#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:50:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178703 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/14/4081403.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_4081403
loop_
_publ_author_name
'Dai, Wei'
'Chalkley, Matthew J.'
'Brudvig, Gary W.'
'Hazari, Nilay'
'Melvin, Patrick R.'
'Pokhrel, Ravi'
'Takase, Michael K.'
_publ_section_title
;
 Synthesis and Properties of NHC-Supported Palladium(I) Dimers with
 Bridging Allyl, Cyclopentadienyl, and Indenyl Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5114
_journal_paper_doi               10.1021/om400687m
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C84 H116 N4 O4 Pd2'
_chemical_formula_weight         1458.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.710(7)
_cell_angle_beta                 103.424(7)
_cell_angle_gamma                105.598(7)
_cell_formula_units_Z            1
_cell_length_a                   10.6789(2)
_cell_length_b                   14.1144(3)
_cell_length_c                   14.2052(10)
_cell_measurement_reflns_used    45919
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.5
_cell_volume                     1860.7(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61950
_diffrn_reflns_theta_full        65.98
_diffrn_reflns_theta_max         65.98
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    4.296
_exptl_absorpt_correction_T_max  0.6733
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0611
_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)+(0.0864P)²+3.7467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                5608
_reflns_number_total             6391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400687m_si_002.cif
_cod_data_source_block           '_CpInd'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081403
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2000(8) 0.0074(7) 0.0158(7) 0.0303(16) Uani 0.50 1 d PDU . -1
H1 H 0.239(9) -0.015(8) -0.041(5) 0.036 Uiso 0.50 1 d PD A -1
C2 C 0.181(2) -0.0403(13) 0.0915(11) 0.035(2) Uani 0.50 1 d PDU . -1
H2 H 0.195(11) -0.107(5) 0.091(9) 0.042 Uiso 0.50 1 d PD B -1
C3 C 0.2004(11) 0.0442(8) 0.1829(8) 0.037(2) Uani 0.50 1 d PDU . -1
H3 H 0.1952 0.0379 0.2469 0.045 Uiso 0.50 1 calc PR . -1
C4 C 0.2283(10) 0.1375(8) 0.1642(8) 0.0356(19) Uani 0.50 1 d PDU . -1
H4 H 0.2470 0.2051 0.2146 0.043 Uiso 0.50 1 calc PR . -1
C5 C 0.2255(16) 0.1189(11) 0.0603(8) 0.0357(19) Uani 0.50 1 d PDU . -1
H5 H 0.284(9) 0.177(6) 0.046(8) 0.043 Uiso 0.50 1 d PD C -1
C11 C -0.1779(12) -0.0702(9) -0.1463(9) 0.0369(19) Uani 0.50 1 d PDU . -2
H11 H -0.172(11) -0.106(8) -0.216(4) 0.044 Uiso 0.50 1 d PD D -2
C12 C -0.2454(16) -0.1355(11) -0.0989(9) 0.0357(19) Uani 0.50 1 d PDU . -2
H12 H -0.285(10) -0.214(2) -0.134(8) 0.043 Uiso 0.50 1 d PD E -2
C13 C -0.3233(10) -0.0829(8) -0.0479(8) 0.0401(17) Uani 0.50 1 d PDU . -2
C14 C -0.4174(10) -0.1160(8) 0.0001(8) 0.046(2) Uani 0.50 1 d PDU . -2
H14 H -0.4334 -0.1822 0.0084 0.055 Uiso 0.50 1 calc PR . -2
C15 C -0.4875(12) -0.0516(9) 0.0358(10) 0.050(2) Uani 0.50 1 d PDU . -2
H15 H -0.5543 -0.0747 0.0663 0.060 Uiso 0.50 1 calc PR . -2
C16 C -0.4598(12) 0.0476(9) 0.0268(10) 0.050(2) Uani 0.50 1 d PDU . -2
H16 H -0.5058 0.0925 0.0535 0.061 Uiso 0.50 1 calc PR . -2
C17 C -0.3659(10) 0.0809(8) -0.0207(8) 0.0439(19) Uani 0.50 1 d PDU . -2
H17 H -0.3473 0.1483 -0.0265 0.053 Uiso 0.50 1 calc PR . -2
C18 C -0.2995(9) 0.0149(7) -0.0595(8) 0.0393(17) Uani 0.50 1 d PDU . -2
C19 C -0.206(2) 0.0252(13) -0.1178(12) 0.035(2) Uani 0.50 1 d PDU . -2
H19 H -0.190(11) 0.085(6) -0.144(8) 0.042 Uiso 0.50 1 d PD F -2
Pd1 Pd -0.02627(4) -0.09270(3) 0.01374(3) 0.03972(16) Uani 1 1 d . . .
