 0.5 1 d . . . A -1
F4 F 0.23770(17) 0.6256(4) 0.51444(11) 0.0417(11) Uani 0.5 1 d . . . A -1
F5 F 0.2829(2) 0.5339(6) 0.48203(16) 0.0749(19) Uani 0.5 1 d . . . A -1
F6 F 0.2038(2) 0.5205(5) 0.47096(13) 0.0622(16) Uani 0.5 1 d . . . 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 Pd2 2.6248(3) . ?
Pd1 P1 2.2765(7) . ?
Pd1 P2 2.2346(8) . ?
Pd1 C1 2.543(3) . ?
Pd1 C2 2.237(3) . ?
Pd1 C3 2.616(3) . ?
Pd2 P2 2.2498(8) . ?
Pd2 P3 2.3344(8) . ?
Pd2 C5 2.325(3) . ?
P1 C14 1.827(3) . ?
P1 C15 1.836(3) . ?
P1 C21 1.839(3) . ?
P2 C27 1.851(3) . ?
P2 C33 1.841(3) . ?
P3 C39 1.849(3) . ?
P3 C53 1.856(3) . ?
P3 C59 1.862(3) . ?
O1 C1 1.354(4) . ?
O1 C7 1.431(4) . ?
O2 C3 1.355(4) . ?
O2 C8 1.439(4) . ?
O3 C46 1.361(4) . ?
O3 C51 1.418(4) . ?
O4 C50 1.371(4) . ?
O4 C52 1.439(4) . ?
C1 C2 1.425(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.429(4) . ?
C2 C9 1.509(4) . ?
C3 C4 1.404(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.397(4) . ?
C9 C14 1.403(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.532(4) . ?
C15 C20 1.535(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.532(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.530(4) . ?
C21 C26 1.537(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.535(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.516(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.522(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.535(4) . ?
C27 C32 1.536(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.518(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.534(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.533(4) . ?
C33 C38 1.538(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.529(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.538(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.522(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.400(4) . ?
C39 C44 1.406(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(4) . ?
C44 C45 1.495(4) . ?
C45 C46 1.404(4) . ?
C45 C50 1.401(4) . ?
C46 C47 1.387(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.531(4) . ?
C53 C58 1.530(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.532(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.530(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.521(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.532(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59 1.0000 . ?
C59 C60 1.537(4) . ?
C59 C64 1.533(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.523(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.523(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.513(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.528(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
P5 F7 1.591(3) . ?
P5 F8 1.583(2) . ?
P5 F8 1.583(2) 2_655 ?
P5 F9 1.6080(18) . ?
P5 F9 1.6079(18) 2_655 ?
P5 F10 1.582(3) . ?
P4 F1 1.561(5) . ?
P4 F2 1.568(6) . ?
P4 F3 1.562(5) . ?
P4 F4 1.593(5) . ?
P4 F5 1.578(6) . ?
P4 F6 1.586(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Pd2 176.53(2) . . ?
P1 Pd1 C1 101.01(7) . . ?
P1 Pd1 C3 104.19(7) . . ?
P2 Pd1 Pd2 54.44(2) . . ?
P2 Pd1 P1 122.58(3) . . ?
P2 Pd1 C1 130.98(7) . . ?
P2 Pd1 C2 151.51(8) . . ?
P2 Pd1 C3 123.02(7) . . ?
C1 Pd1 Pd2 81.05(7) . . ?
C1 Pd1 C3 56.09(10) . . ?
C2 Pd1 Pd2 97.96(7) . . ?
C2 Pd1 P1 85.22(8) . . ?
C2 Pd1 C1 33.93(10) . . ?
C2 Pd1 C3 33.10(10) . . ?
C3 Pd1 Pd2 79.26(6) . . ?
P2 Pd2 Pd1 53.91(2) . . ?
P2 Pd2 P3 117.68(3) . . ?
P2 Pd2 C5 141.54(8) . . ?
P3 Pd2 Pd1 170.68(2) . . ?
C5 Pd2 Pd1 87.95(8) . . ?
C5 Pd2 P3 100.71(8) . . ?
C14 P1 Pd1 103.31(10) . . ?
C14 P1 C15 107.18(13) . . ?
C14 P1 C21 105.38(14) . . ?
C15 P1 Pd1 120.51(10) . . ?
C15 P1 C21 105.21(14) . . ?
C21 P1 Pd1 114.12(10) . . ?
Pd1 P2 Pd2 71.65(2) . . ?
C27 P2 Pd1 115.50(10) . . ?
C27 P2 Pd2 115.90(10) . . ?
C33 P2 Pd1 121.19(10) . . ?
C33 P2 Pd2 123.21(10) . . ?
C33 P2 C27 106.55(14) . . ?
C39 P3 Pd2 112.24(9) . . ?
C39 P3 C53 100.73(13) . . ?
C39 P3 C59 112.62(14) . . ?
C53 P3 Pd2 116.27(10) . . ?
C53 P3 C59 104.25(13) . . ?
C59 P3 Pd2 110.27(10) . . ?
C1 O1 C7 117.2(2) . . ?
C3 O2 C8 117.4(2) . . ?
C46 O3 C51 118.1(2) . . ?
C50 O4 C52 117.9(3) . . ?
O1 C1 Pd1 108.98(18) . . ?
O1 C1 C2 114.6(2) . . ?
O1 C1 C6 123.7(3) . . ?
C2 C1 Pd1 61.19(16) . . ?
C6 C1 Pd1 101.51(19) . . ?
C6 C1 C2 121.5(3) . . ?
C1 C2 Pd1 84.88(17) . . ?
C1 C2 C3 116.4(3) . . ?
C1 C2 C9 119.2(3) . . ?
C3 C2 Pd1 88.20(18) . . ?
C3 C2 C9 121.8(3) . . ?
C9 C2 Pd1 111.98(19) . . ?
O2 C3 Pd1 110.06(19) . . ?
O2 C3 C2 114.4(3) . . ?
O2 C3 C4 123.8(3) . . ?
C2 C3 Pd1 58.70(16) . . ?
C4 C3 Pd1 100.75(19) . . ?
C4 C3 C2 121.7(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
Pd2 C5 H5 92.2 . . ?
C4 C5 Pd2 88.3(2) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 Pd2 89.46(19) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C2 118.3(3) . . ?
