#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:32:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178903 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/32/4113244.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_4113244
loop_
_publ_author_name
'Connie C. Lu'
'Jonas C. Peters'
_publ_section_title
;
 Synthetic, Structural, and Mechanistic Aspects of an Amine Activation
 Process Mediated at a Zwitterionic Pd(II) Center
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15818
_journal_page_last               15832
_journal_paper_doi               10.1021/ja046415s
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C52 H60 B N P2 Pd'
_chemical_formula_weight         878.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 107.570(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9776(11)
_cell_length_b                   19.4418(16)
_cell_length_c                   18.1205(15)
_cell_measurement_reflns_used    6911
_cell_measurement_temperature    98
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.40
_cell_volume                     4358.7(6)
_computing_cell_refinement       'Bruker SMART v5.606, Bruker SAINT v6.29'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.29'
_computing_molecular_graphics    'Diamond, Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      98
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART 1000 ccd'
_diffrn_measurement_method       'ω scans at 7 fixed φ values'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77250
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  'first 75 scans recollected at end of runs'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.140
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.745
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.745
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.02P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                7523
_reflns_number_total             10404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046415ssi20040707_052035_3.cif
_cod_data_source_block           complex8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4113244
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
Pd Pd 0.32785(2) 0.862125(13) 0.752128(14) 0.01800(7) Uani 1 1 d .
P1 P 0.16368(7) 0.90896(4) 0.76057(5) 0.01669(18) Uani 1 1 d .
P2 P 0.36844(7) 0.95596(4) 0.69323(5) 0.01730(18) Uani 1 1 d .
N N 0.3772(2) 0.75687(13) 0.78699(15) 0.0178(6) Uani 1 1 d .
B B 0.2425(3) 1.05341(18) 0.7648(2) 0.0175(8) Uani 1 1 d .
C1 C 0.1423(2) 0.99769(15) 0.72883(18) 0.0170(7) Uani 1 1 d .
H1A H 0.1249 0.9982 0.6717 0.020 Uiso 1 1 calc R
H1B H 0.0777 1.0148 0.7414 0.020 Uiso 1 1 calc R
C2 C 0.3568(3) 1.03532(16) 0.74185(19) 0.0198(7) Uani 1 1 d .
H2A H 0.4175 1.0367 0.7905 0.024 Uiso 1 1 calc R
H2B H 0.3685 1.0734 0.7091 0.024 Uiso 1 1 calc R
C3 C 0.2054(3) 1.13006(16) 0.72895(18) 0.0194(7) Uani 1 1 d .
C4 C 0.1058(3) 1.14704(17) 0.67776(19) 0.0257(8) Uani 1 1 d .
H4 H 0.0522 1.1122 0.6623 0.031 Uiso 1 1 calc R
C5 C 0.0810(3) 1.21287(19) 0.6481(2) 0.0327(9) Uani 1 1 d .
H5 H 0.0108 1.2226 0.6144 0.039 Uiso 1 1 calc R
C6 C 0.1576(3) 1.26389(19) 0.6671(2) 0.0352(10) Uani 1 1 d .
H6 H 0.1422 1.3084 0.6449 0.042 Uiso 1 1 calc R
C7 C 0.2575(3) 1.24956(18) 0.7192(2) 0.0366(10) Uani 1 1 d .
H7 H 0.3109 1.2845 0.7340 0.044 Uiso 1 1 calc R
C8 C 0.2795(3) 1.18372(17) 0.7498(2) 0.0295(8) Uani 1 1 d .
H8 H 0.3479 1.1750 0.7865 0.035 Uiso 1 1 calc R
C9 C 0.2670(2) 1.05378(15) 0.85887(19) 0.0185(7) Uani 1 1 d .
C10 C 0.3396(3) 1.00964(17) 0.90886(19) 0.0253(8) Uani 1 1 d .
H10 H 0.3830 0.9806 0.8882 0.030 Uiso 1 1 calc R
C11 C 0.3518(3) 1.00595(19) 0.9875(2) 0.0339(9) Uani 1 1 d .
