# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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# Audit and citation data items may have been added by the CCDC. 
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data_spok74_a
_database_code_depnum_ccdc_archive 'CCDC 1812500'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2017-10-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H86 O4 P2 Pd2, 3(C2 H4 Cl2), 2(B F4)'
_chemical_formula_sum            'C66 H98 B2 Cl6 F8 O4 P2 Pd2'
_chemical_formula_weight         1616.50
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 '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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.0268(14)
_cell_length_b                   16.0162(9)
_cell_length_c                   21.3417(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7187.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7139
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.012
_cell_measurement_theta_min      2.315
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1162 before and 0.0928 after correction. The Ratio of minimum to maximum transmission is 0.8075. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32553
_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         26.376
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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         0.946
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11284
_reflns_number_total             13353
_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       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         13353
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.039
_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)+(0.0295P)²+6.9805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1350
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.71(4)
 0.29(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C65) = Uanis(Cl5)
4. Others
 Sof(C66')=Sof(H66C)=Sof(H66D)=Sof(C65')=Sof(H65C)=Sof(H65D)=1-FVAR(1)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C49(H49), C23(H23), C19(H19), C16(H16), C31(H31), C55(H55), C13(H13), C37(H37)
5.b Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C32(H32A,H32B), C59(H59A,H59B), C33(H33A,H33B), C38(H38A,
 H38B), C54(H54A,H54B), C51(H51A,H51B), C52(H52A,H52B), C50(H50A,H50B),
 C63(H63A,H63B), C58(H58A,H58B), C53(H53A,H53B), C62(H62A,H62B), C61(H61A,H61B),
  C57(H57A,H57B), C39(H39A,H39B), C40(H40A,H40B), C56(H56A,H56B), C41(H41A,
 H41B), C42(H42A,H42B), C34(H34A,H34B), C36(H36A,H36B), C64(H64A,H64B),
 C35(H35A,H35B), C65(H65A,H65B), C66(H66A,H66B), C66'(H66C,H66D), C65'(H65C,
 H65D)
5.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C6(H6), C2(H2), C11(H11), C44(H44), C9(H9), C27(H27),
 C45(H45), C26(H26), C1(H1), C10(H10), C47(H47), C46(H46)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C17(H17A,H17B,
 H17C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C24(H24A,
 H24B,H24C)
;
_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 0.72547(3) 0.20386(4) 0.54704(3) 0.01050(15) Uani 1 1 d . . . . .
Pd2 Pd 0.64072(3) 0.20192(4) 0.45086(3) 0.01085(15) Uani 1 1 d . . . . .
P1 P 0.78851(11) 0.17510(15) 0.63326(10) 0.0133(5) Uani 1 1 d . . . . .
P2 P 0.57688(11) 0.17049(14) 0.36620(10) 0.0131(5) Uani 1 1 d . . . . .
Cl2 Cl 0.47651(14) 0.7824(2) 0.59756(16) 0.0497(8) Uani 1 1 d . . . . .
Cl5 Cl 0.60607(17) 0.69549(18) 0.36140(18) 0.0548(9) Uani 1 1 d . . . . .
Cl3 Cl 0.37882(15) 0.7344(2) 0.45603(15) 0.0513(8) Uani 1 1 d . . . . .
Cl1 Cl 0.61915(16) 0.70050(18) 0.62722(19) 0.0549(9) Uani 1 1 d . . . . .
Cl4 Cl 0.22937(18) 0.8196(2) 0.47683(16) 0.0587(10) Uani 1 1 d . . . . .
Cl6 Cl 0.48033(18) 0.6306(2) 0.2783(2) 0.0682(11) Uani 1 1 d . . . . .
F7 F 0.4356(3) 0.5182(4) 0.4724(3) 0.0450(17) Uani 1 1 d . . . . .
F8 F 0.4469(3) 0.3845(4) 0.5050(3) 0.0413(16) Uani 1 1 d . . . . .
O3 O 0.6523(3) 0.3334(4) 0.6182(3) 0.0166(13) Uani 1 1 d . . . . .
F5 F 0.4891(3) 0.4884(4) 0.5619(3) 0.0513(19) Uani 1 1 d . . . . .
O1 O 0.6272(3) 0.0459(4) 0.6276(3) 0.0170(13) Uani 1 1 d . . . . .
F4 F 0.4096(4) 0.1318(4) 0.4998(3) 0.0490(18) Uani 1 1 d . . . . .
F1 F 0.4425(3) -0.0012(4) 0.5149(3) 0.0398(16) Uani 1 1 d . . . . .
O4 O 0.7086(3) 0.3259(4) 0.3774(3) 0.0210(14) Uani 1 1 d . . . . .
F6 F 0.5318(3) 0.4537(4) 0.4678(3) 0.0395(16) Uani 1 1 d . . . . .
O2 O 0.7428(3) 0.0395(4) 0.3746(3) 0.0224(15) Uani 1 1 d . . . . .
C28 C 0.7051(5) 0.1837(5) 0.8073(4) 0.019(2) Uani 1 1 d . . . . .
H28 H 0.7169 0.1815 0.8502 0.022 Uiso 1 1 calc R . . . .
C60 C 0.4524(4) 0.2406(5) 0.3762(4) 0.0160(18) Uani 1 1 d . . . . .
H60A H 0.4380 0.1827 0.3838 0.019 Uiso 1 1 calc R . . . .
H60B H 0.4602 0.2677 0.4172 0.019 Uiso 1 1 calc R . . . .
C29 C 0.7499(5) 0.1738(6) 0.7615(4) 0.021(2) Uani 1 1 d . . . . .
H29 H 0.7931 0.1656 0.7727 0.025 Uiso 1 1 calc R . . . .
F2 F 0.3417(3) 0.0374(5) 0.5387(4) 0.073(3) Uani 1 1 d . . . . .
C48 C 0.6324(4) 0.1657(6) 0.3014(4) 0.017(2) Uani 1 1 d . . . . .
F3 F 0.3715(4) 0.0276(5) 0.4384(4) 0.072(3) Uani 1 1 d . . . . .
C12 C 0.6142(4) 0.1141(5) 0.5921(4) 0.0139(18) Uani 1 1 d . . . . .
C6 C 0.7752(4) 0.2669(6) 0.4609(4) 0.0156(18) Uani 1 1 d . . . . .
H6 H 0.7806 0.3193 0.4811 0.019 Uiso 1 1 calc R . . . .
C2 C 0.7962(4) 0.1164(5) 0.4559(4) 0.0130(16) Uani 1 1 d . . . . .
H2 H 0.8177 0.0685 0.4714 0.016 Uiso 1 1 calc R . . . .
C43 C 0.6959(4) 0.1727(6) 0.3161(4) 0.0168(19) Uani 1 1 d . . . . .
C32 C 0.7797(5) 0.0050(5) 0.6094(4) 0.022(2) Uani 1 1 d . . . . .
H32A H 0.7457 0.0002 0.6413 0.027 Uiso 1 1 calc R . . . .
H32B H 0.7598 0.0212 0.5692 0.027 Uiso 1 1 calc R . . . .
C49 C 0.5389(4) 0.0674(5) 0.3738(4) 0.0156(18) Uani 1 1 d . . . . .
H49 H 0.5085 0.0713 0.4097 0.019 Uiso 1 1 calc R . . . .
C11 C 0.5710(4) 0.1174(5) 0.5444(4) 0.0146(16) Uani 1 1 d . . . . .
H11 H 0.5498 0.0682 0.5308 0.017 Uiso 1 1 calc R . . . .
C22 C 0.6219(5) -0.0793(6) 0.5621(4) 0.024(2) Uani 1 1 d . . . . .
H22A H 0.6195 -0.0452 0.5240 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.5983 -0.1314 0.5557 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.6665 -0.0922 0.5713 0.037 Uiso 1 1 calc GR . . . .
C44 C 0.7420(5) 0.1706(6) 0.2691(4) 0.022(2) Uani 1 1 d . . . . .
H44 H 0.7857 0.1776 0.2793 0.026 Uiso 1 1 calc R . . . .
C59 C 0.4015(4) 0.2889(6) 0.3397(4) 0.020(2) Uani 1 1 d . . . . .
H59A H 0.3925 0.2598 0.2998 0.024 Uiso 1 1 calc R . . . .
H59B H 0.3617 0.2905 0.3645 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7334(4) 0.2605(6) 0.4090(4) 0.0168(19) Uani 1 1 d . . . . .
C33 C 0.8131(5) -0.0791(6) 0.6020(5) 0.033(3) Uani 1 1 d . . . . .
H33A H 0.8452 -0.0751 0.5681 0.040 Uiso 1 1 calc R . . . .
H33B H 0.7816 -0.1220 0.5897 0.040 Uiso 1 1 calc R . . . .
C9 C 0.5893(4) 0.2694(5) 0.5348(4) 0.0155(18) Uani 1 1 d . . . . .
H9 H 0.5823 0.3206 0.5134 0.019 Uiso 1 1 calc R . . . .
C27 C 0.6422(4) 0.1969(5) 0.7903(4) 0.019(2) Uani 1 1 d . . . . .
H27 H 0.6111 0.2052 0.8220 0.023 Uiso 1 1 calc R . . . .
C23 C 0.5929(4) -0.0313(5) 0.6170(4) 0.0183(19) Uani 1 1 d . . . . .
H23 H 0.5470 -0.0193 0.6086 0.022 Uiso 1 1 calc R . . . .
C8 C 0.6308(4) 0.2660(6) 0.5865(4) 0.0129(18) Uani 1 1 d . . . . .
C19 C 0.6361(5) 0.4177(6) 0.5984(4) 0.022(2) Uani 1 1 d . . . . .
H19 H 0.5901 0.4212 0.5870 0.026 Uiso 1 1 calc R . . . .
C38 C 0.9119(4) 0.2486(7) 0.6273(4) 0.024(2) Uani 1 1 d . . . . .
H38A H 0.9058 0.2680 0.5836 0.029 Uiso 1 1 calc R . . . .
H38B H 0.9292 0.1912 0.6259 0.029 Uiso 1 1 calc R . . . .