C10 C9 C14 119.1(3) . . ?
C14 C9 C2 122.5(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 P1 116.3(2) . . ?
C13 C14 P1 124.3(2) . . ?
C13 C14 C9 119.3(3) . . ?
P1 C15 H15 108.3 . . ?
C16 C15 P1 110.8(2) . . ?
C16 C15 H15 108.3 . . ?
C16 C15 C20 110.7(2) . . ?
C20 C15 P1 110.3(2) . . ?
C20 C15 H15 108.3 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.1(3) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.6(3) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C17 110.3(3) . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C20 111.3(3) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C15 C20 H20A 109.2 . . ?
C15 C20 H20B 109.2 . . ?
C19 C20 C15 111.9(3) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
P1 C21 H21 106.4 . . ?
C22 C21 P1 116.8(2) . . ?
C22 C21 H21 106.4 . . ?
C22 C21 C26 110.6(3) . . ?
C26 C21 P1 109.5(2) . . ?
C26 C21 H21 106.4 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C21 C22 C23 110.4(3) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 110.9(3) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.7(3) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.2(3) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C21 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 C21 109.8(3) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
P2 C27 H27 108.0 . . ?
C28 C27 P2 108.5(2) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C32 109.8(3) . . ?
C32 C27 P2 114.3(2) . . ?
C32 C27 H27 108.0 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.4(3) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 C28 110.0(3) . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.2(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.4(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C27 C32 H32A 109.3 . . ?
C27 C32 H32B 109.3 . . ?
C31 C32 C27 111.7(3) . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
P2 C33 H33 108.0 . . ?
C34 C33 P2 113.7(2) . . ?
C34 C33 H33 108.0 . . ?
C34 C33 C38 110.4(2) . . ?
C38 C33 P2 108.5(2) . . ?
C38 C33 H33 108.0 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.2(3) . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.4(3) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C35 C36 C37 110.4(3) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.6(3) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C33 C38 H38A 109.2 . . ?
C33 C38 H38B 109.2 . . ?
C37 C38 C33 111.9(3) . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 P3 110.5(2) . . ?
C40 C39 C44 117.6(3) . . ?
C44 C39 P3 131.3(2) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.6(3) . . ?
C41 C40 H40 118.7 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.1(3) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 118.8 . . ?
C42 C43 C44 122.3(3) . . ?
C44 C43 H43 118.8 . . ?
C39 C44 C45 125.4(3) . . ?
C43 C44 C39 119.0(3) . . ?
C43 C44 C45 115.6(3) . . ?
C46 C45 C44 121.0(3) . . ?
C50 C45 C44 121.1(3) . . ?
C50 C45 C46 117.7(3) . . ?
O3 C46 C45 115.1(3) . . ?
O3 C46 C47 123.9(3) . . ?
C47 C46 C45 120.9(3) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(3) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.8(3) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.5(3) . . ?
C50 C49 H49 120.7 . . ?
O4 C50 C45 114.5(3) . . ?
O4 C50 C49 124.0(3) . . ?
C49 C50 C45 121.6(3) . . ?
O3 C51 H51A 109.5 . . ?
O3 C51 H51B 109.5 . . ?
O3 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P3 C53 H53 106.6 . . ?
C54 C53 P3 114.1(2) . . ?
C54 C53 H53 106.6 . . ?
C58 C53 P3 113.2(2) . . ?
C58 C53 H53 106.6 . . ?
C58 C53 C54 109.2(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 C53 110.7(3) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 C54 112.5(3) . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 C55 111.0(3) . . ?
C57 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
C56 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
C56 C57 C58 109.9(3) . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
C53 C58 C57 110.7(3) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
P3 C59 H59 108.9 . . ?
C60 C59 P3 112.7(2) . . ?
C60 C59 H59 108.9 . . ?
C64 C59 P3 108.49(19) . . ?
C64 C59 H59 108.9 . . ?
C64 C59 C60 109.0(2) . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 C59 111.3(3) . . ?
C61 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
C60 C61 H61A 109.1 . . ?
C60 C61 H61B 109.1 . . ?
C60 C61 C62 112.4(3) . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 C61 110.7(3) . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C62 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
C62 C63 C64 109.9(3) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
C59 C64 H64A 109.0 . . ?
C59 C64 H64B 109.0 . . ?
C63 C64 C59 113.0(3) . . ?
C63 C64 H64A 109.0 . . ?
C63 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
F7 P5 F9 89.81(8) . . ?
F7 P5 F9 89.81(8) . 2_655 ?
F8 P5 F7 90.15(11) . . ?
F8 P5 F7 90.15(11) 2_655 . ?
F8 P5 F8 179.7(2) . 2_655 ?
F8 P5 F9 89.88(11) . 2_655 ?
F8 P5 F9 90.12(11) . . ?
F8 P5 F9 90.12(11) 2_655 2_655 ?
F8 P5 F9 89.88(11) 2_655 . ?
F9 P5 F9 179.62(16) 2_655 . ?
F10 P5 F7 180.0 . . ?
F10 P5 F8 89.85(11) . . ?
F10 P5 F8 89.85(11) . 2_655 ?
F10 P5 F9 90.19(8) . . ?
F10 P5 F9 90.19(8) . 2_655 ?
F1 P4 F2 82.7(3) . . ?
F1 P4 F3 88.8(3) . . ?
F1 P4 F4 98.1(3) . . ?
F1 P4 F5 91.5(3) . . ?
F1 P4 F6 173.0(3) . . ?
F2 P4 F4 179.2(3) . . ?
F2 P4 F5 91.3(4) . . ?
F2 P4 F6 90.4(3) . . ?
F3 P4 F2 90.5(3) . . ?
F3 P4 F4 89.8(3) . . ?
F3 P4 F5 178.2(4) . . ?
F3 P4 F6 90.4(3) . . ?
F5 P4 F4 88.4(3) . . ?
F5 P4 F6 89.5(3) . . ?
