#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150645.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_7150645
loop_
_publ_author_name
'Fleming, William J.'
'Müller-Bunz, Helge'
'Lillo, Vanesa'
'Fernández, Elena'
'Guiry, Patrick J.'
_publ_section_title
;
 Axially chiral P-N ligands for the copper catalyzed β-borylation of
 α,β-unsaturated esters
;
_journal_issue                   12
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2520
_journal_page_last               2524
_journal_paper_doi               10.1039/b900741e
_journal_volume                  7
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C47 H42 N3 P Cl Pd, F6 P'
_chemical_formula_sum            'C47 H42 Cl F6 N3 P2 Pd'
_chemical_formula_weight         966.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.039(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8195(9)
_cell_length_b                   29.059(3)
_cell_length_c                   15.0113(14)
_cell_measurement_reflns_used    6115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.76
_cell_measurement_theta_min      2.49
_cell_volume                     4266.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34128
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.5233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.119 before and 0.025 after
correction. The Ratio of minimum to maximum transmission is 0.557260.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.026(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         19110
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0659P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                17909
_reflns_number_total             19110
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b900741e.txt
_cod_data_source_block           gui44
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C47 H42 N3 F6 P2 Cl Pd'
_cod_database_code               7150645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.04130(2) 0.784188(8) 0.920911(13) 0.01195(5) Uani 1 1 d . . .
N1 N 1.0032(3) 0.79436(9) 1.06285(16) 0.0118(5) Uani 1 1 d . . .
C1 C 1.0610(3) 0.76741(12) 1.1328(2) 0.0155(6) Uani 1 1 d . . .
C2 C 1.1902(4) 0.74078(13) 1.1170(2) 0.0206(7) Uani 1 1 d . . .
H2 H 1.2558 0.7624 1.0915 0.025 Uiso 1 1 calc R . .
C3 C 1.2581(4) 0.72125(15) 1.2042(2) 0.0248(8) Uani 1 1 d . . .
H3A H 1.2838 0.7465 1.2456 0.037 Uiso 1 1 calc R . .
H3B H 1.3401 0.7040 1.1919 0.037 Uiso 1 1 calc R . .
H3C H 1.1941 0.7007 1.2312 0.037 Uiso 1 1 calc R . .
C4 C 1.1607(5) 0.70097(16) 1.0505(3) 0.0319(9) Uani 1 1 d . . .
H4A H 1.0966 0.6794 1.0745 0.048 Uiso 1 1 calc R . .
H4B H 1.2462 0.6849 1.0414 0.048 Uiso 1 1 calc R . .
H4C H 1.1206 0.7132 0.9933 0.048 Uiso 1 1 calc R . .
N2 N 1.0131(3) 0.76351(11) 1.21052(18) 0.0177(6) Uani 1 1 d . . .
C5 C 0.8990(3) 0.78810(13) 1.22536(19) 0.0171(6) Uani 1 1 d . . .
C6 C 0.8375(4) 0.77988(15) 1.3060(2) 0.0234(7) Uani 1 1 d . . .
H6 H 0.8782 0.7595 1.3501 0.028 Uiso 1 1 calc R . .
C7 C 0.7181(4) 0.80212(15) 1.3183(2) 0.0252(8) Uani 1 1 d . . .
Cl1 Cl 0.63428(11) 0.79021(5) 1.41294(6) 0.0439(3) Uani 1 1 d . . .
C8 C 0.6560(4) 0.83335(15) 1.2560(2) 0.0230(7) Uani 1 1 d . . .
H8 H 0.5729 0.8481 1.2673 0.028 Uiso 1 1 calc R . .
C9 C 0.7155(4) 0.84230(13) 1.1794(2) 0.0195(7) Uani 1 1 d . . .
H9 H 0.6750 0.8639 1.1375 0.023 Uiso 1 1 calc R . .
C10 C 0.8382(3) 0.81942(12) 1.1618(2) 0.0148(6) Uani 1 1 d . . .
C11 C 0.8975(3) 0.82080(11) 1.0781(2) 0.0139(6) Uani 1 1 d . . .
C12 C 0.8265(3) 0.84773(11) 1.00275(19) 0.0136(6) Uani 1 1 d . . .
C13 C 0.8122(4) 0.89632(12) 1.0097(2) 0.0164(6) Uani 1 1 d . . .
C14 C 0.8793(4) 0.92213(13) 1.0815(2) 0.0222(7) Uani 1 1 d . . .
H14 H 0.9366 0.9069 1.1265 0.027 Uiso 1 1 calc R . .
C15 C 0.8612(4) 0.96890(14) 1.0855(3) 0.0267(8) Uani 1 1 d . . .
H15 H 0.9057 0.9859 1.1337 0.032 Uiso 1 1 calc R . .
C16 C 0.7764(4) 0.99200(14) 1.0181(3) 0.0282(8) Uani 1 1 d . . .
H16 H 0.7629 1.0243 1.0223 0.034 Uiso 1 1 calc R . .
C17 C 0.7148(4) 0.96853(14) 0.9480(3) 0.0254(8) Uani 1 1 d . . .
H17 H 0.6603 0.9846 0.9027 0.030 Uiso 1 1 calc R . .
C18 C 0.7306(4) 0.92043(13) 0.9415(2) 0.0201(7) Uani 1 1 d . . .
C19 C 0.6655(4) 0.89535(13) 0.8695(2) 0.0220(7) Uani 1 1 d . . .
H19 H 0.6087 0.9111 0.8249 0.026 Uiso 1 1 calc R . .
C20 C 0.6827(3) 0.84878(13) 0.8625(2) 0.0176(6) Uani 1 1 d . . .
H20 H 0.6380 0.8327 0.8132 0.021 Uiso 1 1 calc R . .
C21 C 0.7666(3) 0.82418(12) 0.9284(2) 0.0140(6) Uani 1 1 d . . .
P1 P 0.81625(8) 0.76463(3) 0.90956(5) 0.01208(15) Uani 1 1 d . . .
C22 C 0.7076(3) 0.74707(12) 0.8110(2) 0.0150(6) Uani 1 1 d . . .
C23 C 0.7343(4) 0.76539(13) 0.7282(2) 0.0190(6) Uani 1 1 d . . .
H23 H 0.8151 0.7828 0.7228 0.023 Uiso 1 1 calc R . .
C24 C 0.6421(4) 0.75799(14) 0.6534(2) 0.0240(8) Uani 1 1 d . . .
H24 H 0.6607 0.7703 0.5971 0.029 Uiso 1 1 calc R . .
C25 C 0.5249(4) 0.73310(15) 0.6605(2) 0.0273(8) Uani 1 1 d . . .
H25 H 0.4606 0.7294 0.6099 0.033 Uiso 1 1 calc R . .
C26 C 0.5000(4) 0.71306(15) 0.7427(2) 0.0243(7) Uani 1 1 d . . .
H26 H 0.4209 0.6947 0.7471 0.029 Uiso 1 1 calc R . .
C27 C 0.5912(4) 0.72017(13) 0.8176(2) 0.0188(7) Uani 1 1 d . . .
H27 H 0.5744 0.7067 0.8732 0.023 Uiso 1 1 calc R . .
C28 C 0.7521(3) 0.73083(12) 0.99811(19) 0.0142(6) Uani 1 1 d . . .
