#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:05:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012106.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012106
loop_
_publ_author_name
'Mandal, Swadhin K.'
'Nagana Gowda, G. A.'
'Krishnamurthy, Setharampattu S.'
'Nethaji, Munirathinam'
_publ_section_title
;
 Palladium(ii) allyl complexes of chiral diphosphazane ligands:
 ambident coordination behaviour and stereodynamic studies in
 solutionOrganometallic chemistry of diphosphazanes. Part
 17.11g.Electronic supplementary information (ESI) available: NMR and
 crystallographic data, stereodynamic behaviour schemes. See
 http://www.rsc.org/suppdata/dt/b2/b207447h/
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              1016
_journal_paper_doi               10.1039/b207447h
_journal_year                    2003
_chemical_formula_moiety
;
[Pd(eta-3-Ph2-C3H3){eta-2-Ph2PN(CHMe2)PPh(N2C3HMe2-3,5)}](PF6) 
;
_chemical_formula_sum            'C41 H42 F6 N3 P3 Pd'
_chemical_formula_weight         890.09
_chemical_melting_point          '200-202 0C dec.'
_chemical_name_systematic
;
[eta-2-{N,N-(diphenylphosphino)
(phenyl, 3,5-dimethylpyrazolylphosphino)  
isopropylamine}-kappa-P,N]
palladium(II)hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.826(3)
_cell_length_b                   18.176(4)
_cell_length_c                   41.424(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.2
_cell_volume                     8150(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-32 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\alpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            15726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         14315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.220
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0499P)²+53.6081P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                9998
_reflns_number_total             14315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207447h.txt
_cod_data_source_block           complex_8a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7012106
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.41491(5) 0.27635(3) -0.195070(13) 0.04055(16) Uani 1 1 d . . .
Pd2 Pd 0.43532(5) 0.19211(3) 0.035620(13) 0.04188(16) Uani 1 1 d . . .
P1 P 0.44574(16) 0.31115(10) -0.24844(4) 0.0375(4) Uani 1 1 d . . .
P2 P 0.56202(19) 0.16235(11) -0.24763(5) 0.0466(5) Uani 1 1 d . . .
P3 P 0.46062(18) 0.30213(11) 0.00880(4) 0.0428(4) Uani 1 1 d . . .
P4 P 0.18685(19) 0.29072(12) 0.01050(5) 0.0512(5) Uani 1 1 d . . .
P5 P 0.8901(3) 0.1502(2) 0.10539(7) 0.0890(9) Uani 1 1 d . . .
P6 P 0.0013(3) 0.55830(18) 0.14294(9) 0.0876(9) Uani 1 1 d . . .
F1 F 0.8199(13) 0.0963(7) 0.0846(3) 0.217(6) Uani 1 1 d . . .
F2 F 0.9228(11) 0.1977(6) 0.0754(2) 0.184(5) Uani 1 1 d . . .
F3 F 0.942(3) 0.2014(12) 0.1268(3) 0.428(18) Uani 1 1 d . . .
F4 F 0.8450(13) 0.1068(5) 0.13451(18) 0.200(5) Uani 1 1 d . . .
F5 F 0.9940(13) 0.1075(15) 0.1007(5) 0.405(15) Uani 1 1 d . . .
F6 F 0.7816(19) 0.1941(10) 0.1060(5) 0.368(15) Uani 1 1 d . . .
F7 F 0.0997(12) 0.5187(7) 0.1234(3) 0.217(5) Uani 1 1 d . . .
F8 F -0.0902(14) 0.5651(7) 0.1168(3) 0.263(8) Uani 1 1 d . . .
F9 F -0.0864(9) 0.6004(6) 0.1665(3) 0.179(4) Uani 1 1 d . . .
F10 F 0.0873(9) 0.5529(7) 0.1740(2) 0.202(5) Uani 1 1 d . . .
F11 F -0.0572(11) 0.4847(5) 0.1527(3) 0.200(5) Uani 1 1 d . . .
F12 F 0.0579(11) 0.6321(5) 0.1340(2) 0.200(5) Uani 1 1 d . . .
N1 N 0.5313(5) 0.2435(3) -0.26596(14) 0.0404(14) Uani 1 1 d . . .
N2 N 0.4190(6) 0.1340(3) -0.23410(14) 0.0467(15) Uani 1 1 d . . .
N3 N 0.3427(6) 0.1786(3) -0.21586(14) 0.0466(15) Uani 1 1 d . . .
N4 N 0.3188(5) 0.3312(3) -0.00308(15) 0.0463(15) Uani 1 1 d . . .
N5 N 0.2134(6) 0.2879(4) 0.05205(16) 0.0530(17) Uani 1 1 d . . .
N6 N 0.3159(6) 0.2546(3) 0.06544(15) 0.0465(15) Uani 1 1 d . . .
