#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:13:46 +0300 (Fri, 05 May 2023) $
#$Revision: 283295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712151.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_7712151
loop_
_publ_author_name
'Kudo, Eiji'
'Oba, Yuki'
'Yamamoto, Koji'
'Murahashi, Tetsuro'
_publ_section_title
;
 Di- and trinuclear sandwich complexes of a cross-conjugated fulvene.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1568
_journal_page_last               1573
_journal_paper_doi               10.1039/d2dt03521a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C40 H34 N2 Pd3, 2(B F4), C H3 N O2, C3.5 H3.5'
_chemical_formula_sum            'C44.5 H40.5 B2 F8 N3 O2 Pd3'
_chemical_formula_weight         1142.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-02
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                116.090(4)
_cell_angle_beta                 97.842(3)
_cell_angle_gamma                110.6135(15)
_cell_formula_units_Z            2
_cell_length_a                   13.6501(7)
_cell_length_b                   13.9198(7)
_cell_length_c                   14.6715(6)
_cell_measurement_reflns_used    42667
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     2198.2(2)
_computing_cell_refinement       'RAPID AUTO (Rigaku, ????)'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO (Rigaku, ????)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         3.024
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             1129
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+2.8286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9349
_reflns_number_total             10046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03521a2.cif
_cod_data_source_block           shelxl_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7712149--7712153.cif.'
_cod_original_formula_sum        'C44.50 H40.50 B2 F8 N3 O2 Pd3'
_cod_database_code               7712151
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.747
_shelx_estimated_absorpt_t_min   0.683
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C43(H43), C44(H44)
3.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C45(H45A,H45B,
 H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.75033(2) 0.30216(2) 0.68765(2) 0.01903(8) Uani 1 1 d . . . . .
Pd2 Pd 0.72759(2) 0.22128(2) 0.80979(2) 0.01937(8) Uani 1 1 d . . . . .
Pd3 Pd 0.86968(2) 0.17351(2) 0.68748(2) 0.01918(8) Uani 1 1 d . . . . .
F1 F 0.5469(5) 0.1851(6) 1.3472(6) 0.179(3) Uani 1 1 d . . . . .
F2 F 0.5667(5) 0.2021(5) 1.2018(6) 0.166(3) Uani 1 1 d . . . . .
F3 F 0.5619(4) 0.3447(3) 1.3444(4) 0.1131(16) Uani 1 1 d . . . . .
F4 F 0.4103(4) 0.1668(4) 1.2380(4) 0.1224(18) Uani 1 1 d . . . . .
F5 F -0.0527(3) 0.3481(4) 1.2999(3) 0.0880(11) Uani 1 1 d . . . . .
F6 F -0.0723(2) 0.1682(2) 1.1730(2) 0.0571(7) Uani 1 1 d . . . . .
F7 F 0.0875(2) 0.3386(3) 1.2359(3) 0.0648(8) Uani 1 1 d . . . . .
F8 F -0.0723(3) 0.3040(2) 1.1286(2) 0.0571(7) Uani 1 1 d . . . . .
O1 O 0.5292(5) 0.6234(5) 1.4167(5) 0.121(2) Uani 1 1 d . . . . .
O2 O 0.3938(6) 0.5423(6) 1.2744(6) 0.117(2) Uani 1 1 d . . . . .
N1 N 0.7751(3) 0.3762(3) 0.5907(2) 0.0307(6) Uani 1 1 d . . . . .
N2 N 0.6995(3) 0.1526(3) 0.9101(3) 0.0334(7) Uani 1 1 d . . . . .
N3 N 0.4397(5) 0.5473(5) 1.3573(6) 0.0800(15) Uani 1 1 d . . . . .
C1 C 0.6194(3) 0.1298(3) 0.5524(3) 0.0233(6) Uani 1 1 d . . . . .
H1 H 0.631811 0.147082 0.497886 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5582(3) 0.1668(3) 0.6177(3) 0.0259(7) Uani 1 1 d . . . . .