H11 H 0.4014 0.9743 1.0194 0.041 Uiso 1 1 calc R
C12 C 0.2911(3) 1.0488(2) 1.0189(2) 0.0346(9) Uani 1 1 d .
H12 H 0.2990 1.0470 1.0727 0.042 Uiso 1 1 calc R
C13 C 0.2196(3) 1.09392(19) 0.9723(2) 0.0298(8) Uani 1 1 d .
H13 H 0.1780 1.1235 0.9938 0.036 Uiso 1 1 calc R
C14 C 0.2077(3) 1.09655(17) 0.89346(19) 0.0239(8) Uani 1 1 d .
H14 H 0.1578 1.1283 0.8620 0.029 Uiso 1 1 calc R
C15 C 0.1233(3) 0.89991(16) 0.84834(18) 0.0202(7) Uani 1 1 d .
C16 C 0.1687(3) 0.84729(17) 0.90012(19) 0.0241(8) Uani 1 1 d .
H16 H 0.2244 0.8196 0.8916 0.029 Uiso 1 1 calc R
C17 C 0.1336(3) 0.83476(19) 0.9641(2) 0.0291(8) Uani 1 1 d .
H17 H 0.1647 0.7985 0.9988 0.035 Uiso 1 1 calc R
C18 C 0.0535(3) 0.87505(18) 0.9771(2) 0.0292(9) Uani 1 1 d .
H18 H 0.0288 0.8660 1.0204 0.035 Uiso 1 1 calc R
C19 C 0.0091(3) 0.92826(18) 0.9277(2) 0.0297(9) Uani 1 1 d .
H19 H -0.0452 0.9565 0.9373 0.036 Uiso 1 1 calc R
C20 C 0.0443(3) 0.94040(17) 0.8633(2) 0.0255(8) Uani 1 1 d .
H20 H 0.0134 0.9771 0.8292 0.031 Uiso 1 1 calc R
C21 C 0.0559(2) 0.86119(16) 0.69002(18) 0.0186(6) Uani 1 1 d .
C22 C -0.0342(3) 0.83369(17) 0.7026(2) 0.0244(8) Uani 1 1 d .
H22 H -0.0459 0.8405 0.7514 0.029 Uiso 1 1 calc R
C23 C -0.1091(3) 0.79602(18) 0.6460(2) 0.0309(9) Uani 1 1 d .
H23 H -0.1705 0.7770 0.6566 0.037 Uiso 1 1 calc R
C24 C -0.0945(3) 0.78604(18) 0.5739(2) 0.0306(9) Uani 1 1 d .
H24 H -0.1460 0.7610 0.5347 0.037 Uiso 1 1 calc R
C25 C -0.0046(3) 0.8130(2) 0.5605(2) 0.0336(9) Uani 1 1 d .
H25 H 0.0065 0.8065 0.5115 0.040 Uiso 1 1 calc R
C26 C 0.0703(3) 0.84952(18) 0.6173(2) 0.0286(8) Uani 1 1 d .
H26 H 0.1328 0.8671 0.6070 0.034 Uiso 1 1 calc R
C27 C 0.2841(3) 0.96418(17) 0.59280(18) 0.0202(7) Uani 1 1 d .
C28 C 0.2231(3) 1.02282(19) 0.5643(2) 0.0263(8) Uani 1 1 d .
H28 H 0.2293 1.0623 0.5963 0.032 Uiso 1 1 calc R
C29 C 0.1538(3) 1.0236(2) 0.4897(2) 0.0360(10) Uani 1 1 d .
H29 H 0.1122 1.0636 0.4709 0.043 Uiso 1 1 calc R
C30 C 0.1440(3) 0.9679(2) 0.4425(2) 0.0388(10) Uani 1 1 d .
H30 H 0.0949 0.9690 0.3916 0.047 Uiso 1 1 calc R
C31 C 0.2053(3) 0.9098(2) 0.4684(2) 0.0353(9) Uani 1 1 d .