C1 C 0.3919(7) 0.2494(5) -0.14311(17) 0.0495(19) Uani 1 1 d . . .
H1 H 0.4707 0.2351 -0.1331 0.059 Uiso 1 1 calc R . .
C2 C 0.3858(7) 0.3251(4) -0.14773(17) 0.0486(19) Uani 1 1 d . . .
H2 H 0.3102 0.3526 -0.1431 0.058 Uiso 1 1 calc R . .
C3 C 0.4883(7) 0.3602(4) -0.16271(18) 0.0477(19) Uani 1 1 d . . .
H3 H 0.5662 0.3438 -0.1528 0.057 Uiso 1 1 calc R . .
C4 C 0.4920(7) 0.4399(5) -0.16944(18) 0.052(2) Uani 1 1 d . . .
C5 C 0.3867(8) 0.4806(5) -0.1783(2) 0.062(2) Uani 1 1 d . . .
H5 H 0.3105 0.4572 -0.1802 0.075 Uiso 1 1 calc R . .
C6 C 0.3959(12) 0.5549(6) -0.1841(3) 0.087(3) Uani 1 1 d . . .
H6 H 0.3259 0.5819 -0.1897 0.104 Uiso 1 1 calc R . .
C7 C 0.5105(15) 0.5897(7) -0.1816(3) 0.099(4) Uani 1 1 d . . .
H7 H 0.5171 0.6398 -0.1858 0.119 Uiso 1 1 calc R . .
C8 C 0.6102(13) 0.5512(7) -0.1732(3) 0.098(4) Uani 1 1 d . . .
H8 H 0.6859 0.5750 -0.1713 0.117 Uiso 1 1 calc R . .
C9 C 0.6038(9) 0.4765(6) -0.1672(2) 0.077(3) Uani 1 1 d . . .
H9 H 0.6750 0.4507 -0.1615 0.092 Uiso 1 1 calc R . .
C10 C 0.2902(7) 0.2020(5) -0.13195(18) 0.053(2) Uani 1 1 d . . .
C11 C 0.3024(9) 0.1259(5) -0.1331(2) 0.066(2) Uani 1 1 d . . .
H11 H 0.3763 0.1056 -0.1400 0.079 Uiso 1 1 calc R . .
C12 C 0.2088(11) 0.0808(6) -0.1244(2) 0.081(3) Uani 1 1 d . . .
H12 H 0.2194 0.0301 -0.1257 0.097 Uiso 1 1 calc R . .
C13 C 0.0981(10) 0.1087(7) -0.1137(2) 0.081(3) Uani 1 1 d . . .
H13 H 0.0340 0.0775 -0.1079 0.098 Uiso 1 1 calc R . .
C14 C 0.0850(9) 0.1841(7) -0.1119(2) 0.074(3) Uani 1 1 d . . .
H14 H 0.0115 0.2039 -0.1044 0.089 Uiso 1 1 calc R . .
C15 C 0.1794(8) 0.2309(6) -0.12093(19) 0.062(2) Uani 1 1 d . . .
H15 H 0.1687 0.2816 -0.1197 0.074 Uiso 1 1 calc R . .
C16 C 0.5152(7) 0.3961(4) -0.26231(19) 0.0468(18) Uani 1 1 d . . .
C17 C 0.4786(8) 0.4336(4) -0.2895(2) 0.061(2) Uani 1 1 d . . .
H17 H 0.4122 0.4157 -0.3016 0.073 Uiso 1 1 calc R . .
C18 C 0.5364(11) 0.4962(6) -0.2993(3) 0.082(3) Uani 1 1 d . . .
H18 H 0.5098 0.5205 -0.3179 0.099 Uiso 1 1 calc R . .
C19 C 0.6350(14) 0.5233(6) -0.2813(4) 0.105(5) Uani 1 1 d . . .
H19 H 0.6749 0.5660 -0.2878 0.126 Uiso 1 1 calc R . .
C20 C 0.6734(10) 0.4880(6) -0.2542(3) 0.089(3) Uani 1 1 d . . .
H20 H 0.7388 0.5071 -0.2421 0.107 Uiso 1 1 calc R . .
C21 C 0.6158(8) 0.4232(5) -0.2443(2) 0.065(2) Uani 1 1 d . . .
H21 H 0.6438 0.3985 -0.2259 0.078 Uiso 1 1 calc R . .
C22 C 0.2931(6) 0.3105(4) -0.26758(18) 0.0439(17) Uani 1 1 d . . .
C23 C 0.2654(8) 0.2894(6) -0.2988(2) 0.074(3) Uani 1 1 d . . .
H23 H 0.3298 0.2753 -0.3121 0.089 Uiso 1 1 calc R . .
C24 C 0.1482(10) 0.2881(7) -0.3110(3) 0.096(4) Uani 1 1 d . . .
