#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:50:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178703 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/14/4081405.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_4081405
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            'C93 H110 N4 Pd2'
_chemical_formula_weight         1496.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.096(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0237(3)
_cell_length_b                   14.3884(3)
_cell_length_c                   21.0780(15)
_cell_measurement_reflns_used    80310
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.0
_cell_volume                     3910.4(3)
_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      150(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            118556
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_correction_T_min  0.9277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11920
_refine_ls_number_restraints     639
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0191P)²+3.6169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                9760
_reflns_number_total             11920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400687m_si_002.cif
_cod_data_source_block           '_IndInd'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4081405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.507897(10) 0.908808(8) 0.013726(6) 0.01618(3) Uani 1 1 d . . .
C1 C 0.65244(13) 1.00032(13) -0.01537(9) 0.0224(3) Uani 1 1 d D . .
H1 H 0.6939(15) 1.0113(14) 0.0263(8) 0.027 Uiso 1 1 d D . .
C2 C 0.63600(13) 0.90987(13) -0.04251(8) 0.0220(3) Uani 1 1 d D . .
H2 H 0.6763(15) 0.8565(12) -0.0264(9) 0.026 Uiso 1 1 d D . .
C3 C 0.60432(13) 0.92402(12) -0.11133(8) 0.0209(3) Uani 1 1 d . . .
C4 C 0.58727(15) 0.86102(13) -0.16202(9) 0.0277(4) Uani 1 1 d . . .
H4 H 0.5910 0.7961 -0.1540 0.033 Uiso 1 1 calc R . .
C5 C 0.56487(16) 0.89409(15) -0.22432(9) 0.0334(4) Uani 1 1 d . . .
H5 H 0.5524 0.8515 -0.2590 0.040 Uiso 1 1 calc R . .
C6 C 0.56062(17) 0.98916(16) -0.23633(9) 0.0345(5) Uani 1 1 d . . .
H6 H 0.5462 1.0107 -0.2793 0.041 Uiso 1 1 calc R . .
C7 C 0.57709(15) 1.05288(14) -0.18679(9) 0.0288(4) Uani 1 1 d . . .
H7 H 0.5735 1.1176 -0.1956 0.035 Uiso 1 1 calc R . .
C8 C 0.59919(13) 1.02110(12) -0.12351(8) 0.0215(3) Uani 1 1 d . . .
C9 C 0.62548(14) 1.07045(12) -0.06278(9) 0.0222(3) Uani 1 1 d D . .
H9 H 0.6598(15) 1.1317(11) -0.0607(10) 0.027 Uiso 1 1 d D . .
N1 N 0.61665(11) 0.73561(9) 0.07679(7) 0.0194(3) Uani 1 1 d . . .
C21 C 0.72024(13) 0.77405(12) 0.08290(8) 0.0202(3) Uani 1 1 d . . .
C22 C 0.74917(14) 0.84428(12) 0.12772(8) 0.0231(3) Uani 1 1 d . . .
C27 C 0.67485(15) 0.88665(13) 0.16894(9) 0.0265(4) Uani 1 1 d . . .
H27 H 0.6029 0.8687 0.1500 0.032 Uiso 1 1 calc R . .
C28 C 0.6805(2) 0.99256(15) 0.17025(11) 0.0427(5) Uani 1 1 d . . .
H28A H 0.7500 1.0121 0.1894 0.064 Uiso 1 1 calc R . .
H28B H 0.6291 1.0170 0.1958 0.064 Uiso 1 1 calc R . .
H28C H 0.6658 1.0166 0.1264 0.064 Uiso 1 1 calc R . .
C29 C 0.6942(2) 0.84876(19) 0.23703(11) 0.0495(6) Uani 1 1 d . . .
H29A H 0.6888 0.7808 0.2359 0.074 Uiso 1 1 calc R . .
H29B H 0.6425 0.8743 0.2618 0.074 Uiso 1 1 calc R . .