C21 C -0.0750(5) -0.2336(4) 0.0366(4) 0.0380(11) Uani 1 1 d . . .
N1 N -0.0528(4) -0.2460(3) 0.1311(3) 0.0339(8) Uani 1 1 d . . .
C31 C 0.0292(5) -0.1663(4) 0.2324(3) 0.0350(10) Uani 1 1 d . . .
C32 C -0.0235(5) -0.0918(4) 0.2804(4) 0.0370(10) Uani 1 1 d . . .
C37 C -0.1618(5) -0.0903(4) 0.2241(4) 0.0447(11) Uani 1 1 d U . .
H37 H -0.1729 -0.1098 0.1484 0.054 Uiso 0.807(18) 1 calc PR G 1
H37A H -0.1963 -0.1429 0.1509 0.054 Uiso 0.193(18) 1 calc PR G 2
C38 C -0.1770(10) 0.0146(8) 0.2624(8) 0.062(3) Uani 0.807(18) 1 d PU . 1
H38A H -0.2685 0.0095 0.2230 0.093 Uiso 0.807(18) 1 calc PR G 1
H38B H -0.1059 0.0678 0.2528 0.093 Uiso 0.807(18) 1 calc PR G 1
H38C H -0.1664 0.0353 0.3367 0.093 Uiso 0.807(18) 1 calc PR G 1
C39 C -0.2780(9) -0.1777(10) 0.2352(9) 0.067(3) Uani 0.807(18) 1 d PU . 1
H39A H -0.2670 -0.2462 0.2098 0.100 Uiso 0.807(18) 1 calc PR G 1
H39B H -0.3686 -0.1826 0.1941 0.100 Uiso 0.807(18) 1 calc PR G 1
H39C H -0.2710 -0.1588 0.3088 0.100 Uiso 0.807(18) 1 calc PR G 1
C38A C -0.137(3) 0.034(2) 0.220(3) 0.044(7) Uani 0.193(18) 1 d PU . 2
H38D H -0.0635 0.0532 0.1911 0.066 Uiso 0.193(18) 1 calc PR G 2
H38E H -0.1110 0.0859 0.2908 0.066 Uiso 0.193(18) 1 calc PR G 2
H38F H -0.2228 0.0339 0.1759 0.066 Uiso 0.193(18) 1 calc PR G 2
C39A C -0.274(3) -0.110(3) 0.269(2) 0.049(7) Uani 0.193(18) 1 d PU . 2
H39D H -0.3562 -0.1061 0.2253 0.073 Uiso 0.193(18) 1 calc PR G 2
H39E H -0.2437 -0.0563 0.3397 0.073 Uiso 0.193(18) 1 calc PR G 2
H39F H -0.2952 -0.1806 0.2731 0.073 Uiso 0.193(18) 1 calc PR G 2
C33 C 0.0578(6) -0.0187(4) 0.3804(4) 0.0432(12) Uani 1 1 d . . .
H33 H 0.0254 0.0329 0.4151 0.052 Uiso 1 1 calc R . .
C34 C 0.1838(6) -0.0196(4) 0.4298(4) 0.0469(12) Uani 1 1 d . . .
H34 H 0.2370 0.0310 0.4982 0.056 Uiso 1 1 calc R . .
C35 C 0.2344(6) -0.0938(4) 0.3811(4) 0.0435(12) Uani 1 1 d . . .
H35 H 0.3220 -0.0934 0.4162 0.052 Uiso 1 1 calc R . .
C36 C 0.1577(5) -0.1685(4) 0.2815(4) 0.0373(10) Uani 1 1 d . . .
C40 C 0.2165(6) -0.2491(4) 0.2293(4) 0.0425(11) Uani 1 1 d . . .
H40 H 0.1585 -0.2852 0.1538 0.051 Uiso 1 1 calc R . .