H24 H 0.1331 0.2732 -0.3322 0.115 Uiso 1 1 calc R . .
C25 C 0.0545(10) 0.3087(6) -0.2920(3) 0.085(3) Uani 1 1 d . . .
H25 H -0.0259 0.3082 -0.3003 0.102 Uiso 1 1 calc R . .
C26 C 0.0756(9) 0.3305(6) -0.2608(3) 0.078(3) Uani 1 1 d . . .
H26 H 0.0099 0.3446 -0.2479 0.094 Uiso 1 1 calc R . .
C27 C 0.1934(7) 0.3315(5) -0.2486(2) 0.064(2) Uani 1 1 d . . .
H27 H 0.2075 0.3464 -0.2274 0.076 Uiso 1 1 calc R . .
C28 C 0.5720(7) 0.2499(5) -0.30069(18) 0.054(2) Uani 1 1 d . . .
H28 H 0.5302 0.2930 -0.3100 0.064 Uiso 1 1 calc R . .
C29 C 0.7091(8) 0.2642(6) -0.3022(3) 0.085(3) Uani 1 1 d . . .
H29A H 0.7292 0.3072 -0.2898 0.127 Uiso 1 1 calc R . .
H29B H 0.7323 0.2718 -0.3243 0.127 Uiso 1 1 calc R . .
H29C H 0.7532 0.2226 -0.2936 0.127 Uiso 1 1 calc R . .
C30 C 0.5326(10) 0.1830(5) -0.3208(2) 0.073(3) Uani 1 1 d . . .
H30A H 0.4448 0.1766 -0.3195 0.110 Uiso 1 1 calc R . .
H30B H 0.5736 0.1398 -0.3126 0.110 Uiso 1 1 calc R . .
H30C H 0.5549 0.1905 -0.3429 0.110 Uiso 1 1 calc R . .
C31 C 0.4108(11) 0.0179(6) -0.2663(3) 0.102(4) Uani 1 1 d . . .
H31A H 0.4968 0.0289 -0.2690 0.153 Uiso 1 1 calc R . .
H31B H 0.3703 0.0167 -0.2870 0.153 Uiso 1 1 calc R . .
H31C H 0.4025 -0.0291 -0.2560 0.153 Uiso 1 1 calc R . .
C32 C 0.3529(10) 0.0758(5) -0.2458(2) 0.070(3) Uani 1 1 d . . .
C33 C 0.2346(9) 0.0838(5) -0.2356(2) 0.073(3) Uani 1 1 d . . .
H33 H 0.1684 0.0527 -0.2401 0.087 Uiso 1 1 calc R . .
C34 C 0.2315(8) 0.1484(5) -0.21674(19) 0.055(2) Uani 1 1 d . . .
C35 C 0.1216(8) 0.1823(6) -0.2011(2) 0.067(2) Uani 1 1 d . . .
H35A H 0.1465 0.2260 -0.1898 0.101 Uiso 1 1 calc R . .
H35B H 0.0867 0.1479 -0.1861 0.101 Uiso 1 1 calc R . .
H35C H 0.0610 0.1947 -0.2173 0.101 Uiso 1 1 calc R . .
C36 C 0.6333(7) 0.1863(5) -0.2091(2) 0.055(2) Uani 1 1 d . . .
C37 C 0.6195(9) 0.1401(6) -0.1828(2) 0.070(3) Uani 1 1 d . . .
H37 H 0.5615 0.1024 -0.1835 0.084 Uiso 1 1 calc R . .
C38 C 0.6919(12) 0.1500(8) -0.1553(3) 0.101(5) Uani 1 1 d . . .
H38 H 0.6820 0.1190 -0.1377 0.122 Uiso 1 1 calc R . .
C39 C 0.7769(13) 0.2046(11) -0.1541(3) 0.124(7) Uani 1 1 d . . .
H39 H 0.8241 0.2111 -0.1354 0.149 Uiso 1 1 calc R . .
C40 C 0.7947(10) 0.2506(9) -0.1800(4) 0.108(5) Uani 1 1 d . . .
H40 H 0.8531 0.2880 -0.1788 0.130 Uiso 1 1 calc R . .
C41 C 0.7247(8) 0.2405(6) -0.2078(3) 0.079(3) Uani 1 1 d . . .
H41 H 0.7386 0.2700 -0.2257 0.094 Uiso 1 1 calc R . .
C42 C 0.4278(7) 0.0816(4) 0.0590(2) 0.053(2) Uani 1 1 d . . .
H42 H 0.3744 0.0482 0.0466 0.064 Uiso 1 1 calc R . .
C43 C 0.5403(7) 0.0914(4) 0.0437(2) 0.0502(19) Uani 1 1 d . . .
H43 H 0.6179 0.0921 0.0561 0.060 Uiso 1 1 calc R . .
