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

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

data_kf011_0m
_database_code_depnum_ccdc_archive 'CCDC 1510340'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_audit_creation_date             2016-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C54 H44 Br F P3 Pd, C H2 Cl2, C F3 O3 S'
_chemical_formula_sum            'C56 H46 Br Cl2 F4 O3 P3 Pd S'
_chemical_formula_weight         1225.19
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.108(3)
_cell_length_b                   12.500(2)
_cell_length_c                   18.240(4)
_cell_angle_alpha                76.070(11)
_cell_angle_beta                 74.442(11)
_cell_angle_gamma                82.349(11)
_cell_volume                     2574.3(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1330 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.8822.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5805
_exptl_crystal_description       block
_exptl_crystal_F_000             1235.4412
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41779
_diffrn_reflns_theta_full        27.8461
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.19
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.9641
_diffrn_measured_fraction_theta_max 0.9641
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9130
_reflns_number_total             11801
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         2.6265
_refine_diff_density_min         -1.3429
_refine_diff_density_rms         0.1969
_refine_ls_d_res_high            0.7608
_refine_ls_d_res_low             17.1616
_refine_ls_goodness_of_fit_ref   1.0550
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    91
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.0550
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+7.9951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1647
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C0aa(H0aa,H0ab)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C6(H6), C5(H5), C4(H4), C3(H3),
 C2(H2), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C12(H12), C11(H11),
 C10(H10), C9(H9), C8(H8), C42(H42), C41(H41), C40(H40), C39(H39), C38(H38),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
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_refinement_flags_posn
Pd1 Pd 0.10628(3) 0.64290(3) 0.70371(2) 0.01471(10) Uani 1.000000 .
Br1 Br 0.18229(4) 0.50476(4) 0.61972(3) 0.02504(13) Uani 1.000000 .
P2 P -0.03013(10) 0.91602(10) 0.65811(7) 0.0194(3) Uani 1.000000 .
P1 P -0.05335(10) 0.54024(10) 0.76203(7) 0.0177(2) Uani 1.000000 .
F0aa F 0.0675(2) 0.8683(2) 0.59753(16) 0.0238(6) Uani 1.000000 .
P3 P 0.28553(9) 0.71485(10) 0.67047(7) 0.0156(2) Uani 1.000000 .
Cl1 Cl -0.1787(2) 0.08597(18) 1.02591(12) 0.0664(5) Uani 1.000000 .
F2 F -0.5026(6) 0.9841(5) 0.8506(4) 0.115(2) Uani 1.000000 .
C19 C 0.0425(4) 0.7507(4) 0.7734(3) 0.0173(9) Uani 1.000000 .
C48 C 0.3493(4) 0.9345(4) 0.6096(3) 0.0233(10) Uani 1.000000 .
O3 O -0.3884(5) 1.2449(4) 0.8459(3) 0.0638(15) Uani 1.000000 .
C0aa C -0.2861(8) 0.1696(7) 0.9889(5) 0.070(2) Uani 1.000000 .
C1 C -0.1404(4) 0.5238(4) 0.6995(3) 0.0211(10) Uani 1.000000 .
C2 C -0.1075(4) 0.5620(4) 0.6198(3) 0.0227(10) Uani 1.000000 .
C3 C -0.1711(5) 0.5435(4) 0.5719(3) 0.0297(12) Uani 1.000000 .
C4 C -0.2677(4) 0.4860(4) 0.6037(3) 0.0270(11) Uani 1.000000 .
C5 C -0.3029(5) 0.4490(5) 0.6829(4) 0.0364(14) Uani 1.000000 .
C6 C -0.2402(5) 0.4692(5) 0.7312(3) 0.0345(13) Uani 1.000000 .
C13 C -0.0006(4) 0.4021(4) 0.8042(3) 0.0247(10) Uani 1.000000 .
C18 C 0.0874(5) 0.3935(5) 0.8405(4) 0.0397(14) Uani 1.000000 .
C17 C 0.1321(6) 0.2923(6) 0.8757(4) 0.0516(18) Uani 1.000000 .
C16 C 0.0866(8) 0.1974(6) 0.8740(4) 0.060(2) Uani 1.000000 .
C15 C -0.0001(9) 0.2040(5) 0.8384(4) 0.062(2) Uani 1.000000 .
C14 C -0.0438(7) 0.3067(5) 0.8032(4) 0.0444(16) Uani 1.000000 .
C7 C -0.1575(4) 0.5825(4) 0.8444(3) 0.0232(10) Uani 1.000000 .
C8 C -0.2228(4) 0.6812(4) 0.8306(3) 0.0262(11) Uani 1.000000 .
C9 C -0.2977(5) 0.7218(5) 0.8915(4) 0.0352(13) Uani 1.000000 .
C10 C -0.3081(5) 0.6637(5) 0.9661(4) 0.0426(15) Uani 1.000000 .
C11 C -0.2444(6) 0.5650(6) 0.9813(4) 0.0506(18) Uani 1.000000 .
C12 C -0.1683(5) 0.5232(5) 0.9210(3) 0.0385(14) Uani 1.000000 .
C24 C 0.0485(4) 0.7160(4) 0.8513(3) 0.0221(10) Uani 1.000000 .
C23 C -0.0006(5) 0.7803(5) 0.9056(3) 0.0303(12) Uani 1.000000 .
C22 C -0.0576(5) 0.8808(5) 0.8849(3) 0.0339(13) Uani 1.000000 .
C21 C -0.0613(4) 0.9204(4) 0.8081(3) 0.0271(11) Uani 1.000000 .
C20 C -0.0106(4) 0.8559(4) 0.7527(3) 0.0186(9) Uani 1.000000 .
C31 C -0.1571(4) 0.8880(4) 0.6391(3) 0.0216(10) Uani 1.000000 .
C36 C -0.2601(4) 0.9203(4) 0.6852(3) 0.0302(12) Uani 1.000000 .
C35 C -0.3608(5) 0.9057(5) 0.6696(4) 0.0364(13) Uani 1.000000 .
C34 C -0.3573(5) 0.8571(5) 0.6081(4) 0.0376(14) Uani 1.000000 .
C33 C -0.2551(5) 0.8241(5) 0.5622(4) 0.0359(13) Uani 1.000000 .
C32 C -0.1541(4) 0.8390(4) 0.5777(3) 0.0278(11) Uani 1.000000 .
C25 C -0.0189(4) 1.0601(4) 0.6359(3) 0.0235(10) Uani 1.000000 .
C30 C -0.0970(4) 1.1325(4) 0.6006(3) 0.0281(11) Uani 1.000000 .
C29 C -0.0858(5) 1.2453(4) 0.5848(4) 0.0324(12) Uani 1.000000 .
C28 C 0.0026(5) 1.2850(4) 0.6040(3) 0.0330(12) Uani 1.000000 .
C27 C 0.0794(5) 1.2123(5) 0.6370(3) 0.0320(12) Uani 1.000000 .
C26 C 0.0697(4) 1.1005(4) 0.6542(3) 0.0287(11) Uani 1.000000 .
C37 C 0.3643(4) 0.6281(4) 0.7379(3) 0.0187(9) Uani 1.000000 .
C38 C 0.3510(4) 0.5142(4) 0.7573(3) 0.0259(11) Uani 1.000000 .
C39 C 0.4085(5) 0.4448(5) 0.8078(3) 0.0311(12) Uani 1.000000 .
C40 C 0.4775(4) 0.4864(5) 0.8415(3) 0.0299(12) Uani 1.000000 .
C41 C 0.4916(5) 0.5973(5) 0.8226(3) 0.0339(13) Uani 1.000000 .
C42 C 0.4366(4) 0.6680(5) 0.7705(3) 0.0278(11) Uani 1.000000 .
C43 C 0.3016(4) 0.8563(4) 0.6760(3) 0.0192(9) Uani 1.000000 .
C47 C 0.3689(4) 1.0386(4) 0.6173(3) 0.0297(12) Uani 1.000000 .
C46 C 0.3419(5) 1.0646(4) 0.6891(4) 0.0316(12) Uani 1.000000 .
C45 C 0.2927(4) 0.9891(4) 0.7553(3) 0.0283(11) Uani 1.000000 .
C44 C 0.2719(4) 0.8849(4) 0.7487(3) 0.0229(10) Uani 1.000000 .
C49 C 0.3715(4) 0.7053(4) 0.5732(3) 0.0170(9) Uani 1.000000 .
C54 C 0.4814(4) 0.6548(4) 0.5606(3) 0.0272(11) Uani 1.000000 .
C53 C 0.5416(5) 0.6476(5) 0.4855(3) 0.0319(12) Uani 1.000000 .
C52 C 0.4954(5) 0.6910(4) 0.4230(3) 0.0284(11) Uani 1.000000 .
C51 C 0.3866(5) 0.7436(5) 0.4351(3) 0.0292(11) Uani 1.000000 .
C50 C 0.3242(4) 0.7487(5) 0.5101(3) 0.0268(11) Uani 1.000000 .
F4 F -0.5992(7) 1.1459(7) 0.8472(7) 0.165(4) Uani 1.000000 .
S1 S -0.38055(18) 1.14948(15) 0.81436(10) 0.0515(4) Uani 1.000000 .
O1 O -0.2941(6) 1.0693(7) 0.8368(7) 0.145(4) Uani 1.000000 .
Cl2 Cl -0.3377(3) 0.2727(3) 1.0388(2) 0.1276(13) Uani 1.000000 .
O2 O -0.3971(13) 1.1646(8) 0.7414(4) 0.187(6) Uani 1.000000 .
F3 F -0.5376(7) 1.0856(7) 0.9385(5) 0.152(3) Uani 1.000000 .
C55 C -0.5050(11) 1.0820(10) 0.8694(7) 0.092(3) Uani 1.000000 .