C54 C 0.5878(4) -0.0001(5) 0.3911(4) 0.020(2) Uani 1 1 d . . . . .
H54A H 0.6184 -0.0072 0.3563 0.024 Uiso 1 1 calc R . . . .
H54B H 0.6118 0.0175 0.4288 0.024 Uiso 1 1 calc R . . . .
C45 C 0.7235(5) 0.1584(7) 0.2073(4) 0.026(2) Uani 1 1 d . . . . .
H45 H 0.7550 0.1544 0.1756 0.031 Uiso 1 1 calc R . . . .
C51 C 0.4679(5) -0.0454(7) 0.3293(5) 0.031(2) Uani 1 1 d . . . . .
H51A H 0.4359 -0.0391 0.3630 0.038 Uiso 1 1 calc R . . . .
H51B H 0.4456 -0.0640 0.2909 0.038 Uiso 1 1 calc R . . . .
C16 C 0.7383(4) 0.4078(6) 0.3789(5) 0.021(2) Uani 1 1 d . . . . .
H16 H 0.7561 0.4190 0.4216 0.025 Uiso 1 1 calc R . . . .
C14 C 0.7469(6) -0.0838(7) 0.4382(6) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.7430 -0.0484 0.4754 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.7723 -0.1333 0.4484 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.7045 -0.1012 0.4243 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.6478(4) 0.1879(6) 0.6138(5) 0.016(2) Uani 1 1 d . . . . .
C26 C 0.6240(5) 0.1981(5) 0.7285(4) 0.019(2) Uani 1 1 d . . . . .
H26 H 0.5807 0.2069 0.7178 0.023 Uiso 1 1 calc R . . . .
C30 C 0.7324(4) 0.1755(6) 0.6973(4) 0.016(2) Uani 1 1 d . . . . .
C52 C 0.5160(5) -0.1108(6) 0.3483(5) 0.027(2) Uani 1 1 d . . . . .
H52A H 0.4937 -0.1633 0.3590 0.032 Uiso 1 1 calc R . . . .
H52B H 0.5449 -0.1223 0.3127 0.032 Uiso 1 1 calc R . . . .
C50 C 0.5001(5) 0.0403(6) 0.3168(5) 0.027(2) Uani 1 1 d . . . . .
H50A H 0.5282 0.0360 0.2798 0.033 Uiso 1 1 calc R . . . .
H50B H 0.4671 0.0827 0.3078 0.033 Uiso 1 1 calc R . . . .
C31 C 0.8273(4) 0.0720(5) 0.6294(4) 0.0182(19) Uani 1 1 d . . . . .
H31 H 0.8613 0.0749 0.5967 0.022 Uiso 1 1 calc R . . . .
C4 C 0.7186(4) 0.1796(7) 0.3841(4) 0.015(2) Uani 1 1 d . . . . .
C21 C 0.6777(5) 0.4416(6) 0.5425(5) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.7226 0.4344 0.5536 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.6699 0.5001 0.5313 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.6674 0.4057 0.5067 0.051 Uiso 1 1 calc GR . . . .
C1 C 0.8086(4) 0.1970(5) 0.4828(4) 0.0143(19) Uani 1 1 d . . . . .
H1 H 0.8392 0.2029 0.5153 0.017 Uiso 1 1 calc R . . . .
C3 C 0.7532(4) 0.1090(5) 0.4078(4) 0.0157(18) Uani 1 1 d . . . . .
B2 B 0.4755(5) 0.4624(7) 0.5020(5) 0.021(2) Uani 1 1 d . . . . .
C63 C 0.5005(6) 0.6799(7) 0.5792(6) 0.043(3) Uani 1 1 d . . . . .
H63A H 0.4904 0.6433 0.6153 0.052 Uiso 1 1 calc R . . . .
H63B H 0.4752 0.6601 0.5430 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6848(5) 0.4694(6) 0.3644(5) 0.028(2) Uani 1 1 d . . . . .
H17A H 0.6669 0.4569 0.3230 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.7017 0.5264 0.3647 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.6514 0.4643 0.3962 0.043 Uiso 1 1 calc GR . . . .
C58 C 0.4231(5) 0.3769(6) 0.3262(5) 0.027(2) Uani 1 1 d . . . . .
H58A H 0.3898 0.4060 0.3017 0.032 Uiso 1 1 calc R . . . .
H58B H 0.4285 0.4072 0.3663 0.032 Uiso 1 1 calc R . . . .
C53 C 0.5546(5) -0.0824(6) 0.4039(4) 0.024(2) Uani 1 1 d . . . . .
H53A H 0.5868 -0.1254 0.4142 0.029 Uiso 1 1 calc R . . . .
H53B H 0.5263 -0.0760 0.4407 0.029 Uiso 1 1 calc R . . . .
C55 C 0.5139(4) 0.2402(5) 0.3369(4) 0.0146(18) Uani 1 1 d . . . . .
H55 H 0.5017 0.2179 0.2948 0.017 Uiso 1 1 calc R . . . .
C20 C 0.6499(6) 0.4712(6) 0.6550(5) 0.039(3) Uani 1 1 d . . . . .
H20A H 0.6219 0.4547 0.6896 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.6423 0.5300 0.6446 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.6943 0.4639 0.6676 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.5579(4) 0.1954(5) 0.5152(4) 0.0155(19) Uani 1 1 d . . . . .
H10 H 0.5277 0.1979 0.4821 0.019 Uiso 1 1 calc R . . . .
C47 C 0.6140(5) 0.1553(6) 0.2387(4) 0.025(2) Uani 1 1 d . . . . .
H47 H 0.5702 0.1505 0.2284 0.029 Uiso 1 1 calc R . . . .
C62 C 0.3584(8) 0.8386(8) 0.4809(7) 0.069(5) Uani 1 1 d . . . . .
H62A H 0.3944 0.8623 0.5049 0.082 Uiso 1 1 calc R . . . .
H62B H 0.3518 0.8740 0.4434 0.082 Uiso 1 1 calc R . . . .
C61 C 0.2999(9) 0.8412(9) 0.5205(6) 0.071(5) Uani 1 1 d . . . . .
H61A H 0.2962 0.8971 0.5398 0.085 Uiso 1 1 calc R . . . .
H61B H 0.3040 0.7997 0.5547 0.085 Uiso 1 1 calc R . . . .
C13 C 0.7792(5) -0.0353(6) 0.3863(5) 0.026(2) Uani 1 1 d . . . . .
H13 H 0.8235 -0.0202 0.3992 0.032 Uiso 1 1 calc R . . . .
C18 C 0.7909(5) 0.4092(7) 0.3309(5) 0.036(3) Uani 1 1 d . . . . .
H18A H 0.8277 0.3783 0.3470 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.8032 0.4671 0.3225 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.7760 0.3831 0.2921 0.053 Uiso 1 1 calc GR . . . .
C57 C 0.4846(5) 0.3790(7) 0.2904(5) 0.032(2) Uani 1 1 d . . . . .
H57A H 0.4987 0.4376 0.2854 0.039 Uiso 1 1 calc R . . . .
H57B H 0.4781 0.3550 0.2482 0.039 Uiso 1 1 calc R . . . .
C39 C 0.9587(5) 0.3061(7) 0.6609(4) 0.030(3) Uani 1 1 d . . . . .
H39A H 0.9672 0.2839 0.7034 0.036 Uiso 1 1 calc R . . . .
H39B H 0.9995 0.3068 0.6377 0.036 Uiso 1 1 calc R . . . .
C40 C 0.9340(5) 0.3933(7) 0.6662(5) 0.038(3) Uani 1 1 d . . . . .
H40A H 0.9317 0.4182 0.6238 0.045 Uiso 1 1 calc R . . . .
H40B H 0.9643 0.4269 0.6912 0.045 Uiso 1 1 calc R . . . .
C56 C 0.5372(4) 0.3283(6) 0.3256(5) 0.024(2) Uani 1 1 d . . . . .
H56A H 0.5766 0.3271 0.3002 0.029 Uiso 1 1 calc R . . . .
H56B H 0.5470 0.3555 0.3662 0.029 Uiso 1 1 calc R . . . .
C25 C 0.6690(4) 0.1864(5) 0.6817(4) 0.0127(18) Uani 1 1 d . . . . .
C37 C 0.8486(4) 0.2485(6) 0.6612(4) 0.020(2) Uani 1 1 d . . . . .
H37 H 0.8580 0.2324 0.7055 0.024 Uiso 1 1 calc R . . . .
C41 C 0.8684(5) 0.3978(8) 0.6968(6) 0.042(3) Uani 1 1 d . . . . .
H41A H 0.8519 0.4556 0.6941 0.051 Uiso 1 1 calc R . . . .
H41B H 0.8717 0.3825 0.7416 0.051 Uiso 1 1 calc R . . . .
C42 C 0.8223(5) 0.3379(6) 0.6636(5) 0.028(2) Uani 1 1 d . . . . .
H42A H 0.8145 0.3580 0.6204 0.034 Uiso 1 1 calc R . . . .
H42B H 0.7811 0.3378 0.6861 0.034 Uiso 1 1 calc R . . . .
C34 C 0.8460(6) -0.1058(7) 0.6634(6) 0.041(3) Uani 1 1 d . . . . .
H34A H 0.8135 -0.1154 0.6962 0.049 Uiso 1 1 calc R . . . .
H34B H 0.8692 -0.1587 0.6566 0.049 Uiso 1 1 calc R . . . .
B1 B 0.3910(6) 0.0492(9) 0.4991(6) 0.036(3) Uani 1 1 d . . . . .
C15 C 0.7806(6) -0.0806(8) 0.3250(6) 0.051(4) Uani 1 1 d . . . . .
H15A H 0.7381 -0.1025 0.3157 0.077 Uiso 1 1 calc GR . . . .
H15B H 0.8109 -0.1270 0.3275 0.077 Uiso 1 1 calc GR . . . .
H15C H 0.7936 -0.0421 0.2918 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.6002(5) -0.0791(6) 0.6783(4) 0.029(2) Uani 1 1 d . . . . .