C41 C 0.3650(6) -0.1968(5) 0.2360(5) 0.0550(14) Uani 1 1 d . . .
H41A H 0.3702 -0.1413 0.2070 0.083 Uiso 1 1 calc R . .
H41B H 0.3950 -0.2503 0.1962 0.083 Uiso 1 1 calc R . .
H41C H 0.4250 -0.1654 0.3092 0.083 Uiso 1 1 calc R . .
C42 C 0.2079(6) -0.3336(4) 0.2774(5) 0.0486(13) Uani 1 1 d . . .
H42A H 0.2445 -0.3850 0.2426 0.073 Uiso 1 1 calc R . .
H42B H 0.1114 -0.3701 0.2686 0.073 Uiso 1 1 calc R . .
H42C H 0.2623 -0.2998 0.3519 0.073 Uiso 1 1 calc R . .
C22 C -0.1087(5) -0.3528(4) 0.1185(4) 0.0376(11) Uani 1 1 d . . .
H22 H -0.1069 -0.3806 0.1721 0.045 Uiso 1 1 calc R . .
C23 C -0.1652(5) -0.4076(4) 0.0150(4) 0.0367(10) Uani 1 1 d . . .
H23 H -0.2102 -0.4823 -0.0187 0.044 Uiso 1 1 calc R . .
N3 N -0.1458(4) -0.3352(3) -0.0335(3) 0.0316(8) Uani 1 1 d . . .
C71 C -0.1963(5) -0.3684(3) -0.1459(3) 0.0331(10) Uani 1 1 d . . .
C72 C -0.1023(5) -0.3601(4) -0.2000(4) 0.0369(10) Uani 1 1 d . . .
C77 C 0.0524(5) -0.3100(4) -0.1423(4) 0.0400(11) Uani 1 1 d . . .
H77 H 0.0696 -0.2448 -0.0818 0.048 Uiso 1 1 calc R . .
C78 C 0.1062(6) -0.3847(4) -0.0984(4) 0.0446(12) Uani 1 1 d . . .
H78A H 0.0527 -0.4067 -0.0559 0.067 Uiso 1 1 calc R . .
H78B H 0.2037 -0.3476 -0.0552 0.067 Uiso 1 1 calc R . .
H78C H 0.0964 -0.4474 -0.1562 0.067 Uiso 1 1 calc R . .
C79 C 0.1368(6) -0.2765(5) -0.2085(5) 0.0551(14) Uani 1 1 d . . .
H79A H 0.1298 -0.3397 -0.2644 0.083 Uiso 1 1 calc R . .
H79B H 0.2337 -0.2373 -0.1644 0.083 Uiso 1 1 calc R . .
H79C H 0.1010 -0.2311 -0.2390 0.083 Uiso 1 1 calc R . .
C73 C -0.1575(6) -0.3986(4) -0.3085(4) 0.0439(12) Uani 1 1 d . . .
H73 H -0.0972 -0.3917 -0.3479 0.053 Uiso 1 1 calc R . .
C74 C -0.2990(6) -0.4469(4) -0.3600(4) 0.0501(13) Uani 1 1 d . . .
H74 H -0.3344 -0.4735 -0.4341 0.060 Uiso 1 1 calc R . .
C75 C -0.3879(6) -0.4562(4) -0.3046(4) 0.0482(13) Uani 1 1 d . . .
H75 H -0.4843 -0.4905 -0.3409 0.058 Uiso 1 1 calc R . .
C76 C -0.3393(5) -0.4164(4) -0.1964(4) 0.0394(11) Uani 1 1 d . . .
C80 C -0.4432(6) -0.4243(5) -0.1378(5) 0.0495(13) Uani 1 1 d . . .
H80 H -0.3915 -0.3828 -0.0618 0.059 Uiso 1 1 calc R . .
C81 C -0.5149(7) -0.5393(5) -0.1523(5) 0.0620(16) Uani 1 1 d . . .
H81A H -0.5622 -0.5821 -0.2268 0.093 Uiso 1 1 calc R . .
H81B H -0.5825 -0.5428 -0.1158 0.093 Uiso 1 1 calc R . .
H81C H -0.4462 -0.5667 -0.1235 0.093 Uiso 1 1 calc R . .
C82 C -0.5508(7) -0.3769(6) -0.1739(6) 0.0698(18) Uani 1 1 d . . .