H21 H -0.0982(4) 0.9912(4) 0.7927(3) 0.0326(13) Uiso 1.000000 R
H22 H -0.0941(5) 0.9227(5) 0.9230(3) 0.0407(15) Uiso 1.000000 R
H23 H 0.0053(5) 0.7543(5) 0.9580(3) 0.0363(14) Uiso 1.000000 R
H24 H 0.0872(4) 0.6465(4) 0.8673(3) 0.0265(12) Uiso 1.000000 R
H6 H -0.2660(5) 0.4454(5) 0.7861(3) 0.0414(16) Uiso 1.000000 R
H5 H -0.3701(5) 0.4096(5) 0.7048(4) 0.0436(16) Uiso 1.000000 R
H4 H -0.3105(4) 0.4718(4) 0.5708(3) 0.0325(13) Uiso 1.000000 R
H3 H -0.1479(5) 0.5705(4) 0.5171(3) 0.0356(14) Uiso 1.000000 R
H2 H -0.0404(4) 0.6016(4) 0.5975(3) 0.0273(12) Uiso 1.000000 R
H14 H -0.1042(7) 0.3106(5) 0.7782(4) 0.053(2) Uiso 1.000000 R
H15 H -0.0310(9) 0.1385(5) 0.8374(4) 0.075(3) Uiso 1.000000 R
H16 H 0.1160(8) 0.1272(6) 0.8979(4) 0.073(3) Uiso 1.000000 R
H17 H 0.1928(6) 0.2882(6) 0.9005(4) 0.062(2) Uiso 1.000000 R
H18 H 0.1184(5) 0.4589(5) 0.8414(4) 0.0477(17) Uiso 1.000000 R
H12 H -0.1243(5) 0.4551(5) 0.9319(3) 0.0462(17) Uiso 1.000000 R
H11 H -0.2524(6) 0.5250(6) 1.0336(4) 0.061(2) Uiso 1.000000 R
H10 H -0.3596(5) 0.6915(5) 1.0078(4) 0.0511(18) Uiso 1.000000 R
H9 H -0.3416(5) 0.7901(5) 0.8812(4) 0.0423(16) Uiso 1.000000 R
H8 H -0.2164(4) 0.7218(4) 0.7786(3) 0.0315(13) Uiso 1.000000 R
H42 H 0.4486(4) 0.7446(5) 0.7570(3) 0.0333(13) Uiso 1.000000 R
H41 H 0.5396(5) 0.6260(5) 0.8456(3) 0.0407(15) Uiso 1.000000 R
H40 H 0.5152(4) 0.4384(5) 0.8777(3) 0.0359(14) Uiso 1.000000 R
H39 H 0.4006(5) 0.3675(5) 0.8195(3) 0.0374(14) Uiso 1.000000 R
H38 H 0.3019(4) 0.4849(4) 0.7355(3) 0.0311(13) Uiso 1.000000 R
H44 H 0.2374(4) 0.8333(4) 0.7939(3) 0.0275(12) Uiso 1.000000 R
H45 H 0.2731(4) 1.0081(4) 0.8048(3) 0.0340(13) Uiso 1.000000 R
H46 H 0.3572(5) 1.1350(4) 0.6935(4) 0.0379(15) Uiso 1.000000 R
H47 H 0.4012(4) 1.0917(4) 0.5723(3) 0.0357(14) Uiso 1.000000 R
H48 H 0.3682(4) 0.9170(4) 0.5596(3) 0.0280(12) Uiso 1.000000 R
H50 H 0.2480(4) 0.7825(5) 0.5184(3) 0.0321(13) Uiso 1.000000 R
H51 H 0.3544(5) 0.7764(5) 0.3921(3) 0.0351(14) Uiso 1.000000 R
H52 H 0.5377(5) 0.6850(4) 0.3719(3) 0.0341(14) Uiso 1.000000 R
H53 H 0.6168(5) 0.6116(5) 0.4772(3) 0.0383(15) Uiso 1.000000 R
H54 H 0.5155(4) 0.6251(4) 0.6031(3) 0.0327(13) Uiso 1.000000 R
H32 H -0.0826(4) 0.8161(4) 0.5466(3) 0.0333(13) Uiso 1.000000 R
H33 H -0.2542(5) 0.7912(5) 0.5202(4) 0.0431(16) Uiso 1.000000 R
H34 H -0.4273(5) 0.8466(5) 0.5976(4) 0.0452(17) Uiso 1.000000 R
H35 H -0.4324(5) 0.9286(5) 0.7006(4) 0.0437(16) Uiso 1.000000 R
H36 H -0.2612(4) 0.9526(4) 0.7275(3) 0.0362(14) Uiso 1.000000 R
H26 H 0.1228(4) 1.0512(4) 0.6783(3) 0.0344(13) Uiso 1.000000 R
H27 H 0.1410(5) 1.2399(5) 0.6483(3) 0.0384(15) Uiso 1.000000 R
H28 H 0.0093(5) 1.3623(4) 0.5942(3) 0.0395(15) Uiso 1.000000 R
H29 H -0.1384(5) 1.2955(4) 0.5608(4) 0.0389(15) Uiso 1.000000 R
H30 H -0.1571(4) 1.1049(4) 0.5877(3) 0.0338(13) Uiso 1.000000 R
H0aa H -0.2551(8) 0.2025(7) 0.9331(5) 0.084(3) Uiso 1.000000 R
H0ab H -0.3496(8) 0.1244(7) 0.9931(5) 0.084(3) Uiso 1.000000 R


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 Br1 2.5039(7) . ?
Pd1 P1 2.3269(13) . ?
Pd1 P3 2.3321(12) . ?
Pd1 C19 2.012(5) . ?
P2 F0aa 1.550(3) . ?
P2 C20 1.772(5) . ?
P2 C31 1.759(5) . ?
P2 C25 1.764(5) . ?
P1 C1 1.809(5) . ?
P1 C13 1.820(5) . ?
P1 C7 1.821(5) . ?
P3 C37 1.820(5) . ?
P3 C43 1.833(5) . ?
P3 C49 1.824(5) . ?
Cl1 C0aa 1.734(9) . ?
F2 C55 1.344(12) . ?
C19 C24 1.400(7) . ?
C19 C20 1.398(7) . ?
C48 C43 1.401(7) . ?
C48 C47 1.399(7) . ?
C48 H48 0.9500 . ?
O3 S1 1.426(5) . ?
C0aa Cl2 1.711(9) . ?
C0aa H0aa 0.9900 . ?
C0aa H0ab 0.9900 . ?
C1 C2 1.381(7) . ?
C1 C6 1.384(7) . ?
C2 C3 1.384(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C13 C18 1.378(8) . ?
C13 C14 1.370(8) . ?
C18 C17 1.384(9) . ?
C18 H18 0.9500 . ?
C17 C16 1.384(11) . ?
C17 H17 0.9500 . ?
C16 C15 1.360(12) . ?
C16 H16 0.9500 . ?
C15 C14 1.394(9) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C7 C8 1.381(7) . ?
C7 C12 1.396(8) . ?
C8 C9 1.387(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.360(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C24 C23 1.387(7) . ?
C24 H24 0.9500 . ?
C23 C22 1.370(8) . ?
C23 H23 0.9500 . ?
C22 C21 1.380(8) . ?
C22 H22 0.9500 . ?
C21 C20 1.406(7) . ?
C21 H21 0.9500 . ?
C31 C36 1.375(7) . ?
C31 C32 1.391(7) . ?
C36 C35 1.368(7) . ?
C36 H36 0.9500 . ?
C35 C34 1.386(8) . ?
C35 H35 0.9500 . ?
C34 C33 1.370(8) . ?
C34 H34 0.9500 . ?
C33 C32 1.371(7) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C25 C30 1.395(7) . ?
C25 C26 1.390(7) . ?
C30 C29 1.387(7) . ?
C30 H30 0.9500 . ?
C29 C28 1.392(8) . ?
C29 H29 0.9500 . ?
C28 C27 1.365(8) . ?
C28 H28 0.9500 . ?
C27 C26 1.370(7) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C37 C38 1.402(7) . ?
C37 C42 1.380(7) . ?
C38 C39 1.372(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.398(7) . ?
C47 C46 1.369(8) . ?
C47 H47 0.9500 . ?
C46 C45 1.385(8) . ?
C46 H46 0.9500 . ?
C45 C44 1.397(7) . ?
C45 H45 0.9500 . ?
C44 H44 0.9500 . ?
C49 C54 1.379(6) . ?
C49 C50 1.384(7) . ?
C54 C53 1.387(7) . ?
C54 H54 0.9500 . ?
C53 C52 1.368(8) . ?
C53 H53 0.9500 . ?
C52 C51 1.379(8) . ?
C52 H52 0.9500 . ?
C51 C50 1.387(7) . ?
C51 H51 0.9500 . ?
C50 H50 0.9500 . ?
F4 C55 1.398(14) . ?
S1 O1 1.421(8) . ?
S1 O2 1.364(7) . ?
S1 C55 1.763(13) . ?
F3 C55 1.225(12) . ?

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 Br1 88.21(3) . . ?
P3 Pd1 Br1 91.34(3) . . ?
P3 Pd1 P1 165.15(4) . . ?
C19 Pd1 Br1 178.40(12) . . ?
C19 Pd1 P1 90.31(12) . . ?
C19 Pd1 P3 89.93(12) . . ?
C20 P2 F0aa 108.81(19) . . ?
C31 P2 F0aa 104.2(2) . . ?
C31 P2 C20 116.1(2) . . ?
C25 P2 F0aa 106.7(2) . . ?
C25 P2 C20 110.9(2) . . ?
C25 P2 C31 109.5(2) . . ?
C1 P1 Pd1 117.02(16) . . ?
C13 P1 Pd1 107.00(17) . . ?
C13 P1 C1 106.7(2) . . ?
C7 P1 Pd1 117.68(16) . . ?
C7 P1 C1 103.9(2) . . ?
C7 P1 C13 103.2(2) . . ?
C37 P3 Pd1 105.53(15) . . ?
C43 P3 Pd1 122.16(15) . . ?
C43 P3 C37 104.3(2) . . ?
C49 P3 Pd1 114.28(14) . . ?
C49 P3 C37 105.9(2) . . ?
C49 P3 C43 103.3(2) . . ?
C24 C19 Pd1 117.0(3) . . ?
C20 C19 Pd1 126.6(3) . . ?
C20 C19 C24 116.3(4) . . ?
C47 C48 C43 119.6(5) . . ?
H48 C48 C43 120.2(3) . . ?
H48 C48 C47 120.2(3) . . ?
Cl2 C0aa Cl1 110.8(5) . . ?
H0aa C0aa Cl1 109.5(3) . . ?
H0aa C0aa Cl2 109.5(3) . . ?
H0ab C0aa Cl1 109.5(3) . . ?
H0ab C0aa Cl2 109.5(4) . . ?
H0ab C0aa H0aa 108.1 . . ?
C2 C1 P1 121.1(3) . . ?
C6 C1 P1 120.0(4) . . ?
C6 C1 C2 118.9(5) . . ?
C3 C2 C1 120.8(5) . . ?
H2 C2 C1 119.6(3) . . ?
H2 C2 C3 119.6(3) . . ?
C4 C3 C2 119.8(5) . . ?
H3 C3 C2 120.1(3) . . ?
H3 C3 C4 120.1(3) . . ?
C5 C4 C3 120.2(5) . . ?
H4 C4 C3 119.9(3) . . ?
H4 C4 C5 119.9(3) . . ?
C6 C5 C4 120.0(5) . . ?
H5 C5 C4 120.0(3) . . ?
H5 C5 C6 120.0(3) . . ?
C5 C6 C1 120.2(5) . . ?
H6 C6 C1 119.9(3) . . ?
H6 C6 C5 119.9(3) . . ?
C18 C13 P1 117.6(4) . . ?
C14 C13 P1 124.3(5) . . ?
C14 C13 C18 118.1(5) . . ?
C17 C18 C13 122.1(6) . . ?
H18 C18 C13 119.0(3) . . ?
H18 C18 C17 119.0(4) . . ?
C16 C17 C18 118.5(7) . . ?
H17 C17 C18 120.7(4) . . ?
H17 C17 C16 120.7(4) . . ?
C15 C16 C17 120.4(6) . . ?
H16 C16 C17 119.8(4) . . ?
H16 C16 C15 119.8(4) . . ?