F6 P4 F4 88.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4b_cm8_sq
_database_code_depnum_ccdc_archive 'CCDC 1884587'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_audit_creation_date             2018-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H108 O4 P3 Pd2, 2(F3 P0.5)'
_chemical_formula_sum            'C72 H108 F6 O4 P4 Pd2'
_chemical_formula_weight         1488.26
_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'
F F 0.0171 0.0103 '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                   11.5721(4)
_cell_length_b                   15.3228(5)
_cell_length_c                   22.4790(7)
_cell_angle_alpha                85.7858(14)
_cell_angle_beta                 75.7187(15)
_cell_angle_gamma                69.5539(15)
_cell_volume                     3619.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.042
_cell_measurement_theta_min      2.350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0992 before and 0.0360 after correction. The Ratio of minimum to maximum transmission is 0.8456. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.685
_exptl_crystal_size_mid          0.524
_exptl_crystal_size_min          0.422
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67277
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.077
_diffrn_reflns_theta_min         0.935
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15828
_reflns_number_total             17529
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         17529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+3.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          
;
Squeeze was applied to remove contribution from a small amount of solvent
that could not be sensibly modelled.
Possibly a small amount of twinning based on the size and position of
the largest residual peak.
;
_olex2_refinement_description    
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C25(H25), C31(H31), C37(H37), C55(H55), C58(H58),
 C61(H61), C67(H67)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
 C65(H65A,H65B), C66(H66A,H66B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17), C44(H44),
 C45(H45), C46(H46), C47(H47), C51(H51), C52(H52), C53(H53)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.57101(2) 0.58207(2) 0.26784(2) 0.01295(3) Uani 1 1 d . . . . .
Pd2 Pd 0.66824(2) 0.41251(2) 0.22338(2) 0.01094(3) Uani 1 1 d . . . . .
P1 P 0.75756(4) 0.26439(3) 0.18367(2) 0.01142(7) Uani 1 1 d . . . . .
P2 P 0.76157(4) 0.47469(3) 0.27662(2) 0.01554(8) Uani 1 1 d . . . . .
P3 P 0.49081(4) 0.73579(3) 0.30504(2) 0.01276(8) Uani 1 1 d . . . . .
O1 O 0.39215(11) 0.37606(8) 0.27038(5) 0.0161(2) Uani 1 1 d . . . . .
O2 O 0.60792(11) 0.46335(8) 0.08562(5) 0.0166(2) Uani 1 1 d . . . . .
O3 O 0.21176(13) 0.86856(8) 0.21810(6) 0.0224(3) Uani 1 1 d . . . . .
O4 O 0.22461(14) 0.97911(9) 0.40279(6) 0.0274(3) Uani 1 1 d . . . . .
C1 C 0.42687(14) 0.44573(11) 0.23986(7) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.50944(14) 0.41930(10) 0.18079(7) 0.0120(3) Uani 1 1 d . . . . .
C3 C 0.53648(14) 0.49266(11) 0.14272(7) 0.0133(3) Uani 1 1 d . . . . .
C4 C 0.48509(15) 0.58499(11) 0.16264(7) 0.0155(3) Uani 1 1 d . . . . .
H4 H 0.504486 0.632155 0.136559 0.019 Uiso 1 1 calc R . . . .
C5 C 0.40416(15) 0.60857(11) 0.22157(8) 0.0153(3) Uani 1 1 d . . . . .
H5 H 0.366538 0.671884 0.234794 0.018 Uiso 1 1 calc R . . . .
C6 C 0.37927(15) 0.53824(11) 0.26070(7) 0.0149(3) Uani 1 1 d . . . . .
H6 H 0.329878 0.553533 0.301508 0.018 Uiso 1 1 calc R . . . .
C7 C 0.30122(16) 0.39440(12) 0.32979(7) 0.0182(3) Uani 1 1 d . . . . .
H7 H 0.230809 0.454775 0.328733 0.022 Uiso 1 1 calc R . . . .
C8 C 0.25014(19) 0.31493(14) 0.33774(9) 0.0288(4) Uani 1 1 d . . . . .
H8A H 0.211511 0.314213 0.303665 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.186068 0.323170 0.376612 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.319721 0.255874 0.338106 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.36565(17) 0.39806(14) 0.37994(8) 0.0244(4) Uani 1 1 d . . . . .
H9A H 0.432366 0.337925 0.381836 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.303043 0.411464 0.419419 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.403332 0.447170 0.371079 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.63649(16) 0.52990(12) 0.04053(8) 0.0195(3) Uani 1 1 d . . . . .
H10 H 0.557513 0.584607 0.040917 0.023 Uiso 1 1 calc R . . . .
C11 C 0.67915(18) 0.47846(14) -0.02014(8) 0.0263(4) Uani 1 1 d . . . . .
H11A H 0.752854 0.422309 -0.019377 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.702408 0.518879 -0.053270 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.609892 0.460816 -0.027148 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.73774(18) 0.56288(13) 0.05269(9) 0.0256(4) Uani 1 1 d . . . . .
H12A H 0.712734 0.586153 0.095075 0.038 Uiso 1 1 calc GR . . . .
H12B H 0.747464 0.612963 0.024364 0.038 Uiso 1 1 calc GR . . . .
H12C H 0.818528 0.510842 0.046508 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.52934(15) 0.32895(11) 0.15094(7) 0.0130(3) Uani 1 1 d . . . . .
C14 C 0.43422(16) 0.32368(12) 0.12489(8) 0.0181(3) Uani 1 1 d . . . . .
H14 H 0.356080 0.374174 0.129982 0.022 Uiso 1 1 calc R . . . .
C15 C 0.45312(18) 0.24521(13) 0.09164(8) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.388189 0.242114 0.073858 0.027 Uiso 1 1 calc R . . . .
C16 C 0.56688(18) 0.17119(13) 0.08432(8) 0.0236(4) Uani 1 1 d . . . . .
H16 H 0.580574 0.118114 0.060616 0.028 Uiso 1 1 calc R . . . .
C17 C 0.66040(17) 0.17441(12) 0.11141(8) 0.0191(3) Uani 1 1 d . . . . .
H17 H 0.737681 0.123170 0.106731 0.023 Uiso 1 1 calc R . . . .
C18 C 0.64157(15) 0.25297(11) 0.14574(7) 0.0138(3) Uani 1 1 d . . . . .
C19 C 0.77913(15) 0.17239(11) 0.24201(7) 0.0142(3) Uani 1 1 d . . . . .
H19 H 0.846413 0.177016 0.260988 0.017 Uiso 1 1 calc R . . . .
C20 C 0.65834(17) 0.19308(12) 0.29357(8) 0.0213(3) Uani 1 1 d . . . . .
