#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:56:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/67/7116784.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_7116784
loop_
_publ_author_name
'Michael R. Chapman'
'Christopher M. Pask'
'Alireza Ariafard'
'Charlotte E. Willans'
_publ_section_title
;
 sigma-Alkenyl endo-palladacycle formation via regiospecific
 functionalisation of an unreactive NHC-tethered C(sp2)-H bond
;
_journal_name_full               Chem.Commun.
_journal_page_first              5513
_journal_paper_doi               10.1039/C4cc10163D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C14 H15 N4 O Pd, 2(F3 P0.5)'
_chemical_formula_sum            'C14 H15 F6 N4 O P Pd'
_chemical_formula_weight         506.67
_chemical_name_systematic        3.PF6
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-10-30 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.882(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.097(3)
_cell_length_b                   6.8619(13)
_cell_length_c                   21.461(3)
_cell_measurement_reflns_used    1380
_cell_measurement_temperature    100.2(7)
_cell_measurement_theta_max      71.0660
_cell_measurement_theta_min      3.6460
_cell_volume                     1780.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.2(7)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega  -47.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  -60.0000 79

  2 omega  -25.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000   60.0000 54

  3 omega  -50.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -64.0000  -56.4656 37

  4 omega   10.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2089  -57.0000  -90.0000 56

  5 omega   31.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2089  -65.0000  129.8815 37

  6 omega   17.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2089  -57.0000 -180.0000 50

  7 omega   58.00  115.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -65.0000 -150.6782 57

  8 omega   68.00   96.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -64.0000  -66.5924 28

  9 omega   63.00  126.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -65.0000 -114.6840 63

 10 omega   35.00   75.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -30.0000 -180.0000 40

 11 omega   59.00  104.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -65.0000  123.0670 45

 12 omega   30.00  103.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -15.0000 -150.0000 73

 13 omega   85.00  174.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492   45.0000    0.0000 89

 14 omega   68.00   93.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -64.0000  -80.7060 25

 15 omega   37.00  105.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -65.0000  160.9911 68
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0027004000
_diffrn_orient_matrix_UB_12      -0.0143508000
_diffrn_orient_matrix_UB_13      -0.0717377000
_diffrn_orient_matrix_UB_21      -0.0025304000
_diffrn_orient_matrix_UB_22      0.2234813000
_diffrn_orient_matrix_UB_23      -0.0044898000
_diffrn_orient_matrix_UB_31      0.1274014000
_diffrn_orient_matrix_UB_32      0.0047061000
_diffrn_orient_matrix_UB_33      0.0007894000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6445
_diffrn_reflns_theta_full        55.10
_diffrn_reflns_theta_max         55.10
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.960
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.186
_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     327
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     712
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1333P)²+61.8453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3606
_refine_ls_wR_factor_ref         0.3755
_reflns_number_gt                1747
_reflns_number_total             2419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc10163d2.cif
_cod_data_source_block           mrc090b
_cod_original_cell_volume        1780.4(6)
_cod_database_code               7116784
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C56 H60 F24 N16 O4 P4 Pd4'
_reflns_odcompleteness_completeness 98.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(N3) = Uanis(N7)
4. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H12B(0.5) H12C(0.5) H14B(0.5) H14C(0.5) C15(0.5)
 H15(0.5) C16(0.5) H16(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) H28B(0.5)
 H28C(0.5) F5(0.75) F6(0.75) F7(0.75) F8(0.75) C17(0.5) H17A(0.5) H17B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
5.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C15(H15),
 C16(H16), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
3 '-x, -y, -z'
4 'x, -y-1/2, z'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pd1 Pd 0.9097(3) 0.2500 0.05401(11) 0.0892(10) Uani 1 d . . 2 S TU P
O1 O 1.360(2) 0.2500 -0.0790(11) 0.118(7) Uani 1 d . . 2 S TU P
N1 N 0.780(2) 0.2500 -0.0688(12) 0.092(6) Uani 1 d . . 2 S TU P
C1 C 0.746(4) 0.2500 0.0660(18) 0.118(10) Uani 1 d . . 2 S TU P
H1 H 0.7253 0.2500 0.1083 0.141 Uiso 1 calc . . 2 RS T P
N2 N 0.954(2) 0.2500 -0.0705(10) 0.064(4) Uani 1 d . . 2 S TU P
C2 C 0.667(4) 0.2500 0.0267(19) 0.120(9) Uani 1 d . . 2 S TU P
H2 H 0.5948 0.2500 0.0432 0.144 Uiso 1 calc . . 2 RS T P
N3 N 1.068(2) 0.2500 0.0158(10) 0.072(3) Uani 1 d . . 2 S TU P
C3 C 0.671(3) 0.2500 -0.0453(17) 0.114(8) Uani 1 d . . 2 S TU P
H3A H 0.6317 0.1336 -0.0615 0.137 Uiso 0.50 calc . . 1 R . .
