#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:32:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178903 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/32/4113245.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_4113245
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            'C43 H44 B N P2 Pd'
_chemical_formula_weight         753.94
_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                 113.5730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6163(10)
_cell_length_b                   29.268(2)
_cell_length_c                   11.5305(9)
_cell_measurement_reflns_used    8067
_cell_measurement_temperature    98
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.22
_cell_volume                     3593.1(5)
_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 0.950
_diffrn_measured_fraction_theta_max 0.951
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            83659
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  'first 620 scans recollected at end of runs'
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       blade
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.607
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.607
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_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          0.0870
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6031
_reflns_number_total             8682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046415ssi20040707_052035_4.cif
_cod_data_source_block           complex9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4113245
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
Pd Pd -0.03439(2) 0.129075(9) 0.17492(2) 0.02423(8) Uani 1 1 d . . .
P1 P -0.01053(8) 0.16262(3) 0.36699(7) 0.01961(18) Uani 1 1 d . A .
P2 P 0.16062(7) 0.09575(3) 0.25775(7) 0.01841(18) Uani 1 1 d . A .
N N -0.1964(3) 0.14083(15) 0.0096(3) 0.0634(12) Uani 0.815(7) 1 d P A 1
C43' C -0.1964(3) 0.14083(15) 0.0096(3) 0.0634(12) Uani 0.185(7) 1 d P A 2
H43' H -0.2055 0.1712 -0.0330 0.076 Uiso 0.185(7) 1 calc PR A 2
B B 0.2455(3) 0.12481(12) 0.5266(3) 0.0195(7) Uani 1 1 d . A .
C1 C 0.0948(3) 0.12985(11) 0.5007(3) 0.0200(7) Uani 1 1 d . . .
H1A H 0.0910 0.1433 0.5779 0.024 Uiso 1 1 calc R A .
H1B H 0.0599 0.0986 0.4925 0.024 Uiso 1 1 calc R . .
C2 C 0.2694(3) 0.12542(10) 0.3934(3) 0.0189(6) Uani 1 1 d . . .
H2A H 0.3539 0.1126 0.4128 0.023 Uiso 1 1 calc R A .
H2B H 0.2713 0.1577 0.3690 0.023 Uiso 1 1 calc R . .
C3 C 0.3265(3) 0.16657(10) 0.6192(3) 0.0207(7) Uani 1 1 d . . .
C4 C 0.3231(3) 0.17157(11) 0.7391(3) 0.0266(8) Uani 1 1 d . A .
H4 H 0.2778 0.1498 0.7655 0.032 Uiso 1 1 calc R . .
C5 C 0.3831(3) 0.20687(12) 0.8198(3) 0.0367(9) Uani 1 1 d . . .
H5 H 0.3771 0.2094 0.8994 0.044 Uiso 1 1 calc R A .
C6 C 0.4518(3) 0.23863(12) 0.7856(3) 0.0377(9) Uani 1 1 d . A .
H6 H 0.4929 0.2630 0.8411 0.045 Uiso 1 1 calc R . .
C7 C 0.4598(3) 0.23458(11) 0.6707(3) 0.0336(8) Uani 1 1 d . . .
H7 H 0.5083 0.2558 0.6470 0.040 Uiso 1 1 calc R A .
C8 C 0.3969(3) 0.19933(11) 0.5886(3) 0.0262(7) Uani 1 1 d . A .
H8 H 0.4021 0.1976 0.5085 0.031 Uiso 1 1 calc R . .
C9 C 0.3005(3) 0.07682(10) 0.6040(3) 0.0183(7) Uani 1 1 d . . .
C10 C 0.4305(3) 0.06959(11) 0.6630(3) 0.0254(8) Uani 1 1 d . A .
H10 H 0.4851 0.0927 0.6567 0.030 Uiso 1 1 calc R . .
C11 C 0.4825(3) 0.03029(12) 0.7301(3) 0.0291(8) Uani 1 1 d . . .
H11 H 0.5712 0.0267 0.7672 0.035 Uiso 1 1 calc R A .
C12 C 0.4068(3) -0.00377(11) 0.7435(3) 0.0298(8) Uani 1 1 d . A .
H12 H 0.4423 -0.0304 0.7918 0.036 Uiso 1 1 calc R . .
C13 C 0.2793(3) 0.00169(11) 0.6857(3) 0.0282(8) Uani 1 1 d . . .
H13 H 0.2254 -0.0216 0.6926 0.034 Uiso 1 1 calc R A .
C14 C 0.2281(3) 0.04087(10) 0.6171(3) 0.0225(7) Uani 1 1 d . A .
