#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/65/4116503.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_4116503
loop_
_publ_author_name
'Robert A. Stockland'
'Gordon K. Anderson'
'Nigam P. Rath'
_publ_section_title
;
 Reductive Elimination of Alkanes and Arenes from
 [Pd2R2(μ-H)(μ-dppm)2]PF6 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7945
_journal_page_last               7946
_journal_paper_doi               10.1021/ja990815b
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C32.5 H31 B0.5 N0.5 P2 Pd'
_chemical_formula_weight         602.32
_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
_cell_angle_alpha                106.587(1)
_cell_angle_beta                 93.100(1)
_cell_angle_gamma                116.809(1)
_cell_formula_units_Z            2
_cell_length_a                   11.5028(1)
_cell_length_b                   12.4083(1)
_cell_length_c                   12.4609(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.0
_cell_volume                     1486.17(4)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       'ω scans'
_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  0.06
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44293
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_number         'CCD data, see expt'
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   'empirical, sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plates
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_obs          0.0436
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1445
_refine_ls_wR_factor_obs         0.1181
_reflns_number_observed          5173
_reflns_number_total             7148
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja990815b.cif
_cod_data_source_block           a11897s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1486.16(3)
_cod_original_formula_sum        'C32.50 H31 B0.50 N0.50 P2 Pd'
_cod_database_code               4116503
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 0.08506(2) 0.13080(2) 0.09660(2) 0.04248(11) Uani 1 d . .
H H 0.0000 0.0000 0.0000 0.064 Uiso 1 d S .
P1 P 0.27252(7) 0.10772(7) 0.08934(7) 0.0370(2) Uani 1 d . .
P2 P -0.09659(7) 0.16241(7) 0.09580(7) 0.0373(2) Uani 1 d . .
C1 C 0.2560(3) -0.0097(3) -0.0475(3) 0.0421(7) Uani 1 d . .
H1A H 0.3292(3) -0.0291(3) -0.0406(3) 0.050 Uiso 1 calc R .
H1B H 0.2660(3) 0.0298(3) -0.1066(3) 0.050 Uiso 1 calc R .
C3 C 0.1977(3) 0.3060(3) 0.2211(3) 0.0406(7) Uani 1 d . .
C4 C 0.2231(3) 0.3218(4) 0.3361(3) 0.0530(8) Uani 1 d . .
H4A H 0.1813(3) 0.2498(4) 0.3590(3) 0.064 Uiso 1 calc R .
C5 C 0.3093(4) 0.4423(4) 0.4189(3) 0.0624(10) Uani 1 d . .
H5A H 0.3246(4) 0.4489(4) 0.4960(3) 0.075 Uiso 1 calc R .
C6 C 0.3726(4) 0.5518(4) 0.3911(3) 0.0585(9) Uani 1 d . .
C7 C 0.3445(4) 0.5379(3) 0.2785(3) 0.0576(9) Uani 1 d . .
H7A H 0.3827(4) 0.6111(3) 0.2569(3) 0.069 Uiso 1 calc R .
C8 C 0.2603(3) 0.4176(3) 0.1944(3) 0.0506(8) Uani 1 d . .
H8A H 0.2456(3) 0.4120(3) 0.1176(3) 0.061 Uiso 1 calc R .
C9 C 0.4719(5) 0.6840(4) 0.4791(4) 0.0860(15) Uani 1 d . .
H9A H 0.4800(5) 0.6771(4) 0.5545(4) 0.129 Uiso 1 calc R .
H9B H 0.4404(5) 0.7447(4) 0.4803(4) 0.129 Uiso 1 calc R .
H9C H 0.5583(5) 0.7138(4) 0.4584(4) 0.129 Uiso 1 calc R .
C10 C -0.1189(3) 0.2449(3) 0.2330(3) 0.0450(7) Uani 1 d . .
C11 C -0.1265(4) 0.3569(4) 0.2573(3) 0.0629(10) Uani 1 d . .
H11A H -0.1203(4) 0.3956(4) 0.2015(3) 0.075 Uiso 1 calc R .