C44 C 0.5380(7) 0.1100(4) 0.01005(19) 0.0497(19) Uani 1 1 d . . .
H44 H 0.4834 0.0772 -0.0023 0.060 Uiso 1 1 calc R . .
C45 C 0.6534(8) 0.1254(5) -0.00729(18) 0.051(2) Uani 1 1 d . . .
C46 C 0.7483(7) 0.1640(5) 0.0064(2) 0.063(2) Uani 1 1 d . . .
H46 H 0.7401 0.1827 0.0272 0.076 Uiso 1 1 calc R . .
C47 C 0.8581(9) 0.1761(7) -0.0104(3) 0.091(4) Uani 1 1 d . . .
H47 H 0.9230 0.2022 -0.0010 0.110 Uiso 1 1 calc R . .
C48 C 0.8677(13) 0.1487(9) -0.0411(3) 0.112(5) Uani 1 1 d . . .
H48 H 0.9402 0.1566 -0.0523 0.135 Uiso 1 1 calc R . .
C49 C 0.7750(13) 0.1106(7) -0.0554(3) 0.097(4) Uani 1 1 d . . .
H49 H 0.7838 0.0922 -0.0762 0.117 Uiso 1 1 calc R . .
C50 C 0.6673(11) 0.0993(5) -0.0387(2) 0.077(3) Uani 1 1 d . . .
H50 H 0.6026 0.0738 -0.0486 0.092 Uiso 1 1 calc R . .
C51 C 0.4113(7) 0.0704(4) 0.0939(2) 0.053(2) Uani 1 1 d . . .
C52 C 0.2923(8) 0.0718(5) 0.1059(2) 0.068(3) Uani 1 1 d . . .
H52 H 0.2255 0.0785 0.0919 0.082 Uiso 1 1 calc R . .
C53 C 0.2725(10) 0.0634(6) 0.1385(3) 0.083(3) Uani 1 1 d . . .
H53 H 0.1925 0.0646 0.1464 0.100 Uiso 1 1 calc R . .
C54 C 0.3685(11) 0.0534(6) 0.1588(3) 0.079(3) Uani 1 1 d . . .
H54 H 0.3541 0.0477 0.1808 0.095 Uiso 1 1 calc R . .
C55 C 0.4891(10) 0.0514(5) 0.1478(2) 0.073(3) Uani 1 1 d . . .
H55 H 0.5549 0.0447 0.1622 0.088 Uiso 1 1 calc R . .
C56 C 0.5098(8) 0.0596(5) 0.1150(2) 0.062(2) Uani 1 1 d . . .
H56 H 0.5900 0.0579 0.1072 0.075 Uiso 1 1 calc R . .
C57 C 0.5607(7) 0.3163(4) -0.02539(18) 0.0507(19) Uani 1 1 d . . .
C58 C 0.6454(8) 0.3736(5) -0.0264(2) 0.072(3) Uani 1 1 d . . .
H58 H 0.6527 0.4062 -0.0091 0.086 Uiso 1 1 calc R . .
C59 C 0.7194(10) 0.3817(6) -0.0534(3) 0.092(4) Uani 1 1 d . . .
H59 H 0.7750 0.4206 -0.0542 0.111 Uiso 1 1 calc R . .
C60 C 0.7124(10) 0.3345(6) -0.0786(3) 0.083(3) Uani 1 1 d . . .
H60 H 0.7624 0.3408 -0.0964 0.100 Uiso 1 1 calc R . .
C61 C 0.6303(9) 0.2770(6) -0.0774(2) 0.076(3) Uani 1 1 d . . .
H61 H 0.6260 0.2437 -0.0944 0.091 Uiso 1 1 calc R . .
C62 C 0.5537(8) 0.2681(5) -0.05116(19) 0.059(2) Uani 1 1 d . . .
H62 H 0.4973 0.2295 -0.0509 0.071 Uiso 1 1 calc R . .
C63 C 0.5205(7) 0.3654(4) 0.03935(17) 0.0466(18) Uani 1 1 d . . .
C64 C 0.6323(8) 0.3471(6) 0.0538(2) 0.074(3) Uani 1 1 d . . .
H64 H 0.6777 0.3075 0.0462 0.089 Uiso 1 1 calc R . .
C65 C 0.6767(10) 0.3882(7) 0.0799(3) 0.090(3) Uani 1 1 d . . .
H65 H 0.7513 0.3757 0.0898 0.108 Uiso 1 1 calc R . .
C66 C 0.6103(10) 0.4469(6) 0.0909(2) 0.078(3) Uani 1 1 d . . .
H66 H 0.6411 0.4752 0.1079 0.094 Uiso 1 1 calc R . .
C67 C 0.4998(10) 0.4641(6) 0.0771(2) 0.076(3) Uani 1 1 d . . .