H31 H 0.1997 0.8713 0.4351 0.042 Uiso 1 1 calc R
C32 C 0.2754(3) 0.90786(18) 0.54367(19) 0.0267(8) Uani 1 1 d .
H32 H 0.3176 0.8679 0.5617 0.032 Uiso 1 1 calc R
C33 C 0.5055(2) 0.95595(16) 0.68380(19) 0.0188(7) Uani 1 1 d .
C34 C 0.5288(3) 0.97522(17) 0.6169(2) 0.0250(8) Uani 1 1 d .
H34 H 0.4722 0.9909 0.5735 0.030 Uiso 1 1 calc R
C35 C 0.6329(3) 0.97200(18) 0.6125(2) 0.0291(8) Uani 1 1 d .
H35 H 0.6475 0.9853 0.5662 0.035 Uiso 1 1 calc R
C36 C 0.7154(3) 0.94965(17) 0.6748(2) 0.0280(8) Uani 1 1 d .
H36 H 0.7866 0.9459 0.6709 0.034 Uiso 1 1 calc R
C37 C 0.6958(3) 0.93262(17) 0.7428(2) 0.0275(9) Uani 1 1 d .
H37 H 0.7537 0.9192 0.7866 0.033 Uiso 1 1 calc R
C38 C 0.5900(3) 0.93504(16) 0.7472(2) 0.0229(8) Uani 1 1 d .
H38 H 0.5759 0.9223 0.7939 0.027 Uiso 1 1 calc R
C39 C 0.4428(3) 0.79225(16) 0.7478(2) 0.0225(7) Uani 1 1 d .
H39 H 0.5157 0.8044 0.7836 0.027 Uiso 1 1 calc R
C40 C 0.4484(3) 0.76870(18) 0.6698(2) 0.0274(8) Uani 1 1 d .
H40A H 0.4869 0.7247 0.6755 0.033 Uiso 1 1 calc R
H40B H 0.4869 0.8031 0.6486 0.033 Uiso 1 1 calc R
H40C H 0.3750 0.7629 0.6345 0.033 Uiso 1 1 calc R
C41 C 0.4288(3) 0.74460(17) 0.87198(19) 0.0235(8) Uani 1 1 d .
H41 H 0.3719 0.7244 0.8923 0.028 Uiso 1 1 calc R
C42 C 0.4665(3) 0.81080(17) 0.91664(19) 0.0252(8) Uani 1 1 d .
H42A H 0.4059 0.8440 0.9050 0.030 Uiso 1 1 calc R
H42B H 0.5255 0.8314 0.8998 0.030 Uiso 1 1 calc R
C43 C 0.5065(3) 0.7974(2) 1.0036(2) 0.0337(9) Uani 1 1 d .
H43A H 0.4463 0.7800 1.0213 0.040 Uiso 1 1 calc R
H43B H 0.5325 0.8410 1.0313 0.040 Uiso 1 1 calc R
C44 C 0.5984(3) 0.7448(2) 1.0226(2) 0.0337(9) Uani 1 1 d .
H44A H 0.6619 0.7649 1.0112 0.040 Uiso 1 1 calc R
H44B H 0.6195 0.7338 1.0785 0.040 Uiso 1 1 calc R
C45 C 0.5656(3) 0.6792(2) 0.9764(2) 0.0353(9) Uani 1 1 d .
H45A H 0.5095 0.6555 0.9937 0.042 Uiso 1 1 calc R
H45B H 0.6290 0.6483 0.9866 0.042 Uiso 1 1 calc R
C46 C 0.5221(3) 0.69308(19) 0.8898(2) 0.0317(9) Uani 1 1 d .
H46A H 0.4967 0.6494 0.8622 0.038 Uiso 1 1 calc R
H46B H 0.5808 0.7115 0.8710 0.038 Uiso 1 1 calc R
C47 C 0.2952(3) 0.70750(16) 0.7415(2) 0.0223(7) Uani 1 1 d .