H3B H 0.6317 0.3664 -0.0615 0.137 Uiso 0.50 calc . . 1 R . .
N4 N 0.962(3) 0.2500 0.1444(12) 0.095(6) Uani 1 d . . 2 S TU P
C4 C 0.877(3) 0.2500 -0.0295(14) 0.076(5) Uani 1 d . . 2 S TU P
C5 C 0.799(3) 0.2500 -0.1326(16) 0.100(7) Uani 1 d . . 2 S TU P
H5 H 0.7479 0.2500 -0.1670 0.120 Uiso 1 calc . . 2 RS T P
C6 C 0.912(3) 0.2500 -0.1321(14) 0.079(6) Uani 1 d . . 2 S TU P
H6 H 0.9555 0.2500 -0.1681 0.094 Uiso 1 calc . . 2 RS T P
C7 C 1.066(3) 0.2500 -0.0453(13) 0.070(4) Uani 1 d . . 2 S TU P
C8 C 1.156(3) 0.2500 -0.0824(15) 0.091(7) Uani 1 d . . 2 S TU P
H8 H 1.1484 0.2500 -0.1266 0.109 Uiso 1 calc . . 2 RS T P
C9 C 1.255(3) 0.2500 -0.0536(16) 0.102(7) Uani 1 d . . 2 S TU P
C10 C 1.266(3) 0.2500 0.0108(16) 0.101(7) Uani 1 d . . 2 S TU P
H10 H 1.3363 0.2500 0.0320 0.121 Uiso 1 calc . . 2 RS T P
C11 C 1.166(3) 0.2500 0.0432(14) 0.077(5) Uani 1 d . . 2 S TU P
H11 H 1.1703 0.2500 0.0874 0.092 Uiso 1 calc . . 2 RS T P
C12 C 1.358(3) 0.2500 -0.1448(16) 0.136(15) Uani 1 d . . 2 S TU P
H12A H 1.4339 0.2500 -0.1594 0.205 Uiso 1 calc A -1 2 RS T P
H12B H 1.3193 0.3666 -0.1604 0.205 Uiso 0.50 calc A -1 1 R . .
H12C H 1.3193 0.1334 -0.1604 0.205 Uiso 0.50 calc A -1 1 R . .
C13 C 0.997(3) 0.2500 0.1938(15) 0.082(7) Uani 1 d . . 2 S TU P
C14 C 1.062(3) 0.2500 0.2588(14) 0.097(10) Uani 1 d . . 2 S TU P
H14A H 1.1416 0.2500 0.2521 0.146 Uiso 1 calc B -1 2 RS T P
H14B H 1.0421 0.1334 0.2823 0.146 Uiso 0.50 calc B -1 1 R . .
H14C H 1.0421 0.3666 0.2823 0.146 Uiso 0.50 calc B -1 1 R . .
Pd2 Pd 0.6350(3) 0.2500 0.48013(12) 0.1080(12) Uani 1 d . . 2 S TU P
O2 O 0.122(3) 0.2500 0.4812(15) 0.182(12) Uani 1 d . . 2 S TU P
N5 N 0.640(2) 0.2500 0.6198(12) 0.089(6) Uani 1 d . . 2 S TU P
N6 N 0.481(2) 0.2500 0.5736(12) 0.095(6) Uani 1 d . . 2 S TU P
N7 N 0.464(2) 0.2500 0.4680(10) 0.072(3) Uani 1 d C . 2 S TU P
N8 N 0.669(3) 0.2500 0.3841(14) 0.136(11) Uani 1 d C . 2 S TU P
C15 C 0.791(4) 0.325(6) 0.513(2) 0.085(9) Uani 0.50 d C -1 1 . U .