H2 H 0.525664 0.216875 0.617370 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5529(3) 0.1163(3) 0.6854(3) 0.0263(7) Uani 1 1 d . . . . .
H3 H 0.513933 0.125166 0.735064 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6148(3) 0.0519(3) 0.6658(3) 0.0235(6) Uani 1 1 d . . . . .
H4 H 0.625136 0.010371 0.700121 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6611(2) 0.0600(3) 0.5823(2) 0.0207(6) Uani 1 1 d . . . . .
C6 C 0.7332(2) 0.0166(3) 0.5396(2) 0.0205(6) Uani 1 1 d . . . . .
C7 C 0.7879(3) -0.0384(3) 0.5801(2) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.8986(3) -0.0090(3) 0.5815(3) 0.0248(6) Uani 1 1 d . . . . .
H8 H 0.929114 0.034654 0.548894 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9630(3) -0.0429(3) 0.6296(3) 0.0311(7) Uani 1 1 d . . . . .
H9 H 1.037830 -0.020863 0.631321 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9193(4) -0.1087(4) 0.6752(3) 0.0394(9) Uani 1 1 d . . . . .
H10 H 0.963614 -0.131919 0.708387 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8084(4) -0.1410(4) 0.6720(4) 0.0418(9) Uani 1 1 d . . . . .
H11 H 0.778031 -0.187141 0.702543 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7432(3) -0.1073(3) 0.6257(3) 0.0306(7) Uani 1 1 d . . . . .
H12 H 0.668412 -0.130129 0.624323 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7479(3) 0.0131(3) 0.4382(3) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.7973(3) 0.1163(3) 0.4337(3) 0.0308(7) Uani 1 1 d . . . . .
H14 H 0.825345 0.193744 0.497007 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8058(4) 0.1068(4) 0.3367(3) 0.0386(9) Uani 1 1 d . . . . .
H15 H 0.838291 0.177244 0.333371 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7665(3) -0.0065(4) 0.2451(3) 0.0392(9) Uani 1 1 d . . . . .
H16 H 0.772416 -0.013469 0.178951 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7184(3) -0.1098(4) 0.2495(3) 0.0332(8) Uani 1 1 d . . . . .
H17 H 0.691570 -0.187139 0.186384 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7095(3) -0.1002(3) 0.3455(3) 0.0251(6) Uani 1 1 d . . . . .
H18 H 0.677077 -0.170935 0.348361 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9222(3) 0.4262(3) 0.7994(3) 0.0214(6) Uani 1 1 d . . . . .
H19 H 0.944325 0.439869 0.745738 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8548(3) 0.4683(3) 0.8533(2) 0.0234(6) Uani 1 1 d . . . . .
H20 H 0.825478 0.517116 0.843623 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8381(3) 0.4249(3) 0.9255(3) 0.0235(6) Uani 1 1 d . . . . .
H21 H 0.794320 0.439348 0.970146 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8957(3) 0.3586(3) 0.9199(2) 0.0216(6) Uani 1 1 d . . . . .
H22 H 0.897885 0.320941 0.960168 0.026 Uiso 1 1 calc R U . . .
C23 C 0.9529(2) 0.3566(3) 0.8408(2) 0.0190(6) Uani 1 1 d . . . . .
C24 C 1.0313(2) 0.3136(3) 0.8210(2) 0.0201(6) Uani 1 1 d . . . . .
C25 C 1.0670(3) 0.2618(3) 0.8814(2) 0.0220(6) Uani 1 1 d . . . . .
C26 C 0.9896(3) 0.1753(3) 0.8948(3) 0.0315(7) Uani 1 1 d . . . . .
H26 H 0.912004 0.145259 0.861445 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0247(4) 0.1330(4) 0.9560(3) 0.0409(9) Uani 1 1 d . . . . .
H27 H 0.971301 0.073616 0.963403 0.049 Uiso 1 1 calc R U . . .