C29 C 0.6518(4) 0.74833(13) 1.0493(2) 0.0180(6) Uani 1 1 d . . .
H29 H 0.6177 0.7786 1.0383 0.022 Uiso 1 1 calc R . .
C30 C 0.6017(4) 0.72187(15) 1.1159(2) 0.0252(8) Uani 1 1 d . . .
H30 H 0.5352 0.7343 1.1515 0.030 Uiso 1 1 calc R . .
C31 C 0.6487(4) 0.67722(15) 1.1307(2) 0.0255(8) Uani 1 1 d . . .
H31 H 0.6144 0.6592 1.1765 0.031 Uiso 1 1 calc R . .
C32 C 0.7451(4) 0.65900(14) 1.0792(2) 0.0255(8) Uani 1 1 d . . .
H32 H 0.7750 0.6281 1.0882 0.031 Uiso 1 1 calc R . .
C33 C 0.7984(4) 0.68600(13) 1.0137(2) 0.0187(7) Uani 1 1 d . . .
H33 H 0.8668 0.6737 0.9795 0.022 Uiso 1 1 calc R . .
C34 C 1.0814(3) 0.77369(11) 0.7937(2) 0.0158(6) Uani 1 1 d . . .
C35 C 1.0478(4) 0.73427(13) 0.7404(2) 0.0192(7) Uani 1 1 d . . .
H35 H 0.9970 0.7099 0.7636 0.023 Uiso 1 1 calc R . .
C36 C 1.0883(4) 0.73117(13) 0.6556(2) 0.0195(7) Uani 1 1 d . . .
H36 H 1.0644 0.7047 0.6206 0.023 Uiso 1 1 calc R . .
C37 C 1.1657(3) 0.76691(12) 0.6187(2) 0.0172(6) Uani 1 1 d . . .
C38 C 1.2042(4) 0.76496(13) 0.5301(2) 0.0215(7) Uani 1 1 d . . .
H38 H 1.1756 0.7396 0.4932 0.026 Uiso 1 1 calc R . .
C39 C 1.2816(4) 0.79876(14) 0.4965(2) 0.0232(7) Uani 1 1 d . . .
H39 H 1.3074 0.7966 0.4371 0.028 Uiso 1 1 calc R . .
C40 C 1.3233(4) 0.83709(14) 0.5505(2) 0.0240(7) Uani 1 1 d . . .
H40 H 1.3778 0.8605 0.5273 0.029 Uiso 1 1 calc R . .
C41 C 1.2851(4) 0.84064(13) 0.6366(2) 0.0203(7) Uani 1 1 d . . .
H41 H 1.3121 0.8668 0.6718 0.024 Uiso 1 1 calc R . .
C42 C 1.2062(3) 0.80578(12) 0.6731(2) 0.0162(6) Uani 1 1 d . . .
C43 C 1.1616(3) 0.80805(12) 0.7609(2) 0.0155(6) Uani 1 1 d . . .
C44 C 1.1999(4) 0.84733(12) 0.8242(2) 0.0166(6) Uani 1 1 d . . .
H44 H 1.2884 0.8609 0.8089 0.020 Uiso 1 1 calc R . .
C45 C 1.0900(4) 0.88439(13) 0.8163(2) 0.0237(7) Uani 1 1 d . . .
H45A H 1.0760 0.8949 0.7541 0.036 Uiso 1 1 calc R . .
H45B H 1.1190 0.9104 0.8549 0.036 Uiso 1 1 calc R . .
H45C H 1.0044 0.8718 0.8348 0.036 Uiso 1 1 calc R . .
N3 N 1.2199(3) 0.82567(11) 0.91609(18) 0.0177(6) Uani 1 1 d . . .
C46 C 1.3480(4) 0.79821(16) 0.9216(2) 0.0255(8) Uani 1 1 d . . .
H46A H 1.4260 0.8187 0.9157 0.038 Uiso 1 1 calc R . .
H46B H 1.3429 0.7754 0.8732 0.038 Uiso 1 1 calc R . .
H46C H 1.3597 0.7824 0.9794 0.038 Uiso 1 1 calc R . .
C47 C 1.2346(5) 0.86146(15) 0.9872(2) 0.0278(8) Uani 1 1 d . . .
H47A H 1.2554 0.8467 1.0455 0.042 Uiso 1 1 calc R . .
H47B H 1.1491 0.8788 0.9875 0.042 Uiso 1 1 calc R . .
H47C H 1.3091 0.8825 0.9755 0.042 Uiso 1 1 calc R . .
Pd2 Pd 0.70314(2) 0.056344(8) 0.423098(14) 0.01421(5) Uani 1 1 d . . .
N4 N 0.7114(3) 0.05151(11) 0.56788(17) 0.0157(5) Uani 1 1 d . . .
C48 C 0.6498(4) 0.08463(12) 0.6184(2) 0.0181(6) Uani 1 1 d . . .
C49 C 0.5318(4) 0.11155(16) 0.5737(3) 0.0278(8) Uani 1 1 d . . .
H49 H 0.4730 0.0890 0.5377 0.033 Uiso 1 1 calc R . .
C50 C 0.4447(5) 0.13078(17) 0.6451(3) 0.0347(9) Uani 1 1 d . . .
H50A H 0.4925 0.1567 0.6756 0.052 Uiso 1 1 calc R . .
H50B H 0.4294 0.1066 0.6887 0.052 Uiso 1 1 calc R . .
H50C H 0.3565 0.1413 0.6166 0.052 Uiso 1 1 calc R . .
C51 C 0.5682(5) 0.14707(19) 0.5124(3) 0.0429(12) Uani 1 1 d . . .
H51A H 0.6090 0.1732 0.5463 0.064 Uiso 1 1 calc R . .
H51B H 0.4860 0.1573 0.4760 0.064 Uiso 1 1 calc R . .
H51C H 0.6342 0.1347 0.4733 0.064 Uiso 1 1 calc R . .
N5 N 0.6854(3) 0.09326(11) 0.70249(19) 0.0188(6) Uani 1 1 d . . .
C52 C 0.7884(4) 0.06748(12) 0.7447(2) 0.0185(7) Uani 1 1 d . . .
C53 C 0.8364(4) 0.08013(13) 0.8333(2) 0.0218(7) Uani 1 1 d . . .
H53 H 0.7941 0.1043 0.8633 0.026 Uiso 1 1 calc R . .
C54 C 0.9441(4) 0.05676(15) 0.8741(2) 0.0241(7) Uani 1 1 d . . .
Cl2 Cl 1.00988(12) 0.07335(4) 0.98083(6) 0.0350(2) Uani 1 1 d . . .
C55 C 1.0073(4) 0.01986(14) 0.8327(2) 0.0257(8) Uani 1 1 d . . .
H55 H 1.0816 0.0039 0.8636 0.031 Uiso 1 1 calc R . .
C56 C 0.9610(4) 0.00729(14) 0.7483(2) 0.0208(7) Uani 1 1 d . . .
H56 H 1.0026 -0.0177 0.7202 0.025 Uiso 1 1 calc R . .
C57 C 0.8509(3) 0.03131(12) 0.7018(2) 0.0173(6) Uani 1 1 d . . .
C58 C 0.8088(3) 0.02515(11) 0.6091(2) 0.0137(6) Uani 1 1 d . . .