H15 H 0.8431 0.3706 0.4845 0.102 Uiso 0.50 calc C -1 1 R . .
C16 C 0.822(4) 0.312(5) 0.572(2) 0.086(9) Uani 0.50 d C -1 1 . U .
H16 H 0.9005 0.3095 0.5784 0.103 Uiso 0.50 calc C -1 1 R . .
C18 C 0.593(3) 0.2500 0.5626(13) 0.069(5) Uani 1 d C . 2 S TU P
C19 C 0.558(3) 0.2500 0.6659(16) 0.098(8) Uani 1 d C . 2 S TU P
H19 H 0.5714 0.2500 0.7098 0.118 Uiso 1 calc . . 2 RS T P
C20 C 0.458(3) 0.2500 0.6364(14) 0.097(8) Uani 1 d C . 2 S TU P
H20 H 0.3879 0.2500 0.6546 0.116 Uiso 1 calc . . 2 RS T P
C21 C 0.410(3) 0.2500 0.5221(15) 0.097(7) Uani 1 d C . 2 S TU P
C22 C 0.292(3) 0.2500 0.5257(19) 0.128(9) Uani 1 d . . 2 S TU P
H22 H 0.2573 0.2500 0.5648 0.154 Uiso 1 calc C . 2 RS T P
C23 C 0.232(4) 0.2500 0.473(2) 0.151(10) Uani 1 d C . 2 S TU P
C24 C 0.277(4) 0.2500 0.4168(19) 0.132(9) Uani 1 d . . 2 S TU P
H24 H 0.2307 0.2500 0.3800 0.159 Uiso 1 calc C . 2 RS T P
C25 C 0.388(3) 0.2500 0.4130(16) 0.100(7) Uani 1 d C . 2 S TU P
H25 H 0.4186 0.2500 0.3728 0.120 Uiso 1 calc . . 2 RS T P
C26 C 0.041(5) 0.333(14) 0.427(3) 0.18(3) Uani 0.50 d D -1 1 . U .
H26A H 0.0585 0.4702 0.4187 0.272 Uiso 0.50 calc D -1 1 R . .
H26B H -0.0358 0.3222 0.4393 0.272 Uiso 0.50 calc D -1 1 R . .
H26C H 0.0507 0.2574 0.3884 0.272 Uiso 0.50 calc D -1 1 R . .
C27 C 0.688(3) 0.2500 0.3352(16) 0.113(11) Uani 1 d . . 2 S TU P
C28 C 0.711(3) 0.2500 0.2680(15) 0.128(14) Uani 1 d C . 2 S TU P
H28A H 0.6412 0.2500 0.2436 0.192 Uiso 1 calc . . 2 RS T P
H28B H 0.7538 0.1334 0.2579 0.192 Uiso 0.50 calc . . 1 R . .
H28C H 0.7538 0.3666 0.2579 0.192 Uiso 0.50 calc . . 1 R . .
F1 F 0.7564(18) 0.7500 0.2892(12) 0.149(8) Uani 1 d . . 2 S TU P
P1 P 0.8887(9) 0.7500 0.2916(5) 0.137(4) Uani 1 d . . 2 S TU P
F2 F 0.8850(12) 0.906(3) 0.2368(6) 0.145(6) Uani 1 d . . 1 . U .
F3 F 1.0164(19) 0.7500 0.2938(11) 0.152(8) Uani 1 d . . 2 S TU P
F4 F 0.8880(14) 0.588(4) 0.3425(7) 0.165(7) Uani 1 d . . 1 . U .
P2 P 0.3781(12) 0.2500 0.2124(5) 0.131(4) Uani 1 d . . 2 S TU P
F5 F 0.311(2) 0.101(4) 0.2553(13) 0.170(8) Uani 0.75 d . . 1 . U .