C28 C 1.1369(4) 0.1771(4) 1.0060(3) 0.0441(10) Uani 1 1 d . . . . .
H28 H 1.160942 0.148976 1.048737 0.053 Uiso 1 1 calc R U . . .
C29 C 1.2148(3) 0.2626(4) 0.9939(3) 0.0380(8) Uani 1 1 d . . . . .
H29 H 1.292220 0.293446 1.028892 0.046 Uiso 1 1 calc R U . . .
C30 C 1.1802(3) 0.3030(3) 0.9311(3) 0.0267(7) Uani 1 1 d . . . . .
H30 H 1.234281 0.359801 0.921702 0.032 Uiso 1 1 calc R U . . .
C31 C 1.1104(2) 0.3587(3) 0.7697(2) 0.0206(6) Uani 1 1 d . . . . .
C32 C 1.1424(3) 0.2818(3) 0.6958(3) 0.0261(7) Uani 1 1 d . . . . .
H32 H 1.111744 0.199580 0.675642 0.031 Uiso 1 1 calc R U . . .
C33 C 1.2181(3) 0.3234(3) 0.6516(3) 0.0316(7) Uani 1 1 d . . . . .
H33 H 1.236484 0.269186 0.599035 0.038 Uiso 1 1 calc R U . . .
C34 C 1.2668(3) 0.4441(3) 0.6841(3) 0.0320(8) Uani 1 1 d . . . . .
H34 H 1.320820 0.473457 0.655842 0.038 Uiso 1 1 calc R U . . .
C35 C 1.2371(3) 0.5217(3) 0.7575(3) 0.0319(8) Uani 1 1 d . . . . .
H35 H 1.269783 0.604293 0.778788 0.038 Uiso 1 1 calc R U . . .
C36 C 1.1597(3) 0.4800(3) 0.8005(3) 0.0236(6) Uani 1 1 d . . . . .
H36 H 1.140002 0.534361 0.851399 0.028 Uiso 1 1 calc R U . . .
C37 C 0.8018(3) 0.4183(4) 0.5413(3) 0.0353(8) Uani 1 1 d . . . . .
C38 C 0.8353(5) 0.4724(6) 0.4787(5) 0.0711(16) Uani 1 1 d . . . . .
H38A H 0.878284 0.560226 0.527063 0.085 Uiso 1 1 calc R U . . .
H38B H 0.768807 0.452636 0.424907 0.085 Uiso 1 1 calc R U . . .
H38C H 0.881482 0.440959 0.441872 0.085 Uiso 1 1 calc R U . . .
C39 C 0.6858(3) 0.1110(4) 0.9621(3) 0.0366(8) Uani 1 1 d . . . . .
C40 C 0.6688(4) 0.0570(5) 1.0267(4) 0.0575(13) Uani 1 1 d . . . . .
H40A H 0.739638 0.064360 1.061859 0.069 Uiso 1 1 calc R U . . .
H40B H 0.614109 -0.028493 0.980136 0.069 Uiso 1 1 calc R U . . .
H40C H 0.640982 0.098459 1.081955 0.069 Uiso 1 1 calc R U . . .
C41 C 0.3749(6) 0.4498(6) 1.3727(7) 0.093(2) Uani 1 1 d . . . . .
H41A H 0.374311 0.484389 1.446856 0.111 Uiso 1 1 calc R U . . .
H41B H 0.408958 0.395911 1.359890 0.111 Uiso 1 1 calc R U . . .
H41C H 0.298186 0.404107 1.321588 0.111 Uiso 1 1 calc R U . . .
C42 C 0.5262(7) 0.4118(8) 0.9990(8) 0.112(3) Uani 1 1 d . . . . .
C43 C 0.5089(6) 0.4892(8) 1.0875(6) 0.101(3) Uani 1 1 d . . . . .
H43 H 0.515122 0.480646 1.148495 0.121 Uiso 1 1 calc R U . . .