H67 H 0.4529 0.5028 0.0851 0.092 Uiso 1 1 calc R . .
C68 C 0.4582(9) 0.4235(5) 0.05117(19) 0.063(2) Uani 1 1 d . . .
H68 H 0.3837 0.4367 0.0413 0.076 Uiso 1 1 calc R . .
C69 C 0.3033(8) 0.3965(5) -0.0253(2) 0.061(2) Uani 1 1 d . . .
H69 H 0.3830 0.4218 -0.0267 0.073 Uiso 1 1 calc R . .
C70 C 0.2651(10) 0.3707(6) -0.0593(2) 0.083(3) Uani 1 1 d . . .
H70A H 0.3247 0.3361 -0.0670 0.125 Uiso 1 1 calc R . .
H70B H 0.2613 0.4123 -0.0736 0.125 Uiso 1 1 calc R . .
H70C H 0.1854 0.3477 -0.0585 0.125 Uiso 1 1 calc R . .
C71 C 0.2065(4) 0.4521(3) -0.01388(13) 0.084(3) Uani 1 1 d . . .
H71A H 0.2290 0.4696 0.0073 0.126 Uiso 1 1 calc R . .
H71B H 0.1271 0.4287 -0.0131 0.126 Uiso 1 1 calc R . .
H71C H 0.2028 0.4928 -0.0286 0.126 Uiso 1 1 calc R . .
C72 C 0.2013(4) 0.1929(3) 0.00180(13) 0.0516(19) Uani 1 1 d R . .
C73 C 0.2451(4) 0.1691(3) -0.02802(13) 0.061(2) Uani 1 1 d R . .
H73 H 0.2790 0.2030 -0.0422 0.074 Uiso 1 1 calc R . .
C74 C 0.2384(10) 0.0956(6) -0.0366(3) 0.082(3) Uani 1 1 d . . .
H74 H 0.2723 0.0797 -0.0559 0.099 Uiso 1 1 calc R . .
C75 C 0.1812(11) 0.0459(6) -0.0164(3) 0.088(4) Uani 1 1 d . . .
H75 H 0.1731 -0.0031 -0.0225 0.106 Uiso 1 1 calc R . .
C76 C 0.1368(9) 0.0687(6) 0.0125(3) 0.080(3) Uani 1 1 d . . .
H76 H 0.0998 0.0351 0.0263 0.096 Uiso 1 1 calc R . .
C77 C 0.1465(8) 0.1416(5) 0.0215(2) 0.063(2) Uani 1 1 d . . .
H77 H 0.1154 0.1564 0.0413 0.076 Uiso 1 1 calc R . .
C78 C 0.0425(10) 0.3740(7) 0.0680(3) 0.100(4) Uani 1 1 d . . .
H78A H 0.0166 0.3651 0.0461 0.150 Uiso 1 1 calc R . .
H78B H 0.0575 0.4256 0.0711 0.150 Uiso 1 1 calc R . .
H78C H -0.0209 0.3581 0.0824 0.150 Uiso 1 1 calc R . .
C79 C 0.1595(8) 0.3317(5) 0.0751(2) 0.066(2) Uani 1 1 d . . .
C80 C 0.2310(9) 0.3268(6) 0.1021(2) 0.072(3) Uani 1 1 d . . .
H80 H 0.2180 0.3511 0.1215 0.087 Uiso 1 1 calc R . .
C81 C 0.3263(8) 0.2793(5) 0.09551(19) 0.054(2) Uani 1 1 d . . .
C82 C 0.4330(9) 0.2566(6) 0.1168(2) 0.070(3) Uani 1 1 d . . .
H82A H 0.4850 0.2232 0.1052 0.105 Uiso 1 1 calc R . .
H82B H 0.4025 0.2327 0.1357 0.105 Uiso 1 1 calc R . .
H82C H 0.4798 0.2993 0.1229 0.105 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
N3 Pd1 C3 165.6(3) . . ?
N3 Pd1 C2 130.6(3) . . ?
C3 Pd1 C2 38.3(3) . . ?
N3 Pd1 C1 99.4(3) . . ?
C3 Pd1 C1 66.6(3) . . ?
C2 Pd1 C1 36.8(3) . . ?
N3 Pd1 P1 84.17(16) . . ?
C3 Pd1 P1 109.8(2) . . ?
C2 Pd1 P1 140.2(2) . . ?
C1 Pd1 P1 176.4(2) . . ?
N6 Pd2 C44 168.2(3) . . ?
N6 Pd2 C43 132.7(3) . . ?
C44 Pd2 C43 38.7(3) . . ?
N6 Pd2 C42 101.7(3) . . ?
C44 Pd2 C42 67.1(3) . . ?
C43 Pd2 C42 36.7(3) . . ?
N6 Pd2 P3 83.92(17) . . ?
C44 Pd2 P3 107.4(2) . . ?