H82A H -0.6057 -0.4188 -0.2475 0.105 Uiso 1 1 calc R . .
H82B H -0.5036 -0.3036 -0.1654 0.105 Uiso 1 1 calc R . .
H82C H -0.6116 -0.3782 -0.1318 0.105 Uiso 1 1 calc R . .
O1S O 0.4820(5) 0.8489(3) 0.5248(3) 0.0638(11) Uani 1 1 d D . .
C1S C 0.4635(8) 0.8972(5) 0.6204(5) 0.0702(18) Uani 1 1 d D . .
H1S1 H 0.3946 0.9313 0.6090 0.084 Uiso 1 1 calc R . .
H1S2 H 0.5518 0.9522 0.6711 0.084 Uiso 1 1 calc R . .
C2S C 0.4148(10) 0.8132(6) 0.6617(6) 0.084(2) Uani 1 1 d D . .
H2S1 H 0.3153 0.7949 0.6523 0.101 Uiso 1 1 calc R . .
H2S2 H 0.4674 0.8363 0.7367 0.101 Uiso 1 1 calc R . .
C3S C 0.4420(10) 0.7199(6) 0.5966(7) 0.091(3) Uani 1 1 d D . .
H3S1 H 0.4941 0.6915 0.6416 0.110 Uiso 1 1 calc R . .
H3S2 H 0.3544 0.6624 0.5479 0.110 Uiso 1 1 calc R . .
C4S C 0.5259(7) 0.7658(6) 0.5382(6) 0.0716(19) Uani 1 1 d D . .
H4S1 H 0.6256 0.7937 0.5787 0.086 Uiso 1 1 calc R . .
H4S2 H 0.5086 0.7114 0.4698 0.086 Uiso 1 1 calc R . .
O1T O 0.7660(6) 0.5995(4) 0.4302(4) 0.0641(16) Uani 0.765(7) 1 d PDU H 1
C1T C 0.8674(9) 0.5542(6) 0.4110(7) 0.064(2) Uani 0.765(7) 1 d PDU H 1
H1T1 H 0.8528 0.5270 0.3354 0.076 Uiso 0.765(7) 1 calc PR H 1
H1T2 H 0.8595 0.4946 0.4355 0.076 Uiso 0.765(7) 1 calc PR H 1
C2T C 1.0071(9) 0.6392(7) 0.4690(7) 0.0555(18) Uani 0.765(7) 1 d PDU H 1
H2T1 H 1.0756 0.6270 0.4351 0.067 Uiso 0.765(7) 1 calc PR H 1
H2T2 H 1.0413 0.6468 0.5428 0.067 Uiso 0.765(7) 1 calc PR H 1
C3T C 0.9700(10) 0.7350(7) 0.4582(8) 0.068(2) Uani 0.765(7) 1 d PDU H 1
H3T1 H 1.0385 0.8026 0.5126 0.081 Uiso 0.765(7) 1 calc PR H 1
H3T2 H 0.9639 0.7380 0.3886 0.081 Uiso 0.765(7) 1 calc PR H 1
C4T C 0.8323(9) 0.7128(6) 0.4727(7) 0.0627(19) Uani 0.765(7) 1 d PDU H 1
H4T1 H 0.8434 0.7417 0.5476 0.075 Uiso 0.765(7) 1 calc PR H 1
H4T2 H 0.7771 0.7454 0.4354 0.075 Uiso 0.765(7) 1 calc PR H 1
O1U O 0.8704(19) 0.6030(14) 0.3410(12) 0.069(4) Uani 0.235(7) 1 d PDU H 2
C1U C 0.964(3) 0.587(2) 0.419(2) 0.068(5) Uani 0.235(7) 1 d PDU H 2
H1U1 H 1.0230 0.5523 0.3897 0.081 Uiso 0.235(7) 1 calc PR H 2
H1U2 H 0.9135 0.5423 0.4510 0.081 Uiso 0.235(7) 1 calc PR H 2
C2U C 1.048(2) 0.698(2) 0.498(2) 0.068(5) Uani 0.235(7) 1 d PDU H 2
H2U1 H 1.0825 0.6975 0.5688 0.082 Uiso 0.235(7) 1 calc PR H 2
H2U2 H 1.1274 0.7314 0.4789 0.082 Uiso 0.235(7) 1 calc PR H 2
C3U C 0.945(3) 0.753(2) 0.491(2) 0.074(6) Uani 0.235(7) 1 d PDU H 2
H3U1 H 0.9180 0.7666 0.5541 0.089 Uiso 0.235(7) 1 calc PR H 2
H3U2 H 0.9849 0.8211 0.4834 0.089 Uiso 0.235(7) 1 calc PR H 2
C4U C 0.824(3) 0.679(2) 0.397(2) 0.079(5) Uani 0.235(7) 1 d PDU H 2
H4U1 H 0.7470 0.6439 0.4169 0.095 Uiso 0.235(7) 1 calc PR H 2
H4U2 H 0.7926 0.7172 0.3534 0.095 Uiso 0.235(7) 1 calc PR H 2
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'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 '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
C5 C1 C2 109.7(11) . .