C44 C 0.4840(8) 0.5752(9) 1.0909(8) 0.130(4) Uani 1 1 d . . . . .
H44 H 0.473379 0.626703 1.153155 0.156 Uiso 1 1 calc R U . . .
C45 C 0.5432(10) 0.3249(14) 0.9919(12) 0.094(5) Uani 0.5 1 d . . P . .
H45A H 0.601567 0.321232 0.960365 0.113 Uiso 0.5 1 calc R U P . .
H45B H 0.474118 0.248858 0.945716 0.113 Uiso 0.5 1 calc R U P . .
H45C H 0.566963 0.337683 1.064178 0.113 Uiso 0.5 1 calc R U P . .
B1 B 0.5226(6) 0.2260(6) 1.2823(7) 0.072(2) Uani 1 1 d . . . . .
B2 B -0.0267(4) 0.2901(4) 1.2094(4) 0.0399(10) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
Pd2 Pd1 Pd3 65.050(9) . . ?
N1 Pd1 Pd2 177.64(9) . . ?
N1 Pd1 Pd3 114.84(9) . . ?
N1 Pd1 C1 92.22(12) . . ?
N1 Pd1 C2 106.07(12) . . ?
N1 Pd1 C19 91.23(12) . . ?
N1 Pd1 C20 100.66(12) . . ?
C1 Pd1 Pd2 90.12(9) . . ?
C1 Pd1 Pd3 85.19(9) . . ?
C1 Pd1 C2 35.77(12) . . ?
C1 Pd1 C19 153.51(12) . . ?
C1 Pd1 C20 163.88(12) . . ?
C2 Pd1 Pd2 76.05(9) . . ?
C2 Pd1 Pd3 108.02(9) . . ?
C19 Pd1 Pd2 86.54(8) . . ?
C19 Pd1 Pd3 69.59(9) . . ?
C19 Pd1 C2 161.28(12) . . ?
C19 Pd1 C20 36.98(12) . . ?
C20 Pd1 Pd2 77.08(8) . . ?
C20 Pd1 Pd3 97.94(9) . . ?
C20 Pd1 C2 129.55(12) . . ?
Pd1 Pd2 Pd3 62.732(9) . . ?
N2 Pd2 Pd1 176.78(9) . . ?
N2 Pd2 Pd3 119.98(9) . . ?
N2 Pd2 C3 99.85(12) . . ?
N2 Pd2 C4 93.40(13) . . ?
N2 Pd2 C21 104.98(12) . . ?
N2 Pd2 C22 92.95(12) . . ?
C3 Pd2 Pd1 77.43(9) . . ?
C3 Pd2 Pd3 105.35(9) . . ?
C3 Pd2 C21 130.56(12) . . ?
C4 Pd2 Pd1 85.46(9) . . ?
C4 Pd2 Pd3 77.52(9) . . ?
C4 Pd2 C3 36.97(12) . . ?
C4 Pd2 C21 160.54(13) . . ?
C4 Pd2 C22 151.08(12) . . ?
C21 Pd2 Pd1 75.84(8) . . ?
C21 Pd2 Pd3 98.17(8) . . ?
C22 Pd2 Pd1 89.49(8) . . ?
C22 Pd2 Pd3 74.87(8) . . ?
C22 Pd2 C3 164.69(13) . . ?
C22 Pd2 C21 36.25(12) . . ?
Pd1 Pd3 Pd2 52.218(8) . . ?
C5 Pd3 Pd1 60.09(7) . . ?
C5 Pd3 Pd2 63.34(7) . . ?
C6 Pd3 Pd1 87.49(9) . . ?
C6 Pd3 Pd2 95.00(8) . . ?
C6 Pd3 C5 33.52(11) . . ?
C6 Pd3 C7 37.66(11) . . ?
C6 Pd3 C8 61.80(11) . . ?
C6 Pd3 C23 156.17(12) . . ?