C43 Pd2 P3 137.6(2) . . ?
C42 Pd2 P3 174.2(2) . . ?
N1 P1 C16 104.4(3) . . ?
N1 P1 C22 107.7(3) . . ?
C16 P1 C22 104.2(4) . . ?
N1 P1 Pd1 107.1(2) . . ?
C16 P1 Pd1 126.7(3) . . ?
C22 P1 Pd1 105.7(2) . . ?
N1 P2 N2 103.5(3) . . ?
N1 P2 C36 105.3(4) . . ?
N2 P2 C36 99.1(4) . . ?
N4 P3 C57 106.1(3) . . ?
N4 P3 C63 108.5(3) . . ?
C57 P3 C63 104.0(4) . . ?
N4 P3 Pd2 107.4(2) . . ?
C57 P3 Pd2 125.1(3) . . ?
C63 P3 Pd2 104.8(3) . . ?
N4 P4 N5 102.1(3) . . ?
N4 P4 C72 106.3(3) . . ?
N5 P4 C72 98.8(3) . . ?
F5 P5 F3 98.1(16) . . ?
F5 P5 F6 173.1(12) . . ?
F3 P5 F6 86.6(15) . . ?
F5 P5 F1 87.7(13) . . ?
F3 P5 F1 173.0(14) . . ?
F6 P5 F1 88.0(13) . . ?
F5 P5 F4 95.1(10) . . ?
F3 P5 F4 88.4(7) . . ?
F6 P5 F4 90.1(7) . . ?
F1 P5 F4 87.2(6) . . ?
F5 P5 F2 90.3(9) . . ?
F3 P5 F2 92.6(7) . . ?
F6 P5 F2 84.3(7) . . ?
F1 P5 F2 91.3(6) . . ?
F4 P5 F2 174.3(8) . . ?
F8 P6 F12 91.0(7) . . ?
F8 P6 F7 96.8(9) . . ?
F12 P6 F7 90.1(7) . . ?
F8 P6 F11 89.4(7) . . ?
F12 P6 F11 178.6(7) . . ?
F7 P6 F11 91.2(7) . . ?
F8 P6 F9 90.5(8) . . ?
F12 P6 F9 88.3(6) . . ?
F7 P6 F9 172.6(7) . . ?
F11 P6 F9 90.4(6) . . ?
F8 P6 F10 173.2(9) . . ?
F12 P6 F10 91.0(7) . . ?
F7 P6 F10 89.7(7) . . ?
F11 P6 F10 88.4(7) . . ?
F9 P6 F10 83.1(6) . . ?
C28 N1 P2 115.9(5) . . ?
C28 N1 P1 121.0(5) . . ?
P2 N1 P1 122.8(3) . . ?
C32 N2 N3 109.6(7) . . ?
C32 N2 P2 125.6(6) . . ?
N3 N2 P2 122.8(5) . . ?
C34 N3 N2 106.8(6) . . ?
C34 N3 Pd1 133.6(6) . . ?
N2 N3 Pd1 119.5(4) . . ?
C69 N4 P3 121.1(5) . . ?
C69 N4 P4 116.9(5) . . ?
P3 N4 P4 121.9(4) . . ?
N6 N5 C79 108.8(7) . . ?
N6 N5 P4 122.2(5) . . ?
C79 N5 P4 127.0(6) . . ?
C81 N6 N5 106.7(6) . . ?
C81 N6 Pd2 132.9(6) . . ?
N5 N6 Pd2 119.6(5) . . ?
C2 C1 C10 125.9(7) . . ?
C2 C1 Pd1 69.8(4) . . ?
C10 C1 Pd1 121.7(5) . . ?
C1 C2 C3 117.8(7) . . ?
C1 C2 Pd1 73.4(4) . . ?
C3 C2 Pd1 70.6(4) . . ?
C2 C3 C4 122.9(7) . . ?
C2 C3 Pd1 71.1(4) . . ?
C4 C3 Pd1 125.6(5) . . ?
C9 C4 C5 118.2(9) . . ?
C9 C4 C3 119.0(8) . . ?
C5 C4 C3 122.8(7) . . ?
C6 C5 C4 120.1(9) . . ?
C5 C6 C7 119.9(11) . . ?
C8 C7 C6 120.0(12) . . ?
C7 C8 C9 121.5(11) . . ?
C4 C9 C8 120.4(11) . . ?
C11 C10 C15 118.1(8) . . ?
C11 C10 C1 119.9(8) . . ?
C15 C10 C1 122.0(8) . . ?
C12 C11 C10 121.4(9) . . ?
C11 C12 C13 121.2(10) . . ?
C12 C13 C14 118.2(10) . . ?
C13 C14 C15 121.3(9) . . ?
C14 C15 C10 119.9(9) . . ?
C17 C16 C21 118.6(8) . . ?