F6 F 0.460(2) 0.368(4) 0.2513(15) 0.193(9) Uani 0.75 d . . 1 . U .
F7 F 0.424(3) 0.388(6) 0.1693(15) 0.218(12) Uani 0.75 d . . 1 . U .
F8 F 0.286(2) 0.352(4) 0.1772(12) 0.174(9) Uani 0.75 d . . 1 . U .
C17 C 0.760(3) 0.300(7) 0.6328(18) 0.087(10) Uani 0.50 d C -1 1 . U .
H17A H 0.7944 0.1998 0.6603 0.104 Uiso 0.50 calc C -1 1 R . .
H17B H 0.7652 0.4271 0.6548 0.104 Uiso 0.50 calc C -1 1 R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
O O 0.0492 0.0322 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 -1 -6 0.0246 6.9854 -0.9943 -5.9530 0.4225 -0.2132 0.8806
-7 -1 -4 0.0315 -7.0290 -1.0030 -4.1515 0.3312 -0.1877 -0.9035
7 1 4 0.0315 7.0290 1.0030 4.1515 -0.3312 0.1877 0.9035
-1 2 12 0.0116 -0.9509 1.9964 12.0906 -0.8934 0.3943 -0.1022
-7 -2 3 0.0328 -7.0090 -2.0031 2.7982 -0.1531 -0.4425 -0.9002
7 2 -3 0.0328 7.0090 2.0031 -2.7982 0.1531 0.4425 0.9002
0 -4 6 0.0524 0.0034 -3.9977 5.7952 -0.3584 -0.9194 -0.0138
0 4 -6 0.0524 -0.0034 3.9977 -5.7952 0.3584 0.9194 0.0138
-7 1 6 0.0246 -6.9854 0.9943 5.9530 -0.4225 0.2132 -0.8806
-1 4 -7 0.0531 -1.0084 3.9973 -6.8096 0.4339 0.9264 -0.1150
1 -4 7 0.0531 1.0084 -3.9973 6.8096 -0.4339 -0.9264 0.1150
0 -2 -13 0.0197 -0.0541 -1.9969 -13.1049 0.9689 -0.3873 -0.0266
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
C1 Pd1 N3 164.6(13) . .
C1 Pd1 N4 98.8(14) . .
N4 Pd1 N3 96.6(11) . .
C4 Pd1 C1 86.6(16) . .
C4 Pd1 N3 78.0(13) . .
C4 Pd1 N4 174.6(14) . .
C9 O1 C12 114(3) . .
C3 N1 C4 123(3) . .
C5 N1 C3 122(3) . .
C5 N1 C4 115(3) . .
Pd1 C1 H1 114.8 . .
C2 C1 Pd1 130(3) . .
C2 C1 H1 114.8 . .
C4 N2 C6 113(3) . .
C4 N2 C7 115(2) . .
C6 N2 C7 131(3) . .
C1 C2 H2 116.0 . .
C1 C2 C3 128(4) . .
C3 C2 H2 116.0 . .
C7 N3 Pd1 113(2) . .
C11 N3 Pd1 130(2) . .
C11 N3 C7 116(3) . .
N1 C3 C2 115(3) . .
N1 C3 H3A 108.6 . .
N1 C3 H3B 108.6 . .
C2 C3 H3A 108.6 . .
C2 C3 H3B 108.6 . .
H3A C3 H3B 107.5 . .
C13 N4 Pd1 176(3) . .
N1 C4 Pd1 137(2) . .
N2 C4 Pd1 122(3) . .
N2 C4 N1 101(3) . .
N1 C5 H5 129.4 . .
C6 C5 N1 101(3) . .
C6 C5 H5 129.4 . .
N2 C6 H6 125.1 . .
C5 C6 N2 110(3) . .
C5 C6 H6 125.1 . .
N3 C7 N2 112(3) . .
N3 C7 C8 126(3) . .
C8 C7 N2 122(3) . .
C7 C8 H8 121.6 . .
C9 C8 C7 117(3) . .
C9 C8 H8 121.6 . .
C8 C9 O1 129(3) . .
C8 C9 C10 121(4) . .
C10 C9 O1 109(3) . .
C9 C10 H10 122.1 . .
