#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:50:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178703 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/14/4081401.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_4081401
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            'C76 H98 N4 Pd2'
_chemical_formula_weight         1280.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.665(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4612(7)
_cell_length_b                   15.0518(4)
_cell_length_c                   16.9005(12)
_cell_measurement_reflns_used    76760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.0
_cell_volume                     6709.0(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            101885
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.9180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10223
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0163P)²+13.1023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                8972
_reflns_number_total             10223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400687m_si_002.cif
_cod_data_source_block           '_AllCp'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4081401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.735531(5) 0.305901(9) 0.939710(8) 0.02206(4) Uani 1 1 d U . .
N1 N 0.74246(5) 0.43916(10) 0.80008(9) 0.0230(3) Uani 1 1 d . . .
N2 N 0.66764(5) 0.43726(10) 0.83906(9) 0.0223(3) Uani 1 1 d . . .
C1 C 0.7506(8) 0.3628(9) 1.0934(11) 0.040(3) Uani 0.50 1 d PDU . -1
H1 H 0.7806(16) 0.400(3) 1.102(4) 0.047 Uiso 0.50 1 d PD A -1
C2 C 0.7101(7) 0.3917(10) 1.0386(9) 0.0283(19) Uani 0.50 1 d PDU B -1
H2 H 0.7087(18) 0.441(2) 1.004(2) 0.034 Uiso 0.50 1 d PD C -1
C3 C 0.66773(17) 0.3357(3) 1.0612(3) 0.0339(9) Uani 0.50 1 d PDU B -1
H3 H 0.6343 0.3372 1.0359 0.041 Uiso 0.50 1 calc PR B -1
C4 C 0.68313(17) 0.2818(3) 1.1232(3) 0.0354(9) Uani 0.50 1 d PDU B -1
H4 H 0.6618 0.2410 1.1475 0.042 Uiso 0.50 1 calc PR B -1
C5 C 0.7368(6) 0.2953(11) 1.1471(11) 0.029(2) Uani 0.50 1 d PDU . -1
H5 H 0.7593(15) 0.276(3) 1.190(2) 0.034 Uiso 0.50 1 d PD D -1
C6 C 0.7546(9) 0.1523(10) 0.9156(12) 0.041(3) Uani 0.50 1 d PDU . -1
H6 H 0.7203(14) 0.128(4) 0.910(4) 0.049 Uiso 0.50 1 d PD E -1
C7 C 0.7676(6) 0.2196(10) 0.8628(10) 0.030(2) Uani 0.50 1 d PDU B -1
H7A H 0.7494 0.2161 0.8094 0.035 Uiso 0.50 1 calc PR B -1
H7B H 0.8045 0.2277 0.8597 0.035 Uiso 0.50 1 calc PR B -1
C8 C 0.7926(7) 0.1218(10) 0.9719(9) 0.029(2) Uani 0.50 1 d PDU . -1
H8A H 0.8271 0.1402 0.9603 0.035 Uiso 0.50 1 calc PR . -1
H8B H 0.7912 0.0569 0.9810 0.035 Uiso 0.50 1 calc PR . -1
C9 C 0.71421(6) 0.39820(11) 0.85390(11) 0.0222(3) Uani 1 1 d . B .
C10 C 0.71440(7) 0.50140(12) 0.75412(11) 0.0268(4) Uani 1 1 d . B .
H10 H 0.7262 0.5379 0.7136 0.032 Uiso 1 1 calc R . .
C11 C 0.66741(7) 0.49966(12) 0.77831(11) 0.0265(4) Uani 1 1 d . B .
H11 H 0.6393 0.5344 0.7579 0.032 Uiso 1 1 calc R . .
C21 C 0.79479(7) 0.42022(12) 0.78680(11) 0.0258(4) Uani 1 1 d . B .
C22 C 0.83359(7) 0.45473(14) 0.83888(12) 0.0312(4) Uani 1 1 d . . .
C23 C 0.88342(8) 0.44007(17) 0.82060(15) 0.0425(5) Uani 1 1 d . B .