H29C H 0.7638 0.8668 0.2571 0.074 Uiso 1 1 calc R . .
C23 C 0.85257(15) 0.87367(14) 0.13478(10) 0.0301(4) Uani 1 1 d . . .
H23 H 0.8752 0.9209 0.1650 0.036 Uiso 1 1 calc R . .
C24 C 0.92209(15) 0.83556(15) 0.09881(10) 0.0335(4) Uani 1 1 d . . .
H24 H 0.9922 0.8560 0.1049 0.040 Uiso 1 1 calc R . .
C25 C 0.89058(15) 0.76772(15) 0.05387(10) 0.0320(4) Uani 1 1 d . . .
H25 H 0.9392 0.7428 0.0288 0.038 Uiso 1 1 calc R . .
C26 C 0.78896(14) 0.73535(13) 0.04464(9) 0.0248(4) Uani 1 1 d . . .
C30 C 0.75629(17) 0.66249(15) -0.00649(10) 0.0355(5) Uani 1 1 d . . .
H30 H 0.6789 0.6587 -0.0126 0.043 Uiso 1 1 calc R . .
C31 C 0.7896(2) 0.68849(19) -0.07131(11) 0.0486(6) Uani 1 1 d . . .
H31A H 0.7655 0.7515 -0.0833 0.073 Uiso 1 1 calc R . .
H31B H 0.7591 0.6444 -0.1041 0.073 Uiso 1 1 calc R . .
H31C H 0.8654 0.6862 -0.0679 0.073 Uiso 1 1 calc R . .
C32 C 0.7988(2) 0.56605(17) 0.01402(14) 0.0564(7) Uani 1 1 d . . .
H32A H 0.8747 0.5673 0.0193 0.085 Uiso 1 1 calc R . .
H32B H 0.7729 0.5204 -0.0189 0.085 Uiso 1 1 calc R . .
H32C H 0.7758 0.5488 0.0548 0.085 Uiso 1 1 calc R . .
C11 C 0.52763(12) 0.77308(11) 0.04425(8) 0.0175(3) Uani 1 1 d . . .
C12 C 0.60053(14) 0.64610(12) 0.09835(9) 0.0250(4) Uani 1 1 d . . .
H12 H 0.6507 0.6070 0.1222 0.030 Uiso 1 1 calc R . .
C13 C 0.50090(14) 0.62564(12) 0.07909(9) 0.0241(4) Uani 1 1 d . . .
H13 H 0.4668 0.5691 0.0863 0.029 Uiso 1 1 calc R . .
N2 N 0.45666(11) 0.70325(9) 0.04637(7) 0.0182(3) Uani 1 1 d . . .
C41 C 0.34869(13) 0.70165(11) 0.01848(8) 0.0197(3) Uani 1 1 d . . .
C42 C 0.27407(14) 0.69331(12) 0.06001(8) 0.0223(3) Uani 1 1 d . . .
C47 C 0.29986(15) 0.69723(14) 0.13254(9) 0.0288(4) Uani 1 1 d . . .
H47 H 0.3734 0.7182 0.1436 0.035 Uiso 1 1 calc R . .
C48 C 0.22999(17) 0.76705(17) 0.16105(10) 0.0379(5) Uani 1 1 d . . .
H48A H 0.2341 0.8276 0.1402 0.057 Uiso 1 1 calc R . .
H48B H 0.2531 0.7734 0.2072 0.057 Uiso 1 1 calc R . .
H48C H 0.1582 0.7448 0.1540 0.057 Uiso 1 1 calc R . .
C49 C 0.28925(19) 0.60149(18) 0.16296(11) 0.0471(6) Uani 1 1 d . . .
H49A H 0.3083 0.6061 0.2095 0.071 Uiso 1 1 calc R . .
H49B H 0.3353 0.5572 0.1457 0.071 Uiso 1 1 calc R . .