C5 C1 Pd1 109.1(8) . .
C2 C1 Pd1 56.7(8) . .
C5 C1 Pd1 54.3(7) . 2
C2 C1 Pd1 108.7(9) . 2
Pd1 C1 Pd1 66.1(2) . 2
C5 C1 H1 116(6) . .
C2 C1 H1 128(6) . .
Pd1 C1 H1 124(6) . .
Pd1 C1 H1 118(6) 2 .
C3 C2 C1 105.5(12) . .
C3 C2 Pd1 103.1(12) . .
C1 C2 Pd1 86.9(9) . .
C3 C2 H2 124(7) . .
C1 C2 H2 125(7) . .
Pd1 C2 H2 102(7) . .
C4 C3 C2 109.1(11) . .
C4 C3 H3 125.5 . .
C2 C3 H3 125.5 . .
C3 C4 C5 111.2(10) . .
C3 C4 H4 124.4 . .
C5 C4 H4 124.4 . .
C4 C5 C1 104.5(10) . .
C4 C5 Pd1 101.9(10) . 2
C1 C5 Pd1 90.4(7) . 2
C4 C5 H5 118(6) . .
C1 C5 H5 128(6) . .
Pd1 C5 H5 108(6) 2 .
C19 C11 C12 107.3(13) . .
C19 C11 Pd1 65.0(9) . 2
C12 C11 Pd1 112.8(8) . 2
C19 C11 Pd1 112.7(9) . .
C12 C11 Pd1 61.6(7) . .
Pd1 C11 Pd1 62.6(3) 2 .
C19 C11 H11 124(7) . .
C12 C11 H11 118(7) . .
Pd1 C11 H11 119(6) 2 .
Pd1 C11 H11 117(6) . .
C11 C12 C13 108.1(10) . .
C11 C12 Pd1 85.5(8) . .
C13 C12 Pd1 111.6(8) . .
C11 C12 H12 121(7) . .
C13 C12 H12 119(6) . .
Pd1 C12 H12 106(6) . .
C14 C13 C18 120.1(8) . .
C14 C13 C12 131.6(10) . .
C18 C13 C12 108.1(8) . .
C15 C14 C13 119.5(9) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 119.9(9) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.7(9) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C18 C17 C16 119.3(9) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C13 120.4(8) . .
C17 C18 C19 131.3(11) . .
C13 C18 C19 108.3(9) . .
C11 C19 C18 108.0(12) . .
C11 C19 Pd1 81.4(11) . 2
C18 C19 Pd1 113.4(10) . 2
C11 C19 H19 131(7) . .
C18 C19 H19 119(7) . .
Pd1 C19 H19 91(7) 2 .
C5 Pd1 C2 170.4(7) 2 .
C5 Pd1 C21 93.0(4) 2 .
C2 Pd1 C21 96.1(5) . .
C5 Pd1 C12 10.6(6) 2 .
C2 Pd1 C12 167.5(6) . .
C21 Pd1 C12 93.8(4) . .
C5 Pd1 C19 167.5(5) 2 2
C2 Pd1 C19 5.7(8) . 2
C21 Pd1 C19 96.0(5) . 2
C12 Pd1 C19 170.1(7) . 2
C5 Pd1 C1 137.1(4) 2 .
C2 Pd1 C1 36.4(5) . .
C21 Pd1 C1 124.8(2) . .
C12 Pd1 C1 131.1(4) . .