C14 C15 C16 120.1(7) . . ?
H15 C15 C16 119.9(4) . . ?
H15 C15 C14 119.9(4) . . ?
C15 C14 C13 120.8(7) . . ?
H14 C14 C13 119.6(4) . . ?
H14 C14 C15 119.6(4) . . ?
C8 C7 P1 118.2(4) . . ?
C12 C7 P1 122.7(4) . . ?
C12 C7 C8 119.0(5) . . ?
C9 C8 C7 120.9(5) . . ?
H8 C8 C7 119.5(3) . . ?
H8 C8 C9 119.5(4) . . ?
C10 C9 C8 119.9(6) . . ?
H9 C9 C8 120.0(4) . . ?
H9 C9 C10 120.0(3) . . ?
C11 C10 C9 120.2(5) . . ?
H10 C10 C9 119.9(3) . . ?
H10 C10 C11 119.9(4) . . ?
C12 C11 C10 120.7(6) . . ?
H11 C11 C10 119.6(4) . . ?
H11 C11 C12 119.6(4) . . ?
C11 C12 C7 119.2(6) . . ?
H12 C12 C7 120.4(3) . . ?
H12 C12 C11 120.4(4) . . ?
C23 C24 C19 121.8(5) . . ?
H24 C24 C19 119.1(3) . . ?
H24 C24 C23 119.1(3) . . ?
C22 C23 C24 120.9(5) . . ?
H23 C23 C24 119.6(3) . . ?
H23 C23 C22 119.6(3) . . ?
C21 C22 C23 119.3(5) . . ?
H22 C22 C23 120.3(3) . . ?
H22 C22 C21 120.3(3) . . ?
C20 C21 C22 119.9(5) . . ?
H21 C21 C22 120.0(3) . . ?
H21 C21 C20 120.0(3) . . ?
C19 C20 P2 124.2(3) . . ?
C21 C20 P2 114.0(4) . . ?
C21 C20 C19 121.6(4) . . ?
C36 C31 P2 117.7(4) . . ?
C32 C31 P2 121.4(4) . . ?
C32 C31 C36 120.8(5) . . ?
C35 C36 C31 119.6(5) . . ?
H36 C36 C31 120.2(3) . . ?
H36 C36 C35 120.2(4) . . ?
C34 C35 C36 119.4(5) . . ?
H35 C35 C36 120.3(4) . . ?
H35 C35 C34 120.3(3) . . ?
C33 C34 C35 121.5(5) . . ?
H34 C34 C35 119.3(3) . . ?
H34 C34 C33 119.3(3) . . ?
C32 C33 C34 119.2(5) . . ?
H33 C33 C34 120.4(3) . . ?
H33 C33 C32 120.4(3) . . ?
C33 C32 C31 119.6(5) . . ?
H32 C32 C31 120.2(3) . . ?
H32 C32 C33 120.2(3) . . ?
C30 C25 P2 120.9(4) . . ?
C26 C25 P2 118.7(4) . . ?
C26 C25 C30 120.4(5) . . ?
C29 C30 C25 119.1(5) . . ?
H30 C30 C25 120.5(3) . . ?
H30 C30 C29 120.5(3) . . ?
C28 C29 C30 120.1(5) . . ?
H29 C29 C30 120.0(3) . . ?
H29 C29 C28 120.0(3) . . ?
C27 C28 C29 119.7(5) . . ?
H28 C28 C29 120.1(3) . . ?
H28 C28 C27 120.1(3) . . ?
C26 C27 C28 121.5(5) . . ?
H27 C27 C28 119.3(3) . . ?
H27 C27 C26 119.3(3) . . ?
C27 C26 C25 119.2(5) . . ?
H26 C26 C25 120.4(3) . . ?
H26 C26 C27 120.4(3) . . ?
C38 C37 P3 117.8(4) . . ?
C42 C37 P3 123.8(4) . . ?
C42 C37 C38 118.4(4) . . ?
C39 C38 C37 120.3(5) . . ?
H38 C38 C37 119.8(3) . . ?
H38 C38 C39 119.8(3) . . ?
C40 C39 C38 120.4(5) . . ?
H39 C39 C38 119.8(3) . . ?
H39 C39 C40 119.8(3) . . ?
C41 C40 C39 119.6(5) . . ?
H40 C40 C39 120.2(3) . . ?
H40 C40 C41 120.2(3) . . ?
C42 C41 C40 120.7(5) . . ?
H41 C41 C40 119.7(3) . . ?
H41 C41 C42 119.7(3) . . ?
C41 C42 C37 120.4(5) . . ?
H42 C42 C37 119.8(3) . . ?
H42 C42 C41 119.8(3) . . ?
C48 C43 P3 121.5(4) . . ?
C44 C43 P3 119.3(4) . . ?
C44 C43 C48 119.1(4) . . ?
C46 C47 C48 120.6(5) . . ?
H47 C47 C48 119.7(3) . . ?
H47 C47 C46 119.7(3) . . ?
C45 C46 C47 120.7(5) . . ?
H46 C46 C47 119.7(3) . . ?
H46 C46 C45 119.7(3) . . ?
C44 C45 C46 119.6(5) . . ?
H45 C45 C46 120.2(3) . . ?
H45 C45 C44 120.2(3) . . ?
C45 C44 C43 120.4(5) . . ?
H44 C44 C43 119.8(3) . . ?
H44 C44 C45 119.8(3) . . ?
C54 C49 P3 122.1(4) . . ?
C50 C49 P3 118.8(4) . . ?
C50 C49 C54 119.1(4) . . ?
C53 C54 C49 119.6(5) . . ?
H54 C54 C49 120.2(3) . . ?
H54 C54 C53 120.2(3) . . ?
C52 C53 C54 121.5(5) . . ?
H53 C53 C54 119.2(3) . . ?
H53 C53 C52 119.2(3) . . ?
C51 C52 C53 119.1(5) . . ?
H52 C52 C53 120.5(3) . . ?
H52 C52 C51 120.5(3) . . ?
C50 C51 C52 120.0(5) . . ?
H51 C51 C52 120.0(3) . . ?
H51 C51 C50 120.0(3) . . ?
C51 C50 C49 120.7(5) . . ?
H50 C50 C49 119.6(3) . . ?
H50 C50 C51 119.6(3) . . ?
O1 S1 O3 111.7(4) . . ?
O2 S1 O3 117.9(5) . . ?
O2 S1 O1 119.3(7) . . ?
C55 S1 O3 103.8(5) . . ?
C55 S1 O1 100.2(6) . . ?
C55 S1 O2 99.8(6) . . ?
F4 C55 F2 106.3(8) . . ?
S1 C55 F2 109.9(9) . . ?
S1 C55 F4 107.4(8) . . ?
F3 C55 F2 117.6(11) . . ?
F3 C55 F4 96.0(12) . . ?
F3 C55 S1 117.5(8) . . ?

_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_KF002_0m
_database_code_depnum_ccdc_archive 'CCDC 1510341'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_audit_creation_date             2016-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C54 H44 Br F2 P3 Pd, 1.5(C6 H6)'
_chemical_formula_sum            'C63 H53 Br F2 P3 Pd'
_chemical_formula_weight         1127.36
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.2250(5)
_cell_length_b                   12.6710(5)
_cell_length_c                   19.4112(8)
_cell_angle_alpha                98.543(2)
_cell_angle_beta                 90.489(2)
_cell_angle_gamma                118.142(2)
_cell_volume                     2611.30(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.57
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0884 before and 0.0345 after correction.
The Ratio of minimum to maximum transmission is 0.9438.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4337
_exptl_crystal_description       block
_exptl_crystal_F_000             1148.4935
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38726
_diffrn_reflns_theta_full        27.5806
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.85
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                10300
_reflns_number_total             12045
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.4758
_refine_diff_density_min         -1.1381
_refine_diff_density_rms         0.0952
_refine_ls_d_res_high            0.7675
_refine_ls_d_res_low             11.0045
_refine_ls_goodness_of_fit_ref   1.0313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    106
_refine_ls_number_parameters     630
_refine_ls_number_reflns         12045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.0313
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+1.7868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0717
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
;
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_refinement_flags_posn
Pd1 Pd 0.631672(13) 0.639743(13) 0.309493(7) 0.01263(4) Uani 1.000000 .
Br1 Br 0.66010(2) 0.73023(2) 0.436836(10) 0.02765(6) Uani 1.000000 .
P1 P 0.80737(5) 0.61291(5) 0.32739(2) 0.01447(10) Uani 1.000000 .
P2 P 0.72913(5) 0.74586(5) 0.13923(2) 0.01687(11) Uani 1.000000 .
P3 P 0.44224(5) 0.64026(5) 0.29256(2) 0.01391(10) Uani 1.000000 .
F1 F 0.62363(11) 0.73690(11) 0.08035(6) 0.0218(3) Uani 1.000000 .
F2 F 0.83392(11) 0.75448(11) 0.19860(6) 0.0208(2) Uani 1.000000 .
C1 C 0.88036(19) 0.56643(19) 0.25541(10) 0.0182(4) Uani 1.000000 .
C2 C 1.00424(19) 0.6356(2) 0.24313(10) 0.0222(4) Uani 1.000000 .
H2 H 1.05455(19) 0.7121(2) 0.27206(10) 0.0267(5) Uiso 1.000000 R
C3 C 1.0553(2) 0.5935(2) 0.18854(11) 0.0273(5) Uani 1.000000 .
H3 H 1.1399(2) 0.6416(2) 0.18056(11) 0.0328(6) Uiso 1.000000 R
C4 C 0.9836(2) 0.4828(2) 0.14630(12) 0.0321(5) Uani 1.000000 .
H4 H 1.0185(2) 0.4543(2) 0.10925(12) 0.0385(7) Uiso 1.000000 R
C5 C 0.8604(2) 0.4133(2) 0.15824(13) 0.0359(6) Uani 1.000000 .
H5 H 0.8106(2) 0.3369(2) 0.12915(13) 0.0431(7) Uiso 1.000000 R
C6 C 0.8090(2) 0.4543(2) 0.21233(12) 0.0293(5) Uani 1.000000 .
H6 H 0.7244(2) 0.4055(2) 0.22011(12) 0.0351(6) Uiso 1.000000 R
C7 C 0.7739(2) 0.49422(18) 0.37949(10) 0.0203(4) Uani 1.000000 .
C8 C 0.8646(2) 0.4611(2) 0.39411(13) 0.0328(5) Uani 1.000000 .
H8 H 0.9427(2) 0.4981(2) 0.37521(13) 0.0393(6) Uiso 1.000000 R
C9 C 0.8409(3) 0.3744(3) 0.43606(14) 0.0461(7) Uani 1.000000 .
H9 H 0.9034(3) 0.3533(3) 0.44650(14) 0.0553(9) Uiso 1.000000 R
C10 C 0.7265(3) 0.3189(2) 0.46271(13) 0.0469(8) Uani 1.000000 .
H10 H 0.7108(3) 0.2599(2) 0.49168(13) 0.0562(9) Uiso 1.000000 R
C11 C 0.6358(3) 0.3485(2) 0.44749(13) 0.0406(7) Uani 1.000000 .