C6 Pd3 C24 167.01(12) . . ?
C7 Pd3 Pd1 122.52(8) . . ?
C7 Pd3 Pd2 104.84(8) . . ?
C7 Pd3 C5 62.66(10) . . ?
C7 Pd3 C8 33.38(10) . . ?
C8 Pd3 Pd1 147.60(7) . . ?
C8 Pd3 Pd2 134.76(7) . . ?
C8 Pd3 C5 93.22(10) . . ?
C23 Pd3 Pd1 69.75(8) . . ?
C23 Pd3 Pd2 65.78(8) . . ?
C23 Pd3 C5 123.25(11) . . ?
C23 Pd3 C7 157.00(11) . . ?
C23 Pd3 C8 141.84(11) . . ?
C24 Pd3 Pd1 103.69(8) . . ?
C24 Pd3 Pd2 97.09(8) . . ?
C24 Pd3 C5 159.45(11) . . ?
C24 Pd3 C7 133.17(11) . . ?
C24 Pd3 C8 105.88(11) . . ?
C24 Pd3 C23 36.59(11) . . ?
C37 N1 Pd1 171.5(3) . . ?
C39 N2 Pd2 176.7(3) . . ?
O1 N3 O2 121.7(7) . . ?
O1 N3 C41 122.7(8) . . ?
O2 N3 C41 115.6(7) . . ?
Pd1 C1 H1 96.1 . . ?
C2 C1 Pd1 79.45(19) . . ?
C2 C1 H1 125.7 . . ?
C2 C1 C5 108.7(3) . . ?
C5 C1 Pd1 93.39(19) . . ?
C5 C1 H1 125.7 . . ?
Pd1 C2 H2 101.7 . . ?
C1 C2 Pd1 64.79(17) . . ?
C1 C2 H2 125.6 . . ?
C1 C2 C3 108.7(3) . . ?
C3 C2 Pd1 101.0(2) . . ?
C3 C2 H2 125.6 . . ?
Pd2 C3 H3 96.9 . . ?
C2 C3 Pd2 105.2(2) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 Pd2 66.27(18) . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 H3 125.6 . . ?
Pd2 C4 H4 90.5 . . ?
C3 C4 Pd2 76.77(19) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.2(3) . . ?
C5 C4 Pd2 102.67(19) . . ?
C5 C4 H4 125.9 . . ?
C1 C5 Pd3 113.4(2) . . ?
C1 C5 C4 105.5(3) . . ?
C4 C5 Pd3 101.31(19) . . ?
C6 C5 Pd3 59.42(16) . . ?
C6 C5 C1 124.4(3) . . ?
C6 C5 C4 130.0(3) . . ?
C5 C6 Pd3 87.06(18) . . ?
C5 C6 C7 124.6(3) . . ?
C5 C6 C13 118.9(3) . . ?
C7 C6 Pd3 77.08(17) . . ?
C7 C6 C13 116.2(3) . . ?
C13 C6 Pd3 112.9(2) . . ?
C6 C7 Pd3 65.27(16) . . ?
C8 C7 Pd3 80.35(18) . . ?
C8 C7 C6 115.6(3) . . ?
C8 C7 C12 118.3(3) . . ?
C12 C7 Pd3 119.1(2) . . ?
C12 C7 C6 125.8(3) . . ?
Pd3 C8 H8 81.6 . . ?
C7 C8 Pd3 66.26(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 Pd3 123.1(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C6 123.2(3) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 C6 117.4(3) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
Pd1 C19 H19 91.4 . . ?
C20 C19 Pd1 74.08(18) . . ?
C20 C19 H19 125.8 . . ?
C20 C19 C23 108.4(3) . . ?
C23 C19 Pd1 104.23(19) . . ?
C23 C19 H19 125.8 . . ?
Pd1 C20 H20 95.9 . . ?
C19 C20 Pd1 68.95(17) . . ?
C19 C20 H20 125.8 . . ?