C19 Pd1 C1 40.0(5) 2 .
C5 Pd1 C1 35.3(4) 2 2
C2 Pd1 C1 135.4(5) . 2
C21 Pd1 C1 121.2(2) . 2
C12 Pd1 C1 41.6(4) . 2
C19 Pd1 C1 132.4(5) 2 2
C1 Pd1 C1 113.9(2) . 2
C5 Pd1 C11 134.0(5) 2 2
C2 Pd1 C11 37.2(5) . 2
C21 Pd1 C11 120.8(3) . 2
C12 Pd1 C11 139.6(4) . 2
C19 Pd1 C11 33.5(4) 2 2
C1 Pd1 C11 45.0(3) . 2
C1 Pd1 C11 98.9(3) 2 2
C5 Pd1 C11 39.7(4) 2 .
C2 Pd1 C11 134.6(6) . .
C21 Pd1 C11 121.7(3) . .
C12 Pd1 C11 33.0(4) . .
C19 Pd1 C11 137.5(5) 2 .
C1 Pd1 C11 98.2(3) . .
C1 Pd1 C11 43.8(3) 2 .
C11 Pd1 C11 117.4(3) 2 .
C5 Pd1 Pd1 84.8(4) 2 2
C2 Pd1 Pd1 86.0(5) . 2
C21 Pd1 Pd1 177.09(13) . 2
C12 Pd1 Pd1 84.4(3) . 2
C19 Pd1 Pd1 85.9(4) 2 2
C1 Pd1 Pd1 57.90(19) . 2
C1 Pd1 Pd1 56.05(18) 2 2
C11 Pd1 Pd1 60.0(3) 2 2
C11 Pd1 Pd1 57.4(3) . 2
N3 C21 N1 102.8(4) . .
N3 C21 Pd1 130.3(3) . .
N1 C21 Pd1 126.7(3) . .
C21 N1 C22 111.8(4) . .
C21 N1 C31 127.3(4) . .
C22 N1 C31 120.5(4) . .
C36 C31 C32 122.4(4) . .
C36 C31 N1 118.2(4) . .
C32 C31 N1 119.4(4) . .
C33 C32 C31 117.1(5) . .
C33 C32 C37 121.9(4) . .
C31 C32 C37 121.0(4) . .
C39A C37 C38 75.9(16) . .
C39A C37 C32 118.5(13) . .
C38 C37 C32 114.0(5) . .
C39A C37 C39 35.0(14) . .
C38 C37 C39 110.3(6) . .
C32 C37 C39 108.1(5) . .
C39A C37 C38A 104.5(17) . .
C38 C37 C38A 30.6(11) . .
C32 C37 C38A 108.3(10) . .
C39 C37 C38A 136.2(11) . .
C39A C37 H37 126.7 . .
C38 C37 H37 108.1 . .
C32 C37 H37 108.1 . .
C39 C37 H37 108.1 . .
C38A C37 H37 82.5 . .
C39A C37 H37A 108.4 . .
C38 C37 H37A 128.4 . .
C32 C37 H37A 108.4 . .
C39 C37 H37A 82.0 . .
C38A C37 H37A 108.4 . .
H37 C37 H37A 27.9 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C38A H38D 109.5 . .
C37 C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C37 C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C37 C39A H39D 109.5 . .
C37 C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C37 C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C34 C33 C32 121.4(5) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C33 C34 C35 120.7(5) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 120.3(5) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C31 118.1(4) . .
C35 C36 C40 119.2(5) . .
C31 C36 C40 122.7(4) . .
C41 C40 C42 109.9(5) . .
C41 C40 C36 112.4(4) . .
C42 C40 C36 110.5(4) . .
C41 C40 H40 108.0 . .
C42 C40 H40 108.0 . .
C36 C40 H40 108.0 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C23 C22 N1 105.8(4) . .
C23 C22 H22 127.1 . .
N1 C22 H22 127.1 . .
C22 C23 N3 107.5(4) . .
C22 C23 H23 126.2 . .
N3 C23 H23 126.2 . .
C21 N3 C23 112.1(4) . .
C21 N3 C71 126.3(4) . .
C23 N3 C71 121.6(4) . .
C72 C71 C76 122.8(4) . .
C72 C71 N3 119.6(4) . .
C76 C71 N3 117.4(4) . .