H23 H 0.9106 0.4622 0.8552 0.051 Uiso 1 1 calc R . .
C24 C 0.89398(8) 0.39413(18) 0.75342(15) 0.0461(6) Uani 1 1 d . . .
H24 H 0.9282 0.3861 0.7415 0.055 Uiso 1 1 calc R B .
C25 C 0.85517(8) 0.35983(16) 0.70347(14) 0.0391(5) Uani 1 1 d . B .
H25 H 0.8629 0.3279 0.6575 0.047 Uiso 1 1 calc R . .
C26 C 0.80458(7) 0.37113(13) 0.71914(12) 0.0283(4) Uani 1 1 d . . .
C27 C 0.82507(8) 0.50652(14) 0.91364(12) 0.0334(4) Uani 1 1 d . B .
H27 H 0.7877 0.5111 0.9183 0.040 Uiso 1 1 calc R . .
C28 C 0.84660(10) 0.60049(16) 0.90904(15) 0.0447(5) Uani 1 1 d . . .
H28A H 0.8834 0.5973 0.9058 0.067 Uiso 1 1 calc R B .
H28B H 0.8393 0.6339 0.9566 0.067 Uiso 1 1 calc R . .
H28C H 0.8309 0.6305 0.8618 0.067 Uiso 1 1 calc R . .
C29 C 0.84889(10) 0.45720(17) 0.98641(15) 0.0458(5) Uani 1 1 d . . .
H29A H 0.8351 0.3968 0.9873 0.069 Uiso 1 1 calc R B .
H29B H 0.8411 0.4887 1.0347 0.069 Uiso 1 1 calc R . .
H29C H 0.8857 0.4544 0.9840 0.069 Uiso 1 1 calc R . .
C30 C 0.76354(8) 0.33033(14) 0.66255(12) 0.0314(4) Uani 1 1 d . B .
H30 H 0.7309 0.3324 0.6883 0.038 Uiso 1 1 calc R . .
C31 C 0.75695(10) 0.38318(18) 0.58554(14) 0.0481(6) Uani 1 1 d . . .
H31A H 0.7465 0.4440 0.5970 0.072 Uiso 1 1 calc R B .
H31B H 0.7309 0.3550 0.5493 0.072 Uiso 1 1 calc R . .
H31C H 0.7892 0.3846 0.5607 0.072 Uiso 1 1 calc R . .
C32 C 0.77489(10) 0.23308(15) 0.64321(15) 0.0438(5) Uani 1 1 d . . .
H32A H 0.8033 0.2306 0.6095 0.066 Uiso 1 1 calc R B .
H32B H 0.7448 0.2061 0.6152 0.066 Uiso 1 1 calc R . .
H32C H 0.7838 0.2005 0.6926 0.066 Uiso 1 1 calc R . .
C41 C 0.62198(6) 0.41224(12) 0.87499(11) 0.0233(3) Uani 1 1 d . B .
C42 C 0.60148(7) 0.47113(13) 0.92815(11) 0.0266(4) Uani 1 1 d . . .
C47 C 0.62458(7) 0.56036(13) 0.95210(12) 0.0296(4) Uani 1 1 d . B .
H47 H 0.6604 0.5611 0.9372 0.036 Uiso 1 1 calc R . .
C48 C 0.62521(9) 0.57702(17) 1.04152(13) 0.0418(5) Uani 1 1 d . . .
H48A H 0.5903 0.5811 1.0567 0.063 Uiso 1 1 calc R B .
H48B H 0.6431 0.6328 1.0548 0.063 Uiso 1 1 calc R . .
H48C H 0.6427 0.5279 1.0703 0.063 Uiso 1 1 calc R . .
C49 C 0.59567(9) 0.63625(15) 0.90745(14) 0.0388(5) Uani 1 1 d . . .
H49A H 0.5991 0.6304 0.8504 0.058 Uiso 1 1 calc R B .
H49B H 0.6097 0.6934 0.9262 0.058 Uiso 1 1 calc R . .
H49C H 0.5597 0.6333 0.9173 0.058 Uiso 1 1 calc R . .