H24A H 0.6452 -0.0918 0.6853 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.5759 -0.1312 0.6760 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.5841 -0.0449 0.7129 0.044 Uiso 1 1 calc GR . . . .
C46 C 0.6598(5) 0.1518(7) 0.1913(4) 0.027(2) Uani 1 1 d . . . . .
H46 H 0.6474 0.1451 0.1488 0.033 Uiso 1 1 calc R . . . .
C36 C 0.8591(5) 0.0462(6) 0.6919(4) 0.026(2) Uani 1 1 d . . . . .
H36A H 0.8911 0.0886 0.7040 0.031 Uiso 1 1 calc R . . . .
H36B H 0.8266 0.0434 0.7254 0.031 Uiso 1 1 calc R . . . .
C64 C 0.5676(6) 0.6705(8) 0.5644(7) 0.056(4) Uani 1 1 d . . . . .
H64A H 0.5776 0.7049 0.5271 0.067 Uiso 1 1 calc R . . . .
H64B H 0.5760 0.6115 0.5535 0.067 Uiso 1 1 calc R . . . .
C35 C 0.8915(5) -0.0395(7) 0.6848(5) 0.037(3) Uani 1 1 d . . . . .
H35A H 0.9266 -0.0349 0.6541 0.044 Uiso 1 1 calc R . . . .
H35B H 0.9101 -0.0562 0.7255 0.044 Uiso 1 1 calc R . . . .
C65 C 0.5449(17) 0.639(2) 0.3953(17) 0.0548(9) Uani 0.52(5) 1 d . . P A 1
H65A H 0.5605 0.6078 0.4324 0.066 Uiso 0.52(5) 1 calc R . P A 1
H65B H 0.5101 0.6765 0.4087 0.066 Uiso 0.52(5) 1 calc R . P A 1
C66 C 0.5229(14) 0.5824(17) 0.3484(12) 0.035(8) Uani 0.52(5) 1 d . . P A 1
H66A H 0.4937 0.5420 0.3685 0.042 Uiso 0.52(5) 1 calc R . P A 1
H66B H 0.5599 0.5505 0.3326 0.042 Uiso 0.52(5) 1 calc R . P A 1
C66' C 0.483(3) 0.614(2) 0.3521(17) 0.09(2) Uani 0.48(5) 1 d . . P A 2
H66C H 0.4632 0.6617 0.3743 0.107 Uiso 0.48(5) 1 calc R . P A 2
H66D H 0.4589 0.5632 0.3622 0.107 Uiso 0.48(5) 1 calc R . P A 2
C65' C 0.5526(15) 0.604(3) 0.3753(16) 0.048(12) Uani 0.48(5) 1 d . . P A 2
H65C H 0.5714 0.5545 0.3544 0.057 Uiso 0.48(5) 1 calc R . P A 2
H65D H 0.5517 0.5922 0.4208 0.057 Uiso 0.48(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 2.7184(8) . ?
Pd1 P1 2.314(2) . ?
Pd1 C6 2.344(8) . ?
Pd1 C8 2.379(8) . ?
Pd1 C7 2.182(9) . ?
Pd1 C1 2.224(8) . ?
Pd2 P2 2.306(2) . ?
Pd2 C5 2.341(8) . ?
Pd2 C9 2.356(8) . ?
Pd2 C4 2.199(9) . ?
Pd2 C10 2.220(8) . ?
P1 C30 1.805(9) . ?
P1 C31 1.843(9) . ?
P1 C37 1.826(9) . ?
P2 C48 1.812(9) . ?
P2 C49 1.842(9) . ?
P2 C55 1.841(8) . ?
Cl2 C63 1.762(11) . ?
Cl5 C65 1.73(3) . ?
Cl5 C65' 1.87(4) . ?
Cl3 C62 1.803(15) . ?
Cl1 C64 1.790(13) . ?
Cl4 C61 1.786(16) . ?
Cl6 C66 1.91(2) . ?
Cl6 C66' 1.60(4) . ?
F7 B2 1.380(12) . ?
F8 B2 1.387(12) . ?
O3 C8 1.350(10) . ?
O3 C19 1.455(11) . ?
F5 B2 1.375(12) . ?
O1 C12 1.357(10) . ?
O1 C23 1.449(10) . ?
F4 B1 1.379(15) . ?
F1 B1 1.392(14) . ?
O4 C5 1.349(11) . ?
O4 C16 1.453(11) . ?
F6 B2 1.399(12) . ?
O2 C3 1.338(10) . ?
O2 C13 1.444(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(13) . ?
C28 C27 1.389(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.533(12) . ?
C60 C55 1.542(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.419(13) . ?
F2 B1 1.352(16) . ?
C48 C43 1.375(12) . ?
C48 C47 1.402(12) . ?
F3 B1 1.403(14) . ?
C12 C11 1.367(12) . ?
C12 C7 1.452(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.417(12) . ?
C6 C1 1.402(12) . ?
C2 H2 0.9500 . ?
C2 C1 1.437(11) . ?
C2 C3 1.373(12) . ?
C43 C44 1.395(13) . ?
C43 C4 1.533(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.527(13) . ?
C32 C31 1.528(12) . ?
C49 H49 1.0000 . ?
C49 C54 1.537(12) . ?
C49 C50 1.527(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.421(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.528(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.508(12) . ?
C5 C4 1.435(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.542(15) . ?
C9 H9 0.9500 . ?
C9 C8 1.408(12) . ?
C9 C10 1.420(12) . ?
C27 H27 0.9500 . ?
C27 C26 1.373(13) . ?
C23 H23 1.0000 . ?
C23 C24 1.524(12) . ?
C8 C7 1.426(13) . ?
C19 H19 1.0000 . ?
C19 C21 1.529(13) . ?
C19 C20 1.509(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.529(13) . ?
C38 C37 1.515(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.515(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.512(14) . ?
C51 C50 1.553(14) . ?
C16 H16 1.0000 . ?
C16 C17 1.529(13) . ?
C16 C18 1.507(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.513(15) . ?
C7 C25 1.518(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(13) . ?
C30 C25 1.385(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.508(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C36 1.548(12) . ?
C4 C3 1.437(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 H1 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.453(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.503(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 H55 1.0000 . ?
C55 C56 1.512(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.397(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.49(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C15 1.496(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.564(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.493(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.529(15) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C37 H37 1.0000 . ?
C37 C42 1.537(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.536(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.500(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C46 H46 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.541(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.43(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66' H66C 0.9900 . ?
C66' H66D 0.9900 . ?
C66' C65' 1.55(7) . ?
C65' H65C 0.9900 . ?
C65' H65D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Pd2 166.81(7) . . ?
P1 Pd1 C6 117.0(2) . . ?
P1 Pd1 C8 106.3(2) . . ?
C6 Pd1 Pd2 72.8(2) . . ?
C6 Pd1 C8 118.1(3) . . ?
C8 Pd1 Pd2 74.0(2) . . ?
C7 Pd1 Pd2 90.0(3) . . ?
C7 Pd1 P1 83.5(3) . . ?
C7 Pd1 C6 153.7(3) . . ?
C7 Pd1 C8 36.1(3) . . ?
C7 Pd1 C1 170.0(3) . . ?
C1 Pd1 Pd2 92.8(2) . . ?
C1 Pd1 P1 91.7(2) . . ?
C1 Pd1 C6 35.6(3) . . ?
C1 Pd1 C8 153.7(3) . . ?
P2 Pd2 Pd1 167.30(7) . . ?
P2 Pd2 C5 105.8(2) . . ?
P2 Pd2 C9 115.4(2) . . ?
C5 Pd2 Pd1 74.8(2) . . ?
C5 Pd2 C9 119.3(3) . . ?
C9 Pd2 Pd1 73.8(2) . . ?
C4 Pd2 Pd1 90.2(2) . . ?
C4 Pd2 P2 83.7(2) . . ?
C4 Pd2 C5 36.7(4) . . ?
C4 Pd2 C9 155.4(3) . . ?
C4 Pd2 C10 167.6(4) . . ?
C10 Pd2 Pd1 92.7(2) . . ?
C10 Pd2 P2 91.0(2) . . ?
C10 Pd2 C5 155.3(3) . . ?
C10 Pd2 C9 36.0(3) . . ?
C30 P1 Pd1 103.1(3) . . ?
C30 P1 C31 109.0(4) . . ?
C30 P1 C37 101.7(4) . . ?
C31 P1 Pd1 113.3(3) . . ?
C37 P1 Pd1 121.9(3) . . ?
C37 P1 C31 106.6(4) . . ?
C48 P2 Pd2 103.4(3) . . ?
C48 P2 C49 108.0(4) . . ?
C48 P2 C55 103.3(4) . . ?
C49 P2 Pd2 112.3(3) . . ?
C55 P2 Pd2 123.5(3) . . ?
C55 P2 C49 105.2(4) . . ?
C8 O3 C19 121.2(7) . . ?
C12 O1 C23 119.9(7) . . ?
C5 O4 C16 121.5(7) . . ?
C3 O2 C13 120.8(7) . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C27 119.2(9) . . ?
C27 C28 H28 120.4 . . ?
H60A C60 H60B 108.4 . . ?
C59 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
C59 C60 C55 108.2(7) . . ?
C55 C60 H60A 110.1 . . ?
C55 C60 H60B 110.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(9) . . ?
C30 C29 H29 119.7 . . ?
C43 C48 P2 116.6(7) . . ?
C43 C48 C47 119.7(8) . . ?
C47 C48 P2 123.8(7) . . ?
O1 C12 C11 125.6(8) . . ?
O1 C12 C7 112.3(7) . . ?
C11 C12 C7 121.9(8) . . ?
Pd1 C6 H6 94.5 . . ?
C5 C6 Pd1 107.8(6) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 Pd1 67.5(5) . . ?
C1 C6 H6 119.5 . . ?
C1 C6 C5 120.9(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(8) . . ?
C48 C43 C44 120.6(8) . . ?
C48 C43 C4 121.6(8) . . ?