H14 H 0.1392 0.0433 0.5770 0.027 Uiso 1 1 calc R . .
C15 C -0.1543(3) 0.16332(10) 0.3969(3) 0.0203(7) Uani 1 1 d . . .
C16 C -0.1752(3) 0.19469(12) 0.4769(3) 0.0319(8) Uani 1 1 d . A .
H16 H -0.1191 0.2196 0.5091 0.038 Uiso 1 1 calc R . .
C17 C -0.2772(3) 0.19007(12) 0.5104(3) 0.0367(9) Uani 1 1 d . . .
H17 H -0.2891 0.2114 0.5668 0.044 Uiso 1 1 calc R A .
C18 C -0.3604(3) 0.15486(12) 0.4622(3) 0.0313(8) Uani 1 1 d . A .
H18 H -0.4306 0.1519 0.4842 0.038 Uiso 1 1 calc R . .
C19 C -0.3418(3) 0.12388(12) 0.3818(3) 0.0319(8) Uani 1 1 d . . .
H19 H -0.3992 0.0994 0.3482 0.038 Uiso 1 1 calc R A .
C20 C -0.2402(3) 0.12824(11) 0.3499(3) 0.0276(7) Uani 1 1 d . A .
H20 H -0.2288 0.1066 0.2940 0.033 Uiso 1 1 calc R . .
C21 C 0.0397(3) 0.22198(10) 0.3907(3) 0.0224(7) Uani 1 1 d . . .
C22 C 0.1043(3) 0.24091(11) 0.5103(3) 0.0255(7) Uani 1 1 d . A .
H22 H 0.1237 0.2225 0.5835 0.031 Uiso 1 1 calc R . .
C23 C 0.1402(3) 0.28619(11) 0.5232(3) 0.0317(8) Uani 1 1 d . . .
H23 H 0.1857 0.2985 0.6051 0.038 Uiso 1 1 calc R A .
C24 C 0.1107(4) 0.31367(12) 0.4182(4) 0.0412(10) Uani 1 1 d . A .
H24 H 0.1364 0.3447 0.4277 0.049 Uiso 1 1 calc R . .
C25 C 0.0435(4) 0.29584(13) 0.2987(3) 0.0479(11) Uani 1 1 d . . .
H25 H 0.0205 0.3149 0.2263 0.057 Uiso 1 1 calc R A .
C26 C 0.0099(4) 0.25031(12) 0.2852(3) 0.0382(9) Uani 1 1 d . A .
H26 H -0.0341 0.2381 0.2029 0.046 Uiso 1 1 calc R . .
C27 C 0.1608(3) 0.03587(10) 0.3007(3) 0.0180(7) Uani 1 1 d . . .
C28 C 0.2737(3) 0.01189(10) 0.3568(3) 0.0209(7) Uani 1 1 d . A .
H28 H 0.3510 0.0271 0.3735 0.025 Uiso 1 1 calc R . .
C29 C 0.2743(3) -0.03355(11) 0.3881(3) 0.0244(7) Uani 1 1 d . . .
H29 H 0.3518 -0.0493 0.4271 0.029 Uiso 1 1 calc R A .
C30 C 0.1631(3) -0.05622(11) 0.3632(3) 0.0282(8) Uani 1 1 d . A .
H30 H 0.1636 -0.0876 0.3847 0.034 Uiso 1 1 calc R . .
C31 C 0.0508(3) -0.03294(12) 0.3065(3) 0.0310(8) Uani 1 1 d . . .
H31 H -0.0264 -0.0485 0.2878 0.037 Uiso 1 1 calc R A .
C32 C 0.0501(3) 0.01299(11) 0.2769(3) 0.0254(7) Uani 1 1 d . A .
H32 H -0.0275 0.0288 0.2398 0.031 Uiso 1 1 calc R . .
C33 C 0.2379(3) 0.09201(10) 0.1472(3) 0.0192(7) Uani 1 1 d . . .
C34 C 0.3369(3) 0.11969(10) 0.1559(3) 0.0235(7) Uani 1 1 d . A .
H34 H 0.3684 0.1415 0.2223 0.028 Uiso 1 1 calc R . .
C35 C 0.3912(3) 0.11608(11) 0.0688(3) 0.0295(8) Uani 1 1 d . . .
H35 H 0.4576 0.1361 0.0743 0.035 Uiso 1 1 calc R A .
C36 C 0.3498(3) 0.08374(12) -0.0256(3) 0.0298(8) Uani 1 1 d . A .
H36 H 0.3887 0.0808 -0.0836 0.036 Uiso 1 1 calc R . .