C59 C 0.8842(3) -0.00670(12) 0.5530(2) 0.0141(6) Uani 1 1 d . . .
C60 C 0.8817(3) -0.05491(12) 0.5682(2) 0.0151(6) Uani 1 1 d . . .
C61 C 0.7894(4) -0.07592(13) 0.6248(2) 0.0204(7) Uani 1 1 d . . .
H61 H 0.7320 -0.0572 0.6575 0.025 Uiso 1 1 calc R . .
C62 C 0.7835(4) -0.12260(13) 0.6320(2) 0.0239(7) Uani 1 1 d . . .
H62 H 0.7194 -0.1361 0.6681 0.029 Uiso 1 1 calc R . .
C63 C 0.8709(4) -0.15143(13) 0.5868(2) 0.0246(8) Uani 1 1 d . . .
H63 H 0.8674 -0.1839 0.5943 0.030 Uiso 1 1 calc R . .
C64 C 0.9602(4) -0.13255(12) 0.5326(2) 0.0206(7) Uani 1 1 d . . .
H64 H 1.0186 -0.1520 0.5023 0.025 Uiso 1 1 calc R . .
C65 C 0.9671(4) -0.08436(12) 0.5208(2) 0.0172(6) Uani 1 1 d . . .
C66 C 1.0538(4) -0.06444(13) 0.4611(2) 0.0190(7) Uani 1 1 d . . .
H66 H 1.1160 -0.0834 0.4328 0.023 Uiso 1 1 calc R . .
C67 C 1.0495(3) -0.01839(12) 0.4436(2) 0.0167(6) Uani 1 1 d . . .
H67 H 1.1056 -0.0060 0.4011 0.020 Uiso 1 1 calc R . .
C68 C 0.9625(3) 0.01125(11) 0.4879(2) 0.0143(6) Uani 1 1 d . . .
P2 P 0.92909(8) 0.07025(3) 0.45076(5) 0.01298(15) Uani 1 1 d . . .
C69 C 1.0375(3) 0.08363(12) 0.3625(2) 0.0171(6) Uani 1 1 d . . .
C70 C 1.0259(4) 0.05811(15) 0.2833(2) 0.0213(7) Uani 1 1 d . . .
H70 H 0.9638 0.0330 0.2768 0.026 Uiso 1 1 calc R . .
C71 C 1.1048(4) 0.06926(16) 0.2141(2) 0.0285(9) Uani 1 1 d . . .
H71 H 1.1004 0.0507 0.1619 0.034 Uiso 1 1 calc R . .
C72 C 1.1896(4) 0.10723(16) 0.2209(3) 0.0308(9) Uani 1 1 d . . .
H72 H 1.2406 0.1154 0.1724 0.037 Uiso 1 1 calc R . .
C73 C 1.2007(4) 0.13343(15) 0.2982(3) 0.0290(8) Uani 1 1 d . . .
H73 H 1.2590 0.1596 0.3026 0.035 Uiso 1 1 calc R . .
C74 C 1.1260(4) 0.12139(12) 0.3698(2) 0.0203(7) Uani 1 1 d . . .
H74 H 1.1353 0.1389 0.4234 0.024 Uiso 1 1 calc R . .
C75 C 0.9893(3) 0.10534(12) 0.5461(2) 0.0142(6) Uani 1 1 d . . .
C76 C 1.0857(3) 0.08867(12) 0.6125(2) 0.0164(6) Uani 1 1 d . . .
H76 H 1.1289 0.0598 0.6050 0.020 Uiso 1 1 calc R . .
C77 C 1.1180(3) 0.11465(13) 0.6897(2) 0.0177(6) Uani 1 1 d . . .
H77 H 1.1810 0.1029 0.7358 0.021 Uiso 1 1 calc R . .
C78 C 1.0591(4) 0.15716(13) 0.6995(2) 0.0197(7) Uani 1 1 d . . .
H78 H 1.0826 0.1748 0.7519 0.024 Uiso 1 1 calc R . .
C79 C 0.9652(4) 0.17431(13) 0.6328(2) 0.0204(7) Uani 1 1 d . . .
H79 H 0.9253 0.2038 0.6393 0.024 Uiso 1 1 calc R . .
C80 C 0.9299(3) 0.14809(12) 0.5567(2) 0.0165(6) Uani 1 1 d . . .
H80 H 0.8647 0.1595 0.5117 0.020 Uiso 1 1 calc R . .
C81 C 0.6832(3) 0.06882(12) 0.2918(2) 0.0184(6) Uani 1 1 d . . .
C82 C 0.7296(4) 0.10819(13) 0.2488(2) 0.0201(7) Uani 1 1 d . . .
H82 H 0.7895 0.1291 0.2813 0.024 Uiso 1 1 calc R . .
C83 C 0.6886(4) 0.11661(14) 0.1596(2) 0.0242(7) Uani 1 1 d . . .
H83 H 0.7206 0.1433 0.1315 0.029 Uiso 1 1 calc R . .
C84 C 0.6003(4) 0.08610(14) 0.1103(2) 0.0234(7) Uani 1 1 d . . .
C85 C 0.5577(5) 0.09442(15) 0.0185(3) 0.0285(8) Uani 1 1 d . . .
H85 H 0.5882 0.1213 -0.0096 0.034 Uiso 1 1 calc R . .
C86 C 0.4731(5) 0.06409(16) -0.0300(3) 0.0344(10) Uani 1 1 d . . .
H86 H 0.4475 0.0696 -0.0915 0.041 Uiso 1 1 calc R . .
C87 C 0.4246(4) 0.02475(17) 0.0122(3) 0.0326(10) Uani 1 1 d . . .
H87 H 0.3652 0.0040 -0.0211 0.039 Uiso 1 1 calc R . .
C88 C 0.4624(4) 0.01605(15) 0.1008(3) 0.0265(8) Uani 1 1 d . . .
H88 H 0.4281 -0.0106 0.1280 0.032 Uiso 1 1 calc R . .
C89 C 0.5514(4) 0.04601(13) 0.1522(2) 0.0215(7) Uani 1 1 d . . .
C90 C 0.5962(4) 0.03799(13) 0.2440(2) 0.0186(6) Uani 1 1 d . . .
C91 C 0.5519(4) -0.00348(13) 0.2952(2) 0.0192(7) Uani 1 1 d . . .
H91 H 0.4645 -0.0159 0.2655 0.023 Uiso 1 1 calc R . .
C92 C 0.6620(4) -0.04060(14) 0.2978(2) 0.0246(7) Uani 1 1 d . . .
H92A H 0.6879 -0.0461 0.2371 0.037 Uiso 1 1 calc R . .
H92B H 0.6265 -0.0691 0.3218 0.037 Uiso 1 1 calc R . .
H92C H 0.7423 -0.0304 0.3361 0.037 Uiso 1 1 calc R . .
N6 N 0.5278(3) 0.01457(12) 0.3871(2) 0.0223(6) Uani 1 1 d . . .
C93 C 0.5126(5) -0.02403(16) 0.4516(3) 0.0315(9) Uani 1 1 d . . .
H93A H 0.4971 -0.0114 0.5104 0.047 Uiso 1 1 calc R . .
H93B H 0.5962 -0.0427 0.4566 0.047 Uiso 1 1 calc R . .