C12 C -0.1437(5) 0.4124(5) 0.3657(4) 0.0807(14) Uani 1 d . .
H12A H -0.1501(5) 0.4881(5) 0.3819(4) 0.097 Uiso 1 calc R .
C13 C -0.1512(4) 0.3592(5) 0.4470(4) 0.0751(12) Uani 1 d . .
H13A H -0.1616(4) 0.3982(5) 0.5197(4) 0.090 Uiso 1 calc R .
C14 C -0.1436(4) 0.2488(5) 0.4237(4) 0.0769(12) Uani 1 d . .
H14A H -0.1508(4) 0.2108(5) 0.4802(4) 0.092 Uiso 1 calc R .
C15 C -0.1252(4) 0.1915(4) 0.3169(3) 0.0636(10) Uani 1 d . .
H15A H -0.1172(4) 0.1168(4) 0.3023(3) 0.076 Uiso 1 calc R .
C16 C -0.1037(3) 0.2453(3) -0.0010(3) 0.0416(7) Uani 1 d . .
C17 C -0.2107(4) 0.2652(4) -0.0241(3) 0.0547(9) Uani 1 d . .
H17A H -0.2821(4) 0.2372(4) 0.0130(3) 0.066 Uiso 1 calc R .
C18 C -0.2133(4) 0.3253(4) -0.1002(4) 0.0642(10) Uani 1 d . .
H18A H -0.2863(4) 0.3382(4) -0.1145(4) 0.077 Uiso 1 calc R .
C19 C -0.1123(4) 0.3662(4) -0.1550(4) 0.0636(10) Uani 1 d . .
H19A H -0.1148(4) 0.4089(4) -0.2057(4) 0.076 Uiso 1 calc R .
C20 C -0.0044(4) 0.3457(4) -0.1369(4) 0.0632(10) Uani 1 d . .
H20A H 0.0649(4) 0.3724(4) -0.1763(4) 0.076 Uiso 1 calc R .
C21 C -0.0012(3) 0.2849(3) -0.0592(3) 0.0506(8) Uani 1 d . .
H21A H 0.0710(3) 0.2705(3) -0.0461(3) 0.061 Uiso 1 calc R .
C22 C 0.3207(3) 0.0554(3) 0.1978(3) 0.0436(7) Uani 1 d . .
C23 C 0.2345(4) 0.0112(3) 0.2673(3) 0.0550(8) Uani 1 d . .
H23A H 0.1531(4) 0.0119(3) 0.2604(3) 0.066 Uiso 1 calc R .
C24 C 0.2670(5) -0.0334(4) 0.3461(4) 0.0723(11) Uani 1 d . .
H24A H 0.2084(5) -0.0614(4) 0.3941(4) 0.087 Uiso 1 calc R .
C25 C 0.3850(5) -0.0377(4) 0.3561(4) 0.0802(14) Uani 1 d . .
H25A H 0.4045(5) -0.0722(4) 0.4082(4) 0.096 Uiso 1 calc R .
C26 C 0.4734(4) 0.0083(4) 0.2899(4) 0.0746(13) Uani 1 d . .
H26A H 0.5548(4) 0.0077(4) 0.2981(4) 0.090 Uiso 1 calc R .
C27 C 0.4427(4) 0.0561(4) 0.2101(3) 0.0603(9) Uani 1 d . .
H27A H 0.5035(4) 0.0885(4) 0.1650(3) 0.072 Uiso 1 calc R .
C28 C 0.4230(3) 0.2523(3) 0.0960(3) 0.0426(7) Uani 1 d . .
C29 C 0.5051(3) 0.3396(3) 0.2017(3) 0.0563(9) Uani 1 d . .
H29A H 0.4896(3) 0.3183(3) 0.2681(3) 0.068 Uiso 1 calc R .
C30 C 0.6097(3) 0.4581(4) 0.2099(4) 0.0671(11) Uani 1 d . .
H30A H 0.6650(3) 0.5166(4) 0.2818(4) 0.081 Uiso 1 calc R .
C31 C 0.6327(3) 0.4897(4) 0.1143(4) 0.0629(10) Uani 1 d . .