C19 C20 C21 108.4(3) . . ?
C21 C20 Pd1 103.9(2) . . ?
C21 C20 H20 125.8 . . ?
Pd2 C21 H21 98.1 . . ?
C20 C21 Pd2 103.1(2) . . ?
C20 C21 H21 125.1 . . ?
C22 C21 Pd2 67.15(18) . . ?
C22 C21 C20 109.8(3) . . ?
C22 C21 H21 125.1 . . ?
Pd2 C22 H22 93.0 . . ?
C21 C22 Pd2 76.60(19) . . ?
C21 C22 H22 125.7 . . ?
C21 C22 C23 108.5(3) . . ?
C23 C22 Pd2 99.78(19) . . ?
C23 C22 H22 125.7 . . ?
C19 C23 Pd3 99.64(19) . . ?
C22 C23 Pd3 111.37(19) . . ?
C22 C23 C19 104.9(3) . . ?
C24 C23 Pd3 70.60(17) . . ?
C24 C23 C19 127.4(3) . . ?
C24 C23 C22 127.1(3) . . ?
C23 C24 Pd3 72.81(17) . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 C31 118.8(3) . . ?
C25 C24 Pd3 109.2(2) . . ?
C25 C24 C31 116.1(3) . . ?
C31 C24 Pd3 106.36(19) . . ?
C26 C25 C24 122.0(3) . . ?
C30 C25 C24 120.2(3) . . ?
C30 C25 C26 117.7(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(3) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C24 120.6(3) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 C24 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
N1 C37 C38 179.6(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 C40 179.1(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 117.9(10) . 2_667 ?
C45 C42 C43 123.9(12) . . ?
C45 C42 C44 118.0(14) . 2_667 ?
C42 C43 H43 118.4 . . ?
C44 C43 C42 123.2(9) . . ?
C44 C43 H43 118.4 . . ?
C42 C44 H44 120.5 2_667 . ?
C43 C44 C42 118.9(11) . 2_667 ?
C43 C44 H44 120.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F2 B1 F1 114.1(7) . . ?
F3 B1 F1 107.8(7) . . ?
F3 B1 F2 108.9(5) . . ?
F3 B1 F4 112.6(6) . . ?
F4 B1 F1 104.4(5) . . ?
F4 B1 F2 109.2(7) . . ?
F6 B2 F5 109.1(4) . . ?
F6 B2 F8 108.9(4) . . ?
F7 B2 F5 109.7(4) . . ?
F7 B2 F6 109.9(4) . . ?
F7 B2 F8 110.1(4) . . ?
F8 B2 F5 109.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 2.5010(3) . ?
Pd1 Pd3 2.8128(3) . ?
Pd1 N1 2.092(3) . ?
Pd1 C1 2.171(3) . ?
Pd1 C2 2.359(3) . ?
Pd1 C19 2.187(3) . ?
Pd1 C20 2.253(3) . ?
Pd2 Pd3 2.8691(3) . ?
Pd2 N2 2.089(3) . ?
Pd2 C3 2.273(3) . ?
Pd2 C4 2.137(3) . ?
Pd2 C21 2.291(3) . ?
Pd2 C22 2.171(3) . ?
Pd3 C5 2.545(3) . ?
Pd3 C6 2.194(3) . ?
Pd3 C7 2.354(3) . ?
Pd3 C8 2.535(3) . ?
Pd3 C23 2.251(3) . ?
Pd3 C24 2.223(3) . ?
F1 B1 1.366(10) . ?
F2 B1 1.362(8) . ?
F3 B1 1.330(8) . ?
F4 B1 1.349(8) . ?
F5 B2 1.388(6) . ?
F6 B2 1.385(5) . ?
F7 B2 1.378(6) . ?
F8 B2 1.385(5) . ?
O1 N3 1.166(8) . ?
O2 N3 1.249(8) . ?
N1 C37 1.138(5) . ?