H49C H 0.2173 0.5801 0.1531 0.071 Uiso 1 1 calc R . .
C43 C 0.17094(14) 0.68154(14) 0.03276(10) 0.0295(4) Uani 1 1 d . . .
H43 H 0.1189 0.6749 0.0598 0.035 Uiso 1 1 calc R . .
C44 C 0.14322(15) 0.67942(16) -0.03280(10) 0.0362(5) Uani 1 1 d . . .
H44 H 0.0727 0.6708 -0.0505 0.043 Uiso 1 1 calc R . .
C45 C 0.21796(16) 0.68980(15) -0.07277(9) 0.0323(4) Uani 1 1 d . . .
H45 H 0.1975 0.6893 -0.1178 0.039 Uiso 1 1 calc R . .
C46 C 0.32241(14) 0.70092(12) -0.04872(8) 0.0231(3) Uani 1 1 d . . .
C50 C 0.40402(15) 0.70762(13) -0.09345(8) 0.0261(4) Uani 1 1 d . . .
H50 H 0.4540 0.7577 -0.0771 0.031 Uiso 1 1 calc R . .
C51 C 0.35844(18) 0.73187(17) -0.16228(9) 0.0380(5) Uani 1 1 d . . .
H51A H 0.3134 0.6812 -0.1805 0.057 Uiso 1 1 calc R . .
H51B H 0.4148 0.7407 -0.1880 0.057 Uiso 1 1 calc R . .
H51C H 0.3179 0.7893 -0.1625 0.057 Uiso 1 1 calc R . .
C52 C 0.46432(18) 0.61609(15) -0.09316(10) 0.0369(5) Uani 1 1 d . . .
H52A H 0.4958 0.6016 -0.0493 0.055 Uiso 1 1 calc R . .
H52B H 0.5188 0.6222 -0.1205 0.055 Uiso 1 1 calc R . .
H52C H 0.4169 0.5660 -0.1095 0.055 Uiso 1 1 calc R . .
C7S C 0.0203(5) 0.8211(4) 0.2827(3) 0.0707(17) Uani 0.556(5) 1 d PDU A 1
H7S1 H -0.0240 0.8060 0.3152 0.106 Uiso 0.556(5) 1 calc PR A 1
H7S2 H 0.0828 0.7825 0.2893 0.106 Uiso 0.556(5) 1 calc PR A 1
H7S3 H -0.0178 0.8092 0.2400 0.106 Uiso 0.556(5) 1 calc PR A 1
C1S C 0.0508(4) 0.9233(4) 0.2883(2) 0.0501(12) Uani 0.556(5) 1 d PDU A 1
C2S C 0.0007(6) 0.9840(5) 0.3230(4) 0.0652(17) Uani 0.556(5) 1 d PDU A 1
H2S H -0.0536 0.9623 0.3449 0.078 Uiso 0.556(5) 1 calc PR A 1
C3S C 0.0285(8) 1.0771(5) 0.3265(6) 0.073(2) Uani 0.556(5) 1 d PDU A 1
H3S H -0.0105 1.1187 0.3487 0.087 Uiso 0.556(5) 1 calc PR A 1
C4S C 0.1084(4) 1.1105(4) 0.2997(3) 0.0647(15) Uani 0.556(5) 1 d PDU A 1
H4S H 0.1285 1.1738 0.3050 0.078 Uiso 0.556(5) 1 calc PR A 1
C5S C 0.1606(4) 1.0505(5) 0.2643(3) 0.0668(14) Uani 0.556(5) 1 d PDU A 1
H5S H 0.2150 1.0731 0.2429 0.080 Uiso 0.556(5) 1 calc PR A 1
C6S C 0.1335(7) 0.9568(7) 0.2601(5) 0.0531(19) Uani 0.556(5) 1 d PDU A 1
H6S H 0.1721 0.9153 0.2376 0.064 Uiso 0.556(5) 1 calc PR A 1