H20A H 0.632945 0.257385 0.309305 0.026 Uiso 1 1 calc R . . . .
H20B H 0.588627 0.188563 0.277204 0.026 Uiso 1 1 calc R . . . .
C21 C 0.6798(2) 0.12444(13) 0.34600(8) 0.0283(4) Uani 1 1 d . . . . .
H21A H 0.742779 0.133944 0.365267 0.034 Uiso 1 1 calc R . . . .
H21B H 0.599168 0.136775 0.377611 0.034 Uiso 1 1 calc R . . . .
C22 C 0.7269(2) 0.02409(13) 0.32344(9) 0.0321(5) Uani 1 1 d . . . . .
H22A H 0.745189 -0.018453 0.357891 0.039 Uiso 1 1 calc R . . . .
H22B H 0.659806 0.012403 0.308545 0.039 Uiso 1 1 calc R . . . .
C23 C 0.8459(2) 0.00419(13) 0.27197(9) 0.0341(5) Uani 1 1 d . . . . .
H23A H 0.872166 -0.060443 0.256638 0.041 Uiso 1 1 calc R . . . .
H23B H 0.915473 0.009678 0.288032 0.041 Uiso 1 1 calc R . . . .
C24 C 0.82400(19) 0.07183(12) 0.21897(8) 0.0243(4) Uani 1 1 d . . . . .
H24A H 0.903896 0.058778 0.186794 0.029 Uiso 1 1 calc R . . . .
H24B H 0.759358 0.062953 0.200604 0.029 Uiso 1 1 calc R . . . .
C25 C 0.90715(15) 0.22942(11) 0.12428(7) 0.0136(3) Uani 1 1 d . . . . .
H25 H 0.922772 0.165778 0.108820 0.016 Uiso 1 1 calc R . . . .
C26 C 1.01791(15) 0.22505(12) 0.15132(8) 0.0180(3) Uani 1 1 d . . . . .
H26A H 1.024008 0.180039 0.185327 0.022 Uiso 1 1 calc R . . . .
H26B H 1.003020 0.287022 0.168120 0.022 Uiso 1 1 calc R . . . .
C27 C 1.14193(17) 0.19514(14) 0.10182(8) 0.0240(4) Uani 1 1 d . . . . .
H27A H 1.213044 0.192587 0.119752 0.029 Uiso 1 1 calc R . . . .
H27B H 1.158528 0.132025 0.086338 0.029 Uiso 1 1 calc R . . . .
C28 C 1.13479(17) 0.26328(13) 0.04878(8) 0.0237(4) Uani 1 1 d . . . . .
H28A H 1.124871 0.325305 0.063673 0.028 Uiso 1 1 calc R . . . .
H28B H 1.214809 0.241683 0.016636 0.028 Uiso 1 1 calc R . . . .
C29 C 1.02376(17) 0.27130(12) 0.02147(8) 0.0214(3) Uani 1 1 d . . . . .
H29A H 1.039889 0.211336 0.001498 0.026 Uiso 1 1 calc R . . . .
H29B H 1.017025 0.319717 -0.010445 0.026 Uiso 1 1 calc R . . . .
C30 C 0.89786(16) 0.29639(12) 0.07024(8) 0.0186(3) Uani 1 1 d . . . . .
H30A H 0.874497 0.360749 0.085445 0.022 Uiso 1 1 calc R . . . .
H30B H 0.830085 0.294190 0.051399 0.022 Uiso 1 1 calc R . . . .
C31 C 0.91693(15) 0.48293(12) 0.23642(7) 0.0172(3) Uani 1 1 d . . . . .
H31 H 0.981579 0.419097 0.235264 0.021 Uiso 1 1 calc R . . . .
C32 C 0.91593(16) 0.51198(12) 0.17039(8) 0.0185(3) Uani 1 1 d . . . . .
H32A H 0.850074 0.574017 0.170069 0.022 Uiso 1 1 calc R . . . .
H32B H 0.893567 0.467057 0.150007 0.022 Uiso 1 1 calc R . . . .
C33 C 1.04418(18) 0.51605(13) 0.13447(8) 0.0232(4) Uani 1 1 d . . . . .
H33A H 1.108509 0.452687 0.130817 0.028 Uiso 1 1 calc R . . . .
H33B H 1.038230 0.538678 0.092555 0.028 Uiso 1 1 calc R . . . .
C34 C 1.08571(19) 0.58056(14) 0.16621(9) 0.0271(4) Uani 1 1 d . . . . .
H34A H 1.171358 0.579060 0.143449 0.033 Uiso 1 1 calc R . . . .
H34B H 1.026337 0.645240 0.165854 0.033 Uiso 1 1 calc R . . . .
C35 C 1.08821(18) 0.55146(15) 0.23177(9) 0.0280(4) Uani 1 1 d . . . . .
H35A H 1.111439 0.596116 0.251927 0.034 Uiso 1 1 calc R . . . .
H35B H 1.153751 0.489214 0.231883 0.034 Uiso 1 1 calc R . . . .
C36 C 0.95952(18) 0.54805(15) 0.26802(8) 0.0249(4) Uani 1 1 d . . . . .
H36A H 0.895531 0.611532 0.271494 0.030 Uiso 1 1 calc R . . . .
H36B H 0.965498 0.525747 0.309992 0.030 Uiso 1 1 calc R . . . .
C37 C 0.78544(17) 0.42794(13) 0.35181(8) 0.0203(3) Uani 1 1 d . . . . .
H37 H 0.817939 0.469141 0.370530 0.024 Uiso 1 1 calc R . . . .
C38 C 0.65881(18) 0.42951(14) 0.39397(8) 0.0245(4) Uani 1 1 d . . . . .
H38A H 0.599563 0.494649 0.399708 0.029 Uiso 1 1 calc R . . . .
H38B H 0.621296 0.393942 0.374160 0.029 Uiso 1 1 calc R . . . .
C39 C 0.6738(2) 0.38801(14) 0.45638(9) 0.0293(4) Uani 1 1 d . . . . .
H39A H 0.703234 0.427082 0.478096 0.035 Uiso 1 1 calc R . . . .
H39B H 0.590538 0.387668 0.481363 0.035 Uiso 1 1 calc R . . . .