N2 C39 1.141(5) . ?
N3 C41 1.468(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.403(5) . ?
C1 C5 1.469(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.444(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.482(4) . ?
C5 C6 1.407(4) . ?
C6 C7 1.475(4) . ?
C6 C13 1.509(4) . ?
C7 C8 1.415(4) . ?
C7 C12 1.416(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(5) . ?
C13 C18 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.409(5) . ?
C19 C23 1.488(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.439(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.481(4) . ?
C23 C24 1.405(4) . ?
C24 C25 1.495(4) . ?
C24 C31 1.511(4) . ?
C25 C26 1.405(5) . ?
C25 C30 1.396(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(5) . ?
C31 C36 1.398(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.449(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.442(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.390(14) . ?
C42 C44 1.403(12) 2_667 ?
C42 C45 1.274(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.338(14) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 C1 C2 C3 -93.6(2) . . . . ?
Pd1 C1 C5 Pd3 -26.8(2) . . . . ?
Pd1 C1 C5 C4 83.2(2) . . . . ?
Pd1 C1 C5 C6 -94.7(3) . . . . ?
Pd1 C2 C3 Pd2 5.2(2) . . . . ?
Pd1 C2 C3 C4 -64.4(3) . . . . ?
Pd1 C19 C20 C21 98.2(2) . . . . ?
Pd1 C19 C23 Pd3 39.31(18) . . . . ?
Pd1 C19 C23 C22 -76.0(2) . . . . ?
Pd1 C19 C23 C24 112.2(3) . . . . ?
Pd1 C20 C21 Pd2 3.3(2) . . . . ?
Pd1 C20 C21 C22 73.4(3) . . . . ?
Pd2 C3 C4 C5 -99.2(2) . . . . ?
Pd2 C4 C5 Pd3 36.68(19) . . . . ?
Pd2 C4 C5 C1 -81.7(2) . . . . ?
Pd2 C4 C5 C6 96.0(3) . . . . ?
Pd2 C21 C22 C23 96.0(2) . . . . ?
Pd2 C22 C23 Pd3 -28.7(2) . . . . ?
Pd2 C22 C23 C19 78.2(2) . . . . ?
Pd2 C22 C23 C24 -110.0(3) . . . . ?
Pd3 C5 C6 C7 72.1(3) . . . . ?
Pd3 C5 C6 C13 -114.6(3) . . . . ?
Pd3 C6 C7 C8 -64.8(2) . . . . ?
Pd3 C6 C7 C12 109.1(3) . . . . ?
Pd3 C6 C13 C14 -34.1(4) . . . . ?
Pd3 C6 C13 C18 146.0(2) . . . . ?
Pd3 C7 C8 C9 115.6(3) . . . . ?
Pd3 C7 C12 C11 -93.1(4) . . . . ?
Pd3 C8 C9 C10 81.7(4) . . . . ?
Pd3 C23 C24 C25 -102.4(3) . . . . ?
Pd3 C23 C24 C31 99.6(3) . . . . ?
Pd3 C24 C25 C26 -33.4(4) . . . . ?
Pd3 C24 C25 C30 149.6(3) . . . . ?
Pd3 C24 C31 C32 -64.6(3) . . . . ?
Pd3 C24 C31 C36 120.1(3) . . . . ?
C1 C2 C3 Pd2 72.1(3) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C1 C5 C6 Pd3 98.8(3) . . . . ?
C1 C5 C6 C7 170.9(3) . . . . ?
C1 C5 C6 C13 -15.8(4) . . . . ?
C2 C1 C5 Pd3 -106.8(2) . . . . ?
C2 C1 C5 C4 3.2(3) . . . . ?
C2 C1 C5 C6 -174.7(3) . . . . ?
C2 C3 C4 Pd2 98.8(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 Pd3 116.7(2) . . . . ?
C3 C4 C5 C1 -1.7(3) . . . . ?
C3 C4 C5 C6 176.1(3) . . . . ?