C73 C72 C71 116.8(5) . .
C73 C72 C77 122.0(5) . .
C71 C72 C77 121.2(4) . .
C72 C77 C79 113.9(5) . .
C72 C77 C78 111.2(4) . .
C79 C77 C78 108.8(4) . .
C72 C77 H77 107.6 . .
C79 C77 H77 107.6 . .
C78 C77 H77 107.6 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C74 C73 C72 121.3(5) . .
C74 C73 H73 119.4 . .
C72 C73 H73 119.4 . .
C75 C74 C73 120.3(5) . .
C75 C74 H74 119.8 . .
C73 C74 H74 119.8 . .
C74 C75 C76 121.0(5) . .
C74 C75 H75 119.5 . .
C76 C75 H75 119.5 . .
C75 C76 C71 117.7(5) . .
C75 C76 C80 119.1(5) . .
C71 C76 C80 123.1(5) . .
C81 C80 C76 110.8(5) . .
C81 C80 C82 110.1(5) . .
C76 C80 C82 111.1(5) . .
C81 C80 H80 108.2 . .
C76 C80 H80 108.2 . .
C82 C80 H80 108.2 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C80 C82 H82A 109.5 . .
C80 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C80 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C4S O1S C1S 104.3(5) . .
O1S C1S C2S 108.2(5) . .
O1S C1S H1S1 110.0 . .
C2S C1S H1S1 110.0 . .
O1S C1S H1S2 110.1 . .
C2S C1S H1S2 110.1 . .
H1S1 C1S H1S2 108.4 . .
C1S C2S C3S 103.6(6) . .
C1S C2S H2S1 111.0 . .
C3S C2S H2S1 111.0 . .
C1S C2S H2S2 111.0 . .
C3S C2S H2S2 111.0 . .
H2S1 C2S H2S2 109.0 . .
C4S C3S C2S 103.9(6) . .
C4S C3S H3S1 111.0 . .
C2S C3S H3S1 111.0 . .
C4S C3S H3S2 111.0 . .
C2S C3S H3S2 111.0 . .
H3S1 C3S H3S2 109.0 . .
O1S C4S C3S 105.3(5) . .
O1S C4S H4S1 110.7 . .
C3S C4S H4S1 110.7 . .
O1S C4S H4S2 110.7 . .
C3S C4S H4S2 110.7 . .
H4S1 C4S H4S2 108.8 . .
C4T O1T C1T 107.9(6) . .
O1T C1T C2T 108.0(6) . .
O1T C1T H1T1 110.1 . .
C2T C1T H1T1 110.1 . .
O1T C1T H1T2 110.1 . .
C2T C1T H1T2 110.1 . .
H1T1 C1T H1T2 108.4 . .
C1T C2T C3T 98.7(6) . .
C1T C2T H2T1 112.0 . .
C3T C2T H2T1 112.0 . .
C1T C2T H2T2 112.0 . .
C3T C2T H2T2 112.0 . .
H2T1 C2T H2T2 109.7 . .
C4T C3T C2T 102.5(7) . .
C4T C3T H3T1 111.3 . .
C2T C3T H3T1 111.3 . .
C4T C3T H3T2 111.3 . .
C2T C3T H3T2 111.3 . .
H3T1 C3T H3T2 109.2 . .
O1T C4T C3T 106.1(6) . .
O1T C4T H4T1 110.5 . .
C3T C4T H4T1 110.5 . .
O1T C4T H4T2 110.5 . .
C3T C4T H4T2 110.5 . .
H4T1 C4T H4T2 108.7 . .
C4U O1U C1U 105.1(15) . .
O1U C1U C2U 103.3(14) . .
O1U C1U H1U1 111.1 . .
C2U C1U H1U1 111.1 . .
O1U C1U H1U2 111.1 . .
C2U C1U H1U2 111.1 . .
H1U1 C1U H1U2 109.1 . .
C3U C2U C1U 102.5(13) . .
C3U C2U H2U1 111.3 . .
C1U C2U H2U1 111.3 . .
C3U C2U H2U2 111.3 . .
C1U C2U H2U2 111.3 . .
H2U1 C2U H2U2 109.2 . .
C4U C3U C2U 105.4(12) . .
C4U C3U H3U1 110.7 . .
C2U C3U H3U1 110.7 . .