H93C H 0.4347 -0.0433 0.4300 0.047 Uiso 1 1 calc R . .
C94 C 0.3969(4) 0.04037(19) 0.3789(3) 0.0352(11) Uani 1 1 d . . .
H94A H 0.3255 0.0214 0.3474 0.053 Uiso 1 1 calc R . .
H94B H 0.4081 0.0688 0.3451 0.053 Uiso 1 1 calc R . .
H94C H 0.3706 0.0480 0.4386 0.053 Uiso 1 1 calc R . .
P3 P 0.38107(10) 0.98428(3) 0.72098(6) 0.02114(18) Uani 1 1 d . . .
F1 F 0.3851(4) 1.01641(11) 0.63343(18) 0.0507(8) Uani 1 1 d . . .
F2 F 0.3745(3) 0.95338(11) 0.8081(2) 0.0485(7) Uani 1 1 d . . .
F3 F 0.3116(3) 1.02601(10) 0.76854(18) 0.0382(6) Uani 1 1 d . . .
F4 F 0.2351(3) 0.96596(11) 0.6824(2) 0.0473(7) Uani 1 1 d . . .
F5 F 0.4516(3) 0.94252(10) 0.6729(2) 0.0501(8) Uani 1 1 d . . .
F6 F 0.5283(3) 1.00297(11) 0.7576(2) 0.0486(7) Uani 1 1 d . . .
P4 P 0.26472(11) 0.88384(5) 0.25293(7) 0.0311(2) Uani 1 1 d . . .
F7 F 0.3854(3) 0.90408(11) 0.2003(2) 0.0464(7) Uani 1 1 d . . .
F8 F 0.1515(4) 0.86167(15) 0.3101(3) 0.0821(15) Uani 1 1 d . . .
F9 F 0.3018(4) 0.83384(12) 0.2186(3) 0.0634(11) Uani 1 1 d . . .
F10 F 0.3700(4) 0.87800(12) 0.33889(18) 0.0558(9) Uani 1 1 d . . .
F11 F 0.2302(3) 0.93447(11) 0.28649(19) 0.0456(7) Uani 1 1 d . . .
F12 F 0.1618(4) 0.8895(2) 0.1684(2) 0.124(3) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C34 Pd1 N3 79.81(12) . . ?
C34 Pd1 N1 178.06(12) . . ?
N3 Pd1 N1 99.54(10) . . ?
C34 Pd1 P1 99.29(10) . . ?
N3 Pd1 P1 159.17(9) . . ?
N1 Pd1 P1 81.98(7) . . ?
C11 N1 C1 118.0(3) . . ?
C11 N1 Pd1 116.34(19) . . ?
C1 N1 Pd1 124.0(2) . . ?
N2 C1 N1 124.8(3) . . ?
N2 C1 C2 117.8(3) . . ?
N1 C1 C2 117.3(3) . . ?
C1 C2 C3 111.3(3) . . ?
C1 C2 C4 111.8(3) . . ?
C3 C2 C4 108.7(3) . . ?
C1 C2 H2 108.3 . . ?
C3 C2 H2 108.3 . . ?
C4 C2 H2 108.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 N2 C5 117.9(3) . . ?
N2 C5 C10 122.1(3) . . ?
N2 C5 C6 117.9(3) . . ?
C10 C5 C6 119.9(3) . . ?
C7 C6 C5 118.0(3) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C8 123.0(3) . . ?
C6 C7 Cl1 119.3(3) . . ?
C8 C7 Cl1 117.6(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 119.4(3) . . ?
C5 C10 C11 115.5(3) . . ?
C9 C10 C11 124.5(3) . . ?
N1 C11 C10 121.3(3) . . ?
N1 C11 C12 119.5(3) . . ?
C10 C11 C12 118.7(3) . . ?
C21 C12 C13 120.5(3) . . ?
C21 C12 C11 119.0(3) . . ?
C13 C12 C11 120.4(3) . . ?
C12 C13 C14 122.4(3) . . ?
C12 C13 C18 119.1(3) . . ?
C14 C13 C18 118.5(3) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 C13 119.7(3) . . ?
C19 C18 C13 119.0(3) . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C12 C21 C20 119.2(3) . . ?
C12 C21 P1 119.3(2) . . ?
C20 C21 P1 121.0(2) . . ?
C28 P1 C22 103.17(15) . . ?
C28 P1 C21 106.60(15) . . ?
C22 P1 C21 104.25(15) . . ?
C28 P1 Pd1 118.64(11) . . ?
C22 P1 Pd1 128.89(11) . . ?
C21 P1 Pd1 91.29(11) . . ?
C27 C22 C23 119.6(3) . . ?
C27 C22 P1 121.7(2) . . ?
C23 C22 P1 118.3(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C33 C28 C29 118.9(3) . . ?
C33 C28 P1 120.1(3) . . ?
C29 C28 P1 120.9(3) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.4(3) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C43 C34 C35 119.4(3) . . ?
C43 C34 Pd1 113.1(2) . . ?
C35 C34 Pd1 127.2(2) . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 122.1(3) . . ?
C38 C37 C42 119.0(3) . . ?
C36 C37 C42 118.9(3) . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 123.2(3) . . ?
C41 C42 C37 118.6(3) . . ?
C43 C42 C37 118.2(3) . . ?
C34 C43 C42 121.6(3) . . ?
C34 C43 C44 116.0(3) . . ?
C42 C43 C44 122.4(3) . . ?
C43 C44 N3 105.3(3) . . ?
C43 C44 C45 110.5(3) . . ?
N3 C44 C45 113.5(3) . . ?
C43 C44 H44 109.1 . . ?
N3 C44 H44 109.1 . . ?
C45 C44 H44 109.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 N3 C47 107.9(3) . . ?
C46 N3 C44 108.4(3) . . ?
C47 N3 C44 111.1(3) . . ?
C46 N3 Pd1 112.9(2) . . ?
C47 N3 Pd1 113.5(2) . . ?
C44 N3 Pd1 102.96(19) . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 H47A 109.5 . . ?
N3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C81 Pd2 N6 81.18(13) . . ?
C81 Pd2 N4 172.37(13) . . ?
N6 Pd2 N4 100.06(11) . . ?
C81 Pd2 P2 99.14(10) . . ?
N6 Pd2 P2 154.85(9) . . ?
N4 Pd2 P2 82.97(7) . . ?
C58 N4 C48 118.1(3) . . ?
C58 N4 Pd2 117.6(2) . . ?
C48 N4 Pd2 121.3(2) . . ?
N5 C48 N4 124.5(3) . . ?
N5 C48 C49 117.5(3) . . ?
N4 C48 C49 118.0(3) . . ?
C51 C49 C48 115.5(4) . . ?
C51 C49 C50 111.6(4) . . ?
C48 C49 C50 109.4(3) . . ?
C51 C49 H49 106.6 . . ?
C48 C49 H49 106.6 . . ?
C50 C49 H49 106.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 N5 C52 117.9(3) . . ?
N5 C52 C57 122.2(3) . . ?
N5 C52 C53 117.6(3) . . ?
C57 C52 C53 120.1(3) . . ?
C54 C53 C52 118.3(3) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C53 C54 C55 122.5(3) . . ?
C53 C54 Cl2 119.2(3) . . ?