H47 H 0.2689 0.7268 0.6880 0.027 Uiso 1 1 calc R
C48 C 0.3371(3) 0.63466(17) 0.7328(2) 0.0291(8) Uani 1 1 d .
H48A H 0.4041 0.6376 0.7175 0.035 Uiso 1 1 calc R
H48B H 0.3537 0.6097 0.7826 0.035 Uiso 1 1 calc R
C49 C 0.2504(3) 0.59682(18) 0.6712(2) 0.0369(10) Uani 1 1 d .
H49A H 0.2756 0.5497 0.6651 0.044 Uiso 1 1 calc R
H49B H 0.2367 0.6209 0.6210 0.044 Uiso 1 1 calc R
C50 C 0.1447(3) 0.59295(19) 0.6931(2) 0.0381(10) Uani 1 1 d .
H50A H 0.0877 0.5716 0.6501 0.046 Uiso 1 1 calc R
H50B H 0.1561 0.5633 0.7393 0.046 Uiso 1 1 calc R
C51 C 0.1071(3) 0.66326(18) 0.7102(2) 0.0338(9) Uani 1 1 d .
H51A H 0.0441 0.6579 0.7296 0.041 Uiso 1 1 calc R
H51B H 0.0836 0.6902 0.6616 0.041 Uiso 1 1 calc R
C52 C 0.1958(3) 0.70259(18) 0.7698(2) 0.0261(8) Uani 1 1 d .
H52A H 0.2147 0.6784 0.8202 0.031 Uiso 1 1 calc R
H52B H 0.1700 0.7493 0.7769 0.031 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0450
0.00 0.00 1.00 0.0450
1.00 -1.00 -1.00 0.0700
-1.00 1.00 1.00 0.0700
-5.00 -5.00 4.00 0.0600
5.00 7.00 -2.00 0.0650
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C39 Pd N 39.70(11) y
C39 Pd P2 104.04(9) y
N Pd P2 143.75(7) y
C39 Pd P1 160.81(9) y
N Pd P1 122.31(7) y
P2 Pd P1 93.60(3) y
C1 P1 C15 108.13(15) ?
C1 P1 C21 104.40(14) ?
C15 P1 C21 101.48(14) ?
C1 P1 Pd 113.62(10) ?
C15 P1 Pd 121.34(11) ?
C21 P1 Pd 105.77(10) ?
C2 P2 C27 107.36(15) ?
C2 P2 C33 105.75(14) ?
C27 P2 C33 102.31(14) ?
C2 P2 Pd 113.23(11) ?
C27 P2 Pd 112.79(11) ?
C33 P2 Pd 114.51(11) ?
C39 N C47 117.9(3) ?
C39 N C41 115.8(3) ?
C47 N C41 119.3(2) ?
C39 N Pd 64.78(16) ?
C47 N Pd 110.33(18) ?
C41 N Pd 116.58(19) ?
C9 B C3 110.5(3) ?
C9 B C1 107.0(3) ?
C3 B C1 109.6(3) ?
C9 B C2 110.3(3) ?
C3 B C2 105.4(3) ?
C1 B C2 114.0(3) ?
B C1 P1 117.9(2) ?
B C1 H1A 107.8 ?
P1 C1 H1A 107.8 ?
B C1 H1B 107.8 ?
P1 C1 H1B 107.8 ?
H1A C1 H1B 107.2 ?
B C2 P2 120.4(2) ?
B C2 H2A 107.2 ?
P2 C2 H2A 107.2 ?
B C2 H2B 107.2 ?
P2 C2 H2B 107.2 ?
H2A C2 H2B 106.9 ?
C4 C3 C8 115.6(3) ?
C4 C3 B 125.9(3) ?
C8 C3 B 118.5(3) ?
C3 C4 C5 122.7(3) ?
C3 C4 H4 118.7 ?
C5 C4 H4 118.7 ?
C6 C5 C4 120.2(4) ?
C6 C5 H5 119.9 ?
C4 C5 H5 119.9 ?