C44 C43 C4 117.8(8) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C33 C32 C31 110.4(8) . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
P2 C49 H49 106.7 . . ?
C54 C49 P2 111.2(6) . . ?
C54 C49 H49 106.7 . . ?
C50 C49 P2 114.6(6) . . ?
C50 C49 H49 106.7 . . ?
C50 C49 C54 110.4(7) . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.3(8) . . ?
C10 C11 H11 120.3 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(9) . . ?
C45 C44 H44 120.3 . . ?
C60 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C58 C59 C60 111.0(8) . . ?
C58 C59 H59A 109.4 . . ?
C58 C59 H59B 109.4 . . ?
O4 C5 Pd2 100.3(5) . . ?
O4 C5 C6 125.0(9) . . ?
O4 C5 C4 115.6(8) . . ?
C6 C5 Pd2 104.3(6) . . ?
C6 C5 C4 119.3(8) . . ?
C4 C5 Pd2 66.3(5) . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C32 C33 C34 111.2(9) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
Pd2 C9 H9 95.7 . . ?
C8 C9 Pd2 107.0(5) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(8) . . ?
C10 C9 Pd2 66.8(4) . . ?
C10 C9 H9 120.4 . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.1(9) . . ?
C26 C27 H27 119.4 . . ?
O1 C23 C22 110.6(7) . . ?
O1 C23 H23 110.2 . . ?
O1 C23 C24 104.1(7) . . ?
C22 C23 H23 110.2 . . ?
C24 C23 C22 111.4(8) . . ?
C24 C23 H23 110.2 . . ?
O3 C8 Pd1 103.4(5) . . ?
O3 C8 C9 124.7(8) . . ?
O3 C8 C7 114.4(8) . . ?
C9 C8 Pd1 104.9(5) . . ?
C9 C8 C7 120.5(8) . . ?
C7 C8 Pd1 64.4(5) . . ?
O3 C19 H19 110.4 . . ?
O3 C19 C21 109.0(7) . . ?
O3 C19 C20 104.5(8) . . ?
C21 C19 H19 110.4 . . ?
C20 C19 H19 110.4 . . ?
C20 C19 C21 111.9(9) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C37 C38 C39 110.0(8) . . ?
C49 C54 H54A 109.6 . . ?
C49 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C53 C54 C49 110.3(8) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(9) . . ?
C46 C45 H45 119.5 . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C52 C51 C50 111.6(8) . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
O4 C16 H16 110.1 . . ?
O4 C16 C17 105.1(7) . . ?
O4 C16 C18 108.3(8) . . ?
C17 C16 H16 110.1 . . ?
C18 C16 H16 110.1 . . ?
C18 C16 C17 113.1(8) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C12 C7 Pd1 104.6(6) . . ?
C12 C7 C25 115.7(8) . . ?
C8 C7 Pd1 79.5(5) . . ?
C8 C7 C12 117.6(8) . . ?
C8 C7 C25 118.5(8) . . ?
C25 C7 Pd1 113.9(6) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0(9) . . ?
C25 C26 H26 120.0 . . ?
C29 C30 P1 124.2(7) . . ?
C25 C30 P1 116.6(7) . . ?
C25 C30 C29 118.9(8) . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.2(8) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C49 C50 C51 110.3(8) . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
P1 C31 H31 107.8 . . ?
C32 C31 P1 110.6(6) . . ?
C32 C31 H31 107.8 . . ?
C32 C31 C36 109.6(7) . . ?
C36 C31 P1 113.0(6) . . ?
C36 C31 H31 107.8 . . ?
C43 C4 Pd2 113.2(6) . . ?
C5 C4 Pd2 77.0(5) . . ?
C5 C4 C43 118.9(9) . . ?
C5 C4 C3 118.1(8) . . ?
C3 C4 Pd2 106.1(6) . . ?
C3 C4 C43 115.8(8) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Pd1 C1 H1 94.5 . . ?
C6 C1 Pd1 76.9(5) . . ?
C6 C1 C2 119.5(8) . . ?
C6 C1 H1 120.2 . . ?
C2 C1 Pd1 98.5(5) . . ?
C2 C1 H1 120.2 . . ?
O2 C3 C2 125.2(8) . . ?
O2 C3 C4 112.7(8) . . ?
C2 C3 C4 121.9(8) . . ?
F7 B2 F8 109.9(8) . . ?
F7 B2 F6 109.9(8) . . ?
F8 B2 F6 107.5(8) . . ?
F5 B2 F7 110.9(9) . . ?
F5 B2 F8 108.7(8) . . ?
F5 B2 F6 109.8(8) . . ?
Cl2 C63 H63A 108.5 . . ?
Cl2 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 Cl2 115.0(9) . . ?
C64 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C59 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C57 C58 C59 112.2(8) . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C52 C53 C54 111.6(8) . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
P2 C55 H55 105.9 . . ?
C60 C55 P2 114.9(6) . . ?
C60 C55 H55 105.9 . . ?
C56 C55 P2 112.8(6) . . ?
C56 C55 C60 110.7(7) . . ?
C56 C55 H55 105.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Pd2 C10 H10 93.5 . . ?
C11 C10 Pd2 99.3(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 Pd2 77.2(5) . . ?
C9 C10 C11 120.9(8) . . ?
C9 C10 H10 119.5 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.4(9) . . ?
C46 C47 H47 119.8 . . ?
Cl3 C62 H62A 109.0 . . ?
Cl3 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C61 C62 Cl3 112.8(10) . . ?
C61 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
Cl4 C61 H61A 109.1 . . ?
Cl4 C61 H61B 109.1 . . ?
C62 C61 Cl4 112.6(8) . . ?
C62 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
O2 C13 C14 108.4(8) . . ?
O2 C13 H13 109.9 . . ?
O2 C13 C15 105.1(8) . . ?
C14 C13 H13 109.9 . . ?
C15 C13 C14 113.5(10) . . ?
C15 C13 H13 109.9 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 C56 110.6(8) . . ?
H57A C57 H57B 108.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 112.0(9) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C39 C40 C41 113.0(9) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C55 C56 C57 109.4(8) . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C26 C25 C7 119.0(8) . . ?
C30 C25 C7 120.9(8) . . ?
C30 C25 C26 120.0(8) . . ?
P1 C37 H37 106.2 . . ?
C38 C37 P1 116.9(7) . . ?
C38 C37 H37 106.2 . . ?
C38 C37 C42 109.4(8) . . ?
C42 C37 P1 111.2(6) . . ?
C42 C37 H37 106.2 . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C40 C41 C42 110.1(9) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C37 C42 H42A 109.3 . . ?
C37 C42 H42B 109.3 . . ?
C41 C42 C37 111.7(9) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.4(9) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
F4 B1 F1 109.5(9) . . ?
F4 B1 F3 109.3(11) . . ?
F1 B1 F3 108.0(10) . . ?
F2 B1 F4 110.2(10) . . ?
F2 B1 F1 111.3(11) . . ?
F2 B1 F3 108.5(10) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C45 C46 C47 118.9(8) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C31 C36 H36A 109.6 . . ?
C31 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 C31 110.1(8) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
Cl1 C64 H64A 108.9 . . ?
Cl1 C64 H64B 108.9 . . ?
C63 C64 Cl1 113.4(10) . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C34 C35 C36 112.2(9) . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
Cl5 C65 H65A 110.5 . . ?
Cl5 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 Cl5 106(3) . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
Cl6 C66 H66A 108.2 . . ?
Cl6 C66 H66B 108.2 . . ?
C65 C66 Cl6 117(2) . . ?
C65 C66 H66A 108.2 . . ?
C65 C66 H66B 108.2 . . ?
H66A C66 H66B 107.3 . . ?
Cl6 C66' H66C 109.3 . . ?
Cl6 C66' H66D 109.3 . . ?
H66C C66' H66D 107.9 . . ?
C65' C66' Cl6 112(3) . . ?
C65' C66' H66C 109.3 . . ?
C65' C66' H66D 109.3 . . ?
Cl5 C65' H65C 108.4 . . ?
Cl5 C65' H65D 108.4 . . ?
C66' C65' Cl5 116(2) . . ?
C66' C65' H65C 108.4 . . ?
C66' C65' H65D 108.4 . . ?
H65C C65' H65D 107.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.71(4)
2 0.29(4)

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

data_spok63_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1812502'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2017-03-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.22 svn.r3403 for OlexSys, GUI svn.r5332)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H70 O4 P2 Pd2, 2(B F4)'
_chemical_formula_sum            'C52 H70 B2 F8 O4 P2 Pd2'
_chemical_formula_weight         1207.44
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   19.9242(6)
_cell_length_b                   15.4346(4)
_cell_length_c                   19.9878(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.142(2)
_cell_angle_gamma                90
_cell_volume                     5904.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.666
_cell_measurement_theta_min      2.474
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0723 before and 0.0420 after correction. The Ratio of minimum to maximum transmission is 0.9211. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22573
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         1.695
_diffrn_ambient_temperature      180
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5864
_reflns_number_total             7260
_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       'APEX2 v2014.11-0 (Bruker, 2014)'
_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         0.827
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.099
_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     318
_refine_ls_number_reflns         7260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+22.7471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          SQUEEZE
_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:
 C1(H1), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C12(H12A,H12B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,
 H3B), C9(H9A,H9B), C8(H8A,H8B), C11(H11A,H11B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C22(H22), C15(H15), C23(H23), C24(H24), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_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 0.44514(2) 0.58245(2) 0.77787(2) 0.01638(7) Uani 1 1 d . . . . .
P1 P 0.34729(4) 0.60684(5) 0.81559(4) 0.01658(17) Uani 1 1 d . . . . .
O2 O 0.35777(11) 0.45566(14) 0.68031(13) 0.0231(5) Uani 1 1 d . . . . .
F4 F 0.51890(14) 0.76789(17) 1.02557(15) 0.0558(7) Uani 1 1 d . . . . .
F3 F 0.50380(15) 0.62309(17) 1.03339(15) 0.0553(7) Uani 1 1 d . . . . .