C55 C54 Cl2 118.3(3) . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 119.3(3) . . ?
C52 C57 C58 116.1(3) . . ?
C56 C57 C58 124.2(3) . . ?
N4 C58 C57 121.0(3) . . ?
N4 C58 C59 117.8(3) . . ?
C57 C58 C59 120.8(3) . . ?
C68 C59 C60 119.9(3) . . ?
C68 C59 C58 119.6(3) . . ?
C60 C59 C58 120.4(3) . . ?
C59 C60 C65 119.4(3) . . ?
C59 C60 C61 122.5(3) . . ?
C65 C60 C61 118.0(3) . . ?
C62 C61 C60 120.4(3) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 121.3(3) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C64 C63 C62 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.9(3) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 121.5(3) . . ?
C66 C65 C60 118.8(3) . . ?
C64 C65 C60 119.6(3) . . ?
C67 C66 C65 120.9(3) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C68 121.0(3) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
C59 C68 C67 119.5(3) . . ?
C59 C68 P2 118.0(2) . . ?
C67 C68 P2 121.8(2) . . ?
C69 P2 C75 106.54(16) . . ?
C69 P2 C68 108.87(15) . . ?
C75 P2 C68 104.49(15) . . ?
C69 P2 Pd2 122.30(11) . . ?
C75 P2 Pd2 119.52(11) . . ?
C68 P2 Pd2 92.04(11) . . ?
C70 C69 C74 119.1(3) . . ?
C70 C69 P2 119.9(3) . . ?
C74 C69 P2 120.8(3) . . ?
C71 C70 C69 120.2(4) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C73 120.3(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C72 C73 C74 119.9(4) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 120.1(4) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C80 C75 C76 119.5(3) . . ?
C80 C75 P2 118.9(2) . . ?
C76 C75 P2 121.3(3) . . ?
C77 C76 C75 119.6(3) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C78 C77 C76 120.4(3) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C77 C78 C79 120.1(3) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C80 C79 C78 119.7(3) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C75 C80 C79 120.5(3) . . ?
C75 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
C90 C81 C82 119.6(3) . . ?
C90 C81 Pd2 113.3(3) . . ?
C82 C81 Pd2 126.3(3) . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 120.8(4) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C85 121.2(4) . . ?
C83 C84 C89 119.9(3) . . ?
C85 C84 C89 118.9(4) . . ?
C86 C85 C84 121.0(4) . . ?
C86 C85 H85 119.5 . . ?
C84 C85 H85 119.5 . . ?
C85 C86 C87 119.6(3) . . ?
C85 C86 H86 120.2 . . ?
C87 C86 H86 120.2 . . ?
C88 C87 C86 120.8(4) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C87 C88 C89 121.1(4) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
C88 C89 C84 118.5(3) . . ?
C88 C89 C90 123.3(4) . . ?
C84 C89 C90 118.1(3) . . ?
C81 C90 C89 121.0(3) . . ?
C81 C90 C91 116.1(3) . . ?
C89 C90 C91 122.8(3) . . ?
C90 C91 N6 105.2(3) . . ?
C90 C91 C92 110.0(3) . . ?
N6 C91 C92 112.9(3) . . ?
C90 C91 H91 109.5 . . ?
N6 C91 H91 109.5 . . ?
C92 C91 H91 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 N6 C93 107.3(3) . . ?
C94 N6 C91 107.6(3) . . ?
C93 N6 C91 111.2(3) . . ?
C94 N6 Pd2 114.0(3) . . ?
C93 N6 Pd2 112.7(2) . . ?
C91 N6 Pd2 103.9(2) . . ?
N6 C93 H93A 109.5 . . ?
N6 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N6 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N6 C94 H94A 109.5 . . ?
N6 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N6 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
F4 P3 F3 90.59(16) . . ?
F4 P3 F2 90.59(18) . . ?
F3 P3 F2 90.65(17) . . ?
F4 P3 F6 178.76(19) . . ?
F3 P3 F6 89.85(17) . . ?
F2 P3 F6 90.56(18) . . ?
F4 P3 F5 89.64(16) . . ?
F3 P3 F5 179.67(18) . . ?
F2 P3 F5 89.59(19) . . ?
F6 P3 F5 89.91(17) . . ?
F4 P3 F1 89.01(18) . . ?
F3 P3 F1 88.08(16) . . ?
F2 P3 F1 178.67(19) . . ?
F6 P3 F1 89.85(18) . . ?
F5 P3 F1 91.68(18) . . ?
F12 P4 F10 179.8(2) . . ?
F12 P4 F7 90.8(2) . . ?
F10 P4 F7 89.03(19) . . ?
F12 P4 F9 89.0(3) . . ?
F10 P4 F9 90.8(2) . . ?
F7 P4 F9 88.59(17) . . ?
F12 P4 F8 92.7(3) . . ?
F10 P4 F8 87.4(2) . . ?
F7 P4 F8 176.0(2) . . ?
F9 P4 F8 89.74(19) . . ?
F12 P4 F11 91.1(2) . . ?
F10 P4 F11 89.05(17) . . ?
F7 P4 F11 90.24(17) . . ?
F9 P4 F11 178.83(18) . . ?
F8 P4 F11 91.42(18) . . ?
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 C34 2.006(3) . ?
Pd1 N3 2.135(3) . ?
Pd1 N1 2.215(2) . ?
Pd1 P1 2.2735(9) . ?
N1 C11 1.328(4) . ?
N1 C1 1.390(4) . ?
C1 N2 1.301(4) . ?
C1 C2 1.522(5) . ?
C2 C3 1.526(5) . ?
C2 C4 1.539(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N2 C5 1.363(4) . ?
C5 C10 1.413(4) . ?
C5 C6 1.420(4) . ?
C6 C7 1.365(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(5) . ?
C7 Cl1 1.738(3) . ?
C8 C9 1.361(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.430(4) . ?
C11 C12 1.497(4) . ?
C12 C21 1.395(4) . ?
C12 C13 1.424(5) . ?
C13 C14 1.425(5) . ?
C13 C18 1.427(5) . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.351(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.411(5) . ?
C19 C20 1.369(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.423(4) . ?
C20 H20 0.9500 . ?
C21 P1 1.826(4) . ?
P1 C28 1.810(3) . ?
P1 C22 1.819(3) . ?
C22 C27 1.395(5) . ?
C22 C23 1.399(4) . ?
C23 C24 1.396(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.393(5) . ?
C28 C29 1.397(5) . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C43 1.389(5) . ?
C34 C35 1.420(5) . ?
C35 C36 1.369(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.427(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.416(4) . ?
C37 C42 1.430(5) . ?
C38 C39 1.365(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.417(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.415(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.426(4) . ?
C43 C44 1.510(4) . ?
C44 N3 1.514(4) . ?
C44 C45 1.521(5) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N3 C46 1.486(5) . ?
N3 C47 1.489(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Pd2 C81 1.996(3) . ?
Pd2 N6 2.137(3) . ?
Pd2 N4 2.172(3) . ?
Pd2 P2 2.2575(9) . ?
N4 C58 1.334(4) . ?
N4 C48 1.396(4) . ?
C48 N5 1.304(4) . ?
C48 C49 1.506(5) . ?
C49 C51 1.449(6) . ?
C49 C50 1.534(6) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N5 C52 1.368(5) . ?