H11 H 0.5569(3) 0.3089(2) 0.46532(13) 0.0487(8) Uiso 1.000000 R
C12 C 0.6586(2) 0.4361(2) 0.40608(11) 0.0280(5) Uani 1.000000 .
H12 H 0.5955(2) 0.4565(2) 0.39589(11) 0.0336(6) Uiso 1.000000 R
C13 C 0.93438(18) 0.75015(18) 0.37861(10) 0.0173(4) Uani 1.000000 .
C14 C 0.9665(2) 0.7565(2) 0.44849(10) 0.0246(5) Uani 1.000000 .
H14 H 0.9287(2) 0.6859(2) 0.46949(10) 0.0295(6) Uiso 1.000000 R
C15 C 1.0545(2) 0.8670(2) 0.48775(12) 0.0340(6) Uani 1.000000 .
H15 H 1.0774(2) 0.8708(2) 0.53531(12) 0.0408(7) Uiso 1.000000 R
C16 C 1.1087(2) 0.9707(2) 0.45828(13) 0.0327(6) Uani 1.000000 .
H16 H 1.1669(2) 1.0460(2) 0.48574(13) 0.0392(7) Uiso 1.000000 R
C17 C 1.0780(2) 0.9647(2) 0.38911(14) 0.0302(5) Uani 1.000000 .
H17 H 1.1162(2) 1.0358(2) 0.36852(14) 0.0362(6) Uiso 1.000000 R
C18 C 0.99169(19) 0.8554(2) 0.34907(12) 0.0243(5) Uani 1.000000 .
H18 H 0.97138(19) 0.8521(2) 0.30118(12) 0.0291(5) Uiso 1.000000 R
C19 C 0.59298(17) 0.54539(18) 0.21145(9) 0.0150(4) Uani 1.000000 .
C20 C 0.51483(19) 0.41986(18) 0.20812(10) 0.0195(4) Uani 1.000000 .
H20 H 0.48960(19) 0.38918(18) 0.25031(10) 0.0234(5) Uiso 1.000000 R
C21 C 0.4736(2) 0.3396(2) 0.14490(11) 0.0240(5) Uani 1.000000 .
H21 H 0.4218(2) 0.2552(2) 0.14420(11) 0.0288(5) Uiso 1.000000 R
C22 C 0.5082(2) 0.3830(2) 0.08300(10) 0.0249(5) Uani 1.000000 .
H22 H 0.4812(2) 0.3286(2) 0.03960(10) 0.0299(6) Uiso 1.000000 R
C23 C 0.58230(19) 0.5064(2) 0.08477(10) 0.0206(4) Uani 1.000000 .
H23 H 0.60403(19) 0.5364(2) 0.04211(10) 0.0247(5) Uiso 1.000000 R
C24 C 0.62614(18) 0.58831(18) 0.14855(10) 0.0164(4) Uani 1.000000 .
C25 C 0.83691(19) 0.7633(2) 0.07168(10) 0.0229(4) Uani 1.000000 .
C26 C 0.8397(3) 0.8245(2) 0.01736(13) 0.0359(6) Uani 1.000000 .
H26 H 0.7849(3) 0.8579(2) 0.01490(13) 0.0431(7) Uiso 1.000000 R
C27 C 0.9224(3) 0.8368(3) -0.03329(14) 0.0485(7) Uani 1.000000 .
H27 H 0.9254(3) 0.8804(3) -0.06966(14) 0.0581(9) Uiso 1.000000 R
C28 C 0.9997(3) 0.7865(3) -0.03121(14) 0.0440(7) Uani 1.000000 .
H28 H 1.0555(3) 0.7947(3) -0.06633(14) 0.0528(8) Uiso 1.000000 R
C29 C 0.9968(2) 0.7243(3) 0.02157(13) 0.0389(6) Uani 1.000000 .
H29 H 1.0499(2) 0.6889(3) 0.02267(13) 0.0467(7) Uiso 1.000000 R
C30 C 0.9160(2) 0.7131(2) 0.07340(11) 0.0286(5) Uani 1.000000 .
H30 H 0.9150(2) 0.6709(2) 0.11016(11) 0.0343(6) Uiso 1.000000 R
C31 C 0.73714(19) 0.88548(19) 0.18783(10) 0.0197(4) Uani 1.000000 .
C32 C 0.6970(2) 0.9543(2) 0.15558(12) 0.0324(5) Uani 1.000000 .
H32 H 0.6610(2) 0.9262(2) 0.10856(12) 0.0389(6) Uiso 1.000000 R
C33 C 0.7090(3) 1.0626(2) 0.19111(14) 0.0406(6) Uani 1.000000 .
H33 H 0.6815(3) 1.1081(2) 0.16809(14) 0.0487(8) Uiso 1.000000 R
C34 C 0.7604(2) 1.1057(2) 0.25948(14) 0.0361(6) Uani 1.000000 .
H34 H 0.7688(2) 1.1804(2) 0.28356(14) 0.0433(7) Uiso 1.000000 R
C35 C 0.7992(2) 1.0385(2) 0.29217(13) 0.0367(6) Uani 1.000000 .
H35 H 0.8342(2) 1.0670(2) 0.33937(13) 0.0440(7) Uiso 1.000000 R
C36 C 0.7878(2) 0.9294(2) 0.25713(12) 0.0283(5) Uani 1.000000 .
H36 H 0.8149(2) 0.8842(2) 0.28072(12) 0.0340(6) Uiso 1.000000 R
C37 C 0.38797(18) 0.63688(19) 0.20367(10) 0.0179(4) Uani 1.000000 .
C38 C 0.33161(19) 0.5294(2) 0.15455(10) 0.0230(4) Uani 1.000000 .
H38 H 0.31944(19) 0.4553(2) 0.16719(10) 0.0275(5) Uiso 1.000000 R
C39 C 0.2932(2) 0.5310(2) 0.08702(11) 0.0303(5) Uani 1.000000 .
H39 H 0.2535(2) 0.4576(2) 0.05404(11) 0.0364(6) Uiso 1.000000 R
C40 C 0.3128(2) 0.6389(3) 0.06790(12) 0.0353(6) Uani 1.000000 .
H40 H 0.2866(2) 0.6396(3) 0.02185(12) 0.0424(7) Uiso 1.000000 R
C41 C 0.3705(2) 0.7456(3) 0.11563(12) 0.0335(6) Uani 1.000000 .
H41 H 0.3850(2) 0.8199(3) 0.10220(12) 0.0402(7) Uiso 1.000000 R
C42 C 0.4074(2) 0.7447(2) 0.18346(11) 0.0238(4) Uani 1.000000 .
H42 H 0.4463(2) 0.8184(2) 0.21622(11) 0.0285(5) Uiso 1.000000 R
C43 C 0.31651(18) 0.50787(18) 0.32117(10) 0.0178(4) Uani 1.000000 .
C44 C 0.3408(2) 0.4717(2) 0.38128(10) 0.0232(4) Uani 1.000000 .
H44 H 0.4227(2) 0.5122(2) 0.40415(10) 0.0278(5) Uiso 1.000000 R
C45 C 0.2467(2) 0.3773(2) 0.40813(12) 0.0323(5) Uani 1.000000 .
H45 H 0.2640(2) 0.3537(2) 0.44937(12) 0.0387(6) Uiso 1.000000 R
C46 C 0.1278(2) 0.3175(2) 0.37470(13) 0.0368(6) Uani 1.000000 .
H46 H 0.0637(2) 0.2517(2) 0.39244(13) 0.0442(7) Uiso 1.000000 R
C47 C 0.1020(2) 0.3532(2) 0.31569(13) 0.0343(6) Uani 1.000000 .
H47 H 0.0198(2) 0.3124(2) 0.29326(13) 0.0412(7) Uiso 1.000000 R
C48 C 0.1948(2) 0.4479(2) 0.28893(11) 0.0255(5) Uani 1.000000 .
H48 H 0.1760(2) 0.4724(2) 0.24849(11) 0.0305(6) Uiso 1.000000 R
C49 C 0.42612(19) 0.76587(18) 0.34159(10) 0.0181(4) Uani 1.000000 .
C50 C 0.5292(2) 0.8767(2) 0.36518(14) 0.0340(6) Uani 1.000000 .
H50 H 0.6102(2) 0.8866(2) 0.35850(14) 0.0408(7) Uiso 1.000000 R
C51 C 0.5154(3) 0.9740(2) 0.39871(16) 0.0456(7) Uani 1.000000 .
H51 H 0.5870(3) 1.0501(2) 0.41463(16) 0.0547(8) Uiso 1.000000 R
C52 C 0.3991(3) 0.9608(2) 0.40894(13) 0.0373(6) Uani 1.000000 .
H52 H 0.3901(3) 1.0276(2) 0.43193(13) 0.0447(7) Uiso 1.000000 R
C53 C 0.2955(2) 0.8507(2) 0.38582(12) 0.0331(5) Uani 1.000000 .
H53 H 0.2148(2) 0.8413(2) 0.39287(12) 0.0397(7) Uiso 1.000000 R
C54 C 0.3085(2) 0.7534(2) 0.35230(11) 0.0257(5) Uani 1.000000 .
H54 H 0.2365(2) 0.6776(2) 0.33648(11) 0.0308(6) Uiso 1.000000 R
C55 C 1.1449(3) 0.9948(3) 0.18303(19) 0.0638(9) Uani 1.000000 .
H55 H 1.0706(3) 0.9496(3) 0.15255(19) 0.0765(11) Uiso 1.000000 R
C56 C 1.2263(4) 0.9510(3) 0.18696(18) 0.0631(9) Uani 1.000000 .
H56 H 1.2097(4) 0.8765(3) 0.15843(18) 0.0757(11) Uiso 1.000000 R
C57 C 1.3319(4) 1.0136(3) 0.2317(2) 0.0699(10) Uani 1.000000 .
H57 H 1.3881(4) 0.9819(3) 0.2349(2) 0.0839(13) Uiso 1.000000 R
C58 C 1.3573(4) 1.1230(3) 0.27244(16) 0.0617(9) Uani 1.000000 .
H58 H 1.4305(4) 1.1675(3) 0.30380(16) 0.0740(11) Uiso 1.000000 R
C59 C 1.1681(3) 1.1012(3) 0.2216(2) 0.0649(10) Uani 1.000000 .
H59 H 1.1108(3) 1.1314(3) 0.2179(2) 0.0779(12) Uiso 1.000000 R
C60 C 1.2734(4) 1.1661(3) 0.26636(18) 0.0616(10) Uani 1.000000 .
H60 H 1.2893(4) 1.2415(3) 0.29353(18) 0.0739(12) Uiso 1.000000 R
C61 C 0.6261(3) 0.0736(3) 0.01226(14) 0.0412(6) Uani 1.000000 .
H61 H 0.7136(3) 0.1245(3) 0.02074(14) 0.0495(8) Uiso 1.000000 R
C62 C 0.5795(3) -0.0363(3) -0.03197(13) 0.0409(6) Uani 1.000000 .