C9 C10 C11 116(4) . .
C11 C10 H10 122.1 . .
N3 C11 C10 124(3) . .
N3 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
O1 C12 H12A 109.5 . .
O1 C12 H12B 109.5 . .
O1 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N4 C13 C14 173(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N7 Pd2 N8 95.9(11) . .
C15 Pd2 N7 160.2(12) 4_565 .
C15 Pd2 N7 160.2(12) . .
C15 Pd2 N8 97.6(15) 4_565 .
C15 Pd2 N8 97.6(15) . .
C15 Pd2 C15 29(2) . 4_565
C18 Pd2 N7 79.4(12) . .
C18 Pd2 N8 175.3(14) . .
C18 Pd2 C15 87.0(15) . 4_565
C18 Pd2 C15 87.0(15) . .
C23 O2 C26 119(4) . 4_565
C23 O2 C26 119(4) . .
C26 O2 C26 41(6) 4_565 .
C18 N5 C19 111(3) . .
C18 N5 C17 123(3) . .
C18 N5 C17 123(3) . 4_565
C19 N5 C17 124(3) . .
C19 N5 C17 124(3) . 4_565
C17 N5 C17 26(3) . 4_565
C18 N6 C20 113(3) . .
C18 N6 C21 117(3) . .
C21 N6 C20 130(3) . .
C21 N7 Pd2 114(2) . .
C21 N7 C25 112(3) . .
C25 N7 Pd2 134(2) . .
C27 N8 Pd2 179(3) . .
Pd2 C15 H15 118.3 . .
C16 C15 Pd2 123(3) . .
C16 C15 H15 118.3 . .
C15 C16 H16 113.2 . .
C15 C16 C17 134(4) . .
C17 C16 H16 113.2 . .
N5 C18 Pd2 139(3) . .
N5 C18 N6 103(2) . .
N6 C18 Pd2 118(2) . .
N5 C19 H19 126.2 . .
C20 C19 N5 108(3) . .
C20 C19 H19 126.2 . .
N6 C20 H20 127.6 . .
C19 C20 N6 105(3) . .
C19 C20 H20 127.6 . .
N6 C21 C22 124(3) . .
N7 C21 N6 112(3) . .
N7 C21 C22 124(3) . .
C21 C22 H22 121.0 . .
C23 C22 C21 118(4) . .
C23 C22 H22 121.0 . .
C22 C23 O2 113(4) . .
C24 C23 O2 124(4) . .
C24 C23 C22 123(5) . .
C23 C24 H24 120.3 . .
C23 C24 C25 119(4) . .
C25 C24 H24 120.3 . .
N7 C25 H25 118.4 . .
C24 C25 N7 123(3) . .
C24 C25 H25 118.4 . .
O2 C26 H26A 109.5 . .
O2 C26 H26B 109.5 . .
O2 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N8 C27 C28 179(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
F2 P1 F1 88.4(10) 4_575 .
F2 P1 F1 88.4(10) . .
F2 P1 F2 84.6(15) 4_575 .
F3 P1 F1 179.9(15) . .
F3 P1 F2 91.6(10) . 4_575
F3 P1 F2 91.6(10) . .
F3 P1 F4 90.4(10) . 4_575
F3 P1 F4 90.4(10) . .
F4 P1 F1 89.7(10) . .
F4 P1 F1 89.7(10) 4_575 .
F4 P1 F2 176.4(12) . .
F4 P1 F2 92.3(10) 4_575 .
F4 P1 F2 176.4(12) 4_575 4_575
F4 P1 F2 92.3(10) . 4_575
F4 P1 F4 90.8(16) 4_575 .
F5 P2 F5 79(2) . 4_565
F6 P2 F5 71.2(14) . 4_565
F6 P2 F5 111.1(18) . .
F6 P2 F5 71.2(14) 4_565 .
F6 P2 F5 111.1(18) 4_565 4_565
F6 P2 F6 65(2) 4_565 .
F7 P2 F5 99.4(18) . 4_565
F7 P2 F5 172(2) 4_565 4_565
F7 P2 F5 99.4(18) 4_565 .
F7 P2 F5 172(2) . .