C7T C 0.1520(7) 1.1238(6) 0.2629(4) 0.078(2) Uani 0.444(5) 1 d PDU A 2
H7T1 H 0.2169 1.1048 0.2481 0.118 Uiso 0.444(5) 1 calc PR A 2
H7T2 H 0.1675 1.1647 0.3001 0.118 Uiso 0.444(5) 1 calc PR A 2
H7T3 H 0.1086 1.1571 0.2284 0.118 Uiso 0.444(5) 1 calc PR A 2
C1T C 0.0952(5) 1.0391(4) 0.2812(3) 0.0510(14) Uani 0.444(5) 1 d PDU A 2
C2T C 0.0268(10) 1.0427(6) 0.3260(6) 0.0584(19) Uani 0.444(5) 1 d PDU A 2
H2T H 0.0164 1.0994 0.3474 0.070 Uiso 0.444(5) 1 calc PR A 2
C3T C -0.0267(7) 0.9625(6) 0.3396(5) 0.0606(18) Uani 0.444(5) 1 d PDU A 2
H3T H -0.0755 0.9664 0.3690 0.073 Uiso 0.444(5) 1 calc PR A 2
C4T C -0.0116(5) 0.8808(5) 0.3125(3) 0.0544(15) Uani 0.444(5) 1 d PDU A 2
H4T H -0.0485 0.8272 0.3227 0.065 Uiso 0.444(5) 1 calc PR A 2
C5T C 0.0589(5) 0.8757(6) 0.2694(3) 0.0557(15) Uani 0.444(5) 1 d PDU A 2
H5T H 0.0733 0.8174 0.2513 0.067 Uiso 0.444(5) 1 calc PR A 2
C6T C 0.1085(8) 0.9548(8) 0.2522(7) 0.048(2) Uani 0.444(5) 1 d PDU A 2
H6T H 0.1525 0.9511 0.2200 0.058 Uiso 0.444(5) 1 calc PR A 2
C7U C 1.0137(9) 0.1027(9) 0.0976(5) 0.073(3) Uani 0.407(8) 1 d PDU B -1
H7U1 H 1.0773 0.0866 0.1261 0.110 Uiso 0.407(8) 1 calc PR B -1
H7U2 H 0.9536 0.0922 0.1198 0.110 Uiso 0.407(8) 1 calc PR B -1
H7U3 H 1.0162 0.1682 0.0852 0.110 Uiso 0.407(8) 1 calc PR B -1
C1U C 1.0046(6) 0.0425(6) 0.0382(4) 0.054(2) Uani 0.407(8) 1 d PDU B -1
C2U C 1.0877(8) -0.0121(9) 0.0253(7) 0.054(3) Uani 0.407(8) 1 d PDU B -1
H2U H 1.1516 -0.0103 0.0533 0.065 Uiso 0.407(8) 1 calc PR B -1
C3U C 1.0767(8) -0.0701(7) -0.0293(6) 0.065(3) Uani 0.407(8) 1 d PDU B -1
H3U H 1.1335 -0.1072 -0.0380 0.078 Uiso 0.407(8) 1 calc PR B -1
C4U C 0.9848(9) -0.0734(8) -0.0698(6) 0.065(3) Uani 0.407(8) 1 d PDU B -1
H4U H 0.9773 -0.1130 -0.1062 0.078 Uiso 0.407(8) 1 calc PR B -1
C5U C 0.9029(10) -0.0183(13) -0.0572(8) 0.066(3) Uani 0.407(8) 1 d PDU B -1
H5U H 0.8396 -0.0188 -0.0859 0.079 Uiso 0.407(8) 1 calc PR B -1
C6U C 0.9123(9) 0.0375(13) -0.0035(7) 0.055(3) Uani 0.407(8) 1 d PDU B -1
H6U H 0.8544 0.0732 0.0051 0.066 Uiso 0.407(8) 1 calc PR B -1
C7V C 1.050(4) 0.055(3) 0.0880(18) 0.069(8) Uani 0.093(8) 1 d PDU B -2
H7V1 H 1.0611 0.0048 0.1194 0.103 Uiso 0.093(8) 1 calc PR B -2