H62 H 0.6349(3) -0.0609(3) -0.05396(13) 0.0491(8) Uiso 1.000000 R
C63 C 0.5467(3) 0.1106(3) 0.04445(14) 0.0427(7) Uani 1.000000 .
H63 H 0.5791(3) 0.1867(3) 0.07492(14) 0.0512(8) Uiso 1.000000 R


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 Br1 2.5126(3) . ?
Pd1 P1 2.3582(5) . ?
Pd1 P3 2.3394(5) . ?
Pd1 C19 2.0126(18) . ?
P1 C1 1.835(2) . ?
P1 C7 1.825(2) . ?
P1 C13 1.827(2) . ?
P2 F1 1.6675(12) . ?
P2 F2 1.6692(12) . ?
P2 C24 1.828(2) . ?
P2 C25 1.829(2) . ?
P2 C31 1.835(2) . ?
P3 C37 1.8306(19) . ?
P3 C43 1.829(2) . ?
P3 C49 1.824(2) . ?
C1 C2 1.391(3) . ?
C1 C6 1.395(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(3) . ?
C7 C12 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 C18 1.397(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(3) . ?
C19 C24 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(3) . ?
C25 C26 1.390(3) . ?
C25 C30 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(3) . ?
C31 C36 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(3) . ?
C37 C42 1.389(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(3) . ?
C43 C48 1.400(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(3) . ?
C49 C54 1.392(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.375(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.355(5) . ?
C55 C59 1.339(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.365(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(5) . ?
C58 H58 0.9500 . ?
C58 C60 1.381(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.363(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.375(4) . ?
C61 C63 1.381(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.372(4) 2_655 ?
C63 H63 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Br1 88.754(13) . . ?
P3 Pd1 Br1 92.488(13) . . ?
P3 Pd1 P1 172.738(19) . . ?
C19 Pd1 Br1 172.13(6) . . ?
C19 Pd1 P1 91.61(5) . . ?
C19 Pd1 P3 86.19(5) . . ?
C1 P1 Pd1 122.95(6) . . ?
C7 P1 Pd1 111.17(7) . . ?
C7 P1 C1 100.47(9) . . ?
C13 P1 Pd1 110.58(6) . . ?
C13 P1 C1 105.04(9) . . ?
C13 P1 C7 104.89(9) . . ?
F2 P2 F1 179.57(7) . . ?
C24 P2 F1 89.71(8) . . ?
C24 P2 F2 90.04(8) . . ?
C25 P2 F1 90.14(8) . . ?
C25 P2 F2 90.29(8) . . ?
C25 P2 C24 114.29(9) . . ?
C31 P2 F1 89.93(8) . . ?
C31 P2 F2 89.95(8) . . ?
C31 P2 C24 128.73(9) . . ?
C31 P2 C25 116.98(10) . . ?
C37 P3 Pd1 118.18(6) . . ?
C43 P3 Pd1 109.99(7) . . ?
C43 P3 C37 105.04(9) . . ?
C49 P3 Pd1 117.77(7) . . ?
C49 P3 C37 101.56(9) . . ?
C49 P3 C43 102.49(9) . . ?
C2 C1 P1 123.29(15) . . ?
C6 C1 P1 118.22(16) . . ?
C6 C1 C2 118.46(19) . . ?
H2 C2 C1 119.75(12) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.75(13) . . ?
H3 C3 C2 119.78(13) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.78(13) . . ?
H4 C4 C3 120.28(13) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.28(13) . . ?
H5 C5 C4 119.72(13) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.72(14) . . ?
C5 C6 C1 120.6(2) . . ?
H6 C6 C1 119.69(13) . . ?
H6 C6 C5 119.69(14) . . ?
C8 C7 P1 120.35(17) . . ?
C12 C7 P1 120.83(17) . . ?
C12 C7 C8 118.8(2) . . ?
H8 C8 C7 119.83(14) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.83(17) . . ?
H9 C9 C8 119.98(17) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 119.98(16) . . ?
H10 C10 C9 119.87(16) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.87(16) . . ?
H11 C11 C10 119.84(16) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.84(16) . . ?
C11 C12 C7 120.2(2) . . ?
H12 C12 C7 119.89(13) . . ?
H12 C12 C11 119.89(16) . . ?
C14 C13 P1 121.73(16) . . ?
C18 C13 P1 119.04(15) . . ?
C18 C13 C14 118.86(19) . . ?
H14 C14 C13 120.09(13) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.09(14) . . ?
H15 C15 C14 119.64(14) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.64(13) . . ?
H16 C16 C15 120.16(13) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.16(14) . . ?
H17 C17 C16 119.81(14) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.81(14) . . ?
C17 C18 C13 120.5(2) . . ?
H18 C18 C13 119.74(12) . . ?
H18 C18 C17 119.74(14) . . ?
C20 C19 Pd1 112.97(14) . . ?
C24 C19 Pd1 129.06(15) . . ?
C24 C19 C20 117.83(17) . . ?
H20 C20 C19 119.08(11) . . ?
C21 C20 C19 121.85(19) . . ?
C21 C20 H20 119.08(13) . . ?
H21 C21 C20 120.11(13) . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.11(12) . . ?
H22 C22 C21 120.27(12) . . ?
C23 C22 C21 119.46(18) . . ?
C23 C22 H22 120.27(12) . . ?
H23 C23 C22 119.37(12) . . ?
C24 C23 C22 121.25(19) . . ?
C24 C23 H23 119.37(12) . . ?
C19 C24 P2 126.07(14) . . ?
C23 C24 P2 114.10(15) . . ?
C23 C24 C19 119.80(19) . . ?
C26 C25 P2 121.03(18) . . ?
C30 C25 P2 120.03(17) . . ?
C30 C25 C26 118.9(2) . . ?
H26 C26 C25 119.98(14) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 119.98(17) . . ?
H27 C27 C26 119.75(17) . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.75(15) . . ?
H28 C28 C27 119.95(15) . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.95(16) . . ?
H29 C29 C28 119.96(16) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.96(16) . . ?
C29 C30 C25 120.3(2) . . ?
H30 C30 C25 119.83(13) . . ?
H30 C30 C29 119.83(16) . . ?
C32 C31 P2 120.97(16) . . ?
C36 C31 P2 121.44(17) . . ?
C36 C31 C32 117.5(2) . . ?
H32 C32 C31 119.55(13) . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.55(15) . . ?
H33 C33 C32 119.49(15) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.49(15) . . ?
H34 C34 C33 120.61(15) . . ?
C35 C34 C33 118.8(2) . . ?
C35 C34 H34 120.61(14) . . ?
H35 C35 C34 119.55(14) . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.55(14) . . ?
C35 C36 C31 120.8(2) . . ?
H36 C36 C31 119.58(13) . . ?
H36 C36 C35 119.58(14) . . ?
C38 C37 P3 121.83(16) . . ?
C42 C37 P3 119.22(16) . . ?
C42 C37 C38 118.91(19) . . ?
H38 C38 C37 119.97(12) . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 119.97(15) . . ?
H39 C39 C38 119.88(15) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.88(13) . . ?
H40 C40 C39 119.99(13) . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 119.99(14) . . ?
H41 C41 C40 119.91(14) . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.91(15) . . ?
C41 C42 C37 120.6(2) . . ?
H42 C42 C37 119.72(12) . . ?
H42 C42 C41 119.72(15) . . ?
C44 C43 P3 118.25(15) . . ?
C48 C43 P3 122.94(16) . . ?
C48 C43 C44 118.59(19) . . ?
H44 C44 C43 119.63(12) . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 H44 119.63(13) . . ?
H45 C45 C44 120.11(13) . . ?
C46 C45 C44 119.8(2) . . ?
C46 C45 H45 120.11(14) . . ?
H46 C46 C45 119.91(14) . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.91(14) . . ?
H47 C47 C46 119.78(14) . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H47 119.78(14) . . ?
C47 C48 C43 120.3(2) . . ?
H48 C48 C43 119.87(12) . . ?
H48 C48 C47 119.87(14) . . ?
C50 C49 P3 120.87(16) . . ?
C54 C49 P3 120.29(16) . . ?
C54 C49 C50 118.7(2) . . ?
H50 C50 C49 119.81(13) . . ?
C51 C50 C49 120.4(2) . . ?
C51 C50 H50 119.81(16) . . ?
H51 C51 C50 119.78(16) . . ?
C52 C51 C50 120.4(2) . . ?
C52 C51 H51 119.78(15) . . ?
H52 C52 C51 120.11(15) . . ?
C53 C52 C51 119.8(2) . . ?
C53 C52 H52 120.11(14) . . ?
H53 C53 C52 119.94(14) . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.94(15) . . ?
C53 C54 C49 120.6(2) . . ?
H54 C54 C49 119.72(12) . . ?
H54 C54 C53 119.72(15) . . ?
C56 C55 H55 119.6(2) . . ?
C59 C55 H55 119.6(2) . . ?
C59 C55 C56 120.7(4) . . ?
H56 C56 C55 119.9(2) . . ?
C57 C56 C55 120.3(3) . . ?
C57 C56 H56 119.9(2) . . ?
H57 C57 C56 120.0(2) . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57 120.0(2) . . ?
H58 C58 C57 120.9(2) . . ?
C60 C58 C57 118.3(3) . . ?
C60 C58 H58 120.9(2) . . ?
H59 C59 C55 119.9(2) . . ?
C60 C59 C55 120.3(4) . . ?
C60 C59 H59 119.9(2) . . ?
C59 C60 C58 120.5(3) . . ?
H60 C60 C58 119.8(2) . . ?
H60 C60 C59 119.8(2) . . ?
C62 C61 H61 119.74(18) . . ?
C63 C61 H61 119.74(17) . . ?
C63 C61 C62 120.5(3) . . ?
H62 C62 C61 119.90(18) . . ?
C63 C62 C61 120.2(3) 2_655 . ?
C63 C62 H62 119.90(16) 2_655 . ?
C62 C63 C61 119.3(3) 2_655 . ?
H63 C63 C61 120.36(17) . . ?
H63 C63 C62 120.36(16) . 2_655 ?

_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_pre
_database_code_depnum_ccdc_archive 'CCDC 1510342'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_audit_creation_date             2016-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C55 H44 Br F O P3 Pd, 1.5(C H2 Cl2), C F3 O3 S'
_chemical_formula_sum            'C57.50 H47 Br Cl3 F4 O4 P3 Pd S'
_chemical_formula_weight         1295.58
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2329(9)
_cell_length_b                   20.4798(13)
_cell_length_c                   19.1729(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.688(3)
_cell_angle_gamma                90
_cell_volume                     5550.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0624 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.9177.