C5 C6 C7 119.0(3) ?
C5 C6 H6 120.5 ?
C7 C6 H6 120.5 ?
C6 C7 C8 119.7(4) ?
C6 C7 H7 120.2 ?
C8 C7 H7 120.2 ?
C7 C8 C3 122.7(4) ?
C7 C8 H8 118.7 ?
C3 C8 H8 118.7 ?
C10 C9 C14 115.5(3) ?
C10 C9 B 123.8(3) ?
C14 C9 B 120.5(3) ?
C11 C10 C9 123.1(3) ?
C11 C10 H10 118.4 ?
C9 C10 H10 118.4 ?
C12 C11 C10 119.3(3) ?
C12 C11 H11 120.4 ?
C10 C11 H11 120.4 ?
C13 C12 C11 119.8(3) ?
C13 C12 H12 120.1 ?
C11 C12 H12 120.1 ?
C12 C13 C14 120.2(3) ?
C12 C13 H13 119.9 ?
C14 C13 H13 119.9 ?
C13 C14 C9 122.1(3) ?
C13 C14 H14 119.0 ?
C9 C14 H14 119.0 ?
C20 C15 C16 118.3(3) ?
C20 C15 P1 122.7(3) ?
C16 C15 P1 118.9(2) ?
C17 C16 C15 120.8(3) ?
C17 C16 H16 119.6 ?
C15 C16 H16 119.6 ?
C18 C17 C16 119.8(3) ?
C18 C17 H17 120.1 ?
C16 C17 H17 120.1 ?
C19 C18 C17 120.4(3) ?
C19 C18 H18 119.8 ?
C17 C18 H18 119.8 ?
C18 C19 C20 119.5(3) ?
C18 C19 H19 120.2 ?
C20 C19 H19 120.2 ?
C15 C20 C19 121.1(3) ?
C15 C20 H20 119.4 ?
C19 C20 H20 119.4 ?
C22 C21 C26 117.1(3) ?
C22 C21 P1 126.3(2) ?
C26 C21 P1 116.5(2) ?
C21 C22 C23 121.7(3) ?
C21 C22 H22 119.1 ?
C23 C22 H22 119.1 ?
C24 C23 C22 120.3(3) ?
C24 C23 H23 119.9 ?
C22 C23 H23 119.9 ?
C25 C24 C23 118.7(3) ?
C25 C24 H24 120.6 ?
C23 C24 H24 120.6 ?
C24 C25 C26 120.7(3) ?
C24 C25 H25 119.7 ?
C26 C25 H25 119.7 ?
C25 C26 C21 121.4(3) ?
C25 C26 H26 119.3 ?
C21 C26 H26 119.3 ?
C32 C27 C28 118.6(3) ?
C32 C27 P2 118.5(3) ?
C28 C27 P2 122.9(3) ?
C29 C28 C27 120.0(4) ?
C29 C28 H28 120.0 ?
C27 C28 H28 120.0 ?
C30 C29 C28 121.1(4) ?
C30 C29 H29 119.4 ?
C28 C29 H29 119.4 ?
C29 C30 C31 120.2(4) ?
C29 C30 H30 119.9 ?
C31 C30 H30 119.9 ?
C30 C31 C32 119.6(4) ?
C30 C31 H31 120.2 ?
C32 C31 H31 120.2 ?
C31 C32 C27 120.5(4) ?
C31 C32 H32 119.7 ?
C27 C32 H32 119.7 ?
C34 C33 C38 118.5(3) ?
C34 C33 P2 123.6(3) ?
C38 C33 P2 117.9(2) ?
C35 C34 C33 121.0(3) ?
C35 C34 H34 119.5 ?
C33 C34 H34 119.5 ?
C36 C35 C34 120.2(3) ?
C36 C35 H35 119.9 ?
C34 C35 H35 119.9 ?
C35 C36 C37 120.4(3) ?
C35 C36 H36 119.8 ?
C37 C36 H36 119.8 ?
C36 C37 C38 119.6(3) ?