C43 C 0.55641(7) 0.44573(15) 0.95944(13) 0.0350(4) Uani 1 1 d . B .
H43 H 0.5414 0.4843 0.9954 0.042 Uiso 1 1 calc R . .
C44 C 0.53327(8) 0.36627(17) 0.93937(15) 0.0417(5) Uani 1 1 d . . .
H44 H 0.5027 0.3503 0.9617 0.050 Uiso 1 1 calc R B .
C45 C 0.55423(8) 0.30942(15) 0.88675(14) 0.0383(5) Uani 1 1 d . B .
H45 H 0.5379 0.2546 0.8735 0.046 Uiso 1 1 calc R . .
C46 C 0.59894(7) 0.33133(13) 0.85287(12) 0.0281(4) Uani 1 1 d DU . .
C50 C 0.61875(8) 0.27019(13) 0.79106(13) 0.0325(4) Uani 1 1 d DU B .
H50 H 0.6531 0.2915 0.7790 0.039 Uiso 0.55(3) 1 calc PR F 1
H50A H 0.6564 0.2784 0.7941 0.039 Uiso 0.45(3) 1 calc PR F 2
C51 C 0.5820(5) 0.2753(10) 0.7119(6) 0.051(2) Uani 0.55(3) 1 d PDU B 1
H51A H 0.5806 0.3366 0.6924 0.076 Uiso 0.55(3) 1 calc PR F 1
H51B H 0.5480 0.2558 0.7230 0.076 Uiso 0.55(3) 1 calc PR F 1
H51C H 0.5949 0.2365 0.6715 0.076 Uiso 0.55(3) 1 calc PR F 1
C52 C 0.6235(6) 0.1747(8) 0.8199(8) 0.045(2) Uani 0.55(3) 1 d PDU B 1
H52A H 0.6430 0.1731 0.8717 0.067 Uiso 0.55(3) 1 calc PR F 1
H52B H 0.6408 0.1393 0.7817 0.067 Uiso 0.55(3) 1 calc PR F 1
H52C H 0.5896 0.1501 0.8250 0.067 Uiso 0.55(3) 1 calc PR F 1
C51A C 0.5995(8) 0.2968(8) 0.7122(7) 0.050(3) Uani 0.45(3) 1 d PU B 2
H51D H 0.6126 0.2564 0.6731 0.075 Uiso 0.45(3) 1 calc PR F 2
H51E H 0.6106 0.3575 0.7019 0.075 Uiso 0.45(3) 1 calc PR F 2
H51F H 0.5624 0.2945 0.7079 0.075 Uiso 0.45(3) 1 calc PR F 2
C52A C 0.6093(6) 0.1718(9) 0.8061(9) 0.037(2) Uani 0.45(3) 1 d PU B 2
H52D H 0.6198 0.1576 0.8616 0.055 Uiso 0.45(3) 1 calc PR F 2
H52E H 0.6289 0.1359 0.7711 0.055 Uiso 0.45(3) 1 calc PR F 2
H52F H 0.5731 0.1588 0.7953 0.055 Uiso 0.45(3) 1 calc PR F 2
C7S C 1.0231(10) 0.6144(10) 0.4403(9) 0.123(5) Uani 0.50 1 d PDU G -1
H7S1 H 1.0469 0.5944 0.4024 0.185 Uiso 0.50 1 calc PR G -1
H7S2 H 1.0398 0.6585 0.4763 0.185 Uiso 0.50 1 calc PR G -1
H7S3 H 0.9933 0.6412 0.4114 0.185 Uiso 0.50 1 calc PR G -1
C1S C 1.0073(2) 0.5385(5) 0.4862(4) 0.0771(18) Uani 0.50 1 d PDU G -1