O1 O 0.37746(13) 0.75487(15) 0.65142(15) 0.0345(6) Uani 1 1 d . . . . .
F2 F 0.42214(13) 0.71422(19) 1.04979(15) 0.0568(7) Uani 1 1 d . . . . .
F1 F 0.52655(14) 0.70561(19) 1.13055(13) 0.0555(7) Uani 1 1 d . . . . .
C26 C 0.27759(15) 0.6170(2) 0.73553(17) 0.0177(6) Uani 1 1 d . . . . .
C25 C 0.20665(17) 0.6239(2) 0.73240(19) 0.0252(7) Uani 1 1 d . . . . .
H25 H 0.1924 0.6200 0.7739 0.030 Uiso 1 1 calc R . . . .
C13 C 0.37297(16) 0.6067(2) 0.67478(17) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.39866(16) 0.5208(2) 0.66914(16) 0.0184(6) Uani 1 1 d . . . . .
C6 C 0.35470(17) 0.5154(2) 0.94136(17) 0.0228(7) Uani 1 1 d . . . . .
H6A H 0.4032 0.4961 0.9462 0.027 Uiso 1 1 calc R . . . .
H6B H 0.3565 0.5724 0.9644 0.027 Uiso 1 1 calc R . . . .
C21 C 0.29738(16) 0.6190(2) 0.67417(17) 0.0177(6) Uani 1 1 d . . . . .
C22 C 0.24735(17) 0.6311(2) 0.61097(17) 0.0220(7) Uani 1 1 d . . . . .
H22 H 0.2611 0.6338 0.5691 0.026 Uiso 1 1 calc R . . . .
C1 C 0.31495(16) 0.5233(2) 0.86415(16) 0.0183(6) Uani 1 1 d . . . . .
H1 H 0.2658 0.5392 0.8620 0.022 Uiso 1 1 calc R . . . .
C18 C 0.40593(17) 0.6770(2) 0.64705(18) 0.0234(7) Uani 1 1 d . . . . .
C5 C 0.31754(19) 0.4498(2) 0.97568(19) 0.0272(8) Uani 1 1 d . . . . .
H5A H 0.3440 0.4431 1.0253 0.033 Uiso 1 1 calc R . . . .
H5B H 0.2704 0.4719 0.9739 0.033 Uiso 1 1 calc R . . . .
C15 C 0.45781(16) 0.5075(2) 0.64421(17) 0.0219(7) Uani 1 1 d . . . . .
H15 H 0.4786 0.4517 0.6469 0.026 Uiso 1 1 calc R . . . .
C23 C 0.17770(17) 0.6394(2) 0.60852(19) 0.0264(7) Uani 1 1 d . . . . .
H23 H 0.1437 0.6472 0.5650 0.032 Uiso 1 1 calc R . . . .
C7 C 0.35173(17) 0.7096(2) 0.86387(18) 0.0224(7) Uani 1 1 d . . . . .
H7 H 0.3905 0.7040 0.9079 0.027 Uiso 1 1 calc R . . . .
C24 C 0.15726(17) 0.6362(2) 0.66917(19) 0.0260(7) Uani 1 1 d . . . . .
H24 H 0.1094 0.6425 0.6674 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3705(2) 0.7844(2) 0.8220(2) 0.0303(8) Uani 1 1 d . . . . .
H12A H 0.4135 0.7698 0.8087 0.036 Uiso 1 1 calc R . . . .
H12B H 0.3323 0.7931 0.7787 0.036 Uiso 1 1 calc R . . . .
C16 C 0.48563(16) 0.5775(2) 0.61539(17) 0.0249(7) Uani 1 1 d . . . . .
H16 H 0.5224 0.5677 0.5946 0.030 Uiso 1 1 calc R . . . .
C17 C 0.45929(17) 0.6618(2) 0.61716(18) 0.0259(7) Uani 1 1 d . . . . .
H17 H 0.4785 0.7085 0.5976 0.031 Uiso 1 1 calc R . . . .
C20 C 0.38789(19) 0.3697(2) 0.6915(2) 0.0330(9) Uani 1 1 d . . . . .
H20A H 0.3946 0.3477 0.6478 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.3564 0.3310 0.7073 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.4331 0.3722 0.7270 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.31183(19) 0.4357(2) 0.82782(18) 0.0256(7) Uani 1 1 d . . . . .
H2A H 0.3598 0.4157 0.8308 0.031 Uiso 1 1 calc R . . . .
H2B H 0.2860 0.4417 0.7780 0.031 Uiso 1 1 calc R . . . .
C4 C 0.3106(2) 0.3617(2) 0.9402(2) 0.0318(8) Uani 1 1 d . . . . .
H4A H 0.2829 0.3227 0.9615 0.038 Uiso 1 1 calc R . . . .
H4B H 0.3576 0.3359 0.9475 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2753(2) 0.3694(2) 0.8623(2) 0.0319(8) Uani 1 1 d . . . . .
H3A H 0.2259 0.3869 0.8550 0.038 Uiso 1 1 calc R . . . .
H3B H 0.2757 0.3122 0.8401 0.038 Uiso 1 1 calc R . . . .
C9 C 0.2951(2) 0.8166(3) 0.9263(2) 0.0396(10) Uani 1 1 d . . . . .
H9A H 0.2510 0.8319 0.9370 0.048 Uiso 1 1 calc R . . . .
H9B H 0.3314 0.8077 0.9710 0.048 Uiso 1 1 calc R . . . .
C8 C 0.28474(19) 0.7320(2) 0.8845(2) 0.0306(8) Uani 1 1 d . . . . .
H8A H 0.2451 0.7384 0.8421 0.037 Uiso 1 1 calc R . . . .
H8B H 0.2736 0.6845 0.9129 0.037 Uiso 1 1 calc R . . . .
C11 C 0.3820(2) 0.8676(3) 0.8645(3) 0.0441(11) Uani 1 1 d . . . . .
H11A H 0.3930 0.9154 0.8362 0.053 Uiso 1 1 calc R . . . .
H11B H 0.4223 0.8602 0.9062 0.053 Uiso 1 1 calc R . . . .
C10 C 0.3168(2) 0.8908(3) 0.8871(3) 0.0462(11) Uani 1 1 d . . . . .
H10A H 0.3266 0.9427 0.9174 0.055 Uiso 1 1 calc R . . . .
H10B H 0.2780 0.9049 0.8455 0.055 Uiso 1 1 calc R . . . .
B1 B 0.4928(2) 0.7035(3) 1.0599(2) 0.0318(9) Uani 1 1 d . . . . .
C19 C 0.4094(3) 0.8278(3) 0.6279(4) 0.079(2) Uani 1 1 d . . . . .
H19A H 0.4012 0.8243 0.5773 0.119 Uiso 1 1 calc GR . . . .
H19B H 0.4598 0.8273 0.6506 0.119 Uiso 1 1 calc GR . . . .
H19C H 0.3891 0.8815 0.6397 0.119 Uiso 1 1 calc GR . . . .


_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 2.7155(4) 2_656 ?
Pd1 P1 2.3084(8) . ?
Pd1 C13 2.192(3) . ?
Pd1 C14 2.317(3) . ?
Pd1 C15 2.414(3) 2_656 ?
Pd1 C16 2.196(3) 2_656 ?
P1 C26 1.811(3) . ?
P1 C1 1.836(3) . ?
P1 C7 1.845(3) . ?
O2 C14 1.351(4) . ?
O2 C20 1.447(4) . ?
F4 B1 1.388(5) . ?
F3 B1 1.391(5) . ?
O1 C18 1.342(4) . ?
O1 C19 1.435(5) . ?
F2 B1 1.376(5) . ?
F1 B1 1.385(5) . ?
C26 C25 1.401(4) . ?
C26 C21 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(5) . ?
C13 C14 1.437(4) . ?
C13 C21 1.515(4) . ?
C13 C18 1.457(4) . ?
C14 C15 1.416(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C1 1.531(4) . ?
C6 C5 1.525(4) . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.527(5) . ?
C18 C17 1.377(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.521(5) . ?
C15 Pd1 2.414(3) 2_656 ?
C15 H15 0.9500 . ?
C15 C16 1.408(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C7 H7 1.0000 . ?
C7 C12 1.533(5) . ?
C7 C8 1.542(5) . ?
C24 H24 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.521(5) . ?
C16 Pd1 2.196(3) 2_656 ?
C16 H16 0.9500 . ?
C16 C17 1.407(5) . ?
C17 H17 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.524(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.531(5) . ?
C9 C10 1.517(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.532(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Pd1 169.53(2) . 2_656 ?
P1 Pd1 C14 102.69(8) . . ?
P1 Pd1 C15 117.72(8) . 2_656 ?
C13 Pd1 Pd1 90.40(8) . 2_656 ?
C13 Pd1 P1 83.47(8) . . ?
C13 Pd1 C14 37.03(11) . . ?
C13 Pd1 C15 152.43(11) . 2_656 ?
C13 Pd1 C16 171.78(13) . 2_656 ?
C14 Pd1 Pd1 76.86(8) . 2_656 ?
C14 Pd1 C15 116.59(11) . 2_656 ?
C15 Pd1 Pd1 70.91(8) 2_656 2_656 ?
C16 Pd1 Pd1 92.22(8) 2_656 2_656 ?
C16 Pd1 P1 92.74(8) 2_656 . ?
C16 Pd1 C14 151.16(12) 2_656 . ?
C16 Pd1 C15 35.16(12) 2_656 2_656 ?
C26 P1 Pd1 103.61(10) . . ?
C26 P1 C1 103.46(14) . . ?
C26 P1 C7 107.51(15) . . ?
C1 P1 Pd1 120.71(11) . . ?
C1 P1 C7 107.47(15) . . ?
C7 P1 Pd1 112.88(11) . . ?
C14 O2 C20 117.7(3) . . ?
C18 O1 C19 116.5(3) . . ?
C25 C26 P1 124.2(3) . . ?
C21 C26 P1 116.5(2) . . ?
C21 C26 C25 119.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C14 C13 Pd1 76.21(18) . . ?
C14 C13 C21 119.4(3) . . ?