C36 C37 H37 120.2 ?
C38 C37 H37 120.2 ?
C33 C38 C37 120.3(3) ?
C33 C38 H38 119.8 ?
C37 C38 H38 119.8 ?
N C39 C40 121.4(3) ?
N C39 Pd 75.51(17) ?
C40 C39 Pd 118.8(2) ?
N C39 H39 112.1 ?
C40 C39 H39 112.1 ?
Pd C39 H39 112.1 ?
C39 C40 H40A 109.5 ?
C39 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
C39 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
N C41 C42 112.5(3) ?
N C41 C46 113.6(3) ?
C42 C41 C46 109.6(3) ?
N C41 H41 106.9 ?
C42 C41 H41 106.9 ?
C46 C41 H41 106.9 ?
C41 C42 C43 111.1(3) ?
C41 C42 H42A 109.4 ?
C43 C42 H42A 109.4 ?
C41 C42 H42B 109.4 ?
C43 C42 H42B 109.4 ?
H42A C42 H42B 108.0 ?
C42 C43 C44 110.2(3) ?
C42 C43 H43A 109.6 ?
C44 C43 H43A 109.6 ?
C42 C43 H43B 109.6 ?
C44 C43 H43B 109.6 ?
H43A C43 H43B 108.1 ?
C45 C44 C43 111.7(3) ?
C45 C44 H44A 109.3 ?
C43 C44 H44A 109.3 ?
C45 C44 H44B 109.3 ?
C43 C44 H44B 109.3 ?
H44A C44 H44B 107.9 ?
C44 C45 C46 112.1(3) ?
C44 C45 H45A 109.2 ?
C46 C45 H45A 109.2 ?
C44 C45 H45B 109.2 ?
C46 C45 H45B 109.2 ?
H45A C45 H45B 107.9 ?
C45 C46 C41 110.9(3) ?
C45 C46 H46A 109.5 ?
C41 C46 H46A 109.5 ?
C45 C46 H46B 109.5 ?
C41 C46 H46B 109.5 ?
H46A C46 H46B 108.0 ?
N C47 C52 113.0(3) ?
N C47 C48 115.8(3) ?
C52 C47 C48 109.7(3) ?
N C47 H47 105.9 ?
C52 C47 H47 105.9 ?
C48 C47 H47 105.9 ?
C49 C48 C47 108.3(3) ?
C49 C48 H48A 110.0 ?
C47 C48 H48A 110.0 ?
C49 C48 H48B 110.0 ?
C47 C48 H48B 110.0 ?
H48A C48 H48B 108.4 ?
C48 C49 C50 110.8(3) ?
C48 C49 H49A 109.5 ?
C50 C49 H49A 109.5 ?
C48 C49 H49B 109.5 ?
C50 C49 H49B 109.5 ?
H49A C49 H49B 108.1 ?
C51 C50 C49 112.0(3) ?
C51 C50 H50A 109.2 ?
C49 C50 H50A 109.2 ?
C51 C50 H50B 109.2 ?
C49 C50 H50B 109.2 ?
H50A C50 H50B 107.9 ?
C50 C51 C52 112.1(3) ?
C50 C51 H51A 109.2 ?
C52 C51 H51A 109.2 ?
C50 C51 H51B 109.2 ?
C52 C51 H51B 109.2 ?
H51A C51 H51B 107.9 ?
C51 C52 C47 109.1(3) ?
C51 C52 H52A 109.9 ?
C47 C52 H52A 109.9 ?
C51 C52 H52B 109.9 ?
C47 C52 H52B 109.9 ?
H52A C52 H52B 108.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C39 2.037(3) y
Pd N 2.180(3) y
Pd P2 2.2549(9) y
Pd P1 2.3641(9) y
P1 C1 1.813(3) ?
P1 C15 1.827(3) ?
P1 C21 1.837(3) ?
P2 C2 1.806(3) ?
P2 C27 1.825(3) ?
P2 C33 1.838(3) ?