F7 P2 F6 75.1(19) 4_565 4_565
F7 P2 F6 116(2) . 4_565
F7 P2 F6 75.1(19) . .
F7 P2 F6 116(2) 4_565 .
F7 P2 F7 81(3) . 4_565
F7 P2 F8 70.5(18) . .
F7 P2 F8 106.2(19) . 4_565
F7 P2 F8 70.5(18) 4_565 4_565
F7 P2 F8 106.2(19) 4_565 .
F8 P2 F5 67.0(15) 4_565 .
F8 P2 F5 101.8(17) 4_565 4_565
F8 P2 F5 67.0(15) . 4_565
F8 P2 F5 101.8(17) . .
F8 P2 F6 173.0(19) . 4_565
F8 P2 F6 119.2(16) . .
F8 P2 F6 119.2(16) 4_565 4_565
F8 P2 F6 173.0(19) 4_565 .
F8 P2 F8 56(2) 4_565 .
P2 F5 F8 53.2(12) . 4_565
P2 F6 F6 57.5(11) . 4_565
P2 F8 F5 59.8(13) . 4_565
F8 F8 P2 62.0(11) 4_565 .
F8 F8 F5 100.8(14) 4_565 4_565
N5 C17 C16 111(3) . .
N5 C17 H17A 109.5 . .
N5 C17 H17B 109.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.00(4) .
Pd1 N3 2.11(3) .
Pd1 N4 2.02(3) .
Pd1 C4 1.82(3) .
O1 C9 1.40(4) .
O1 C12 1.41(4) .
N1 C3 1.42(4) .
N1 C4 1.42(4) .
N1 C5 1.40(4) .
C1 H1 0.9500 .
C1 C2 1.26(5) .
N2 C4 1.31(4) .
N2 C6 1.40(3) .
N2 C7 1.44(4) .
C2 H2 0.9500 .
C2 C3 1.55(5) .
N3 C7 1.31(3) .
N3 C11 1.30(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
N4 C13 1.13(4) .
C5 H5 0.9500 .
C5 C6 1.36(5) .
C6 H6 0.9500 .
C7 C8 1.38(4) .
C8 H8 0.9500 .
C8 C9 1.33(5) .
C9 C10 1.38(5) .
C10 H10 0.9500 .
C10 C11 1.41(5) .
C11 H11 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.58(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
Pd2 N7 2.08(3) .
Pd2 N8 2.11(3) .
Pd2 C15 2.06(5) 4_565
Pd2 C15 2.06(5) .
Pd2 C18 1.86(3) .
O2 C23 1.34(5) .
O2 C26 1.61(6) .
O2 C26 1.61(6) 4_565
N5 C18 1.33(4) .
N5 C19 1.42(4) .
N5 C17 1.51(4) .
N5 C17 1.51(4) 4_565
N6 C18 1.38(4) .
N6 C20 1.38(4) .
N6 C21 1.38(4) .
N7 C21 1.35(4) .
N7 C25 1.47(4) .
N8 C27 1.08(4) .
C15 H15 0.9500 .
C15 C16 1.31(5) .
C16 H16 0.9500 .
C16 C17 1.53(5) .
C19 H19 0.9500 .
C19 C20 1.34(5) .
C20 H20 0.9500 .
C21 C22 1.43(5) .
C22 H22 0.9500 .
C22 C23 1.33(5) .
C23 C24 1.33(6) .
C24 H24 0.9500 .
C24 C25 1.35(5) .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.48(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
F1 P1 1.60(2) .
P1 F2 1.589(19) .
P1 F2 1.589(19) 4_575
P1 F3 1.54(2) .
P1 F4 1.56(2) 4_575
P1 F4 1.56(2) .
P2 F5 1.62(3) 4_565
P2 F5 1.62(3) .
P2 F6 1.51(3) .
P2 F6 1.51(3) 4_565
P2 F7 1.45(3) .
P2 F7 1.45(3) 4_565
P2 F8 1.50(2) .
P2 F8 1.50(2) 4_565
F5 F8 1.72(3) 4_565
F6 F6 1.62(6) 4_565
F8 F5 1.72(3) 4_565
F8 F8 1.41(6) 4_565
C17 H17A 0.9900 .