C40 C 0.7686(2) 0.28913(15) 0.44954(9) 0.0301(4) Uani 1 1 d . . . . .
H40A H 0.779343 0.264425 0.490529 0.036 Uiso 1 1 calc R . . . .
H40B H 0.735886 0.248794 0.430924 0.036 Uiso 1 1 calc R . . . .
C41 C 0.8958(2) 0.28727(16) 0.40944(9) 0.0321(4) Uani 1 1 d . . . . .
H41A H 0.955020 0.222100 0.403996 0.038 Uiso 1 1 calc R . . . .
H41B H 0.932014 0.322795 0.430103 0.038 Uiso 1 1 calc R . . . .
C42 C 0.88300(18) 0.32925(14) 0.34644(8) 0.0273(4) Uani 1 1 d . . . . .
H42A H 0.966522 0.330872 0.322680 0.033 Uiso 1 1 calc R . . . .
H42B H 0.857128 0.289065 0.323725 0.033 Uiso 1 1 calc R . . . .
C43 C 0.32091(15) 0.75933(11) 0.34030(7) 0.0146(3) Uani 1 1 d . . . . .
C44 C 0.30082(17) 0.68257(12) 0.37384(8) 0.0180(3) Uani 1 1 d . . . . .
H44 H 0.371993 0.628129 0.375024 0.022 Uiso 1 1 calc R . . . .
C45 C 0.18143(18) 0.68328(13) 0.40517(8) 0.0221(4) Uani 1 1 d . . . . .
H45 H 0.171011 0.630340 0.427464 0.027 Uiso 1 1 calc R . . . .
C46 C 0.07742(18) 0.76244(14) 0.40346(9) 0.0266(4) Uani 1 1 d . . . . .
H46 H -0.005400 0.764231 0.424468 0.032 Uiso 1 1 calc R . . . .
C47 C 0.09485(17) 0.83870(13) 0.37106(9) 0.0242(4) Uani 1 1 d . . . . .
H47 H 0.022881 0.892607 0.370042 0.029 Uiso 1 1 calc R . . . .
C48 C 0.21508(16) 0.83916(12) 0.33969(7) 0.0172(3) Uani 1 1 d . . . . .
C49 C 0.21951(16) 0.92789(11) 0.30903(8) 0.0178(3) Uani 1 1 d . . . . .
C50 C 0.21205(17) 0.94301(12) 0.24778(8) 0.0200(3) Uani 1 1 d . . . . .
C51 C 0.20659(19) 1.02876(12) 0.22089(9) 0.0255(4) Uani 1 1 d . . . . .
H51 H 0.203706 1.038614 0.178983 0.031 Uiso 1 1 calc R . . . .
C52 C 0.2054(2) 1.09944(13) 0.25635(9) 0.0282(4) Uani 1 1 d . . . . .
H52 H 0.200898 1.158177 0.238215 0.034 Uiso 1 1 calc R . . . .
C53 C 0.21070(19) 1.08714(12) 0.31723(9) 0.0268(4) Uani 1 1 d . . . . .
H53 H 0.209289 1.136671 0.340773 0.032 Uiso 1 1 calc R . . . .
C54 C 0.21810(17) 1.00066(12) 0.34343(8) 0.0219(4) Uani 1 1 d . . . . .
C55 C 0.18249(19) 0.88094(13) 0.15818(8) 0.0253(4) Uani 1 1 d . . . . .
H55 H 0.118026 0.944098 0.156300 0.030 Uiso 1 1 calc R . . . .
C56 C 0.1261(2) 0.80732(15) 0.15311(10) 0.0345(5) Uani 1 1 d . . . . .
H56A H 0.189394 0.745425 0.154785 0.052 Uiso 1 1 calc GR . . . .
H56B H 0.100688 0.813854 0.114075 0.052 Uiso 1 1 calc GR . . . .
H56C H 0.051627 0.814914 0.187191 0.052 Uiso 1 1 calc GR . . . .
C57 C 0.3005(2) 0.87102(16) 0.10805(10) 0.0360(5) Uani 1 1 d . . . . .
H57A H 0.337206 0.917246 0.114597 0.054 Uiso 1 1 calc GR . . . .
H57B H 0.278462 0.881068 0.068096 0.054 Uiso 1 1 calc GR . . . .
H57C H 0.362416 0.808298 0.108902 0.054 Uiso 1 1 calc GR . . . .
C58 C 0.2329(2) 1.04661(14) 0.44165(9) 0.0313(4) Uani 1 1 d . . . . .
H58 H 0.170439 1.109291 0.436308 0.038 Uiso 1 1 calc R . . . .
C59 C 0.3654(2) 1.05134(15) 0.42575(11) 0.0378(5) Uani 1 1 d . . . . .
H59A H 0.426051 0.990529 0.432642 0.057 Uiso 1 1 calc GR . . . .
H59B H 0.368802 1.098539 0.451779 0.057 Uiso 1 1 calc GR . . . .
H59C H 0.387194 1.068016 0.382532 0.057 Uiso 1 1 calc GR . . . .
C60 C 0.1962(3) 1.01370(19) 0.50617(10) 0.0470(6) Uani 1 1 d . . . . .
H60A H 0.110262 1.011274 0.514026 0.071 Uiso 1 1 calc GR . . . .
H60B H 0.198593 1.057003 0.535463 0.071 Uiso 1 1 calc GR . . . .
H60C H 0.256010 0.951450 0.510928 0.071 Uiso 1 1 calc GR . . . .
C61 C 0.52037(16) 0.81286(11) 0.23889(7) 0.0163(3) Uani 1 1 d . . . . .
H61 H 0.448827 0.827017 0.218148 0.020 Uiso 1 1 calc R . . . .
C62 C 0.64248(17) 0.75791(12) 0.19248(8) 0.0203(3) Uani 1 1 d . . . . .
H62A H 0.714964 0.740925 0.212145 0.024 Uiso 1 1 calc R . . . .
H62B H 0.634605 0.699502 0.180893 0.024 Uiso 1 1 calc R . . . .
C63 C 0.6695(2) 0.81331(14) 0.13459(9) 0.0288(4) Uani 1 1 d . . . . .
H63A H 0.751096 0.776512 0.107207 0.035 Uiso 1 1 calc R . . . .