C4 C5 C6 Pd3 -78.5(3) . . . . ?
C4 C5 C6 C7 -6.4(5) . . . . ?
C4 C5 C6 C13 166.8(3) . . . . ?
C5 C1 C2 Pd1 90.0(2) . . . . ?
C5 C1 C2 C3 -3.5(3) . . . . ?
C5 C6 C7 Pd3 -77.2(3) . . . . ?
C5 C6 C7 C8 -142.0(3) . . . . ?
C5 C6 C7 C12 32.0(5) . . . . ?
C5 C6 C13 C14 65.7(4) . . . . ?
C5 C6 C13 C18 -114.3(3) . . . . ?
C6 C7 C8 Pd3 56.5(2) . . . . ?
C6 C7 C8 C9 172.1(3) . . . . ?
C6 C7 C12 C11 -172.2(3) . . . . ?
C6 C13 C14 C15 -178.3(3) . . . . ?
C6 C13 C18 C17 178.7(3) . . . . ?
C7 C6 C13 C14 -120.5(4) . . . . ?
C7 C6 C13 C18 59.6(4) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C8 C7 C12 C11 1.6(5) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C12 C7 C8 Pd3 -117.9(3) . . . . ?
C12 C7 C8 C9 -2.3(5) . . . . ?
C13 C6 C7 Pd3 109.4(2) . . . . ?
C13 C6 C7 C8 44.6(4) . . . . ?
C13 C6 C7 C12 -141.5(3) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C14 C13 C18 C17 -1.3(5) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C18 C13 C14 C15 1.6(5) . . . . ?
C19 C20 C21 Pd2 -68.8(3) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C19 C23 C24 Pd3 -87.4(3) . . . . ?
C19 C23 C24 C25 170.2(3) . . . . ?
C19 C23 C24 C31 12.2(5) . . . . ?
C20 C19 C23 Pd3 117.0(2) . . . . ?
C20 C19 C23 C22 1.6(3) . . . . ?
C20 C19 C23 C24 -170.2(3) . . . . ?
C20 C21 C22 Pd2 -96.3(2) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 Pd3 -107.7(2) . . . . ?
C21 C22 C23 C19 -0.8(3) . . . . ?
C21 C22 C23 C24 171.0(3) . . . . ?
C22 C23 C24 Pd3 102.6(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C22 C23 C24 C31 -157.8(3) . . . . ?
C23 C19 C20 Pd1 -100.1(2) . . . . ?
C23 C19 C20 C21 -1.8(3) . . . . ?
C23 C24 C25 C26 47.8(4) . . . . ?
C23 C24 C25 C30 -129.2(3) . . . . ?
C23 C24 C31 C32 -143.7(3) . . . . ?
C23 C24 C31 C36 41.1(4) . . . . ?
C24 C25 C26 C27 -176.6(3) . . . . ?
C24 C25 C30 C29 175.3(3) . . . . ?
C24 C31 C32 C33 -177.5(3) . . . . ?
C24 C31 C36 C35 176.2(3) . . . . ?
C25 C24 C31 C32 57.1(4) . . . . ?
C25 C24 C31 C36 -118.2(3) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C25 C30 C29 -1.8(5) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
C28 C29 C30 C25 1.9(6) . . . . ?
C30 C25 C26 C27 0.4(5) . . . . ?
C31 C24 C25 C26 -153.5(3) . . . . ?
C31 C24 C25 C30 29.5(4) . . . . ?
C31 C32 C33 C34 2.8(5) . . . . ?
C32 C31 C36 C35 0.8(5) . . . . ?
C32 C33 C34 C35 -2.3(6) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C36 C31 C32 C33 -2.1(5) . . . . ?
C42 C43 C44 C42 0.5(13) . . . 2_667 ?
C44 C42 C43 C44 -0.5(13) 2_667 . . . ?
C45 C42 C43 C44 -175.5(10) . . . . ?