C17 C16 P1 124.5(6) . . ?
C21 C16 P1 116.9(7) . . ?
C18 C17 C16 122.1(10) . . ?
C17 C18 C19 119.3(11) . . ?
C20 C19 C18 120.2(10) . . ?
C19 C20 C21 120.7(11) . . ?
C20 C21 C16 119.0(10) . . ?
C23 C22 C27 116.4(8) . . ?
C23 C22 P1 126.5(6) . . ?
C27 C22 P1 117.1(6) . . ?
C24 C23 C22 123.0(9) . . ?
C25 C24 C23 119.0(11) . . ?
C24 C25 C26 121.0(10) . . ?
C27 C26 C25 119.8(10) . . ?
C26 C27 C22 120.8(9) . . ?
C29 C28 N1 110.6(7) . . ?
C29 C28 C30 112.3(7) . . ?
N1 C28 C30 111.9(7) . . ?
N2 C32 C33 107.2(8) . . ?
N2 C32 C31 121.8(9) . . ?
C33 C32 C31 131.0(9) . . ?
C32 C33 C34 106.9(8) . . ?
N3 C34 C33 109.5(8) . . ?
N3 C34 C35 123.1(8) . . ?
C33 C34 C35 127.4(8) . . ?
C37 C36 C41 118.6(9) . . ?
C37 C36 P2 119.8(7) . . ?
C41 C36 P2 119.8(7) . . ?
C38 C37 C36 120.2(11) . . ?
C39 C38 C37 120.2(13) . . ?
C38 C39 C40 121.2(12) . . ?
C39 C40 C41 119.2(13) . . ?
C40 C41 C36 120.5(12) . . ?
C43 C42 C51 125.7(7) . . ?
C43 C42 Pd2 69.5(4) . . ?
C51 C42 Pd2 123.8(6) . . ?
C42 C43 C44 117.9(7) . . ?
C42 C43 Pd2 73.7(5) . . ?
C44 C43 Pd2 69.5(4) . . ?
C43 C44 C45 120.9(7) . . ?
C43 C44 Pd2 71.8(4) . . ?
C45 C44 Pd2 123.7(6) . . ?
C46 C45 C50 118.3(9) . . ?
C46 C45 C44 122.2(7) . . ?
C50 C45 C44 119.5(8) . . ?
C45 C46 C47 120.8(9) . . ?
C48 C47 C46 118.6(11) . . ?
C49 C48 C47 122.0(11) . . ?
C48 C49 C50 119.0(11) . . ?
C49 C50 C45 121.2(11) . . ?
C56 C51 C52 119.2(8) . . ?
C56 C51 C42 122.5(7) . . ?
C52 C51 C42 118.3(8) . . ?
C53 C52 C51 120.4(9) . . ?
C54 C53 C52 120.0(10) . . ?
C53 C54 C55 121.5(10) . . ?
C56 C55 C54 118.9(9) . . ?
C51 C56 C55 120.0(8) . . ?
C62 C57 C58 118.9(8) . . ?
C62 C57 P3 119.1(6) . . ?
C58 C57 P3 122.0(6) . . ?
C57 C58 C59 119.3(9) . . ?
C60 C59 C58 121.8(10) . . ?
C59 C60 C61 119.0(9) . . ?
C60 C61 C62 120.7(10) . . ?
C57 C62 C61 120.3(9) . . ?
C68 C63 C64 118.0(8) . . ?
C68 C63 P3 124.8(6) . . ?
C64 C63 P3 116.8(7) . . ?
C63 C64 C65 119.9(10) . . ?
C66 C65 C64 119.9(10) . . ?
C67 C66 C65 120.2(10) . . ?
C66 C67 C68 119.0(10) . . ?
C63 C68 C67 122.9(9) . . ?
N4 C69 C70 110.2(7) . . ?
N4 C69 C71 113.6(6) . . ?
C70 C69 C71 107.9(7) . . ?
C77 C72 C73 117.9(5) . . ?
C77 C72 P4 120.3(6) . . ?
C73 C72 P4 120.54(19) . . ?
C74 C73 C72 120.6(6) . . ?
C73 C74 C75 119.7(10) . . ?
C76 C75 C74 119.9(10) . . ?
C75 C76 C77 120.3(10) . . ?
C76 C77 C72 121.4(9) . . ?
C80 C79 N5 107.0(8) . . ?
C80 C79 C78 131.5(9) . . ?
N5 C79 C78 121.5(9) . . ?
C79 C80 C81 107.3(8) . . ?
N6 C81 C80 110.2(8) . . ?
N6 C81 C82 120.8(8) . . ?
C80 C81 C82 129.0(8) . . ?
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 N3 2.119(6) . ?
Pd1 C3 2.173(7) . ?
Pd1 C2 2.179(7) . ?