H63B H 0.601783 0.824486 0.112389 0.035 Uiso 1 1 calc R . . . .
C64 C 0.6762(2) 0.90643(14) 0.15001(10) 0.0329(5) Uani 1 1 d . . . . .
H64A H 0.749328 0.895585 0.168455 0.039 Uiso 1 1 calc R . . . .
H64B H 0.688642 0.942408 0.112006 0.039 Uiso 1 1 calc R . . . .
C65 C 0.5539(2) 0.96160(13) 0.19493(9) 0.0285(4) Uani 1 1 d . . . . .
H65A H 0.481870 0.976429 0.175115 0.034 Uiso 1 1 calc R . . . .
H65B H 0.559986 1.021063 0.205719 0.034 Uiso 1 1 calc R . . . .
C66 C 0.52881(18) 0.90660(12) 0.25351(8) 0.0213(3) Uani 1 1 d . . . . .
H66A H 0.448319 0.943754 0.281475 0.026 Uiso 1 1 calc R . . . .
H66B H 0.598090 0.895293 0.274735 0.026 Uiso 1 1 calc R . . . .
C67 C 0.54626(16) 0.77198(11) 0.36685(7) 0.0158(3) Uani 1 1 d . . . . .
H67 H 0.516500 0.841591 0.368003 0.019 Uiso 1 1 calc R . . . .
C68 C 0.49318(18) 0.73900(13) 0.43006(8) 0.0234(4) Uani 1 1 d . . . . .
H68A H 0.516412 0.670418 0.429076 0.028 Uiso 1 1 calc R . . . .
H68B H 0.399404 0.766741 0.440353 0.028 Uiso 1 1 calc R . . . .
C69 C 0.54456(19) 0.76648(14) 0.47964(8) 0.0269(4) Uani 1 1 d . . . . .
H69A H 0.514305 0.835227 0.483372 0.032 Uiso 1 1 calc R . . . .
H69B H 0.511315 0.741780 0.519621 0.032 Uiso 1 1 calc R . . . .
C70 C 0.6878(2) 0.72936(14) 0.46479(10) 0.0314(4) Uani 1 1 d . . . . .
H70A H 0.718167 0.660416 0.464884 0.038 Uiso 1 1 calc R . . . .
H70B H 0.717925 0.750774 0.496651 0.038 Uiso 1 1 calc R . . . .
C71 C 0.7419(2) 0.76255(17) 0.40249(10) 0.0345(5) Uani 1 1 d . . . . .
H71A H 0.835610 0.734580 0.392582 0.041 Uiso 1 1 calc R . . . .
H71B H 0.718880 0.831093 0.403792 0.041 Uiso 1 1 calc R . . . .
C72 C 0.69138(17) 0.73581(14) 0.35244(9) 0.0252(4) Uani 1 1 d . . . . .
H72A H 0.722819 0.667120 0.348013 0.030 Uiso 1 1 calc R . . . .
H72B H 0.724470 0.761541 0.312847 0.030 Uiso 1 1 calc R . . . .
P4 P 1.000000 0.500000 0.500000 0.01803(12) Uani 1 2 d S T P . .
F1 F 0.95888(11) 0.48990(9) 0.57277(5) 0.0339(3) Uani 1 1 d . . . . .
F2 F 0.94413(11) 0.61104(7) 0.50764(6) 0.0308(3) Uani 1 1 d . . . . .
F3 F 1.13489(10) 0.50024(8) 0.50583(5) 0.0285(2) Uani 1 1 d . . . . .
P5 P 1.000000 0.000000 0.000000 0.02340(14) Uani 1 2 d S T P . .
F4 F 0.97303(18) 0.00507(10) 0.07251(6) 0.0651(5) Uani 1 1 d . . . . .
F5 F 0.87785(15) -0.02755(10) 0.00581(9) 0.0652(5) Uani 1 1 d . . . . .
F6 F 0.91439(12) 0.10740(7) -0.00070(5) 0.0318(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 2.60776(18) . ?
Pd1 P2 2.2893(5) . ?
Pd1 P3 2.3425(4) . ?
Pd1 C5 2.3143(15) . ?
Pd1 C6 2.5755(16) . ?
Pd2 P1 2.2845(4) . ?
Pd2 P2 2.2429(4) . ?
Pd2 C1 2.5927(15) . ?
Pd2 C2 2.2414(15) . ?
Pd2 C3 2.6171(15) . ?
P1 C18 1.8194(16) . ?
P1 C19 1.8476(16) . ?
P1 C25 1.8393(16) . ?
P2 C31 1.8453(16) . ?
P2 C37 1.8333(18) . ?
P3 C43 1.8443(17) . ?
P3 C61 1.8698(16) . ?
P3 C67 1.8578(16) . ?
O1 C1 1.3520(18) . ?
O1 C7 1.4576(18) . ?
O2 C3 1.3544(19) . ?
O2 C10 1.4472(19) . ?
O3 C50 1.364(2) . ?
O3 C55 1.452(2) . ?
O4 C54 1.365(2) . ?
O4 C58 1.444(2) . ?
C1 C2 1.422(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.437(2) . ?
C2 C13 1.502(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.409(2) . ?
C5 C6 1.404(2) . ?
C7 C8 1.511(2) . ?
C7 C9 1.511(3) . ?
C10 C11 1.510(3) . ?
C10 C12 1.515(2) . ?
C13 C14 1.396(2) . ?
C13 C18 1.394(2) . ?
C14 C15 1.386(2) . ?
C15 C16 1.387(3) . ?
C16 C17 1.382(2) . ?
C17 C18 1.401(2) . ?
C19 C20 1.531(2) . ?
C19 C24 1.529(2) . ?
C20 C21 1.529(2) . ?
C21 C22 1.520(3) . ?
C22 C23 1.517(3) . ?
C23 C24 1.530(2) . ?
C25 C26 1.528(2) . ?
C25 C30 1.531(2) . ?
C26 C27 1.528(2) . ?
C27 C28 1.524(2) . ?
C28 C29 1.520(3) . ?
C29 C30 1.535(2) . ?
C31 C32 1.520(2) . ?
C31 C36 1.537(2) . ?
C32 C33 1.525(2) . ?
C33 C34 1.524(2) . ?
C34 C35 1.512(3) . ?
C35 C36 1.528(2) . ?
C37 C38 1.529(2) . ?