C14 C13 C18 116.8(3) . . ?
C21 C13 Pd1 114.8(2) . . ?
C18 C13 Pd1 103.7(2) . . ?
C18 C13 C21 117.1(3) . . ?
O2 C14 Pd1 104.6(2) . . ?
O2 C14 C13 115.4(3) . . ?
O2 C14 C15 123.4(3) . . ?
C13 C14 Pd1 66.76(17) . . ?
C15 C14 Pd1 103.6(2) . . ?
C15 C14 C13 120.7(3) . . ?
H6A C6 H6B 108.3 . . ?
C1 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C5 C6 C1 109.0(3) . . ?
C26 C21 C13 121.0(3) . . ?
C22 C21 C26 119.9(3) . . ?
C22 C21 C13 119.0(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
P1 C1 H1 106.8 . . ?
C6 C1 P1 115.4(2) . . ?
C6 C1 H1 106.8 . . ?
C2 C1 P1 110.1(2) . . ?
C2 C1 C6 110.5(3) . . ?
C2 C1 H1 106.8 . . ?
O1 C18 C13 113.5(3) . . ?
O1 C18 C17 124.9(3) . . ?
C17 C18 C13 121.5(3) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 C6 112.0(3) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
Pd1 C15 H15 98.0 2_656 . ?
C14 C15 Pd1 107.4(2) . 2_656 ?
C14 C15 H15 120.2 . . ?
C16 C15 Pd1 63.93(18) . 2_656 ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
P1 C7 H7 107.4 . . ?
C12 C7 P1 110.2(2) . . ?
C12 C7 H7 107.4 . . ?
C12 C7 C8 109.7(3) . . ?
C8 C7 P1 114.5(2) . . ?
C8 C7 H7 107.4 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 C7 110.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
Pd1 C16 H16 94.5 2_656 . ?
C15 C16 Pd1 80.9(2) . 2_656 ?
C15 C16 H16 119.8 . . ?
C17 C16 Pd1 94.6(2) . 2_656 ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.8(3) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C5 C4 C3 111.3(3) . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 C2 111.7(3) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C10 C9 C8 112.2(4) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 C7 110.0(3) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 C10 110.7(3) . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C9 C10 C11 111.3(3) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
F4 B1 F3 109.3(3) . . ?
F2 B1 F4 110.5(4) . . ?
F2 B1 F3 108.3(3) . . ?
F2 B1 F1 109.5(3) . . ?
F1 B1 F4 110.2(3) . . ?
F1 B1 F3 109.0(4) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_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_spok79_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1812501'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2017-11-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H72 N2 P2 Pd2, 2(B F4)'
_chemical_formula_sum            'C52 H72 B2 F8 N2 P2 Pd2'
_chemical_formula_weight         1173.47
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2989(4)
_cell_length_b                   42.0772(15)
_cell_length_c                   14.9666(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.141(3)
_cell_angle_gamma                90
_cell_volume                     5822.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5039
_cell_measurement_temperature    100
_cell_measurement_theta_max      59.005
_cell_measurement_theta_min      3.150
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    5.997
_exptl_absorpt_correction_T_max  0.5152
_exptl_absorpt_correction_T_min  0.3329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0960 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.6462. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        59.034
_diffrn_reflns_theta_max         59.033
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Platinum135 CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Platinum135'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5793
_reflns_number_total             8381
_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, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.877
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.026
_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)+(0.0426P)²+5.6151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          SQUEEZE
_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:
 C17(H17), C23(H23), C47(H47), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C22(H22A,H22B), C52(H52A,H52B), C18(H18A,H18B), C24(H24A,
 H24B), C21(H21A,H21B), C48(H48A,H48B), C46(H46A,H46B), C19(H19A,H19B),
 C51(H51A,H51B), C50(H50A,H50B), C42(H42A,H42B), C20(H20A,H20B), C45(H45A,H45B),
  C26(H26A,H26B), C25(H25A,H25B), C27(H27A,H27B), C49(H49A,H49B), C43(H43A,
 H43B), C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C5(H5), C11(H11), C38(H38), C36(H36), C12(H12), C4(H4), C3(H3),
 C31(H31), C32(H32), C39(H39), C37(H37), C13(H13), C30(H30), C2(H2), C14(H14)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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
Pd2 Pd 0.46989(6) 0.60002(2) 0.27658(4) 0.02309(16) Uani 1 1 d . . . . .
Pd1 Pd 0.33612(6) 0.65161(2) 0.33652(4) 0.02306(16) Uani 1 1 d . . . . .
P2 P 0.5775(2) 0.55106(5) 0.26327(13) 0.0245(4) Uani 1 1 d . . . . .
P1 P 0.2891(2) 0.69881(5) 0.40741(13) 0.0232(4) Uani 1 1 d . . . . .
F5 F 0.8529(5) 0.66845(12) 0.1375(4) 0.0519(14) Uani 1 1 d . . . . .
F8 F 0.6795(6) 0.68938(14) 0.0359(5) 0.0704(19) Uani 1 1 d . . . . .
F7 F 0.9018(6) 0.67675(14) -0.0047(4) 0.0618(16) Uani 1 1 d . . . . .
N1 N 0.3347(7) 0.67878(16) 0.1022(4) 0.0300(16) Uani 1 1 d . . . . .
F6 F 0.8710(7) 0.71970(15) 0.0885(5) 0.0744(19) Uani 1 1 d . . . . .
N2 N 0.1278(7) 0.58669(16) 0.1346(4) 0.0286(16) Uani 1 1 d . . . . .
C34 C 0.4415(7) 0.71586(18) 0.2685(5) 0.0211(17) Uani 1 1 d . . . . .
C10 C 0.4633(8) 0.68052(18) 0.2545(5) 0.0250(18) Uani 1 1 d . . . . .
C6 C 0.2692(7) 0.57424(18) 0.2795(5) 0.0232(17) Uani 1 1 d . . . . .
C33 C 0.5061(7) 0.7370(2) 0.2106(5) 0.0286(19) Uani 1 1 d . . . . .
H33 H 0.552264 0.728989 0.161657 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3002(8) 0.58329(19) 0.3719(5) 0.0290(19) Uani 1 1 d . . . . .
H5 H 0.368444 0.571142 0.409374 0.035 Uiso 1 1 calc R . . . .
C28 C 0.5365(8) 0.7004(2) 0.5362(5) 0.034(2) Uani 1 1 d . . . . .
H28A H 0.562437 0.678229 0.522957 0.041 Uiso 1 1 calc R . . . .
H28B H 0.580648 0.714561 0.493898 0.041 Uiso 1 1 calc R . . . .
C40 C 0.4220(8) 0.52448(19) 0.2558(5) 0.0268(18) Uani 1 1 d . . . . .
C11 C 0.5703(7) 0.66568(18) 0.3170(5) 0.0251(17) Uani 1 1 d . . . . .
H11 H 0.586799 0.673983 0.376204 0.030 Uiso 1 1 calc R . . . .
C38 C 0.3047(9) 0.47321(19) 0.2413(5) 0.031(2) Uani 1 1 d . . . . .
H38 H 0.310568 0.450739 0.236808 0.038 Uiso 1 1 calc R . . . .
C7 C 0.0176(8) 0.6060(2) 0.0824(6) 0.036(2) Uani 1 1 d . . . . .
H7A H -0.068485 0.607470 0.114640 0.054 Uiso 1 1 calc GR . . . .
H7B H -0.008348 0.596083 0.023618 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.055981 0.627358 0.073972 0.054 Uiso 1 1 calc GR . . . .
C1 C 0.1628(8) 0.59402(19) 0.2228(6) 0.0282(19) Uani 1 1 d . . . . .
F3 F 0.9867(9) 0.62193(19) 0.5405(6) 0.105(3) Uani 1 1 d . . . . .
C36 C 0.1623(8) 0.52030(19) 0.2520(5) 0.0280(19) Uani 1 1 d . . . . .
H36 H 0.070269 0.529947 0.253510 0.034 Uiso 1 1 calc R . . . .
C12 C 0.6515(8) 0.63937(19) 0.2941(6) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.720073 0.629851 0.337629 0.041 Uiso 1 1 calc R . . . .
C4 C 0.2344(8) 0.60916(18) 0.4089(5) 0.0291(19) Uani 1 1 d . . . . .
H4 H 0.260208 0.614819 0.469925 0.035 Uiso 1 1 calc R . . . .
C3 C 0.1308(8) 0.62669(19) 0.3561(6) 0.0289(19) Uani 1 1 d . . . . .
H3 H 0.080509 0.643433 0.381947 0.035 Uiso 1 1 calc R . . . .
C22 C 0.0733(8) 0.74001(19) 0.4694(6) 0.0294(19) Uani 1 1 d . . . . .
H22A H 0.117661 0.758987 0.444445 0.035 Uiso 1 1 calc R . . . .
H22B H 0.120309 0.736556 0.531169 0.035 Uiso 1 1 calc R . . . .
C17 C 0.0983(8) 0.71092(19) 0.4112(5) 0.0263(18) Uani 1 1 d . . . . .
H17 H 0.050526 0.692711 0.439180 0.032 Uiso 1 1 calc R . . . .
C31 C 0.4419(8) 0.78097(18) 0.2993(5) 0.0278(18) Uani 1 1 d . . . . .
H31 H 0.442191 0.803199 0.310475 0.033 Uiso 1 1 calc R . . . .
C52 C 0.8334(8) 0.55869(19) 0.3773(5) 0.0293(18) Uani 1 1 d . . . . .
H52A H 0.881602 0.560671 0.321711 0.035 Uiso 1 1 calc R . . . .
H52B H 0.801998 0.580153 0.394189 0.035 Uiso 1 1 calc R . . . .
C32 C 0.5016(7) 0.76925(19) 0.2258(6) 0.0286(19) Uani 1 1 d . . . . .
H32 H 0.539951 0.783507 0.185200 0.034 Uiso 1 1 calc R . . . .
C9 C 0.4365(8) 0.66624(19) 0.1656(5) 0.0293(19) Uani 1 1 d . . . . .