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    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50319
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9642
_reflns_number_total             12780
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         12780
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.030
_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)+(0.0367P)²+3.7844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C1B, S1B, F1B, F2B, F3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(S1B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(C1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=1-
 FVAR(1)
 Sof(S1C)=Sof(O1C)=Sof(O2C)=Sof(O3C)=Sof(C1C)=Sof(F2C)=Sof(F1C)=Sof(F3C)=FVAR(1)
 Fixed Sof: Cl22(0.5) C51(0.5) H51A(0.5) H51B(0.5) Cl21(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B)
4.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C48(H48), C47(H47),
 C46(H46), C45(H45), C44(H44), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C24(H24), C23(H23),
  C22(H22), C21(H21), C30(H30), C29(H29), C28(H28), C27(H27), C26(H26),
 C902(H902), C903(H903), C904(H904), C905(H905), C906(H906)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.35411(2) 0.59098(2) 0.11793(2) 0.01618(6) Uani 1 1 d . . . . .
Br1 Br 0.39878(2) 0.60735(2) -0.00306(2) 0.02708(8) Uani 1 1 d . . . . .
P3 P 0.21350(5) 0.53979(4) 0.07298(4) 0.01866(16) Uani 1 1 d . . . . .
F1 F 0.36001(13) 0.46601(8) 0.41135(8) 0.0319(4) Uani 1 1 d . . . . .
P1 P 0.47851(5) 0.65915(4) 0.16134(4) 0.01816(15) Uani 1 1 d . . . . .
O1 O 0.37819(14) 0.50758(9) 0.23243(9) 0.0211(4) Uani 1 1 d . . . . .
P2 P 0.36899(6) 0.48259(4) 0.32973(4) 0.02379(17) Uani 1 1 d . . . . .
C49 C 0.33913(18) 0.56151(13) 0.21324(13) 0.0171(6) Uani 1 1 d . . . . .
C31 C 0.15872(19) 0.58529(14) -0.00194(14) 0.0224(6) Uani 1 1 d . . . . .
C32 C 0.1560(2) 0.65313(15) 0.00333(16) 0.0321(7) Uani 1 1 d . . . . .
H32 H 0.1833 0.6740 0.0451 0.039 Uiso 1 1 calc R . . . .
C33 C 0.1140(2) 0.69000(17) -0.05164(18) 0.0385(8) Uani 1 1 d . . . . .
H33 H 0.1106 0.7361 -0.0469 0.046 Uiso 1 1 calc R . . . .
C34 C 0.0770(2) 0.66098(19) -0.11321(18) 0.0410(9) Uani 1 1 d . . . . .
H34 H 0.0483 0.6869 -0.1510 0.049 Uiso 1 1 calc R . . . .
C35 C 0.0815(2) 0.59422(18) -0.12008(16) 0.0366(8) Uani 1 1 d . . . . .
H35 H 0.0576 0.5742 -0.1632 0.044 Uiso 1 1 calc R . . . .
C36 C 0.1209(2) 0.55584(16) -0.06459(15) 0.0263(7) Uani 1 1 d . . . . .
H36 H 0.1220 0.5097 -0.0692 0.032 Uiso 1 1 calc R . . . .
C43 C 0.2243(2) 0.45604(14) 0.04534(14) 0.0212(6) Uani 1 1 d . . . . .
C48 C 0.1440(2) 0.41763(15) 0.02636(16) 0.0287(7) Uani 1 1 d . . . . .
H48 H 0.0829 0.4343 0.0316 0.034 Uiso 1 1 calc R . . . .
C47 C 0.1535(2) 0.35580(15) 0.00014(17) 0.0345(8) Uani 1 1 d . . . . .
H47 H 0.0988 0.3303 -0.0140 0.041 Uiso 1 1 calc R . . . .
C46 C 0.2423(3) 0.33064(16) -0.00567(18) 0.0383(8) Uani 1 1 d . . . . .
H46 H 0.2482 0.2879 -0.0238 0.046 Uiso 1 1 calc R . . . .
C45 C 0.3223(2) 0.36690(16) 0.01457(17) 0.0334(8) Uani 1 1 d . . . . .
H45 H 0.3832 0.3489 0.0114 0.040 Uiso 1 1 calc R . . . .
C44 C 0.3135(2) 0.43022(15) 0.03977(15) 0.0264(7) Uani 1 1 d . . . . .
H44 H 0.3684 0.4557 0.0531 0.032 Uiso 1 1 calc R . . . .
C37 C 0.12730(19) 0.53901(14) 0.13615(14) 0.0206(6) Uani 1 1 d . . . . .
C38 C 0.0659(2) 0.59158(15) 0.14099(16) 0.0292(7) Uani 1 1 d . . . . .
H38 H 0.0610 0.6247 0.1061 0.035 Uiso 1 1 calc R . . . .
C39 C 0.0120(2) 0.59544(17) 0.19673(18) 0.0352(8) Uani 1 1 d . . . . .
H39 H -0.0296 0.6313 0.1999 0.042 Uiso 1 1 calc R . . . .
C40 C 0.0185(2) 0.54785(17) 0.24722(17) 0.0352(8) Uani 1 1 d . . . . .
H40 H -0.0181 0.5511 0.2855 0.042 Uiso 1 1 calc R . . . .
C41 C 0.0779(2) 0.49528(17) 0.24271(16) 0.0319(7) Uani 1 1 d . . . . .
H41 H 0.0819 0.4621 0.2775 0.038 Uiso 1 1 calc R . . . .
C42 C 0.1321(2) 0.49105(15) 0.18707(15) 0.0264(7) Uani 1 1 d . . . . .
H42 H 0.1729 0.4547 0.1840 0.032 Uiso 1 1 calc R . . . .
C1 C 0.4776(2) 0.73207(14) 0.10799(13) 0.0224(6) Uani 1 1 d . . . . .
C6 C 0.5602(2) 0.76340(15) 0.09402(14) 0.0297(7) Uani 1 1 d . . . . .
H6 H 0.6202 0.7442 0.1078 0.036 Uiso 1 1 calc R . . . .
C5 C 0.5533(3) 0.82294(16) 0.05981(16) 0.0389(9) Uani 1 1 d . . . . .
H5 H 0.6091 0.8443 0.0492 0.047 Uiso 1 1 calc R . . . .
C4 C 0.4669(3) 0.85161(16) 0.04097(16) 0.0448(10) Uani 1 1 d . . . . .
H4 H 0.4637 0.8931 0.0186 0.054 Uiso 1 1 calc R . . . .
C3 C 0.3847(3) 0.82080(16) 0.05426(16) 0.0381(9) Uani 1 1 d . . . . .
H3 H 0.3251 0.8407 0.0409 0.046 Uiso 1 1 calc R . . . .
C2 C 0.3899(2) 0.76083(15) 0.08705(15) 0.0304(7) Uani 1 1 d . . . . .
H2 H 0.3335 0.7389 0.0955 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5921(2) 0.61877(14) 0.16499(14) 0.0216(6) Uani 1 1 d . . . . .
C8 C 0.6723(2) 0.64486(16) 0.20405(16) 0.0323(8) Uani 1 1 d . . . . .
H8 H 0.6684 0.6857 0.2271 0.039 Uiso 1 1 calc R . . . .
C9 C 0.7571(2) 0.61154(18) 0.20925(19) 0.0422(9) Uani 1 1 d . . . . .
H9 H 0.8114 0.6294 0.2360 0.051 Uiso 1 1 calc R . . . .
C10 C 0.7633(2) 0.55221(18) 0.17568(17) 0.0392(9) Uani 1 1 d . . . . .
H10 H 0.8218 0.5293 0.1795 0.047 Uiso 1 1 calc R . . . .
C11 C 0.6848(2) 0.52629(16) 0.13666(16) 0.0324(7) Uani 1 1 d . . . . .
H11 H 0.6893 0.4857 0.1133 0.039 Uiso 1 1 calc R . . . .
C12 C 0.5997(2) 0.55904(14) 0.13139(14) 0.0243(6) Uani 1 1 d . . . . .
H12 H 0.5457 0.5407 0.1046 0.029 Uiso 1 1 calc R . . . .
C13 C 0.4772(2) 0.69404(14) 0.24883(14) 0.0208(6) Uani 1 1 d . . . . .
C18 C 0.4368(2) 0.75484(16) 0.25929(16) 0.0324(7) Uani 1 1 d . . . . .
H18 H 0.4111 0.7800 0.2200 0.039 Uiso 1 1 calc R . . . .
C17 C 0.4341(3) 0.77880(16) 0.32680(17) 0.0382(8) Uani 1 1 d . . . . .
H17 H 0.4053 0.8198 0.3335 0.046 Uiso 1 1 calc R . . . .
C16 C 0.4729(2) 0.74336(16) 0.38399(16) 0.0353(8) Uani 1 1 d . . . . .
H16 H 0.4717 0.7600 0.4301 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5134(2) 0.68388(16) 0.37389(15) 0.0346(8) Uani 1 1 d . . . . .
H15 H 0.5404 0.6595 0.4134 0.042 Uiso 1 1 calc R . . . .
C14 C 0.5153(2) 0.65893(15) 0.30726(15) 0.0273(7) Uani 1 1 d . . . . .
H14 H 0.5430 0.6174 0.3013 0.033 Uiso 1 1 calc R . . . .
C20 C 0.3037(2) 0.55758(14) 0.33178(14) 0.0214(6) Uani 1 1 d . . . . .
C19 C 0.29340(19) 0.59283(13) 0.26911(14) 0.0189(6) Uani 1 1 d . . . . .
C24 C 0.2445(2) 0.65145(14) 0.26277(15) 0.0243(6) Uani 1 1 d . . . . .
H24 H 0.2375 0.6748 0.2197 0.029 Uiso 1 1 calc R . . . .
C23 C 0.2061(2) 0.67507(16) 0.32099(16) 0.0298(7) Uani 1 1 d . . . . .
H23 H 0.1724 0.7152 0.3178 0.036 Uiso 1 1 calc R . . . .
C22 C 0.2164(2) 0.64094(16) 0.38357(16) 0.0320(7) Uani 1 1 d . . . . .
H22 H 0.1898 0.6580 0.4229 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2650(2) 0.58203(15) 0.38982(15) 0.0271(7) Uani 1 1 d . . . . .
H21 H 0.2717 0.5588 0.4330 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4966(2) 0.48460(14) 0.34188(15) 0.0251(7) Uani 1 1 d . . . . .
C30 C 0.5416(2) 0.51219(15) 0.40327(16) 0.0312(7) Uani 1 1 d . . . . .
H30 H 0.5047 0.5291 0.4374 0.037 Uiso 1 1 calc R . . . .
C29 C 0.6388(3) 0.51535(17) 0.41528(18) 0.0388(8) Uani 1 1 d . . . . .
H29 H 0.6684 0.5354 0.4568 0.047 Uiso 1 1 calc R . . . .
C28 C 0.6929(3) 0.4896(2) 0.36720(19) 0.0474(10) Uani 1 1 d . . . . .
H28 H 0.7600 0.4914 0.3756 0.057 Uiso 1 1 calc R . . . .
C27 C 0.6494(3) 0.4611(2) 0.30660(19) 0.0473(10) Uani 1 1 d . . . . .
H27 H 0.6869 0.4423 0.2740 0.057 Uiso 1 1 calc R . . . .
C26 C 0.5521(2) 0.45954(17) 0.29293(16) 0.0354(8) Uani 1 1 d . . . . .