C2S C 0.9961(7) 0.5510(6) 0.5635(6) 0.073(3) Uani 0.50 1 d PDU G -1
H2S H 1.0010 0.6078 0.5874 0.088 Uiso 0.50 1 calc PR G -1
C3S C 0.9777(3) 0.4819(4) 0.6068(4) 0.0745(17) Uani 0.50 1 d PDU G -1
H3S H 0.9667 0.4944 0.6578 0.089 Uiso 0.50 1 calc PR G -1
C4S C 0.9745(8) 0.3952(6) 0.5793(8) 0.074(3) Uani 0.50 1 d PDU G -1
H4S H 0.9631 0.3476 0.6102 0.089 Uiso 0.50 1 calc PR G -1
C5S C 0.9893(3) 0.3833(6) 0.5031(5) 0.087(2) Uani 0.50 1 d PDU G -1
H5S H 0.9873 0.3256 0.4804 0.105 Uiso 0.50 1 calc PR G -1
C6S C 1.0067(9) 0.4524(7) 0.4594(7) 0.094(3) Uani 0.50 1 d PDU G -1
H6S H 1.0187 0.4401 0.4091 0.113 Uiso 0.50 1 calc PR G -1
C7T C 0.5675(3) 0.6752(5) 0.6594(4) 0.0753(18) Uani 0.50 1 d PDU H -1
H7T1 H 0.5767 0.6294 0.6219 0.113 Uiso 0.50 1 calc PR H -1
H7T2 H 0.5978 0.6937 0.6924 0.113 Uiso 0.50 1 calc PR H -1
H7T3 H 0.5530 0.7265 0.6298 0.113 Uiso 0.50 1 calc PR H -1
C1T C 0.5301(5) 0.6394(5) 0.7098(7) 0.056(2) Uani 0.50 1 d PDU H -1
C2T C 0.5003(13) 0.6983(3) 0.749(2) 0.0537(10) Uani 0.50 1 d PDU H -1
H2T H 0.5027 0.7603 0.7394 0.064 Uiso 0.50 1 calc PR H -1
C3T C 0.4669(5) 0.6676(5) 0.8027(7) 0.063(2) Uani 0.50 1 d PDU H -1
H3T H 0.4485 0.7078 0.8328 0.075 Uiso 0.50 1 calc PR H -1
C4T C 0.4615(4) 0.5765(5) 0.8109(5) 0.084(3) Uani 0.50 1 d PDU H -1
H4T H 0.4387 0.5537 0.8465 0.101 Uiso 0.50 1 calc PR H -1
C5T C 0.4890(5) 0.5182(5) 0.7673(8) 0.093(4) Uani 0.50 1 d PDU H -1
H5T H 0.4840 0.4560 0.7727 0.111 Uiso 0.50 1 calc PR H -1
C6T C 0.5235(5) 0.5481(5) 0.7166(8) 0.081(3) Uani 0.50 1 d PDU H -1
H6T H 0.5423 0.5077 0.6872 0.097 Uiso 0.50 1 calc PR H -1
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
C8 Pd1 C9 93.5(5) 7_657 .
C8 Pd1 C7 171.7(7) 7_657 .
C9 Pd1 C7 94.8(5) . .
C8 Pd1 C2 4.4(9) 7_657 .
C9 Pd1 C2 93.1(4) . .
C7 Pd1 C2 170.7(7) . .
C8 Pd1 C5 170.3(7) 7_657 7_657
C9 Pd1 C5 94.7(5) . 7_657
C7 Pd1 C5 5.6(8) . 7_657
C2 Pd1 C5 172.1(6) . 7_657
C8 Pd1 C6 137.0(7) 7_657 .
C9 Pd1 C6 125.4(5) . .
C7 Pd1 C6 35.7(3) . .
C2 Pd1 C6 138.9(7) . .
C5 Pd1 C6 33.5(10) 7_657 .