H7V2 H 0.9927 0.0948 0.0980 0.103 Uiso 0.093(8) 1 calc PR B -2
H7V3 H 1.1129 0.0924 0.0895 0.103 Uiso 0.093(8) 1 calc PR B -2
C1V C 1.021(3) 0.015(3) 0.0214(18) 0.060(4) Uani 0.093(8) 1 d PDU B -2
C2V C 1.080(4) -0.054(6) -0.002(3) 0.060(5) Uani 0.093(8) 1 d PDU B -2
H2V H 1.1433 -0.0736 0.0215 0.072 Uiso 0.093(8) 1 calc PR B -2
C3V C 1.044(3) -0.095(2) -0.062(2) 0.062(5) Uani 0.093(8) 1 d PDU B -2
H3V H 1.0907 -0.1307 -0.0828 0.075 Uiso 0.093(8) 1 calc PR B -2
C4V C 0.944(3) -0.085(3) -0.089(2) 0.062(5) Uani 0.093(8) 1 d PDU B -2
H4V H 0.9137 -0.1257 -0.1223 0.075 Uiso 0.093(8) 1 calc PR B -2
C5V C 0.887(4) -0.014(5) -0.068(3) 0.062(5) Uani 0.093(8) 1 d PDU B -2
H5V H 0.8216 0.0024 -0.0914 0.074 Uiso 0.093(8) 1 calc PR B -2
C6V C 0.925(4) 0.035(5) -0.013(3) 0.059(5) Uani 0.093(8) 1 d PDU B -2
H6V H 0.8840 0.0824 0.0021 0.071 Uiso 0.093(8) 1 calc PR B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C11 Pd1 C9 93.14(6) . 3_675
C11 Pd1 C2 96.03(6) . .
C9 Pd1 C2 170.74(7) 3_675 .
C11 Pd1 C1 121.47(6) . .
C9 Pd1 C1 138.06(6) 3_675 .
C2 Pd1 C1 35.32(6) . .
C11 Pd1 C1 124.48(6) . 3_675
C9 Pd1 C1 35.16(6) 3_675 3_675
C2 Pd1 C1 135.91(6) . 3_675
C1 Pd1 C1 113.64(4) . 3_675
C11 Pd1 Pd1 173.93(5) . 3_675
C9 Pd1 Pd1 85.76(5) 3_675 3_675
C2 Pd1 Pd1 85.26(5) . 3_675
C1 Pd1 Pd1 57.23(4) . 3_675
C1 Pd1 Pd1 56.41(4) 3_675 3_675
C2 C1 C9 110.85(16) . .
C2 C1 Pd1 62.07(9) . .
C9 C1 Pd1 115.70(12) . .
C2 C1 Pd1 114.19(12) . 3_675
C9 C1 Pd1 60.70(9) . 3_675
Pd1 C1 Pd1 66.36(4) . 3_675
C2 C1 H1 122.7(12) . .
C9 C1 H1 124.4(12) . .
Pd1 C1 H1 102.1(12) . .
Pd1 C1 H1 105.3(12) 3_675 .
C1 C2 C3 106.01(15) . .
C1 C2 Pd1 82.60(10) . .
C3 C2 Pd1 114.15(11) . .
C1 C2 H2 122.9(12) . .
C3 C2 H2 121.5(12) . .
Pd1 C2 H2 102.9(12) . .
C4 C3 C8 120.15(16) . .
C4 C3 C2 131.31(16) . .
C8 C3 C2 108.38(15) . .
C5 C4 C3 119.43(18) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 120.45(18) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 121.10(18) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C8 119.44(18) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C7 C8 C3 119.43(16) . .