C52 C57 1.402(5) . ?
C52 C53 1.420(5) . ?
C53 C54 1.357(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.410(6) . ?
C54 Cl2 1.742(3) . ?
C55 C56 1.359(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.417(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.428(4) . ?
C58 C59 1.491(4) . ?
C59 C68 1.397(4) . ?
C59 C60 1.420(5) . ?
C60 C65 1.430(5) . ?
C60 C61 1.432(5) . ?
C61 C62 1.362(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.415(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.363(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.414(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.413(5) . ?
C66 C67 1.364(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.418(5) . ?
C67 H67 0.9500 . ?
C68 P2 1.823(3) . ?
P2 C69 1.813(3) . ?
P2 C75 1.814(3) . ?
C69 C70 1.397(5) . ?
C69 C74 1.398(5) . ?
C70 C71 1.386(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.381(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.384(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.397(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.387(5) . ?
C75 C76 1.399(4) . ?
C76 C77 1.397(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.377(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.393(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.391(5) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C90 1.393(5) . ?
C81 C82 1.409(5) . ?
C82 C83 1.386(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.405(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.425(5) . ?
C84 C89 1.427(6) . ?
C85 C86 1.374(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.410(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.373(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.414(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.428(5) . ?
C90 C91 1.514(5) . ?
C91 N6 1.514(4) . ?
C91 C92 1.525(5) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N6 C94 1.484(5) . ?
N6 C93 1.498(5) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
P3 F4 1.589(3) . ?
P3 F3 1.591(3) . ?
P3 F2 1.593(3) . ?
P3 F6 1.596(3) . ?
P3 F5 1.600(3) . ?
P3 F1 1.615(3) . ?
P4 F12 1.560(3) . ?
P4 F10 1.590(3) . ?
P4 F7 1.593(3) . ?
P4 F9 1.594(4) . ?
P4 F8 1.599(4) . ?
P4 F11 1.601(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 Pd1 N1 C11 178(100) . . . . ?
N3 Pd1 N1 C11 107.3(2) . . . . ?
P1 Pd1 N1 C11 -51.7(2) . . . . ?
C34 Pd1 N1 C1 -17(4) . . . . ?
N3 Pd1 N1 C1 -87.8(3) . . . . ?
P1 Pd1 N1 C1 113.2(2) . . . . ?
C11 N1 C1 N2 5.3(5) . . . . ?
Pd1 N1 C1 N2 -159.3(3) . . . . ?
C11 N1 C1 C2 -174.4(3) . . . . ?
Pd1 N1 C1 C2 21.0(4) . . . . ?
N2 C1 C2 C3 -11.7(5) . . . . ?
N1 C1 C2 C3 168.0(3) . . . . ?
N2 C1 C2 C4 110.0(4) . . . . ?
N1 C1 C2 C4 -70.3(4) . . . . ?
N1 C1 N2 C5 -1.0(5) . . . . ?
C2 C1 N2 C5 178.6(3) . . . . ?
C1 N2 C5 C10 -4.2(5) . . . . ?
C1 N2 C5 C6 172.9(3) . . . . ?
N2 C5 C6 C7 -175.6(4) . . . . ?
C10 C5 C6 C7 1.5(6) . . . . ?
C5 C6 C7 C8 -1.5(6) . . . . ?
C5 C6 C7 Cl1 176.0(3) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
Cl1 C7 C8 C9 -177.5(3) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
N2 C5 C10 C9 176.9(3) . . . . ?
C6 C5 C10 C9 -0.1(5) . . . . ?
N2 C5 C10 C11 4.9(5) . . . . ?
C6 C5 C10 C11 -172.1(3) . . . . ?
C8 C9 C10 C5 -1.3(5) . . . . ?
C8 C9 C10 C11 169.9(3) . . . . ?
C1 N1 C11 C10 -4.3(5) . . . . ?
Pd1 N1 C11 C10 161.5(2) . . . . ?
C1 N1 C11 C12 -175.7(3) . . . . ?
Pd1 N1 C11 C12 -9.9(4) . . . . ?
C5 C10 C11 N1 -0.5(5) . . . . ?
C9 C10 C11 N1 -172.0(3) . . . . ?
C5 C10 C11 C12 171.0(3) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
N1 C11 C12 C21 60.2(4) . . . . ?
C10 C11 C12 C21 -111.5(4) . . . . ?
N1 C11 C12 C13 -124.1(3) . . . . ?
C10 C11 C12 C13 64.2(4) . . . . ?
C21 C12 C13 C14 -175.6(3) . . . . ?
C11 C12 C13 C14 8.7(5) . . . . ?
C21 C12 C13 C18 2.8(5) . . . . ?
C11 C12 C13 C18 -172.8(3) . . . . ?
C12 C13 C14 C15 -179.5(3) . . . . ?
C18 C13 C14 C15 2.1(5) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C15 C16 C17 C18 1.6(6) . . . . ?
C16 C17 C18 C19 179.1(4) . . . . ?
C16 C17 C18 C13 0.2(6) . . . . ?
C12 C13 C18 C17 179.5(3) . . . . ?
C14 C13 C18 C17 -2.0(5) . . . . ?
C12 C13 C18 C19 0.5(5) . . . . ?
C14 C13 C18 C19 179.0(3) . . . . ?
C17 C18 C19 C20 179.0(4) . . . . ?
C13 C18 C19 C20 -2.1(5) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C13 C12 C21 C20 -4.5(5) . . . . ?
C11 C12 C21 C20 171.2(3) . . . . ?
C13 C12 C21 P1 166.9(2) . . . . ?
C11 C12 C21 P1 -17.4(4) . . . . ?
C19 C20 C21 C12 3.0(5) . . . . ?
C19 C20 C21 P1 -168.3(3) . . . . ?
C12 C21 P1 C28 68.1(3) . . . . ?
C20 C21 P1 C28 -120.6(3) . . . . ?
C12 C21 P1 C22 176.8(3) . . . . ?
C20 C21 P1 C22 -11.9(3) . . . . ?
C12 C21 P1 Pd1 -52.4(3) . . . . ?
C20 C21 P1 Pd1 118.9(3) . . . . ?
C34 Pd1 P1 C28 138.54(16) . . . . ?
N3 Pd1 P1 C28 -135.7(2) . . . . ?
N1 Pd1 P1 C28 -39.96(15) . . . . ?
C34 Pd1 P1 C22 -2.17(18) . . . . ?
N3 Pd1 P1 C22 83.6(3) . . . . ?
N1 Pd1 P1 C22 179.33(16) . . . . ?
C34 Pd1 P1 C21 -111.70(14) . . . . ?
N3 Pd1 P1 C21 -26.0(2) . . . . ?
N1 Pd1 P1 C21 69.79(12) . . . . ?
C28 P1 C22 C27 10.1(3) . . . . ?
C21 P1 C22 C27 -101.1(3) . . . . ?
Pd1 P1 C22 C27 155.3(2) . . . . ?
C28 P1 C22 C23 -176.9(3) . . . . ?
C21 P1 C22 C23 71.8(3) . . . . ?
Pd1 P1 C22 C23 -31.7(3) . . . . ?
C27 C22 C23 C24 2.2(5) . . . . ?
P1 C22 C23 C24 -170.9(3) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
C23 C24 C25 C26 -2.9(6) . . . . ?