C8 Pd1 C6 33.9(4) 7_657 7_657
C9 Pd1 C6 121.2(4) . 7_657
C7 Pd1 C6 138.8(7) . 7_657
C2 Pd1 C6 32.0(8) . 7_657
C5 Pd1 C6 141.2(7) 7_657 7_657
C6 Pd1 C6 113.4(5) . 7_657
C8 Pd1 C1 137.5(7) 7_657 7_657
C9 Pd1 C1 122.5(4) . 7_657
C7 Pd1 C1 35.8(9) . 7_657
C2 Pd1 C1 139.8(6) . 7_657
C5 Pd1 C1 32.9(3) 7_657 7_657
C6 Pd1 C1 4.6(9) . 7_657
C6 Pd1 C1 116.2(7) 7_657 7_657
C8 Pd1 Pd1 83.0(5) 7_657 7_657
C9 Pd1 Pd1 175.87(5) . 7_657
C7 Pd1 Pd1 88.7(5) . 7_657
C2 Pd1 Pd1 83.2(4) . 7_657
C5 Pd1 Pd1 89.0(5) 7_657 7_657
C6 Pd1 Pd1 58.7(5) . 7_657
C6 Pd1 Pd1 54.8(4) 7_657 7_657
C1 Pd1 Pd1 61.6(4) 7_657 7_657
C9 N1 C10 112.22(14) . .
C9 N1 C21 126.46(15) . .
C10 N1 C21 121.25(14) . .
C9 N2 C11 112.01(14) . .
C9 N2 C41 125.55(14) . .
C11 N2 C41 122.16(14) . .
C2 C1 C5 114.3(18) . .
C2 C1 Pd1 105.5(10) . 7_657
C5 C1 Pd1 59.8(7) . 7_657
C2 C1 H1 119(4) . .
C5 C1 H1 124(5) . .
Pd1 C1 H1 117(4) 7_657 .
C1 C2 C3 101.8(13) . .
C1 C2 Pd1 93.0(11) . .
C3 C2 Pd1 98.3(7) . .
C1 C2 H2 129(3) . .
C3 C2 H2 128(3) . .
Pd1 C2 H2 90(3) . .
C4 C3 C2 110.7(7) . .
C4 C3 H3 124.7 . .
C2 C3 H3 124.7 . .
C3 C4 C5 110.8(8) . .
C3 C4 H4 124.6 . .
C5 C4 H4 124.6 . .
C1 C5 C4 102.4(14) . .
C1 C5 Pd1 87.3(9) . 7_657
C4 C5 Pd1 94.8(7) . 7_657
C1 C5 H5 122(3) . .
C4 C5 H5 135(3) . .
Pd1 C5 H5 94(3) 7_657 .
C8 C6 C7 117.8(19) . .
C8 C6 Pd1 110.4(10) . .
C7 C6 Pd1 58.9(8) . .
C8 C6 Pd1 54.0(8) . 7_657
C7 C6 Pd1 115.1(10) . 7_657
Pd1 C6 Pd1 66.6(5) . 7_657
C8 C6 H6 123(5) . .
C7 C6 H6 119(5) . .
Pd1 C6 H6 100(4) . .
Pd1 C6 H6 102(4) 7_657 .
C6 C7 Pd1 85.4(9) . .
C6 C7 H7A 114.4 . .
Pd1 C7 H7A 114.4 . .
C6 C7 H7B 114.4 . .
Pd1 C7 H7B 114.4 . .
H7A C7 H7B 111.5 . .
C6 C8 Pd1 92.2(11) . 7_657
C6 C8 H8A 113.3 . .
Pd1 C8 H8A 113.3 7_657 .
C6 C8 H8B 113.3 . .
Pd1 C8 H8B 113.3 7_657 .
H8A C8 H8B 110.6 . .
N1 C9 N2 102.51(14) . .
N1 C9 Pd1 129.77(12) . .
N2 C9 Pd1 127.65(12) . .
C11 C10 N1 106.41(15) . .
C11 C10 H10 126.8 . .
N1 C10 H10 126.8 . .
C10 C11 N2 106.84(15) . .
C10 C11 H11 126.6 . .
N2 C11 H11 126.6 . .
C22 C21 C26 122.31(17) . .
C22 C21 N1 119.46(17) . .
C26 C21 N1 118.15(17) . .
C23 C22 C21 117.43(19) . .
C23 C22 C27 118.20(19) . .
C21 C22 C27 124.37(17) . .
C24 C23 C22 121.4(2) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C25 C24 C23 120.2(2) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 121.2(2) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C25 C26 C21 117.52(19) . .