C4U C3U H3U2 110.7 . .
C2U C3U H3U2 110.7 . .
H3U1 C3U H3U2 108.8 . .
O1U C4U C3U 105.9(14) . .
O1U C4U H4U1 110.6 . .
C3U C4U H4U1 110.6 . .
O1U C4U H4U2 110.6 . .
C3U C4U H4U2 110.6 . .
H4U1 C4U H4U2 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.439(15) .
C1 C2 1.449(18) .
C1 Pd1 2.438(8) .
C1 Pd1 2.490(8) 2
C1 H1 1.01(2) .
C2 C3 1.414(16) .
C2 Pd1 2.04(2) .
C2 H2 1.00(2) .
C3 C4 1.386(14) .
C3 H3 0.9500 .
C4 C5 1.414(14) .
C4 H4 0.9500 .
C5 Pd1 2.021(15) 2
C5 H5 0.99(2) .
C11 C19 1.423(18) .
C11 C12 1.430(17) .
C11 Pd1 2.548(12) 2
C11 Pd1 2.621(12) .
C11 H11 1.00(2) .
C12 C13 1.439(17) .
C12 Pd1 2.312(15) .
C12 H12 1.00(2) .
C13 C14 1.394(12) .
C13 C18 1.399(14) .
C14 C15 1.386(14) .
C14 H14 0.9500 .
C15 C16 1.400(18) .
C15 H15 0.9500 .
C16 C17 1.387(14) .
C16 H16 0.9500 .
C17 C18 1.384(12) .
C17 H17 0.9500 .
C18 C19 1.442(19) .
C19 Pd1 2.336(19) 2
C19 H19 1.00(2) .
Pd1 C5 2.021(15) 2
Pd1 C21 2.055(5) .
Pd1 C19 2.336(19) 2
Pd1 C1 2.490(8) 2
Pd1 C11 2.548(12) 2
Pd1 Pd1 2.6861(6) 2
C21 N3 1.366(6) .
C21 N1 1.377(6) .
N1 C22 1.404(6) .
N1 C31 1.435(6) .
C31 C36 1.401(7) .
C31 C32 1.404(7) .
C32 C33 1.393(7) .
C32 C37 1.516(7) .
C37 C39A 1.48(3) .
C37 C38 1.490(9) .
C37 C39 1.571(10) .
C37 C38A 1.72(3) .
C37 H37 1.0000 .
C37 H37A 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
C33 C34 1.371(8) .
C33 H33 0.9500 .
C34 C35 1.389(7) .
C34 H34 0.9500 .
C35 C36 1.388(7) .
C35 H35 0.9500 .
C36 C40 1.534(7) .
C40 C41 1.526(8) .
C40 C42 1.529(7) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C22 C23 1.345(7) .
C22 H22 0.9500 .
C23 N3 1.386(6) .
C23 H23 0.9500 .
N3 C71 1.447(6) .
C71 C72 1.400(7) .
C71 C76 1.400(7) .
C72 C73 1.393(7) .
C72 C77 1.520(7) .
C77 C79 1.529(7) .
C77 C78 1.539(7) .
C77 H77 1.0000 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C73 C74 1.389(8) .
C73 H73 0.9500 .
C74 C75 1.370(8) .
C74 H74 0.9500 .
C75 C76 1.387(7) .
C75 H75 0.9500 .
C76 C80 1.533(7) .
C80 C81 1.526(9) .
C80 C82 1.539(8) .
C80 H80 1.0000 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
O1S C4S 1.419(7) .
O1S C1S 1.419(7) .
C1S C2S 1.494(9) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.518(10) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.502(10) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
O1T C4T 1.435(9) .
O1T C1T 1.437(9) .
C1T C2T 1.497(11) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T C3T 1.546(11) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
C3T C4T 1.494(10) .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
O1U C4U 1.408(15) .
O1U C1U 1.428(15) .
C1U C2U 1.510(16) .
C1U H1U1 0.9900 .
C1U H1U2 0.9900 .
C2U C3U 1.510(17) .
C2U H2U1 0.9900 .
C2U H2U2 0.9900 .
C3U C4U 1.491(15) .
C3U H3U1 0.9900 .
C3U H3U2 0.9900 .
C4U H4U1 0.9900 .
C4U H4U2 0.9900 .