C35 C 0.2884(8) 0.53903(18) 0.2606(5) 0.0239(17) Uani 1 1 d . . . . .
C18 C 0.0185(8) 0.7146(2) 0.3160(5) 0.0293(19) Uani 1 1 d . . . . .
H18A H 0.062121 0.732257 0.284539 0.035 Uiso 1 1 calc R . . . .
H18B H 0.029465 0.694857 0.281368 0.035 Uiso 1 1 calc R . . . .
C24 C 0.3055(8) 0.6817(2) 0.5892(5) 0.0317(19) Uani 1 1 d . . . . .
H24A H 0.198863 0.683877 0.580969 0.038 Uiso 1 1 calc R . . . .
H24B H 0.329889 0.659418 0.575865 0.038 Uiso 1 1 calc R . . . .
C39 C 0.4305(9) 0.4916(2) 0.2478(5) 0.033(2) Uani 1 1 d . . . . .
H39 H 0.521960 0.481675 0.246730 0.040 Uiso 1 1 calc R . . . .
C8 C 0.2219(8) 0.5694(2) 0.0808(5) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.163313 0.557948 0.032785 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.279958 0.554174 0.118823 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.286057 0.584345 0.054233 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.3731(8) 0.70419(18) 0.5237(5) 0.0265(18) Uani 1 1 d . . . . .
H23 H 0.351321 0.726411 0.541761 0.032 Uiso 1 1 calc R . . . .
C37 C 0.1731(8) 0.4878(2) 0.2413(5) 0.0305(19) Uani 1 1 d . . . . .
H37 H 0.087546 0.475272 0.233950 0.037 Uiso 1 1 calc R . . . .
C15 C 0.2135(8) 0.6980(2) 0.1227(5) 0.034(2) Uani 1 1 d . . . . .
H15A H 0.195655 0.694395 0.185314 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.127285 0.692036 0.082761 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.235444 0.720462 0.114077 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.3776(8) 0.72780(19) 0.3407(5) 0.0262(18) Uani 1 1 d . . . . .
C13 C 0.6305(9) 0.62720(19) 0.2059(6) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.689829 0.610499 0.187915 0.041 Uiso 1 1 calc R . . . .
C47 C 0.7020(8) 0.53716(19) 0.3599(5) 0.0264(18) Uani 1 1 d . . . . .
H47 H 0.736958 0.515501 0.345144 0.032 Uiso 1 1 calc R . . . .
C21 C -0.0894(8) 0.7457(2) 0.4722(6) 0.033(2) Uani 1 1 d . . . . .
H21A H -0.131639 0.727555 0.502313 0.040 Uiso 1 1 calc R . . . .
H21B H -0.103458 0.765084 0.507921 0.040 Uiso 1 1 calc R . . . .
C48 C 0.6250(8) 0.5344(2) 0.4462(5) 0.037(2) Uani 1 1 d . . . . .
H48A H 0.539564 0.520349 0.435329 0.044 Uiso 1 1 calc R . . . .
H48B H 0.591936 0.555615 0.464033 0.044 Uiso 1 1 calc R . . . .
C41 C 0.6819(8) 0.5440(2) 0.1656(5) 0.0286(18) Uani 1 1 d . . . . .
H41 H 0.761024 0.560174 0.170021 0.034 Uiso 1 1 calc R . . . .
C46 C 0.7568(9) 0.5112(2) 0.1628(6) 0.036(2) Uani 1 1 d . . . . .
H46A H 0.818120 0.507436 0.220108 0.043 Uiso 1 1 calc R . . . .
H46B H 0.682796 0.494185 0.155370 0.043 Uiso 1 1 calc R . . . .
C19 C -0.1422(8) 0.7213(2) 0.3203(5) 0.034(2) Uani 1 1 d . . . . .
H19A H -0.189154 0.725347 0.258842 0.041 Uiso 1 1 calc R . . . .
H19B H -0.188292 0.702323 0.344017 0.041 Uiso 1 1 calc R . . . .
C51 C 0.9395(8) 0.5454(2) 0.4522(5) 0.0318(19) Uani 1 1 d . . . . .
H51A H 0.975855 0.524587 0.433328 0.038 Uiso 1 1 calc R . . . .
H51B H 1.023150 0.559956 0.463078 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3811(8) 0.76033(18) 0.3572(5) 0.0276(18) Uani 1 1 d . . . . .
H30 H 0.341577 0.768500 0.408487 0.033 Uiso 1 1 calc R . . . .
C50 C 0.8698(9) 0.5412(2) 0.5385(5) 0.038(2) Uani 1 1 d . . . . .
H50A H 0.843383 0.562280 0.561385 0.045 Uiso 1 1 calc R . . . .
H50B H 0.939441 0.531126 0.584596 0.045 Uiso 1 1 calc R . . . .
C16 C 0.3254(10) 0.6672(2) 0.0090(5) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.419828 0.669497 -0.013771 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.253058 0.679599 -0.028510 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.297252 0.644731 0.007267 0.061 Uiso 1 1 calc GR . . . .
F2 F 0.8454(9) 0.6583(2) 0.4892(7) 0.130(4) Uani 1 1 d . . . . .
C2 C 0.1002(8) 0.61926(18) 0.2620(5) 0.0289(19) Uani 1 1 d . . . . .
H2 H 0.034186 0.632329 0.225758 0.035 Uiso 1 1 calc R . . . .
C42 C 0.5904(9) 0.5502(2) 0.0770(5) 0.037(2) Uani 1 1 d . . . . .
H42A H 0.546378 0.571587 0.078272 0.044 Uiso 1 1 calc R . . . .
H42B H 0.511207 0.534379 0.068660 0.044 Uiso 1 1 calc R . . . .
C20 C -0.1670(8) 0.7497(2) 0.3794(6) 0.036(2) Uani 1 1 d . . . . .
H20A H -0.132053 0.769166 0.351676 0.044 Uiso 1 1 calc R . . . .
H20B H -0.271900 0.752126 0.383547 0.044 Uiso 1 1 calc R . . . .
C45 C 0.8493(9) 0.5102(2) 0.0852(5) 0.039(2) Uani 1 1 d . . . . .
H45A H 0.925561 0.526608 0.094264 0.046 Uiso 1 1 calc R . . . .
H45B H 0.897138 0.489173 0.083958 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5276(10) 0.6874(2) 0.6986(6) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.563372 0.694026 0.760552 0.054 Uiso 1 1 calc R . . . .
H26B H 0.557622 0.665157 0.690460 0.054 Uiso 1 1 calc R . . . .
C25 C 0.3616(9) 0.6896(2) 0.6859(6) 0.037(2) Uani 1 1 d . . . . .
H25A H 0.320318 0.674486 0.727054 0.045 Uiso 1 1 calc R . . . .
H25B H 0.330791 0.711289 0.700724 0.045 Uiso 1 1 calc R . . . .
C27 C 0.5945(9) 0.7087(2) 0.6316(6) 0.045(2) Uani 1 1 d . . . . .
H27A H 0.572565 0.731175 0.643677 0.054 Uiso 1 1 calc R . . . .
H27B H 0.700887 0.706014 0.639049 0.054 Uiso 1 1 calc R . . . .
C14 C 0.5201(9) 0.64017(19) 0.1448(6) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.501686 0.630793 0.087003 0.040 Uiso 1 1 calc R . . . .
C49 C 0.7337(9) 0.5204(2) 0.5216(6) 0.043(2) Uani 1 1 d . . . . .
H49A H 0.686647 0.518802 0.577708 0.052 Uiso 1 1 calc R . . . .
H49B H 0.761905 0.498766 0.504498 0.052 Uiso 1 1 calc R . . . .
F1 F 0.7685(10) 0.6252(2) 0.5863(8) 0.146(4) Uani 1 1 d . . . . .
F4 F 0.9325(12) 0.6608(3) 0.6260(8) 0.169(5) Uani 1 1 d . . . . .
B1 B 0.8863(11) 0.6432(3) 0.5536(8) 0.043(3) Uani 1 1 d . . . . .
C43 C 0.6827(10) 0.5481(3) -0.0016(5) 0.048(3) Uani 1 1 d . . . . .
H43A H 0.755929 0.565234 0.003890 0.057 Uiso 1 1 calc R . . . .
H43B H 0.620292 0.551210 -0.058756 0.057 Uiso 1 1 calc R . . . .
C44 C 0.7591(10) 0.5158(3) -0.0036(6) 0.051(3) Uani 1 1 d . . . . .
H44A H 0.686432 0.498695 -0.014777 0.061 Uiso 1 1 calc R . . . .
H44B H 0.822034 0.515530 -0.052973 0.061 Uiso 1 1 calc R . . . .
B2 B 0.8205(13) 0.6877(3) 0.0662(9) 0.055(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
Pd2 Pd1 2.7022(8) . ?
Pd2 P2 2.309(2) . ?
Pd2 C6 2.163(7) . ?
Pd2 C5 2.345(7) . ?
Pd2 C12 2.360(8) . ?
Pd2 C13 2.235(8) . ?
Pd1 P1 2.315(2) . ?
Pd1 C10 2.168(8) . ?
Pd1 C11 2.305(7) . ?
Pd1 C4 2.340(8) . ?
Pd1 C3 2.225(7) . ?
P2 C40 1.822(8) . ?
P2 C47 1.848(7) . ?
P2 C41 1.863(8) . ?
P1 C17 1.853(7) . ?
P1 C23 1.843(8) . ?
P1 C29 1.826(8) . ?
F5 B2 1.347(13) . ?
F8 B2 1.343(13) . ?
F7 B2 1.443(15) . ?
N1 C9 1.373(10) . ?
N1 C15 1.446(10) . ?
N1 C16 1.471(10) . ?
F6 B2 1.454(14) . ?
N2 C7 1.466(9) . ?
N2 C1 1.361(10) . ?
N2 C8 1.448(10) . ?
C34 C10 1.518(10) . ?
C34 C33 1.420(11) . ?
C34 C29 1.383(11) . ?
C10 C11 1.434(11) . ?