C17 H17B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Pd1 C1 C2 C3 0.000(2) . .
Pd1 N3 C7 N2 0.0 . .
Pd1 N3 C7 C8 180.000(1) . .
Pd1 N3 C11 C10 180.0 . .
Pd1 N4 C13 C14 0.00(5) . .
O1 C9 C10 C11 180.0 . .
N1 C5 C6 N2 0.000(2) . .
C1 Pd1 N3 C7 0.000(1) . .
C1 Pd1 N3 C11 180.000(1) . .
C1 Pd1 N4 C13 180.00(3) . .
C1 Pd1 C4 N1 0.0 . .
C1 Pd1 C4 N2 180.0 . .
C1 C2 C3 N1 0.000(1) . .
N2 C7 C8 C9 180.000(1) . .
N3 Pd1 C1 C2 0.000(3) . .
N3 Pd1 N4 C13 0.00(3) . .
N3 Pd1 C4 N1 180.0 . .
N3 Pd1 C4 N2 0.000(1) . .
N3 C7 C8 C9 0.000(2) . .
C3 N1 C4 Pd1 0.000(2) . .
C3 N1 C4 N2 180.000(1) . .
C3 N1 C5 C6 180.000(2) . .
N4 Pd1 C1 C2 180.000(1) . .
N4 Pd1 N3 C7 180.000(1) . .
N4 Pd1 N3 C11 0.0 . .
N4 Pd1 C4 N1 180.000(3) . .
N4 Pd1 C4 N2 0.000(2) . .
C4 Pd1 C1 C2 0.000(1) . .
C4 Pd1 N3 C7 0.0 . .
C4 Pd1 N3 C11 180.0 . .
C4 Pd1 N4 C13 0.00(3) . .
C4 N1 C3 C2 0.0 . .
C4 N1 C5 C6 0.000(2) . .
C4 N2 C6 C5 0.000(2) . .
C4 N2 C7 N3 0.000(1) . .
C4 N2 C7 C8 180.0 . .
C5 N1 C3 C2 180.000(2) . .
C5 N1 C4 Pd1 180.000(2) . .
C5 N1 C4 N2 0.000(2) . .
C6 N2 C4 Pd1 180.000(1) . .
C6 N2 C4 N1 0.000(1) . .
C6 N2 C7 N3 180.000(2) . .
C6 N2 C7 C8 0.000(1) . .
C7 N2 C4 Pd1 0.000(1) . .
C7 N2 C4 N1 180.000(1) . .
C7 N2 C6 C5 180.000(2) . .
C7 N3 C11 C10 0.000(1) . .
C7 C8 C9 O1 180.0 . .
C7 C8 C9 C10 0.000(2) . .
C8 C9 C10 C11 0.000(1) . .
C9 C10 C11 N3 0.000(1) . .
C11 N3 C7 N2 180.0 . .
C11 N3 C7 C8 0.000(1) . .
C12 O1 C9 C8 0.000(2) . .
C12 O1 C9 C10 180.000(1) . .
Pd2 N7 C21 N6 0.000(7) . .
Pd2 N7 C21 C22 180.000(8) . .
Pd2 N7 C25 C24 180.000(8) . .
Pd2 N8 C27 C28 180.0(3) . .
Pd2 C15 C16 C17 -19(6) . .
O2 C23 C24 C25 180.000(10) . .
N5 C19 C20 N6 0.000(9) . .
N6 C21 C22 C23 180.000(11) . .
N7 Pd2 N8 C27 180.0(4) . .
N7 Pd2 C15 C16 60(6) . .
N7 Pd2 C18 N5 180.000(9) . .
N7 Pd2 C18 N6 0.000(6) . .
N7 C21 C22 C23 0.000(12) . .
N8 Pd2 N7 C21 180.000(6) . .
N8 Pd2 N7 C25 0.000(7) . .
N8 Pd2 C15 C16 -167(3) . .
N8 Pd2 C18 N5 180.00(5) . .
N8 Pd2 C18 N6 0.00(5) . .
C15 Pd2 N7 C21 47(4) 4_565 .
C15 Pd2 N7 C21 -47(4) . .