C37 C42 1.531(3) . ?
C38 C39 1.521(3) . ?
C39 C40 1.521(3) . ?
C40 C41 1.517(3) . ?
C41 C42 1.531(3) . ?
C43 C44 1.407(2) . ?
C43 C48 1.398(2) . ?
C44 C45 1.384(2) . ?
C45 C46 1.385(3) . ?
C46 C47 1.380(3) . ?
C47 C48 1.398(2) . ?
C48 C49 1.490(2) . ?
C49 C50 1.398(2) . ?
C49 C54 1.396(2) . ?
C50 C51 1.393(2) . ?
C51 C52 1.386(3) . ?
C52 C53 1.381(3) . ?
C53 C54 1.393(3) . ?
C55 C56 1.510(3) . ?
C55 C57 1.510(3) . ?
C58 C59 1.512(3) . ?
C58 C60 1.509(3) . ?
C61 C62 1.538(2) . ?
C61 C66 1.537(2) . ?
C62 C63 1.528(2) . ?
C63 C64 1.525(3) . ?
C64 C65 1.524(3) . ?
C65 C66 1.532(2) . ?
C67 C68 1.527(2) . ?
C67 C72 1.530(2) . ?
C68 C69 1.531(2) . ?
C69 C70 1.509(3) . ?
C70 C71 1.516(3) . ?
C71 C72 1.528(3) . ?
P4 F1 1.5988(11) . ?
P4 F1 1.5988(11) 2_766 ?
P4 F2 1.6006(11) 2_766 ?
P4 F2 1.6007(11) . ?
P4 F3 1.5996(10) 2_766 ?
P4 F3 1.5997(11) . ?
P5 F4 1.5845(13) . ?
P5 F4 1.5845(13) 2_755 ?
P5 F5 1.5846(15) 2_755 ?
P5 F5 1.5846(15) . ?
P5 F6 1.5984(11) 2_755 ?
P5 F6 1.5984(11) . ?

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 Pd2 54.045(11) . . ?
P2 Pd1 P3 124.881(15) . . ?
P2 Pd1 C5 143.09(4) . . ?
P2 Pd1 C6 123.42(4) . . ?
P3 Pd1 Pd2 177.603(12) . . ?
P3 Pd1 C6 106.91(4) . . ?
C5 Pd1 Pd2 89.24(4) . . ?
C5 Pd1 P3 91.66(4) . . ?
C5 Pd1 C6 32.82(5) . . ?
C6 Pd1 Pd2 74.97(4) . . ?
Pd1 Pd2 C3 80.73(3) . . ?
P1 Pd2 Pd1 178.763(12) . . ?
P1 Pd2 C1 103.28(4) . . ?
P1 Pd2 C3 99.60(4) . . ?
P2 Pd2 Pd1 55.711(12) . . ?
P2 Pd2 P1 123.406(16) . . ?
P2 Pd2 C1 126.77(4) . . ?
P2 Pd2 C3 128.36(4) . . ?
C1 Pd2 Pd1 77.90(3) . . ?
C1 Pd2 C3 55.75(5) . . ?
C2 Pd2 Pd1 96.78(4) . . ?
C2 Pd2 P1 84.10(4) . . ?
C2 Pd2 P2 152.49(4) . . ?
C2 Pd2 C1 33.22(5) . . ?
C2 Pd2 C3 33.29(5) . . ?
C18 P1 Pd2 103.97(5) . . ?
C18 P1 C19 106.88(7) . . ?
C18 P1 C25 104.13(7) . . ?
C19 P1 Pd2 114.25(5) . . ?
C25 P1 Pd2 121.05(5) . . ?
C25 P1 C19 105.32(7) . . ?
Pd2 P2 Pd1 70.245(13) . . ?
C31 P2 Pd1 123.79(6) . . ?
C31 P2 Pd2 116.78(5) . . ?
C37 P2 Pd1 120.48(6) . . ?
C37 P2 Pd2 119.87(6) . . ?
C37 P2 C31 103.81(8) . . ?
C43 P3 Pd1 105.78(5) . . ?
C43 P3 C61 113.51(8) . . ?
C43 P3 C67 102.47(7) . . ?
C61 P3 Pd1 107.89(5) . . ?
C67 P3 Pd1 122.05(5) . . ?
C67 P3 C61 105.33(7) . . ?
C1 O1 C7 120.19(12) . . ?
C3 O2 C10 120.16(13) . . ?
C50 O3 C55 119.61(13) . . ?
C54 O4 C58 119.66(15) . . ?
O1 C1 Pd2 111.60(10) . . ?
O1 C1 C2 114.09(13) . . ?
O1 C1 C6 124.42(14) . . ?
C2 C1 Pd2 59.70(8) . . ?
C6 C1 Pd2 100.10(10) . . ?
C6 C1 C2 121.27(14) . . ?
C1 C2 Pd2 87.08(9) . . ?
C1 C2 C3 116.83(14) . . ?
C1 C2 C13 120.93(13) . . ?
C3 C2 Pd2 87.86(9) . . ?
C3 C2 C13 118.77(13) . . ?
C13 C2 Pd2 112.97(10) . . ?
O2 C3 Pd2 109.21(10) . . ?
O2 C3 C2 113.51(13) . . ?
O2 C3 C4 124.60(14) . . ?
C2 C3 Pd2 58.86(8) . . ?
C4 C3 Pd2 102.28(10) . . ?
C4 C3 C2 121.73(14) . . ?
C3 C4 C5 119.89(14) . . ?
C4 C5 Pd1 93.13(10) . . ?
C6 C5 Pd1 83.88(10) . . ?
C6 C5 C4 119.80(15) . . ?
C1 C6 Pd1 106.93(10) . . ?
C1 C6 C5 120.29(15) . . ?
C5 C6 Pd1 63.31(9) . . ?
O1 C7 C8 104.49(14) . . ?
O1 C7 C9 110.49(14) . . ?
C8 C7 C9 112.34(15) . . ?
O2 C10 C11 104.54(14) . . ?
O2 C10 C12 111.78(14) . . ?
C11 C10 C12 111.97(15) . . ?
C14 C13 C2 118.15(14) . . ?
C18 C13 C2 122.16(14) . . ?
C18 C13 C14 119.59(15) . . ?
C15 C14 C13 120.37(16) . . ?