H26 H 0.5229 0.4414 0.2502 0.042 Uiso 1 1 calc R . . . .
C901 C 0.3099(2) 0.40889(15) 0.29646(16) 0.0280(7) Uani 1 1 d . . . . .
C902 C 0.2391(2) 0.38342(17) 0.33309(19) 0.0371(8) Uani 1 1 d . . . . .
H902 H 0.2244 0.4042 0.3748 0.045 Uiso 1 1 calc R . . . .
C903 C 0.1902(3) 0.32779(18) 0.3088(2) 0.0467(10) Uani 1 1 d . . . . .
H903 H 0.1415 0.3107 0.3336 0.056 Uiso 1 1 calc R . . . .
C904 C 0.2124(3) 0.29739(17) 0.2486(2) 0.0485(10) Uani 1 1 d . . . . .
H904 H 0.1781 0.2597 0.2315 0.058 Uiso 1 1 calc R . . . .
C905 C 0.2838(3) 0.32123(17) 0.2131(2) 0.0434(9) Uani 1 1 d . . . . .
H905 H 0.3000 0.2992 0.1726 0.052 Uiso 1 1 calc R . . . .
C906 C 0.3317(2) 0.37683(15) 0.23618(17) 0.0338(8) Uani 1 1 d . . . . .
H906 H 0.3800 0.3936 0.2109 0.041 Uiso 1 1 calc R . . . .
Cl1A Cl -0.22324(9) 0.66895(7) 0.41623(8) 0.0842(4) Uani 1 1 d . . . A 1
Cl2S Cl -0.03980(7) 0.67262(5) 0.36538(5) 0.0562(3) Uani 1 1 d . . . . .
C50 C -0.1077(3) 0.6988(3) 0.4295(3) 0.0865(18) Uani 1 1 d . . . . .
H50A H -0.1094 0.7472 0.4296 0.104 Uiso 1 1 calc R . . A .
H50B H -0.0776 0.6843 0.4760 0.104 Uiso 1 1 calc R . . A .
S1C S 0.90672(12) 0.29740(8) 0.39856(8) 0.0425(5) Uani 0.644(3) 1 d . . P B 1
O1C O 0.8471(9) 0.2527(6) 0.3594(7) 0.105(5) Uani 0.644(3) 1 d . . P B 1
O2C O 1.0017(8) 0.2856(6) 0.4171(6) 0.151(5) Uani 0.644(3) 1 d . . P B 1
O3C O 0.8705(4) 0.3346(3) 0.4523(2) 0.0700(16) Uani 0.644(3) 1 d . . P B 1
C1C C 0.9123(5) 0.3554(3) 0.3337(4) 0.0536(19) Uani 0.644(3) 1 d . . P B 1
F2C F 0.9537(10) 0.4056(6) 0.3481(7) 0.206(7) Uani 0.644(3) 1 d . . P B 1
F1C F 0.9541(3) 0.3301(3) 0.27726(18) 0.0837(16) Uani 0.644(3) 1 d . . P B 1
F3C F 0.8270(6) 0.3683(6) 0.2963(5) 0.142(4) Uani 0.644(3) 1 d . . P B 1
S1B S 0.92841(19) 0.27830(13) 0.35263(14) 0.0384(9) Uani 0.356(3) 1 d . U P B 2
O1B O 0.8302(11) 0.2494(7) 0.3647(8) 0.031(3) Uani 0.356(3) 1 d . . P B 2
O2B O 0.9978(11) 0.2628(4) 0.4105(8) 0.030(2) Uani 0.356(3) 1 d . . P B 2
O3B O 0.9619(6) 0.2734(5) 0.2855(4) 0.049(2) Uani 0.356(3) 1 d . . P B 2
C1B C 0.9324(9) 0.3555(6) 0.3962(7) 0.055(3) Uani 0.356(3) 1 d . U P B 2
F1B F 0.8731(7) 0.3788(5) 0.4190(6) 0.106(3) Uani 0.356(3) 1 d . U P B 2
F2B F 0.9966(7) 0.3985(6) 0.3640(7) 0.056(2) Uani 0.356(3) 1 d . U P B 2
F3B F 0.8617(11) 0.3922(7) 0.3172(10) 0.085(4) Uani 0.356(3) 1 d . U P B 2
Cl22 Cl 0.9148(3) 0.5003(2) 0.5339(3) 0.1128(16) Uani 0.5 1 d . . P C -1
C51 C 0.9963(9) 0.4677(5) 0.5141(6) 0.088(3) Uani 0.5 1 d . . P C -1
H51A H 0.9702 0.4489 0.4684 0.105 Uiso 0.5 1 calc R . P C -1
H51B H 1.0004 0.4301 0.5469 0.105 Uiso 0.5 1 calc R . P C -1
Cl21 Cl 1.1012(4) 0.4757(2) 0.5028(3) 0.1134(18) Uani 0.5 1 d . . P C -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 Br1 2.4981(4) . ?
Pd1 P3 2.3336(7) . ?
Pd1 P1 2.3309(7) . ?
Pd1 C49 1.960(3) . ?
P3 C31 1.811(3) . ?
P3 C43 1.807(3) . ?
P3 C37 1.822(3) . ?
F1 P2 1.6208(17) . ?
P1 C1 1.809(3) . ?
P1 C7 1.810(3) . ?
P1 C13 1.825(3) . ?
O1 P2 1.9536(19) . ?
O1 C49 1.271(3) . ?
P2 C20 1.798(3) . ?
P2 C25 1.805(3) . ?
P2 C901 1.808(3) . ?
C49 C19 1.465(4) . ?
C31 C32 1.394(4) . ?
C31 C36 1.395(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9500 . ?
C43 C48 1.400(4) . ?
C43 C44 1.391(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.375(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.381(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.377(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.395(4) . ?
C44 H44 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C42 1.381(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C42 H42 0.9500 . ?
C1 C6 1.393(4) . ?
C1 C2 1.396(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.378(4) . ?
C2 H2 0.9500 . ?
C7 C8 1.396(4) . ?
C7 C12 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C18 1.395(4) . ?
C13 C14 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.376(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.371(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C20 C19 1.395(4) . ?
C20 C21 1.391(4) . ?
C19 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C25 C30 1.392(4) . ?
C25 C26 1.393(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.377(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.374(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C901 C902 1.394(4) . ?
C901 C906 1.395(4) . ?
C902 H902 0.9500 . ?
C902 C903 1.388(5) . ?
C903 H903 0.9500 . ?
C903 C904 1.380(5) . ?
C904 H904 0.9500 . ?
C904 C905 1.377(5) . ?
C905 H905 0.9500 . ?
C905 C906 1.374(5) . ?
C906 H906 0.9500 . ?
Cl1A C50 1.746(4) . ?
Cl2S C50 1.734(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
S1C O1C 1.404(13) . ?
S1C O2C 1.379(11) . ?
S1C O3C 1.425(5) . ?
S1C C1C 1.728(6) . ?
C1C F2C 1.202(12) . ?
C1C F1C 1.394(8) . ?
C1C F3C 1.361(10) . ?
S1B O1B 1.560(17) . ?
S1B O2B 1.432(14) . ?
S1B O3B 1.426(7) . ?
S1B C1B 1.786(11) . ?
C1B F1B 1.103(13) . ?
C1B F2B 1.457(17) . ?
C1B F3B 1.88(2) . ?
Cl22 C51 1.427(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 Cl21 1.543(13) . ?

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
P3 Pd1 Br1 91.00(2) . . ?
P1 Pd1 Br1 89.22(2) . . ?
P1 Pd1 P3 169.76(3) . . ?
C49 Pd1 Br1 166.99(8) . . ?
C49 Pd1 P3 91.38(8) . . ?
C49 Pd1 P1 90.70(8) . . ?
C31 P3 Pd1 109.47(10) . . ?
C31 P3 C37 105.72(13) . . ?
C43 P3 Pd1 115.87(10) . . ?
C43 P3 C31 107.41(13) . . ?
C43 P3 C37 105.86(13) . . ?
C37 P3 Pd1 111.93(9) . . ?
C1 P1 Pd1 109.70(10) . . ?
C1 P1 C7 110.28(14) . . ?
C1 P1 C13 101.32(13) . . ?
C7 P1 Pd1 112.22(10) . . ?
C7 P1 C13 104.38(13) . . ?
C13 P1 Pd1 118.27(9) . . ?
C49 O1 P2 115.36(17) . . ?
F1 P2 O1 176.84(10) . . ?
F1 P2 C20 93.36(11) . . ?
F1 P2 C25 94.10(12) . . ?
F1 P2 C901 94.59(12) . . ?
C20 P2 O1 83.65(10) . . ?
C20 P2 C25 119.53(14) . . ?
C20 P2 C901 120.02(14) . . ?
C25 P2 O1 86.50(11) . . ?
C25 P2 C901 118.99(14) . . ?
C901 P2 O1 87.82(11) . . ?
O1 C49 Pd1 116.49(19) . . ?
O1 C49 C19 112.7(2) . . ?
C19 C49 Pd1 130.8(2) . . ?
C32 C31 P3 117.9(2) . . ?
C32 C31 C36 118.8(3) . . ?
C36 C31 P3 123.2(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C48 C43 P3 121.0(2) . . ?
C44 C43 P3 119.5(2) . . ?
C44 C43 C48 119.4(3) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C46 C45 H45 120.2 . . ?
C46 C45 C44 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C38 C37 P3 120.8(2) . . ?
C42 C37 P3 119.7(2) . . ?
C42 C37 C38 118.7(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 120.8(3) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C6 C1 P1 122.6(2) . . ?
C6 C1 C2 119.8(3) . . ?
C2 C1 P1 117.3(2) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 H6 120.6 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C8 C7 P1 121.1(2) . . ?
C12 C7 P1 120.0(2) . . ?
C12 C7 C8 118.8(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C18 C13 P1 122.0(2) . . ?
C14 C13 P1 119.6(2) . . ?
C14 C13 C18 118.4(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C19 C20 P2 115.2(2) . . ?
C21 C20 P2 125.4(2) . . ?
C21 C20 C19 119.4(3) . . ?
C20 C19 C49 113.1(2) . . ?
C24 C19 C49 125.2(3) . . ?
C24 C19 C20 121.7(3) . . ?
C19 C24 H24 120.9 . . ?
C23 C24 C19 118.2(3) . . ?
C23 C24 H24 120.9 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 H21 120.6 . . ?
C30 C25 P2 118.4(2) . . ?
C30 C25 C26 118.6(3) . . ?
C26 C25 P2 123.0(2) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.7(3) . . ?
C27 C28 H28 120.1 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C902 C901 P2 117.9(3) . . ?
C902 C901 C906 119.0(3) . . ?
C906 C901 P2 123.1(2) . . ?
C901 C902 H902 119.9 . . ?
C903 C902 C901 120.2(3) . . ?
C903 C902 H902 119.9 . . ?
C902 C903 H903 120.1 . . ?
C904 C903 C902 119.7(4) . . ?
C904 C903 H903 120.1 . . ?
C903 C904 H904 119.7 . . ?
C905 C904 C903 120.5(4) . . ?