C24 C25 C26 C27 2.8(6) . . . . ?
C25 C26 C27 C22 -0.2(6) . . . . ?
C23 C22 C27 C26 -2.3(5) . . . . ?
P1 C22 C27 C26 170.6(3) . . . . ?
C22 P1 C28 C33 84.5(3) . . . . ?
C21 P1 C28 C33 -166.0(3) . . . . ?
Pd1 P1 C28 C33 -65.1(3) . . . . ?
C22 P1 C28 C29 -92.8(3) . . . . ?
C21 P1 C28 C29 16.7(3) . . . . ?
Pd1 P1 C28 C29 117.6(3) . . . . ?
C33 C28 C29 C30 1.6(5) . . . . ?
P1 C28 C29 C30 178.9(3) . . . . ?
C28 C29 C30 C31 -1.6(5) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C30 C31 C32 C33 1.9(6) . . . . ?
C29 C28 C33 C32 0.2(5) . . . . ?
P1 C28 C33 C32 -177.2(3) . . . . ?
C31 C32 C33 C28 -1.9(5) . . . . ?
N3 Pd1 C34 C43 -21.5(2) . . . . ?
N1 Pd1 C34 C43 -92(4) . . . . ?
P1 Pd1 C34 C43 137.4(2) . . . . ?
N3 Pd1 C34 C35 152.2(3) . . . . ?
N1 Pd1 C34 C35 81(4) . . . . ?
P1 Pd1 C34 C35 -48.9(3) . . . . ?
C43 C34 C35 C36 -3.3(5) . . . . ?
Pd1 C34 C35 C36 -176.7(3) . . . . ?
C34 C35 C36 C37 0.5(6) . . . . ?
C35 C36 C37 C38 -177.7(4) . . . . ?
C35 C36 C37 C42 2.6(5) . . . . ?
C36 C37 C38 C39 -178.1(4) . . . . ?
C42 C37 C38 C39 1.5(5) . . . . ?
C37 C38 C39 C40 -0.8(6) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C39 C40 C41 C42 1.3(6) . . . . ?
C40 C41 C42 C43 -178.7(3) . . . . ?
C40 C41 C42 C37 -0.5(5) . . . . ?
C38 C37 C42 C41 -0.8(5) . . . . ?
C36 C37 C42 C41 178.8(3) . . . . ?
C38 C37 C42 C43 177.5(3) . . . . ?
C36 C37 C42 C43 -2.9(5) . . . . ?
C35 C34 C43 C42 3.0(5) . . . . ?
Pd1 C34 C43 C42 177.2(3) . . . . ?
C35 C34 C43 C44 -176.3(3) . . . . ?
Pd1 C34 C43 C44 -2.0(4) . . . . ?
C41 C42 C43 C34 178.4(3) . . . . ?
C37 C42 C43 C34 0.1(5) . . . . ?
C41 C42 C43 C44 -2.4(5) . . . . ?
C37 C42 C43 C44 179.4(3) . . . . ?
C34 C43 C44 N3 35.6(4) . . . . ?
C42 C43 C44 N3 -143.7(3) . . . . ?
C34 C43 C44 C45 -87.4(4) . . . . ?
C42 C43 C44 C45 93.3(4) . . . . ?
C43 C44 N3 C46 71.4(3) . . . . ?
C45 C44 N3 C46 -167.5(3) . . . . ?
C43 C44 N3 C47 -170.2(3) . . . . ?
C45 C44 N3 C47 -49.1(4) . . . . ?
C43 C44 N3 Pd1 -48.4(3) . . . . ?
C45 C44 N3 Pd1 72.7(3) . . . . ?
C34 Pd1 N3 C46 -77.5(2) . . . . ?
N1 Pd1 N3 C46 100.6(2) . . . . ?
P1 Pd1 N3 C46 -166.86(18) . . . . ?
C34 Pd1 N3 C47 159.3(3) . . . . ?
N1 Pd1 N3 C47 -22.5(3) . . . . ?
P1 Pd1 N3 C47 70.0(3) . . . . ?
C34 Pd1 N3 C44 39.1(2) . . . . ?
N1 Pd1 N3 C44 -142.7(2) . . . . ?
P1 Pd1 N3 C44 -50.2(3) . . . . ?
C81 Pd2 N4 C58 -155.4(9) . . . . ?
N6 Pd2 N4 C58 105.9(3) . . . . ?
P2 Pd2 N4 C58 -48.9(2) . . . . ?
C81 Pd2 N4 C48 4.6(11) . . . . ?
N6 Pd2 N4 C48 -94.1(3) . . . . ?
P2 Pd2 N4 C48 111.2(2) . . . . ?
C58 N4 C48 N5 3.6(5) . . . . ?
Pd2 N4 C48 N5 -156.3(3) . . . . ?
C58 N4 C48 C49 -174.8(3) . . . . ?
Pd2 N4 C48 C49 25.2(4) . . . . ?
N5 C48 C49 C51 105.9(4) . . . . ?
N4 C48 C49 C51 -75.5(5) . . . . ?
N5 C48 C49 C50 -21.0(5) . . . . ?
N4 C48 C49 C50 157.6(3) . . . . ?
N4 C48 N5 C52 -1.4(5) . . . . ?
C49 C48 N5 C52 177.0(3) . . . . ?
C48 N5 C52 C57 -3.0(5) . . . . ?
C48 N5 C52 C53 173.6(3) . . . . ?
N5 C52 C53 C54 -175.9(3) . . . . ?
C57 C52 C53 C54 0.7(5) . . . . ?
C52 C53 C54 C55 -1.7(6) . . . . ?
C52 C53 C54 Cl2 177.1(3) . . . . ?
C53 C54 C55 C56 1.1(6) . . . . ?
Cl2 C54 C55 C56 -177.7(3) . . . . ?
C54 C55 C56 C57 0.6(6) . . . . ?
N5 C52 C57 C56 177.3(3) . . . . ?
C53 C52 C57 C56 0.8(5) . . . . ?
N5 C52 C57 C58 4.8(5) . . . . ?
C53 C52 C57 C58 -171.7(3) . . . . ?
C55 C56 C57 C52 -1.5(5) . . . . ?
C55 C56 C57 C58 170.4(3) . . . . ?
C48 N4 C58 C57 -1.4(5) . . . . ?
Pd2 N4 C58 C57 159.3(2) . . . . ?
C48 N4 C58 C59 -173.7(3) . . . . ?
Pd2 N4 C58 C59 -13.1(4) . . . . ?
C52 C57 C58 N4 -2.5(5) . . . . ?
C56 C57 C58 N4 -174.6(3) . . . . ?
C52 C57 C58 C59 169.6(3) . . . . ?
C56 C57 C58 C59 -2.5(5) . . . . ?
N4 C58 C59 C68 62.6(4) . . . . ?
C57 C58 C59 C68 -109.7(4) . . . . ?
N4 C58 C59 C60 -120.2(3) . . . . ?
C57 C58 C59 C60 67.5(4) . . . . ?
C68 C59 C60 C65 4.3(5) . . . . ?
C58 C59 C60 C65 -172.9(3) . . . . ?
C68 C59 C60 C61 -171.1(3) . . . . ?
C58 C59 C60 C61 11.7(5) . . . . ?