Pd1 C1 2.224(7) . ?
Pd1 P1 2.3277(19) . ?
Pd2 N6 2.128(6) . ?
Pd2 C44 2.148(7) . ?
Pd2 C43 2.178(8) . ?
Pd2 C42 2.232(8) . ?
Pd2 P3 2.306(2) . ?
P1 N1 1.707(6) . ?
P1 C16 1.815(8) . ?
P1 C22 1.824(7) . ?
P2 N1 1.690(6) . ?
P2 N2 1.732(7) . ?
P2 C36 1.815(8) . ?
P3 N4 1.691(6) . ?
P3 C57 1.813(8) . ?
P3 C63 1.823(8) . ?
P4 N4 1.709(6) . ?
P4 N5 1.742(7) . ?
P4 C72 1.821(6) . ?
P5 F5 1.382(14) . ?
P5 F3 1.399(10) . ?
P5 F6 1.420(12) . ?
P5 F1 1.504(11) . ?
P5 F4 1.527(8) . ?
P5 F2 1.559(9) . ?
P6 F8 1.463(9) . ?
P6 F12 1.521(8) . ?
P6 F7 1.527(10) . ?
P6 F11 1.536(9) . ?
P6 F9 1.568(9) . ?
P6 F10 1.582(9) . ?
N1 C28 1.515(9) . ?
N2 C32 1.363(10) . ?
N2 N3 1.388(8) . ?
N3 C34 1.324(9) . ?
N4 C69 1.510(10) . ?
N5 N6 1.375(9) . ?
N5 C79 1.378(10) . ?
N6 C81 1.328(9) . ?
C1 C2 1.391(11) . ?
C1 C10 1.477(11) . ?
C2 C3 1.428(11) . ?
C3 C4 1.477(11) . ?
C4 C9 1.382(12) . ?
C4 C5 1.404(12) . ?
C5 C6 1.377(13) . ?
C6 C7 1.395(16) . ?
C7 C8 1.329(17) . ?
C8 C9 1.382(15) . ?
C10 C11 1.389(12) . ?
C10 C15 1.393(11) . ?
C11 C12 1.357(13) . ?
C12 C13 1.380(14) . ?
C13 C14 1.381(15) . ?
C14 C15 1.385(13) . ?
C16 C17 1.369(12) . ?
C16 C21 1.402(11) . ?
C17 C18 1.364(12) . ?
C18 C19 1.385(17) . ?
C19 C20 1.353(17) . ?
C20 C21 1.397(13) . ?
C22 C23 1.377(11) . ?
C22 C27 1.397(10) . ?
C23 C24 1.361(13) . ?
C24 C25 1.345(15) . ?
C25 C26 1.371(15) . ?
C26 C27 1.366(12) . ?
C28 C29 1.509(12) . ?
C28 C30 1.532(12) . ?
C31 C32 1.493(13) . ?
C32 C33 1.363(13) . ?
C33 C34 1.410(12) . ?
C34 C35 1.496(12) . ?
C36 C37 1.387(12) . ?
C36 C41 1.397(13) . ?
C37 C38 1.384(14) . ?
C38 C39 1.35(2) . ?
C39 C40 1.38(2) . ?
C40 C41 1.382(15) . ?
C42 C43 1.391(10) . ?
C42 C51 1.473(11) . ?
C43 C44 1.435(11) . ?
C44 C45 1.476(11) . ?
C45 C46 1.362(12) . ?
C45 C50 1.397(11) . ?
C46 C47 1.404(12) . ?
C47 C48 1.368(17) . ?
C48 C49 1.351(18) . ?
C49 C50 1.378(15) . ?
C51 C56 1.384(11) . ?
C51 C52 1.387(11) . ?
C52 C53 1.380(13) . ?
C53 C54 1.340(14) . ?
C54 C55 1.389(13) . ?
C55 C56 1.387(12) . ?
C57 C62 1.382(11) . ?
C57 C58 1.389(11) . ?
C58 C59 1.394(12) . ?
C59 C60 1.352(14) . ?
C60 C61 1.373(14) . ?
C61 C62 1.385(12) . ?
C63 C68 1.349(11) . ?
C63 C64 1.384(11) . ?
C64 C65 1.393(13) . ?
C65 C66 1.369(15) . ?
C66 C67 1.355(14) . ?
C67 C68 1.376(12) . ?
C69 C70 1.534(12) . ?
C69 C71 1.535(10) . ?
C72 C77 1.380(10) . ?
C72 C73 1.3974 . ?
C73 C74 1.384(11) . ?
C74 C75 1.386(15) . ?
C75 C76 1.361(15) . ?
C76 C77 1.379(13) . ?
C78 C79 1.506(13) . ?
C79 C80 1.355(13) . ?
C80 C81 1.376(12) . ?
C81 C82 1.501(12) . ?