C905 C904 H904 119.7 . . ?
C904 C905 H905 119.9 . . ?
C906 C905 C904 120.1(4) . . ?
C906 C905 H905 119.9 . . ?
C901 C906 H906 119.8 . . ?
C905 C906 C901 120.5(3) . . ?
C905 C906 H906 119.8 . . ?
Cl1A C50 H50A 109.1 . . ?
Cl1A C50 H50B 109.1 . . ?
Cl2S C50 Cl1A 112.4(2) . . ?
Cl2S C50 H50A 109.1 . . ?
Cl2S C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
O1C S1C O3C 119.2(6) . . ?
O1C S1C C1C 97.9(6) . . ?
O2C S1C O1C 122.5(8) . . ?
O2C S1C O3C 109.5(6) . . ?
O2C S1C C1C 100.4(6) . . ?
O3C S1C C1C 101.8(4) . . ?
F2C C1C S1C 119.0(9) . . ?
F2C C1C F1C 104.7(8) . . ?
F2C C1C F3C 109.8(10) . . ?
F1C C1C S1C 111.3(5) . . ?
F3C C1C S1C 113.5(6) . . ?
F3C C1C F1C 95.7(7) . . ?
O1B S1B C1B 104.3(7) . . ?
O2B S1B O1B 110.5(8) . . ?
O2B S1B C1B 81.5(6) . . ?
O3B S1B O1B 120.4(7) . . ?
O3B S1B O2B 114.2(7) . . ?
O3B S1B C1B 119.2(6) . . ?
S1B C1B F3B 89.5(8) . . ?
F1B C1B S1B 125.8(10) . . ?
F1B C1B F2B 117.0(12) . . ?
F1B C1B F3B 77.5(13) . . ?
F2B C1B S1B 108.9(8) . . ?
F2B C1B F3B 73.7(9) . . ?
Cl22 C51 H51A 100.7 . . ?
Cl22 C51 H51B 100.7 . . ?
Cl22 C51 Cl21 144.8(8) . . ?
H51A C51 H51B 104.4 . . ?
Cl21 C51 H51A 100.7 . . ?
Cl21 C51 H51B 100.7 . . ?

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 P3 C31 C32 -43.8(3) . . . . ?
Pd1 P3 C31 C36 135.0(2) . . . . ?
Pd1 P3 C43 C48 171.4(2) . . . . ?
Pd1 P3 C43 C44 -11.5(3) . . . . ?
Pd1 P3 C37 C38 86.7(2) . . . . ?
Pd1 P3 C37 C42 -83.2(2) . . . . ?
Pd1 P1 C1 C6 -144.9(2) . . . . ?
Pd1 P1 C1 C2 42.1(2) . . . . ?
Pd1 P1 C7 C8 -164.7(2) . . . . ?
Pd1 P1 C7 C12 12.0(3) . . . . ?
Pd1 P1 C13 C18 -92.0(3) . . . . ?
Pd1 P1 C13 C14 86.5(2) . . . . ?
Pd1 C49 C19 C20 -175.7(2) . . . . ?
Pd1 C49 C19 C24 4.1(4) . . . . ?
P3 C31 C32 C33 -179.1(3) . . . . ?
P3 C31 C36 C35 -178.9(2) . . . . ?
P3 C43 C48 C47 174.8(2) . . . . ?
P3 C43 C44 C45 -176.2(2) . . . . ?
P3 C37 C38 C39 -169.1(2) . . . . ?
P3 C37 C42 C41 169.2(2) . . . . ?
F1 P2 C20 C19 178.8(2) . . . . ?
F1 P2 C20 C21 -0.6(3) . . . . ?
F1 P2 C25 C30 -38.7(2) . . . . ?
F1 P2 C25 C26 140.9(3) . . . . ?
F1 P2 C901 C902 32.2(3) . . . . ?
F1 P2 C901 C906 -147.9(3) . . . . ?
P1 C1 C6 C5 -172.5(2) . . . . ?
P1 C1 C2 C3 171.6(2) . . . . ?
P1 C7 C8 C9 176.5(3) . . . . ?
P1 C7 C12 C11 -176.8(2) . . . . ?
P1 C13 C18 C17 177.7(3) . . . . ?
P1 C13 C14 C15 -178.7(2) . . . . ?
O1 P2 C20 C19 -0.2(2) . . . . ?
O1 P2 C20 C21 -179.6(3) . . . . ?
O1 P2 C25 C30 138.2(2) . . . . ?
O1 P2 C25 C26 -42.2(3) . . . . ?
O1 P2 C901 C902 -145.7(2) . . . . ?
O1 P2 C901 C906 34.1(3) . . . . ?
O1 C49 C19 C20 1.0(3) . . . . ?
O1 C49 C19 C24 -179.1(3) . . . . ?
P2 O1 C49 Pd1 176.09(11) . . . . ?
P2 O1 C49 C19 -1.2(3) . . . . ?
P2 C20 C19 C49 -0.4(3) . . . . ?
P2 C20 C19 C24 179.8(2) . . . . ?
P2 C20 C21 C22 179.8(2) . . . . ?
P2 C25 C30 C29 -179.7(2) . . . . ?
P2 C25 C26 C27 -178.1(3) . . . . ?
P2 C901 C902 C903 178.5(2) . . . . ?
P2 C901 C906 C905 -179.5(3) . . . . ?
C49 C19 C24 C23 -179.2(3) . . . . ?
C31 P3 C43 C48 -65.9(3) . . . . ?
C31 P3 C43 C44 111.2(2) . . . . ?
C31 P3 C37 C38 -32.4(3) . . . . ?
C31 P3 C37 C42 157.7(2) . . . . ?
C31 C32 C33 C34 -2.1(5) . . . . ?
C32 C31 C36 C35 0.0(4) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C33 C34 C35 C36 1.8(5) . . . . ?
C34 C35 C36 C31 -1.9(5) . . . . ?
C36 C31 C32 C33 2.0(5) . . . . ?
C43 P3 C31 C32 -170.4(2) . . . . ?
C43 P3 C31 C36 8.5(3) . . . . ?
C43 P3 C37 C38 -146.2(2) . . . . ?
C43 P3 C37 C42 43.9(3) . . . . ?
C43 C48 C47 C46 1.9(5) . . . . ?
C48 C43 C44 C45 0.9(4) . . . . ?
C48 C47 C46 C45 0.0(5) . . . . ?
C47 C46 C45 C44 -1.4(5) . . . . ?
C46 C45 C44 C43 1.0(5) . . . . ?
C44 C43 C48 C47 -2.3(4) . . . . ?
C37 P3 C31 C32 76.9(3) . . . . ?
C37 P3 C31 C36 -104.2(3) . . . . ?
C37 P3 C43 C48 46.7(3) . . . . ?
C37 P3 C43 C44 -136.2(2) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C37 C42 C41 -0.9(4) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C41 C42 C37 0.1(5) . . . . ?
C42 C37 C38 C39 0.9(4) . . . . ?
C1 P1 C7 C8 72.6(3) . . . . ?
C1 P1 C7 C12 -110.6(2) . . . . ?
C1 P1 C13 C18 27.8(3) . . . . ?
C1 P1 C13 C14 -153.6(2) . . . . ?
C1 C6 C5 C4 1.3(4) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
C6 C5 C4 C3 -1.6(5) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C4 C3 C2 C1 1.3(5) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C7 P1 C1 C6 -20.8(3) . . . . ?
C7 P1 C1 C2 166.2(2) . . . . ?
C7 P1 C13 C18 142.4(3) . . . . ?
C7 P1 C13 C14 -39.0(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C12 C7 C8 C9 -0.3(5) . . . . ?
C13 P1 C1 C6 89.3(2) . . . . ?
C13 P1 C1 C2 -83.7(2) . . . . ?
C13 P1 C7 C8 -35.5(3) . . . . ?
C13 P1 C7 C12 141.3(2) . . . . ?
C13 C18 C17 C16 1.4(5) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C18 C17 C16 C15 -0.8(5) . . . . ?
C17 C16 C15 C14 -0.3(5) . . . . ?
C16 C15 C14 C13 0.7(5) . . . . ?
C14 C13 C18 C17 -0.9(5) . . . . ?
C20 P2 C25 C30 57.5(3) . . . . ?
C20 P2 C25 C26 -122.9(3) . . . . ?
C20 P2 C901 C902 -64.3(3) . . . . ?
C20 P2 C901 C906 115.5(3) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C19 C24 C23 C22 -0.1(5) . . . . ?
C24 C23 C22 C21 -0.3(5) . . . . ?
C23 C22 C21 C20 0.1(5) . . . . ?
C21 C20 C19 C49 179.0(3) . . . . ?
C21 C20 C19 C24 -0.8(4) . . . . ?
C25 P2 C20 C19 82.1(2) . . . . ?
C25 P2 C20 C21 -97.2(3) . . . . ?
C25 P2 C901 C902 129.5(2) . . . . ?
C25 P2 C901 C906 -50.7(3) . . . . ?
C25 C30 C29 C28 -1.7(5) . . . . ?
C30 C25 C26 C27 1.5(5) . . . . ?
C30 C29 C28 C27 0.6(6) . . . . ?
C29 C28 C27 C26 1.6(6) . . . . ?
C28 C27 C26 C25 -2.6(6) . . . . ?
C26 C25 C30 C29 0.6(5) . . . . ?
C901 P2 C20 C19 -84.0(3) . . . . ?
C901 P2 C20 C21 96.7(3) . . . . ?
C901 P2 C25 C30 -136.3(2) . . . . ?
C901 P2 C25 C26 43.4(3) . . . . ?
C901 C902 C903 C904 0.6(5) . . . . ?
C902 C901 C906 C905 0.3(5) . . . . ?
C902 C903 C904 C905 1.1(5) . . . . ?
C903 C904 C905 C906 -2.0(5) . . . . ?
C904 C905 C906 C901 1.3(5) . . . . ?
C906 C901 C902 C903 -1.3(5) . . . . ?
O1C S1C C1C F2C 175.3(11) . . . . ?
O1C S1C C1C F1C -62.9(7) . . . . ?
O1C S1C C1C F3C 43.7(9) . . . . ?
O2C S1C C1C F2C -59.5(11) . . . . ?
O2C S1C C1C F1C 62.3(7) . . . . ?
O2C S1C C1C F3C 169.0(9) . . . . ?
O3C S1C C1C F2C 53.1(10) . . . . ?
O3C S1C C1C F1C 175.0(5) . . . . ?
O3C S1C C1C F3C -78.4(8) . . . . ?
O1B S1B C1B F1B -8.0(18) . . . . ?
O1B S1B C1B F2B -154.8(10) . . . . ?
O1B S1B C1B F3B -82.2(8) . . . . ?
O2B S1B C1B F1B -117.1(18) . . . . ?
O2B S1B C1B F2B 96.1(11) . . . . ?
O2B S1B C1B F3B 168.7(9) . . . . ?
O3B S1B C1B F1B 129.9(15) . . . . ?
O3B S1B C1B F2B -17.0(13) . . . . ?
O3B S1B C1B F3B 55.6(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