C25 C26 C30 118.64(18) . .
C21 C26 C30 123.84(16) . .
C22 C27 C29 109.95(18) . .
C22 C27 C28 110.59(17) . .
C29 C27 C28 111.05(19) . .
C22 C27 H27 108.4 . .
C29 C27 H27 108.4 . .
C28 C27 H27 108.4 . .
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 . .
C26 C30 C31 110.71(18) . .
C26 C30 C32 112.21(18) . .
C31 C30 C32 109.08(19) . .
C26 C30 H30 108.2 . .
C31 C30 H30 108.2 . .
C32 C30 H30 108.2 . .
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 . .
C46 C41 C42 122.58(16) . .
C46 C41 N2 118.39(16) . .
C42 C41 N2 118.98(16) . .
C43 C42 C41 117.15(18) . .
C43 C42 C47 118.65(17) . .
C41 C42 C47 124.20(16) . .
C42 C47 C48 112.35(18) . .
C42 C47 C49 110.68(17) . .
C48 C47 C49 109.13(17) . .
C42 C47 H47 108.2 . .
C48 C47 H47 108.2 . .
C49 C47 H47 108.2 . .
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 121.47(19) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C43 C44 C45 120.25(19) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C44 C45 C46 121.0(2) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C45 C46 C41 117.50(18) . .
C45 C46 C50 119.41(18) . .
C41 C46 C50 122.99(17) . .
C51A C50 C46 110.6(6) . .
C51A C50 C52 124.9(6) . .
C46 C50 C52 112.1(6) . .
C51A C50 C52A 111.9(6) . .
C46 C50 C52A 113.8(6) . .
C52 C50 C52A 16.1(5) . .
C51A C50 C51 20.7(5) . .
C46 C50 C51 109.2(4) . .
C52 C50 C51 110.1(5) . .
C52A C50 C51 95.1(5) . .
C51A C50 H50 88.9 . .
C46 C50 H50 108.4 . .
C52 C50 H50 108.4 . .
C52A C50 H50 120.6 . .
C51 C50 H50 108.4 . .
C51A C50 H50A 106.7 . .
C46 C50 H50A 106.7 . .
C52 C50 H50A 92.6 . .
C52A C50 H50A 106.7 . .
C51 C50 H50A 125.1 . .
H50 C50 H50A 18.9 . .
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 . .
C50 C51A H51D 109.5 . .
C50 C51A H51E 109.5 . .
H51D C51A H51E 109.5 . .
C50 C51A H51F 109.5 . .
H51D C51A H51F 109.5 . .
H51E C51A H51F 109.5 . .
C50 C52A H52D 109.5 . .
C50 C52A H52E 109.5 . .
H52D C52A H52E 109.5 . .
C50 C52A H52F 109.5 . .
H52D C52A H52F 109.5 . .
H52E C52A H52F 109.5 . .
C6S C1S C2S 116.4(8) . .
C6S C1S C7S 124.0(8) . .
C2S C1S C7S 119.4(8) . .
C1S C2S C3S 120.8(8) . .
C1S C2S H2S 119.6 . .
C3S C2S H2S 119.6 . .
C2S C3S C4S 123.1(7) . .
C2S C3S H3S 118.4 . .
C4S C3S H3S 118.4 . .
C3S C4S C5S 114.8(8) . .
C3S C4S H4S 122.6 . .
C5S C4S H4S 122.6 . .
C6S C5S C4S 122.2(9) . .
C6S C5S H5S 118.9 . .
C4S C5S H5S 118.9 . .
C1S C6S C5S 122.1(9) . .
C1S C6S H6S 118.9 . .
C5S C6S H6S 118.9 . .
C6T C1T C2T 120.6(8) . .
C6T C1T C7T 120.5(9) . .
C2T C1T C7T 118.8(7) . .
C1T C2T C3T 120.9(6) . .
C1T C2T H2T 119.6 . .
C3T C2T H2T 119.6 . .
C4T C3T C2T 118.0(7) . .