C37 C 0.2517(3) 0.05583(12) -0.0349(3) 0.0323(9) Uani 1 1 d . . .
H37 H 0.2230 0.0333 -0.0996 0.039 Uiso 1 1 calc R A .
C38 C 0.1944(3) 0.06018(11) 0.0489(3) 0.0300(8) Uani 1 1 d . A .
H38 H 0.1246 0.0413 0.0396 0.036 Uiso 1 1 calc R . .
C39 C -0.2124(5) 0.18435(15) -0.0569(5) 0.0520(17) Uani 0.815(7) 1 d P A 1
H39A H -0.1298 0.1974 -0.0414 0.062 Uiso 0.815(7) 1 calc PR A 1
H39B H -0.2592 0.2055 -0.0262 0.062 Uiso 0.815(7) 1 calc PR A 1
H39C H -0.2589 0.1794 -0.1479 0.062 Uiso 0.815(7) 1 calc PR A 1
C39' C -0.1361(17) 0.1377(6) -0.1196(17) 0.032(6) Uiso 0.185(7) 1 d P A 2
H39D H -0.1518 0.1694 -0.1023 0.038 Uiso 0.185(7) 1 calc PR A 2
H39E H -0.2074 0.1265 -0.1940 0.038 Uiso 0.185(7) 1 calc PR A 2
H39F H -0.0596 0.1364 -0.1359 0.038 Uiso 0.185(7) 1 calc PR A 2
C40 C -0.3072(5) 0.11825(19) 0.0027(5) 0.0815(16) Uani 1 1 d . . .
H40A H -0.3762 0.1231 -0.0814 0.098 Uiso 1 1 calc R A 1
H40B H -0.3341 0.1302 0.0682 0.098 Uiso 1 1 calc R A 1
C41 C -0.2759(5) 0.06918(19) 0.0238(4) 0.0797(18) Uani 1 1 d . A .
H41A H -0.3509 0.0499 -0.0194 0.096 Uiso 1 1 calc R . .
H41B H -0.2390 0.0617 0.1152 0.096 Uiso 1 1 calc R . .
C42 C -0.1796(5) 0.06310(17) -0.0348(4) 0.0670(14) Uani 1 1 d . . .
H42A H -0.1181 0.0388 0.0082 0.080 Uiso 1 1 calc R A 1
H42B H -0.2205 0.0564 -0.1264 0.080 Uiso 1 1 calc R A 1
C43 C -0.1204(5) 0.10918(16) -0.0103(4) 0.0613(13) Uani 0.815(7) 1 d P A 1
H43 H -0.0783 0.1187 -0.0669 0.074 Uiso 0.815(7) 1 calc PR A 1
N' N -0.1204(5) 0.10918(16) -0.0103(4) 0.0613(13) Uani 0.185(7) 1 d P A 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'
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C43 Pd N 38.25(16) y
C43 Pd P2 107.58(15) y
N Pd P2 145.42(13) y
C43 Pd P1 158.75(15) y
N Pd P1 120.96(13) y
P2 Pd P1 93.49(3) y
C1 P1 C21 108.11(14) ?
C1 P1 C15 101.61(13) ?
C21 P1 C15 102.87(14) ?
C1 P1 Pd 111.59(10) ?
C21 P1 Pd 116.95(10) ?
C15 P1 Pd 114.28(10) ?
C2 P2 C27 107.76(14) ?
C2 P2 C33 105.39(14) ?
C27 P2 C33 100.61(13) ?
C2 P2 Pd 113.02(10) ?
C27 P2 Pd 114.57(10) ?
C33 P2 Pd 114.37(10) ?
C43 N C40 108.0(4) ?
C43 N C39 117.4(4) ?
C40 N C39 117.0(4) ?
C43 N Pd 68.6(2) ?
C40 N Pd 115.9(3) ?
C39 N Pd 119.9(3) ?
C3 B C9 106.5(2) ?
C3 B C1 109.8(2) ?
C9 B C1 109.0(2) ?
C3 B C2 109.1(2) ?
C9 B C2 109.7(2) ?
C1 B C2 112.7(2) ?
B C1 P1 120.3(2) ?
B C1 H1A 107.3 ?
P1 C1 H1A 107.3 ?
B C1 H1B 107.3 ?
P1 C1 H1B 107.3 ?
H1A C1 H1B 106.9 ?
B C2 P2 118.7(2) ?
B C2 H2A 107.6 ?
P2 C2 H2A 107.6 ?
B C2 H2B 107.6 ?
P2 C2 H2B 107.6 ?
H2A C2 H2B 107.1 ?