C15 Pd2 N7 C25 133(4) . .
C15 Pd2 N7 C25 -133(4) 4_565 .
C15 Pd2 N8 C27 14.5(12) . .
C15 Pd2 N8 C27 -14.5(12) 4_565 .
C15 Pd2 C15 C16 -75(4) 4_565 .
C15 Pd2 C18 N5 14.4(11) 4_565 .
C15 Pd2 C18 N5 -14.4(11) . .
C15 Pd2 C18 N6 165.6(11) . .
C15 Pd2 C18 N6 -165.6(11) 4_565 .
C15 C16 C17 N5 15(6) . .
C18 Pd2 N7 C21 0.000(6) . .
C18 Pd2 N7 C25 180.000(7) . .
C18 Pd2 N8 C27 180.0(3) . .
C18 Pd2 C15 C16 14(3) . .
C18 N5 C19 C20 0.000(10) . .
C18 N5 C17 C16 -11(4) . .
C18 N6 C20 C19 0.000(10) . .
C18 N6 C21 N7 0.000(9) . .
C18 N6 C21 C22 180.000(9) . .
C19 N5 C18 Pd2 180.000(8) . .
C19 N5 C18 N6 0.000(9) . .
C19 N5 C17 C16 -173(2) . .
C20 N6 C18 Pd2 180.000(7) . .
C20 N6 C18 N5 0.000(9) . .
C20 N6 C21 N7 180.000(8) . .
C20 N6 C21 C22 0.000(13) . .
C21 N6 C18 Pd2 0.000(7) . .
C21 N6 C18 N5 180.000(7) . .
C21 N6 C20 C19 180.000(12) . .
C21 N7 C25 C24 0.000(9) . .
C21 C22 C23 O2 180.000(8) . .
C21 C22 C23 C24 0.000(14) . .
C22 C23 C24 C25 0.000(13) . .
C23 C24 C25 N7 0.000(9) . .
C25 N7 C21 N6 180.000(6) . .
C25 N7 C21 C22 0.000(10) . .
C26 O2 C23 C22 156(4) . .
C26 O2 C23 C22 -156(4) 4_565 .
C26 O2 C23 C24 24(4) 4_565 .
C26 O2 C23 C24 -24(4) . .
F5 P2 F5 F8 108.2(16) 4_565 4_565
F5 P2 F6 F6 125.3(14) 4_565 4_565
F5 P2 F6 F6 55.9(12) . 4_565
F5 P2 F8 F5 72(2) . 4_565
F5 P2 F8 F8 -123.7(12) 4_565 4_565
F5 P2 F8 F8 -51.5(12) . 4_565
F6 P2 F5 F8 172.8(19) . 4_565
F6 P2 F5 F8 -135(2) 4_565 4_565
F6 P2 F8 F5 -50(2) . 4_565
F6 P2 F8 F5 75(15) 4_565 4_565
F6 P2 F8 F8 -48(15) 4_565 4_565
F6 P2 F8 F8 -174(2) . 4_565
F7 P2 F5 F8 -64.1(19) 4_565 4_565
F7 P2 F5 F8 32(13) . 4_565
F7 P2 F6 F6 -56.8(17) 4_565 4_565
F7 P2 F6 F6 -129.2(18) . 4_565
F7 P2 F8 F5 -109.8(19) . 4_565
F7 P2 F8 F5 176(2) 4_565 4_565
F7 P2 F8 F8 126.6(16) . 4_565
F7 P2 F8 F8 52.0(16) 4_565 4_565
F8 P2 F5 F8 45(2) . 4_565
F8 P2 F6 F6 174(2) . 4_565
F8 P2 F6 F6 129(15) 4_565 4_565
F8 P2 F8 F5 123.7(12) 4_565 4_565
C17 N5 C18 Pd2 -16(2) 4_565 .
C17 N5 C18 Pd2 16(2) . .
C17 N5 C18 N6 164(2) 4_565 .
C17 N5 C18 N6 -164(2) . .
C17 N5 C19 C20 -164(2) 4_565 .
C17 N5 C19 C20 164(2) . .
C17 N5 C17 C16 88(3) 4_565 .