N C39 1.438(4) y
N C47 1.484(4) y
N C41 1.502(4) y
B C9 1.637(5) ?
B C3 1.639(5) ?
B C1 1.666(5) ?
B C2 1.694(5) ?
C1 H1A 0.9900 ?
C1 H1B 0.9900 ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 C4 1.384(5) ?
C3 C8 1.392(5) ?
C4 C5 1.388(5) ?
C4 H4 0.9500 ?
C5 C6 1.373(5) ?
C5 H5 0.9500 ?
C6 C7 1.382(5) ?
C6 H6 0.9500 ?
C7 C8 1.390(5) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
C9 C10 1.389(4) ?
C9 C14 1.403(4) ?
C10 C11 1.387(5) ?
C10 H10 0.9500 ?
C11 C12 1.382(5) ?
C11 H11 0.9500 ?
C12 C13 1.367(5) ?
C12 H12 0.9500 ?
C13 C14 1.390(4) ?
C13 H13 0.9500 ?
C14 H14 0.9500 ?
C15 C20 1.383(4) ?
C15 C16 1.393(4) ?
C16 C17 1.390(5) ?
C16 H16 0.9500 ?
C17 C18 1.377(5) ?
C17 H17 0.9500 ?
C18 C19 1.376(5) ?
C18 H18 0.9500 ?
C19 C20 1.395(5) ?
C19 H19 0.9500 ?
C20 H20 0.9500 ?
C21 C22 1.366(4) ?
C21 C26 1.403(4) ?
C22 C23 1.390(5) ?
C22 H22 0.9500 ?
C23 C24 1.388(5) ?
C23 H23 0.9500 ?
C24 C25 1.366(5) ?
C24 H24 0.9500 ?
C25 C26 1.381(5) ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C27 C32 1.394(5) ?
C27 C28 1.395(4) ?
C28 C29 1.380(5) ?
C28 H28 0.9500 ?
C29 C30 1.362(6) ?
C29 H29 0.9500 ?
C30 C31 1.379(6) ?
C30 H30 0.9500 ?
C31 C32 1.393(5) ?
C31 H31 0.9500 ?
C32 H32 0.9500 ?
C33 C34 1.386(4) ?
C33 C38 1.388(4) ?
C34 C35 1.379(5) ?
C34 H34 0.9500 ?
C35 C36 1.371(5) ?
C35 H35 0.9500 ?
C36 C37 1.371(5) ?
C36 H36 0.9500 ?
C37 C38 1.401(5) ?
C37 H37 0.9500 ?
C38 H38 0.9500 ?
C39 C40 1.508(4) ?
C39 H39 1.0000 ?
C40 H40A 0.9800 ?
C40 H40B 0.9800 ?
C40 H40C 0.9800 ?
C41 C42 1.520(5) ?
C41 C46 1.529(4) ?
C41 H41 1.0000 ?
C42 C43 1.526(5) ?
C42 H42A 0.9900 ?
C42 H42B 0.9900 ?
C43 C44 1.530(5) ?
C43 H43A 0.9900 ?
C43 H43B 0.9900 ?
C44 C45 1.513(5) ?
C44 H44A 0.9900 ?
C44 H44B 0.9900 ?
C45 C46 1.523(5) ?
C45 H45A 0.9900 ?
C45 H45B 0.9900 ?
C46 H46A 0.9900 ?
C46 H46B 0.9900 ?
C47 C52 1.528(5) ?
C47 C48 1.542(4) ?
C47 H47 1.0000 ?
C48 C49 1.515(5) ?
C48 H48A 0.9900 ?
C48 H48B 0.9900 ?
C49 C50 1.541(5) ?
C49 H49A 0.9900 ?
C49 H49B 0.9900 ?
C50 C51 1.514(5) ?
C50 H50A 0.9900 ?
C50 H50B 0.9900 ?
C51 C52 1.525(5) ?
C51 H51A 0.9900 ?
C51 H51B 0.9900 ?
C52 H52A 0.9900 ?
C52 H52B 0.9900 ?