C7 C8 C9 131.80(17) . .
C3 C8 C9 108.67(15) . .
C1 C9 C8 105.88(15) . .
C1 C9 Pd1 84.14(10) . 3_675
C8 C9 Pd1 112.38(12) . 3_675
C1 C9 H9 122.4(12) . .
C8 C9 H9 121.4(12) . .
Pd1 C9 H9 104.2(12) 3_675 .
C11 N1 C12 111.79(14) . .
C11 N1 C21 127.32(14) . .
C12 N1 C21 120.42(14) . .
C22 C21 C26 122.86(16) . .
C22 C21 N1 119.71(15) . .
C26 C21 N1 117.37(15) . .
C21 C22 C23 117.00(17) . .
C21 C22 C27 122.99(16) . .
C23 C22 C27 119.99(17) . .
C22 C27 C29 111.20(17) . .
C22 C27 C28 112.28(16) . .
C29 C27 C28 109.84(18) . .
C22 C27 H27 107.8 . .
C29 C27 H27 107.8 . .
C28 C27 H27 107.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C24 C23 C22 121.31(18) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 120.33(18) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C26 121.16(18) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C25 C26 C21 117.30(17) . .
C25 C26 C30 119.73(17) . .
C21 C26 C30 122.96(17) . .
C26 C30 C32 111.74(18) . .
C26 C30 C31 112.11(19) . .
C32 C30 C31 109.59(19) . .
C26 C30 H30 107.7 . .
C32 C30 H30 107.7 . .
C31 C30 H30 107.7 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C11 N1 102.83(13) . .
N2 C11 Pd1 130.54(12) . .
N1 C11 Pd1 126.01(12) . .
C13 C12 N1 106.82(15) . .
C13 C12 H12 126.6 . .
N1 C12 H12 126.6 . .
C12 C13 N2 106.84(15) . .
C12 C13 H13 126.6 . .
N2 C13 H13 126.6 . .
C11 N2 C13 111.71(14) . .
C11 N2 C41 128.33(14) . .
C13 N2 C41 119.94(14) . .
C42 C41 C46 122.37(16) . .
C42 C41 N2 117.87(15) . .
C46 C41 N2 119.57(15) . .
C43 C42 C41 117.73(16) . .
C43 C42 C47 118.85(16) . .
C41 C42 C47 123.42(16) . .
C42 C47 C48 111.06(16) . .
C42 C47 C49 111.54(17) . .
C48 C47 C49 109.34(17) . .
C42 C47 H47 108.3 . .
C48 C47 H47 108.3 . .
C49 C47 H47 108.3 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C44 C43 C42 121.11(18) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C43 C44 C45 120.08(18) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 C46 121.76(18) . .
C44 C45 H45 119.1 . .
C46 C45 H45 119.1 . .
C45 C46 C41 116.94(17) . .
C45 C46 C50 120.94(16) . .
C41 C46 C50 122.06(16) . .
C46 C50 C51 113.04(16) . .
C46 C50 C52 110.22(16) . .
C51 C50 C52 109.28(16) . .
C46 C50 H50 108.1 . .
C51 C50 H50 108.1 . .
C52 C50 H50 108.1 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C2S C1S C6S 117.8(6) . .
C2S C1S C7S 121.3(6) . .
C6S C1S C7S 120.8(6) . .
C1S C2S C3S 120.4(7) . .
C1S C2S H2S 119.8 . .
C3S C2S H2S 119.8 . .
C4S C3S C2S 122.4(7) . .
C4S C3S H3S 118.8 . .
C2S C3S H3S 118.8 . .
C3S C4S C5S 118.3(6) . .
C3S C4S H4S 120.9 . .
C5S C4S H4S 120.9 . .
C4S C5S C6S 120.0(7) . .
C4S C5S H5S 120.0 . .
C6S C5S H5S 120.0 . .