C8 C3 C4 115.3(3) ?
C8 C3 B 125.9(3) ?
C4 C3 B 118.7(3) ?
C5 C4 C3 122.4(3) ?
C5 C4 H4 118.8 ?
C3 C4 H4 118.8 ?
C4 C5 C6 120.4(3) ?
C4 C5 H5 119.8 ?
C6 C5 H5 119.8 ?
C7 C6 C5 119.2(3) ?
C7 C6 H6 120.4 ?
C5 C6 H6 120.4 ?
C6 C7 C8 120.1(3) ?
C6 C7 H7 120.0 ?
C8 C7 H7 120.0 ?
C3 C8 C7 122.6(3) ?
C3 C8 H8 118.7 ?
C7 C8 H8 118.7 ?
C14 C9 C10 114.4(3) ?
C14 C9 B 125.6(3) ?
C10 C9 B 120.0(3) ?
C11 C10 C9 122.8(3) ?
C11 C10 H10 118.6 ?
C9 C10 H10 118.6 ?
C12 C11 C10 120.6(3) ?
C12 C11 H11 119.7 ?
C10 C11 H11 119.7 ?
C13 C12 C11 118.4(3) ?
C13 C12 H12 120.8 ?
C11 C12 H12 120.8 ?
C12 C13 C14 120.6(3) ?
C12 C13 H13 119.7 ?
C14 C13 H13 119.7 ?
C13 C14 C9 123.2(3) ?
C13 C14 H14 118.4 ?
C9 C14 H14 118.4 ?
C20 C15 C16 117.4(3) ?
C20 C15 P1 119.1(2) ?
C16 C15 P1 123.1(2) ?
C15 C16 C17 120.9(3) ?
C15 C16 H16 119.5 ?
C17 C16 H16 119.5 ?
C18 C17 C16 120.1(3) ?
C18 C17 H17 120.0 ?
C16 C17 H17 120.0 ?
C17 C18 C19 119.6(3) ?
C17 C18 H18 120.2 ?
C19 C18 H18 120.2 ?
C18 C19 C20 120.2(3) ?
C18 C19 H19 119.9 ?
C20 C19 H19 119.9 ?
C19 C20 C15 121.8(3) ?
C19 C20 H20 119.1 ?
C15 C20 H20 119.1 ?
C22 C21 C26 118.3(3) ?
C22 C21 P1 122.8(2) ?
C26 C21 P1 118.9(2) ?
C23 C22 C21 120.5(3) ?
C23 C22 H22 119.7 ?
C21 C22 H22 119.7 ?
C24 C23 C22 120.5(3) ?
C24 C23 H23 119.7 ?
C22 C23 H23 119.7 ?
C23 C24 C25 119.8(3) ?
C23 C24 H24 120.1 ?
C25 C24 H24 120.1 ?
C26 C25 C24 119.8(3) ?
C26 C25 H25 120.1 ?
C24 C25 H25 120.1 ?
C25 C26 C21 121.0(3) ?
C25 C26 H26 119.5 ?
C21 C26 H26 119.5 ?
C32 C27 C28 118.5(3) ?
C32 C27 P2 121.0(2) ?
C28 C27 P2 120.5(2) ?
C29 C28 C27 120.7(3) ?
C29 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C30 C29 C28 120.4(3) ?
C30 C29 H29 119.8 ?
C28 C29 H29 119.8 ?
C29 C30 C31 119.4(3) ?
C29 C30 H30 120.3 ?
C31 C30 H30 120.3 ?
C30 C31 C32 120.3(3) ?
C30 C31 H31 119.8 ?
C32 C31 H31 119.8 ?
C27 C32 C31 120.7(3) ?
C27 C32 H32 119.7 ?
C31 C32 H32 119.7 ?
C34 C33 C38 118.2(3) ?
C34 C33 P2 122.8(2) ?
C38 C33 P2 119.1(2) ?
C33 C34 C35 120.7(3) ?
C33 C34 H34 119.6 ?
C35 C34 H34 119.6 ?
C36 C35 C34 120.5(3) ?
C36 C35 H35 119.7 ?
C34 C35 H35 119.7 ?
C37 C36 C35 119.3(3) ?
C37 C36 H36 120.3 ?
C35 C36 H36 120.3 ?
C36 C37 C38 120.5(3) ?
C36 C37 H37 119.7 ?
C38 C37 H37 119.7 ?
C37 C38 C33 120.7(3) ?
C37 C38 H38 119.7 ?
C33 C38 H38 119.7 ?
H39D C39' H39E 109.5 ?