C10 C9 1.456(11) . ?
C6 C5 1.433(11) . ?
C6 C1 1.488(11) . ?
C6 C35 1.523(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.393(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C23 1.519(10) . ?
C28 C27 1.510(11) . ?
C40 C35 1.394(11) . ?
C40 C39 1.390(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(12) . ?
C38 C37 1.368(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 C2 1.373(11) . ?
F3 B1 1.323(13) . ?
C36 H36 0.9500 . ?
C36 C35 1.407(11) . ?
C36 C37 1.383(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.441(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C17 1.534(11) . ?
C22 C21 1.538(10) . ?
C17 H17 1.0000 . ?
C17 C18 1.542(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(11) . ?
C31 C30 1.389(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C47 1.521(11) . ?
C52 C51 1.519(10) . ?
C32 H32 0.9500 . ?
C9 C14 1.399(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.544(11) . ?
C24 C25 1.522(11) . ?
C39 H39 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C23 H23 1.0000 . ?
C37 H37 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 C30 1.391(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(12) . ?
C47 H47 1.0000 . ?
C47 C48 1.546(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.505(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.549(11) . ?
C41 H41 1.0000 . ?
C41 C46 1.548(11) . ?
C41 C42 1.520(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.518(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.516(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.517(11) . ?
C30 H30 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.537(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F2 B1 1.182(14) . ?
C2 H2 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.532(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.513(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.538(11) . ?
C26 C27 1.525(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C14 H14 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
F1 B1 1.460(14) . ?
F4 B1 1.343(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.534(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd2 Pd1 164.74(6) . . ?
P2 Pd2 C5 96.3(2) . . ?
P2 Pd2 C12 108.9(2) . . ?
C6 Pd2 Pd1 88.1(2) . . ?
C6 Pd2 P2 86.4(2) . . ?
C6 Pd2 C5 36.8(3) . . ?
C6 Pd2 C12 163.4(3) . . ?
C6 Pd2 C13 152.6(3) . . ?
C5 Pd2 Pd1 71.1(2) . . ?
C5 Pd2 C12 131.5(3) . . ?
C12 Pd2 Pd1 75.5(2) . . ?
C13 Pd2 Pd1 95.8(2) . . ?
C13 Pd2 P2 95.6(2) . . ?
C13 Pd2 C5 165.6(3) . . ?
C13 Pd2 C12 35.6(3) . . ?
P1 Pd1 Pd2 163.20(5) . . ?
P1 Pd1 C4 109.7(2) . . ?
C10 Pd1 Pd2 88.0(2) . . ?
C10 Pd1 P1 85.4(2) . . ?
C10 Pd1 C11 37.2(3) . . ?
C10 Pd1 C4 164.3(3) . . ?
C10 Pd1 C3 150.1(3) . . ?
C11 Pd1 Pd2 71.91(19) . . ?
C11 Pd1 P1 93.7(2) . . ?
C11 Pd1 C4 133.5(3) . . ?
C4 Pd1 Pd2 76.3(2) . . ?
C3 Pd1 Pd2 95.6(2) . . ?
C3 Pd1 P1 97.9(2) . . ?
C3 Pd1 C11 166.7(3) . . ?
C3 Pd1 C4 35.3(3) . . ?
C40 P2 Pd2 101.8(3) . . ?
C40 P2 C47 106.3(4) . . ?
C40 P2 C41 109.3(4) . . ?
C47 P2 Pd2 117.1(3) . . ?
C47 P2 C41 103.2(3) . . ?
C41 P2 Pd2 118.5(3) . . ?
C17 P1 Pd1 118.6(3) . . ?
C23 P1 Pd1 117.1(3) . . ?
C23 P1 C17 104.3(4) . . ?
C29 P1 Pd1 101.8(3) . . ?
C29 P1 C17 108.8(4) . . ?
C29 P1 C23 105.3(3) . . ?
C9 N1 C15 124.3(7) . . ?
C9 N1 C16 119.6(7) . . ?
C15 N1 C16 114.8(6) . . ?
C1 N2 C7 118.2(7) . . ?
C1 N2 C8 123.9(6) . . ?
C8 N2 C7 114.3(6) . . ?
C33 C34 C10 117.3(7) . . ?
C29 C34 C10 122.6(7) . . ?
C29 C34 C33 119.6(7) . . ?
C34 C10 Pd1 112.5(5) . . ?
C11 C10 Pd1 76.6(4) . . ?
C11 C10 C34 115.5(6) . . ?
C11 C10 C9 117.1(7) . . ?
C9 C10 Pd1 103.6(5) . . ?
C9 C10 C34 121.2(7) . . ?
C5 C6 Pd2 78.5(4) . . ?
C5 C6 C1 117.1(7) . . ?
C5 C6 C35 115.0(7) . . ?
C1 C6 Pd2 103.3(5) . . ?
C1 C6 C35 121.5(6) . . ?
C35 C6 Pd2 111.4(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.7(8) . . ?
C32 C33 H33 120.2 . . ?
Pd2 C5 H5 94.0 . . ?
C6 C5 Pd2 64.7(4) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 Pd2 111.1(5) . . ?
C4 C5 C6 122.6(7) . . ?
C4 C5 H5 118.7 . . ?
H28A C28 H28B 108.1 . . ?
C23 C28 H28A 109.6 . . ?
C23 C28 H28B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C23 110.2(7) . . ?
C35 C40 P2 115.7(6) . . ?
C39 C40 P2 124.3(6) . . ?
C39 C40 C35 120.0(8) . . ?
Pd1 C11 H11 92.1 . . ?
C10 C11 Pd1 66.2(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 Pd1 111.6(5) . . ?
C12 C11 C10 122.6(8) . . ?
C12 C11 H11 118.7 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(8) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C1 C6 120.2(7) . . ?
N2 C1 C2 121.5(7) . . ?
C2 C1 C6 118.4(7) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.7(7) . . ?
Pd2 C12 H12 101.5 . . ?
C11 C12 Pd2 100.5(5) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(8) . . ?
C13 C12 Pd2 67.4(5) . . ?
C13 C12 H12 120.3 . . ?
Pd1 C4 H4 100.4 . . ?
C5 C4 Pd1 101.3(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 Pd1 67.8(4) . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
Pd1 C3 H3 99.8 . . ?
C4 C3 Pd1 76.8(4) . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.5(7) . . ?
C2 C3 Pd1 93.2(5) . . ?
C2 C3 H3 120.3 . . ?
H22A C22 H22B 108.1 . . ?
C17 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C17 C22 C21 110.5(6) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
P1 C17 H17 105.8 . . ?
C22 C17 P1 116.1(5) . . ?
C22 C17 H17 105.8 . . ?
C22 C17 C18 110.9(6) . . ?
C18 C17 P1 111.6(5) . . ?
C18 C17 H17 105.8 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(7) . . ?
C30 C31 H31 120.0 . . ?
H52A C52 H52B 108.1 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 C47 110.7(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.5(8) . . ?
C31 C32 H32 119.8 . . ?
N1 C9 C10 120.7(7) . . ?
N1 C9 C14 120.4(8) . . ?
C14 C9 C10 118.8(7) . . ?
C40 C35 C6 124.1(7) . . ?
C40 C35 C36 119.2(7) . . ?
C36 C35 C6 116.7(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C17 110.8(6) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C25 C24 C23 110.4(7) . . ?
C40 C39 C38 120.2(8) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C23 H23 107.0 . . ?
C28 C23 P1 114.9(6) . . ?
C28 C23 C24 109.1(6) . . ?
C28 C23 H23 107.0 . . ?
C24 C23 P1 111.3(5) . . ?
C24 C23 H23 107.0 . . ?
C38 C37 C36 121.2(8) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C29 P1 116.2(6) . . ?
C34 C29 C30 119.5(8) . . ?
C30 C29 P1 124.3(6) . . ?
Pd2 C13 H13 101.2 . . ?
C12 C13 Pd2 77.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 Pd2 91.6(5) . . ?
C14 C13 C12 119.0(8) . . ?
C14 C13 H13 120.5 . . ?
P2 C47 H47 107.9 . . ?
C52 C47 P2 111.7(5) . . ?
C52 C47 H47 107.9 . . ?
C52 C47 C48 109.7(7) . . ?
C48 C47 P2 111.7(5) . . ?
C48 C47 H47 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C20 C21 C22 111.6(7) . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C47 C48 H48A 110.1 . . ?
C47 C48 H48B 110.1 . . ?
C47 C48 C49 108.2(7) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
P2 C41 H41 106.3 . . ?
C46 C41 P2 115.9(6) . . ?
C46 C41 H41 106.3 . . ?
C42 C41 P2 111.5(5) . . ?
C42 C41 H41 106.3 . . ?
C42 C41 C46 110.0(7) . . ?
C41 C46 H46A 109.7 . . ?
C41 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C45 C46 C41 109.8(7) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.3(7) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C50 C51 C52 111.6(7) . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C31 C30 C29 120.5(8) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C51 C50 C49 110.2(7) . . ?
H50A C50 H50B 108.1 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C2 C3 122.5(7) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 C43 110.6(7) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C21 C20 C19 111.4(7) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C44 C45 C46 111.2(7) . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C27 C26 C25 111.1(7) . . ?
C24 C25 C26 110.1(7) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C28 C27 C26 111.0(8) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C9 C14 C13 122.9(8) . . ?
C9 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C48 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C50 C49 C48 111.5(7) . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
F3 B1 F1 105.3(10) . . ?
F3 B1 F4 108.8(10) . . ?
F2 B1 F3 114.4(11) . . ?
F2 B1 F1 111.4(10) . . ?
F2 B1 F4 114.2(13) . . ?
F4 B1 F1 101.7(11) . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C42 C43 C44 111.5(8) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C45 C44 C43 109.6(8) . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
F5 B2 F7 107.6(9) . . ?
F5 B2 F6 109.6(10) . . ?
F8 B2 F5 115.3(10) . . ?
F8 B2 F7 109.8(10) . . ?
F8 B2 F6 107.9(9) . . ?
F7 B2 F6 106.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