C14 C15 C16 119.98(16) . . ?
C17 C16 C15 120.21(16) . . ?
C16 C17 C18 120.22(16) . . ?
C13 C18 P1 116.53(12) . . ?
C13 C18 C17 119.53(15) . . ?
C17 C18 P1 123.93(13) . . ?
C20 C19 P1 110.06(11) . . ?
C24 C19 P1 116.80(11) . . ?
C24 C19 C20 110.54(13) . . ?
C21 C20 C19 110.76(15) . . ?
C22 C21 C20 111.58(15) . . ?
C23 C22 C21 110.89(16) . . ?
C22 C23 C24 111.32(17) . . ?
C19 C24 C23 110.30(15) . . ?
C26 C25 P1 110.46(11) . . ?
C26 C25 C30 110.81(13) . . ?
C30 C25 P1 110.59(11) . . ?
C25 C26 C27 110.12(14) . . ?
C28 C27 C26 110.65(15) . . ?
C29 C28 C27 110.91(14) . . ?
C28 C29 C30 112.08(14) . . ?
C25 C30 C29 111.51(14) . . ?
C32 C31 P2 109.95(11) . . ?
C32 C31 C36 110.32(14) . . ?
C36 C31 P2 114.23(12) . . ?
C31 C32 C33 111.93(14) . . ?
C34 C33 C32 110.99(15) . . ?
C35 C34 C33 110.92(15) . . ?
C34 C35 C36 111.45(16) . . ?
C35 C36 C31 110.96(15) . . ?
C38 C37 P2 109.92(12) . . ?
C38 C37 C42 110.50(15) . . ?
C42 C37 P2 111.84(12) . . ?
C39 C38 C37 112.18(16) . . ?
C40 C39 C38 110.94(16) . . ?
C41 C40 C39 110.50(16) . . ?
C40 C41 C42 111.51(17) . . ?
C37 C42 C41 111.94(16) . . ?
C44 C43 P3 111.46(12) . . ?
C48 C43 P3 130.70(12) . . ?
C48 C43 C44 117.83(15) . . ?
C45 C44 C43 122.58(16) . . ?
C44 C45 C46 118.89(16) . . ?
C47 C46 C45 119.57(17) . . ?
C46 C47 C48 122.09(17) . . ?
C43 C48 C49 124.99(15) . . ?
C47 C48 C43 119.03(16) . . ?
C47 C48 C49 115.95(15) . . ?
C50 C49 C48 120.93(15) . . ?
C54 C49 C48 119.61(15) . . ?
C54 C49 C50 119.14(16) . . ?
O3 C50 C49 115.06(15) . . ?
O3 C50 C51 124.44(16) . . ?
C51 C50 C49 120.50(16) . . ?
C52 C51 C50 118.83(17) . . ?
C53 C52 C51 122.04(17) . . ?
C52 C53 C54 118.68(17) . . ?
O4 C54 C49 114.60(15) . . ?
O4 C54 C53 124.61(16) . . ?
C53 C54 C49 120.79(17) . . ?
O3 C55 C56 105.53(15) . . ?
O3 C55 C57 110.70(16) . . ?
C57 C55 C56 112.08(17) . . ?
O4 C58 C59 110.52(16) . . ?
O4 C58 C60 104.76(18) . . ?
C60 C58 C59 112.66(19) . . ?
C62 C61 P3 108.61(11) . . ?
C66 C61 P3 117.26(12) . . ?
C66 C61 C62 109.14(13) . . ?
C63 C62 C61 112.35(15) . . ?
C64 C63 C62 111.41(16) . . ?
C65 C64 C63 109.87(16) . . ?
C64 C65 C66 111.24(16) . . ?
C65 C66 C61 111.24(15) . . ?
C68 C67 P3 112.56(11) . . ?
C68 C67 C72 109.95(15) . . ?
C72 C67 P3 110.09(11) . . ?
C67 C68 C69 111.38(15) . . ?
C70 C69 C68 111.56(16) . . ?
C69 C70 C71 110.67(16) . . ?
C70 C71 C72 111.17(17) . . ?
C71 C72 C67 112.15(15) . . ?
F1 P4 F1 180.0 2_766 . ?
F1 P4 F2 90.02(6) . . ?
F1 P4 F2 89.98(6) 2_766 . ?
F1 P4 F2 89.97(6) . 2_766 ?
F1 P4 F2 90.03(6) 2_766 2_766 ?
F1 P4 F3 89.99(6) . 2_766 ?
F1 P4 F3 90.01(6) 2_766 2_766 ?
F1 P4 F3 90.01(6) . . ?
F1 P4 F3 89.99(6) 2_766 . ?
F2 P4 F2 180.0 2_766 . ?
F3 P4 F2 89.82(6) . . ?
F3 P4 F2 90.18(6) . 2_766 ?
F3 P4 F2 89.82(6) 2_766 2_766 ?
F3 P4 F2 90.18(6) 2_766 . ?
F3 P4 F3 180.0 2_766 . ?
F4 P5 F4 180.0 . 2_755 ?
F4 P5 F5 89.99(11) . . ?
F4 P5 F5 90.02(11) . 2_755 ?
F4 P5 F5 90.01(11) 2_755 . ?
F4 P5 F5 89.99(11) 2_755 2_755 ?
F4 P5 F6 90.11(6) . 2_755 ?
F4 P5 F6 89.89(6) . . ?
F4 P5 F6 90.11(6) 2_755 . ?
F4 P5 F6 89.89(6) 2_755 2_755 ?
F5 P5 F5 180.0 2_755 . ?
F5 P5 F6 89.39(7) . . ?
F5 P5 F6 89.39(7) 2_755 2_755 ?
F5 P5 F6 90.61(7) . 2_755 ?
F5 P5 F6 90.61(7) 2_755 . ?
F6 P5 F6 180.0 2_755 . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.043 0.239 0.711 11 0 ' '
2 0.324 0.719 0.022 14 0 ' '
3 0.500 0.000 0.000 72 10 ' '
4 0.412 0.188 0.229 9 0 ' '
5 0.587 0.812 0.771 9 0 ' '
6 0.676 0.281 0.978 14 0 ' '
7 0.957 0.761 0.289 11 0 ' '

_olex2_submission_special_instructions 'No special instructions were received'