C1S C6S C5S 120.9(7) . .
C1S C6S H6S 119.5 . .
C5S C6S H6S 119.5 . .
C1T C7T H7T1 109.5 . .
C1T C7T H7T2 109.5 . .
H7T1 C7T H7T2 109.5 . .
C1T C7T H7T3 109.5 . .
H7T1 C7T H7T3 109.5 . .
H7T2 C7T H7T3 109.5 . .
C6T C1T C2T 117.8(7) . .
C6T C1T C7T 120.0(7) . .
C2T C1T C7T 122.1(7) . .
C1T C2T C3T 119.7(8) . .
C1T C2T H2T 120.2 . .
C3T C2T H2T 120.2 . .
C4T C3T C2T 122.1(7) . .
C4T C3T H3T 118.9 . .
C2T C3T H3T 118.9 . .
C3T C4T C5T 118.7(7) . .
C3T C4T H4T 120.6 . .
C5T C4T H4T 120.6 . .
C4T C5T C6T 120.4(8) . .
C4T C5T H5T 119.8 . .
C6T C5T H5T 119.8 . .
C1T C6T C5T 121.0(9) . .
C1T C6T H6T 119.5 . .
C5T C6T H6T 119.5 . .
C1U C7U H7U1 109.5 . .
C1U C7U H7U2 109.5 . .
H7U1 C7U H7U2 109.5 . .
C1U C7U H7U3 109.5 . .
H7U1 C7U H7U3 109.5 . .
H7U2 C7U H7U3 109.5 . .
C6U C1U C2U 118.3(8) . .
C6U C1U C7U 120.9(8) . .
C2U C1U C7U 120.7(8) . .
C1U C2U C3U 120.0(9) . .
C1U C2U H2U 120.0 . .
C3U C2U H2U 120.0 . .
C4U C3U C2U 120.4(9) . .
C4U C3U H3U 119.8 . .
C2U C3U H3U 119.8 . .
C3U C4U C5U 119.4(10) . .
C3U C4U H4U 120.3 . .
C5U C4U H4U 120.3 . .
C6U C5U C4U 120.6(10) . .
C6U C5U H5U 119.7 . .
C4U C5U H5U 119.7 . .
C5U C6U C1U 121.3(9) . .
C5U C6U H6U 119.4 . .
C1U C6U H6U 119.4 . .
C1V C7V H7V1 109.5 . .
C1V C7V H7V2 109.5 . .
H7V1 C7V H7V2 109.5 . .
C1V C7V H7V3 109.5 . .
H7V1 C7V H7V3 109.5 . .
H7V2 C7V H7V3 109.5 . .
C2V C1V C6V 117.6(17) . .
C2V C1V C7V 122.6(19) . .
C6V C1V C7V 118.8(19) . .
C1V C2V C3V 119.8(18) . .
C1V C2V H2V 120.1 . .
C3V C2V H2V 120.1 . .
C4V C3V C2V 121(2) . .
C4V C3V H3V 119.6 . .
C2V C3V H3V 119.6 . .
C3V C4V C5V 118(2) . .
C3V C4V H4V 121.0 . .
C5V C4V H4V 121.0 . .
C4V C5V C6V 120.2(19) . .
C4V C5V H5V 119.9 . .
C6V C5V H5V 119.9 . .
C1V C6V C5V 121.4(18) . .
C1V C6V H6V 119.3 . .
C5V C6V H6V 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C11 2.0609(16) .
Pd1 C9 2.1637(17) 3_675
Pd1 C2 2.1785(16) .
Pd1 C1 2.4451(17) .
Pd1 C1 2.4681(17) 3_675
Pd1 Pd1 2.6889(2) 3_675
C1 C2 1.426(3) .
C1 C9 1.429(2) .
C1 Pd1 2.4681(17) 3_675
C1 H1 0.978(15) .
C2 C3 1.465(2) .
C2 H2 0.964(15) .