C4T C3T H3T 121.0 . .
C2T C3T H3T 121.0 . .
C3T C4T C5T 120.5(8) . .
C3T C4T H4T 119.7 . .
C5T C4T H4T 119.7 . .
C6T C5T C4T 121.7(8) . .
C6T C5T H5T 119.1 . .
C4T C5T H5T 119.1 . .
C5T C6T C1T 118.0(9) . .
C5T C6T H6T 121.0 . .
C1T C6T H6T 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C8 2.037(13) 7_657
Pd1 C9 2.0539(17) .
Pd1 C7 2.067(15) .
Pd1 C2 2.258(14) .
Pd1 C5 2.277(14) 7_657
Pd1 C6 2.407(16) .
Pd1 C6 2.517(19) 7_657
Pd1 C1 2.631(14) 7_657
Pd1 Pd1 2.7050(3) 7_657
N1 C9 1.370(2) .
N1 C10 1.392(2) .
N1 C21 1.449(2) .
N2 C9 1.370(2) .
N2 C11 1.391(2) .
N2 C41 1.446(2) .
C1 C2 1.427(10) .
C1 C5 1.430(10) .
C1 Pd1 2.631(14) 7_657
C1 H1 0.970(19) .
C2 C3 1.477(17) .
C2 H2 0.940(19) .
C3 C4 1.361(5) .
C3 H3 0.9500 .
C4 C5 1.460(16) .
C4 H4 0.9500 .
C5 Pd1 2.277(14) 7_657
C5 H5 0.944(19) .
C6 C8 1.405(10) .
C6 C7 1.411(10) .
C6 Pd1 2.517(19) 7_657
C6 H6 0.976(19) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 Pd1 2.037(13) 7_657
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C10 C11 1.341(2) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C21 C22 1.397(3) .
C21 C26 1.403(3) .
C22 C23 1.396(3) .
C22 C27 1.517(3) .
C23 C24 1.377(3) .
C23 H23 0.9500 .
C24 C25 1.376(3) .
C24 H24 0.9500 .
C25 C26 1.396(3) .
C25 H25 0.9500 .
C26 C30 1.517(3) .
C27 C29 1.528(3) .
C27 C28 1.529(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 .
C30 C31 1.523(3) .
C30 C32 1.535(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 .
C41 C46 1.399(3) .
C41 C42 1.402(3) .
C42 C43 1.397(3) .
C42 C47 1.517(3) .
C47 C48 1.531(3) .
C47 C49 1.538(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 1.373(3) .
C43 H43 0.9500 .
C44 C45 1.382(3) .
C44 H44 0.9500 .
C45 C46 1.395(3) .
C45 H45 0.9500 .
C46 C50 1.517(3) .
C50 C51A 1.445(13) .
C50 C52 1.520(12) .
C50 C52A 1.526(14) .
C50 C51 1.590(9) .
C50 H50 1.0000 .
C50 H50A 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 .
C51A H51D 0.9800 .
C51A H51E 0.9800 .
C51A H51F 0.9800 .
C52A H52D 0.9800 .
C52A H52E 0.9800 .
C52A H52F 0.9800 .
C7S C1S 1.460(13) .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
C1S C6S 1.372(7) .
C1S C2S 1.377(7) .
C2S C3S 1.383(7) .
C2S H2S 0.9500 .
C3S C4S 1.385(7) .
C3S H3S 0.9500 .
C4S C5S 1.387(7) .
C4S H4S 0.9500 .
C5S C6S 1.378(7) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7T C1T 1.459(12) .
C7T H7T1 0.9800 .
C7T H7T2 0.9800 .
C7T H7T3 0.9800 .
C1T C6T 1.391(6) .
C1T C2T 1.392(7) .
C2T C3T 1.393(7) .
C2T H2T 0.9500 .
C3T C4T 1.387(7) .
C3T H3T 0.9500 .
C4T C5T 1.390(7) .
C4T H4T 0.9500 .
C5T C6T 1.378(7) .
C5T H5T 0.9500 .
C6T H6T 0.9500 .