C59 C60 C61 C62 175.0(3) . . . . ?
C65 C60 C61 C62 -0.5(5) . . . . ?
C60 C61 C62 C63 2.3(6) . . . . ?
C61 C62 C63 C64 -2.1(6) . . . . ?
C62 C63 C64 C65 0.1(6) . . . . ?
C63 C64 C65 C66 -176.6(3) . . . . ?
C63 C64 C65 C60 1.6(5) . . . . ?
C59 C60 C65 C66 1.2(5) . . . . ?
C61 C60 C65 C66 176.8(3) . . . . ?
C59 C60 C65 C64 -177.1(3) . . . . ?
C61 C60 C65 C64 -1.4(5) . . . . ?
C64 C65 C66 C67 173.4(3) . . . . ?
C60 C65 C66 C67 -4.8(5) . . . . ?
C65 C66 C67 C68 3.0(5) . . . . ?
C60 C59 C68 C67 -6.2(5) . . . . ?
C58 C59 C68 C67 171.0(3) . . . . ?
C60 C59 C68 P2 164.5(2) . . . . ?
C58 C59 C68 P2 -18.3(4) . . . . ?
C66 C67 C68 C59 2.6(5) . . . . ?
C66 C67 C68 P2 -167.7(3) . . . . ?
C59 C68 P2 C69 -176.9(2) . . . . ?
C67 C68 P2 C69 -6.5(3) . . . . ?
C59 C68 P2 C75 69.6(3) . . . . ?
C67 C68 P2 C75 -120.0(3) . . . . ?
C59 C68 P2 Pd2 -51.7(2) . . . . ?
C67 C68 P2 Pd2 118.8(3) . . . . ?
C81 Pd2 P2 C69 -4.27(18) . . . . ?
N6 Pd2 P2 C69 84.4(2) . . . . ?
N4 Pd2 P2 C69 -176.87(16) . . . . ?
C81 Pd2 P2 C75 133.88(16) . . . . ?
N6 Pd2 P2 C75 -137.4(2) . . . . ?
N4 Pd2 P2 C75 -38.72(15) . . . . ?
C81 Pd2 P2 C68 -118.19(14) . . . . ?
N6 Pd2 P2 C68 -29.5(2) . . . . ?
N4 Pd2 P2 C68 69.21(13) . . . . ?
C75 P2 C69 C70 172.9(3) . . . . ?
C68 P2 C69 C70 60.7(3) . . . . ?
Pd2 P2 C69 C70 -44.4(3) . . . . ?
C75 P2 C69 C74 -11.8(3) . . . . ?
C68 P2 C69 C74 -124.0(3) . . . . ?
Pd2 P2 C69 C74 130.9(3) . . . . ?
C74 C69 C70 C71 2.1(5) . . . . ?
P2 C69 C70 C71 177.6(3) . . . . ?
C69 C70 C71 C72 -3.7(6) . . . . ?
C70 C71 C72 C73 2.5(6) . . . . ?
C71 C72 C73 C74 0.1(6) . . . . ?
C72 C73 C74 C69 -1.6(6) . . . . ?
C70 C69 C74 C73 0.5(5) . . . . ?
P2 C69 C74 C73 -174.9(3) . . . . ?
C69 P2 C75 C80 92.3(3) . . . . ?
C68 P2 C75 C80 -152.5(3) . . . . ?
Pd2 P2 C75 C80 -51.6(3) . . . . ?
C69 P2 C75 C76 -93.0(3) . . . . ?
C68 P2 C75 C76 22.2(3) . . . . ?
Pd2 P2 C75 C76 123.1(3) . . . . ?
C80 C75 C76 C77 1.9(5) . . . . ?
P2 C75 C76 C77 -172.8(3) . . . . ?
C75 C76 C77 C78 -2.2(5) . . . . ?
C76 C77 C78 C79 0.9(5) . . . . ?
C77 C78 C79 C80 0.7(5) . . . . ?
C76 C75 C80 C79 -0.2(5) . . . . ?
P2 C75 C80 C79 174.6(3) . . . . ?
C78 C79 C80 C75 -1.1(5) . . . . ?
N6 Pd2 C81 C90 -14.5(3) . . . . ?
N4 Pd2 C81 C90 -114.4(9) . . . . ?
P2 Pd2 C81 C90 140.0(2) . . . . ?
N6 Pd2 C81 C82 155.1(3) . . . . ?
N4 Pd2 C81 C82 55.2(11) . . . . ?
P2 Pd2 C81 C82 -50.4(3) . . . . ?
C90 C81 C82 C83 0.5(5) . . . . ?
Pd2 C81 C82 C83 -168.5(3) . . . . ?
C81 C82 C83 C84 -0.1(6) . . . . ?
C82 C83 C84 C85 -179.9(4) . . . . ?
C82 C83 C84 C89 0.2(6) . . . . ?
C83 C84 C85 C86 178.9(4) . . . . ?
C89 C84 C85 C86 -1.3(6) . . . . ?
C84 C85 C86 C87 1.7(6) . . . . ?
C85 C86 C87 C88 -0.9(7) . . . . ?
C86 C87 C88 C89 -0.4(6) . . . . ?
C87 C88 C89 C84 0.8(6) . . . . ?
C87 C88 C89 C90 -178.5(4) . . . . ?
C83 C84 C89 C88 179.8(4) . . . . ?
C85 C84 C89 C88 0.0(5) . . . . ?
C83 C84 C89 C90 -0.8(5) . . . . ?
C85 C84 C89 C90 179.4(3) . . . . ?
C82 C81 C90 C89 -1.1(5) . . . . ?
Pd2 C81 C90 C89 169.3(3) . . . . ?
C82 C81 C90 C91 179.7(3) . . . . ?
Pd2 C81 C90 C91 -10.0(4) . . . . ?
C88 C89 C90 C81 -179.5(3) . . . . ?
C84 C89 C90 C81 1.2(5) . . . . ?
C88 C89 C90 C91 -0.3(6) . . . . ?
C84 C89 C90 C91 -179.6(3) . . . . ?
C81 C90 C91 N6 39.3(4) . . . . ?
C89 C90 C91 N6 -139.9(3) . . . . ?
C81 C90 C91 C92 -82.6(4) . . . . ?
C89 C90 C91 C92 98.2(4) . . . . ?
C90 C91 N6 C94 74.9(4) . . . . ?
C92 C91 N6 C94 -165.1(3) . . . . ?
C90 C91 N6 C93 -167.7(3) . . . . ?
C92 C91 N6 C93 -47.8(4) . . . . ?
C90 C91 N6 Pd2 -46.3(3) . . . . ?
C92 C91 N6 Pd2 73.7(3) . . . . ?
C81 Pd2 N6 C94 -82.3(3) . . . . ?
N4 Pd2 N6 C94 90.1(3) . . . . ?
P2 Pd2 N6 C94 -175.0(2) . . . . ?
C81 Pd2 N6 C93 155.0(3) . . . . ?
N4 Pd2 N6 C93 -32.6(3) . . . . ?
P2 Pd2 N6 C93 62.3(3) . . . . ?
C81 Pd2 N6 C91 34.6(2) . . . . ?
N4 Pd2 N6 C91 -153.1(2) . . . . ?
P2 Pd2 N6 C91 -58.2(3) . . . . ?