C3 C4 1.395(2) .
C3 C8 1.420(2) .
C4 C5 1.388(3) .
C4 H4 0.9500 .
C5 C6 1.391(3) .
C5 H5 0.9500 .
C6 C7 1.383(3) .
C6 H6 0.9500 .
C7 C8 1.401(2) .
C7 H7 0.9500 .
C8 C9 1.462(2) .
C9 Pd1 2.1637(17) 3_675
C9 H9 0.986(15) .
N1 C11 1.372(2) .
N1 C12 1.392(2) .
N1 C21 1.447(2) .
C21 C22 1.398(2) .
C21 C26 1.402(2) .
C22 C23 1.399(3) .
C22 C27 1.517(3) .
C27 C29 1.523(3) .
C27 C28 1.526(3) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C23 C24 1.374(3) .
C23 H23 0.9500 .
C24 C25 1.382(3) .
C24 H24 0.9500 .
C25 C26 1.391(3) .
C25 H25 0.9500 .
C26 C30 1.521(3) .
C30 C32 1.533(3) .
C30 C31 1.537(3) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C11 N2 1.370(2) .
C12 C13 1.337(2) .
C12 H12 0.9500 .
C13 N2 1.394(2) .
C13 H13 0.9500 .
N2 C41 1.446(2) .
C41 C42 1.402(2) .
C41 C46 1.410(2) .
C42 C43 1.395(2) .
C42 C47 1.519(2) .
C47 C48 1.534(3) .
C47 C49 1.534(3) .
C47 H47 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C43 C44 1.378(3) .
C43 H43 0.9500 .
C44 C45 1.382(3) .
C44 H44 0.9500 .
C45 C46 1.392(3) .
C45 H45 0.9500 .
C46 C50 1.520(3) .
C50 C51 1.528(3) .
C50 C52 1.533(3) .
C50 H50 1.0000 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C7S C1S 1.524(7) .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
C1S C2S 1.362(8) .
C1S C6S 1.387(9) .
C2S C3S 1.387(8) .
C2S H2S 0.9500 .
C3S C4S 1.342(9) .
C3S H3S 0.9500 .
C4S C5S 1.381(8) .
C4S H4S 0.9500 .
C5S C6S 1.394(10) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7T C1T 1.505(9) .
C7T H7T1 0.9800 .
C7T H7T2 0.9800 .
C7T H7T3 0.9800 .
C1T C6T 1.380(11) .
C1T C2T 1.387(9) .
C2T C3T 1.398(10) .
C2T H2T 0.9500 .
C3T C4T 1.334(9) .
C3T H3T 0.9500 .
C4T C5T 1.382(8) .
C4T H4T 0.9500 .
C5T C6T 1.382(11) .
C5T H5T 0.9500 .
C6T H6T 0.9500 .
C7U C1U 1.512(10) .
C7U H7U1 0.9800 .
C7U H7U2 0.9800 .
C7U H7U3 0.9800 .
C1U C6U 1.388(10) .
C1U C2U 1.394(10) .
C2U C3U 1.413(11) .
C2U H2U 0.9500 .
C3U C4U 1.371(11) .
C3U H3U 0.9500 .
C4U C5U 1.384(11) .
C4U H4U 0.9500 .
C5U C6U 1.380(11) .
C5U H5U 0.9500 .
C6U H6U 0.9500 .
C7V C1V 1.517(16) .
C7V H7V1 0.9800 .
C7V H7V2 0.9800 .
C7V H7V3 0.9800 .
C1V C2V 1.381(14) .
C1V C6V 1.388(14) .
C2V C3V 1.400(15) .
C2V H2V 0.9500 .
C3V C4V 1.365(15) .
C3V H3V 0.9500 .
C4V C5V 1.372(15) .
C4V H4V 0.9500 .
C5V C6V 1.389(15) .
C5V H5V 0.9500 .
C6V H6V 0.9500 .