H39D C39' H39F 109.5 ?
H39E C39' H39F 109.5 ?
N C40 C41 106.5(4) ?
N C40 H40A 110.4 ?
C41 C40 H40A 110.4 ?
N C40 H40B 110.4 ?
C41 C40 H40B 110.4 ?
H40A C40 H40B 108.6 ?
C40 C41 C42 102.5(4) ?
C40 C41 H41A 111.3 ?
C42 C41 H41A 111.3 ?
C40 C41 H41B 111.3 ?
C42 C41 H41B 111.3 ?
H41A C41 H41B 109.2 ?
C43 C42 C41 100.0(4) ?
C43 C42 H42A 111.8 ?
C41 C42 H42A 111.8 ?
C43 C42 H42B 111.8 ?
C41 C42 H42B 111.8 ?
H42A C42 H42B 109.5 ?
N C43 C42 111.5(4) ?
N C43 Pd 73.1(2) ?
C42 C43 Pd 116.8(3) ?
N C43 H43 116.1 ?
C42 C43 H43 116.1 ?
Pd C43 H43 116.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C43 2.048(4) y
Pd N 2.104(3) y
Pd P2 2.2945(8) y
Pd P1 2.3354(8) y
P1 C1 1.812(3) ?
P1 C21 1.818(3) ?
P1 C15 1.835(3) ?
P2 C2 1.793(3) ?
P2 C27 1.821(3) ?
P2 C33 1.832(3) ?
N C43 1.361(5) y
N C40 1.420(6) y
N C39 1.460(5) y
B C3 1.648(4) ?
B C9 1.650(5) ?
B C1 1.661(4) ?
B C2 1.666(4) ?
C1 H1A 0.9900 ?
C1 H1B 0.9900 ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 C8 1.394(4) ?
C3 C4 1.407(4) ?
C4 C5 1.378(4) ?
C4 H4 0.9500 ?
C5 C6 1.381(5) ?
C5 H5 0.9500 ?
C6 C7 1.370(5) ?
C6 H6 0.9500 ?
C7 C8 1.394(4) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
C9 C14 1.393(4) ?
C9 C10 1.402(4) ?
C10 C11 1.383(4) ?
C10 H10 0.9500 ?
C11 C12 1.378(5) ?
C11 H11 0.9500 ?
C12 C13 1.370(5) ?
C12 H12 0.9500 ?
C13 C14 1.385(4) ?
C13 H13 0.9500 ?
C14 H14 0.9500 ?
C15 C20 1.383(4) ?
C15 C16 1.390(4) ?
C16 C17 1.392(5) ?
C16 H16 0.9500 ?
C17 C18 1.369(5) ?
C17 H17 0.9500 ?
C18 C19 1.374(5) ?
C18 H18 0.9500 ?
C19 C20 1.375(4) ?
C19 H19 0.9500 ?
C20 H20 0.9500 ?
C21 C22 1.394(4) ?
C21 C26 1.396(4) ?
C22 C23 1.380(4) ?
C22 H22 0.9500 ?
C23 C24 1.377(5) ?
C23 H23 0.9500 ?
C24 C25 1.386(5) ?
C24 H24 0.9500 ?
C25 C26 1.379(5) ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C27 C32 1.376(4) ?
C27 C28 1.398(4) ?
C28 C29 1.377(4) ?
C28 H28 0.9500 ?
C29 C30 1.376(4) ?
C29 H29 0.9500 ?
C30 C31 1.383(4) ?
C30 H30 0.9500 ?
C31 C32 1.386(4) ?
C31 H31 0.9500 ?
C32 H32 0.9500 ?
C33 C34 1.378(4) ?
C33 C38 1.396(4) ?
C34 C35 1.388(4) ?
C34 H34 0.9500 ?
C35 C36 1.375(4) ?
C35 H35 0.9500 ?
C36 C37 1.370(5) ?
C36 H36 0.9500 ?
C37 C38 1.382(4) ?
C37 H37 0.9500 ?
C38 H38 0.9500 ?
C39 H39A 0.9800 ?
C39 H39B 0.9800 ?
C39 H39C 0.9800 ?
C39' H39D 0.9800 ?
C39' H39E 0.9800 ?
C39' H39F 0.9800 ?
C40 C41 1.478(6) ?
C40 H40A 0.9900 ?
C40 H40B 0.9900 ?
C41 C42 1.530(6) ?
C41 H41A 0.9900 ?
C41 H41B 0.9900 ?
C42 C43 1.488(6) ?
C42 H42A 0.9900 ?
C42 H42B 0.9900 ?
C43 H43 1.0000 ?