H31A H 0.7033(3) 0.5702(4) 0.1200(4) 0.075 Uiso 1 calc R .
C32 C 0.5522(4) 0.4034(4) 0.0094(4) 0.0660(10) Uani 1 d . .
H32A H 0.5689(4) 0.4249(4) -0.0567(4) 0.079 Uiso 1 calc R .
C33 C 0.4476(3) 0.2859(3) -0.0002(3) 0.0532(8) Uani 1 d . .
H33A H 0.3926(3) 0.2284(3) -0.0724(3) 0.064 Uiso 1 calc R .
N1 N -0.1684(13) -0.1258(9) 0.2291(11) 0.061(3) Uani 0.25 d P 1
B1 B -0.1258(12) -0.1804(10) 0.4110(10) 0.031(2) Uani 0.25 d P 1
C2 C -0.0654(10) -0.0250(9) 0.4199(9) 0.030(2) Uani 0.25 d P 2
N2 N 0.0146(8) 0.0565(7) 0.4925(7) 0.024(2) Uani 0.25 d P 2
C1 C -0.1685(9) -0.1440(6) 0.3111(7) 0.070(2) Uani 0.50 d P .
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_site_symmetry_1
_geom_angle_site_symmetry_3
C3 Pd1 P2 90.51(8) . .
C3 Pd1 P1 88.87(8) . .
P2 Pd1 P1 175.97(3) . .
C3 Pd1 Pd1 178.44(9) . 2
P2 Pd1 Pd1 89.08(2) . 2
P1 Pd1 Pd1 91.44(2) . 2
C22 P1 C28 104.70(14) . .
C22 P1 C1 104.69(14) . .
C28 P1 C1 102.52(14) . .
C22 P1 Pd1 117.02(10) . .
C28 P1 Pd1 114.54(10) . .
C1 P1 Pd1 111.90(10) . .
C16 P2 C10 107.43(14) . .
C16 P2 C1 105.41(14) . 2
C10 P2 C1 100.41(14) . 2
C16 P2 Pd1 112.19(10) . .
C10 P2 Pd1 117.57(10) . .
C1 P2 Pd1 112.58(10) 2 .
P1 C1 P2 114.8(2) . 2
C4 C3 C8 115.8(3) . .
C4 C3 Pd1 122.8(3) . .
C8 C3 Pd1 121.3(2) . .
C3 C4 C5 121.5(4) . .
C6 C5 C4 122.1(4) . .
C7 C6 C5 116.7(3) . .
C7 C6 C9 120.1(4) . .
C5 C6 C9 123.2(4) . .
C6 C7 C8 121.8(4) . .
C3 C8 C7 122.0(3) . .
C15 C10 C11 119.3(3) . .
C15 C10 P2 116.6(3) . .
C11 C10 P2 124.1(3) . .
C10 C11 C12 119.4(4) . .
C13 C12 C11 121.1(4) . .
C12 C13 C14 119.9(4) . .
C13 C14 C15 120.6(4) . .
C10 C15 C14 119.7(4) . .
C21 C16 C17 118.4(3) . .
C21 C16 P2 118.7(2) . .
C17 C16 P2 122.9(3) . .
C18 C17 C16 120.8(4) . .
C19 C18 C17 120.9(4) . .
C18 C19 C20 120.6(4) . .
C19 C20 C21 118.8(4) . .
C16 C21 C20 120.7(3) . .
C23 C22 C27 119.4(3) . .
C23 C22 P1 119.7(2) . .
C27 C22 P1 120.9(3) . .
C24 C23 C22 120.4(4) . .
C23 C24 C25 120.8(4) . .
C24 C25 C26 119.8(4) . .
C25 C26 C27 120.1(4) . .
C26 C27 C22 119.4(4) . .
C33 C28 C29 118.7(3) . .
C33 C28 P1 121.1(3) . .
C29 C28 P1 119.6(3) . .
C30 C29 C28 120.4(4) . .
C31 C30 C29 120.2(4) . .
C30 C31 C32 119.6(3) . .
C33 C32 C31 120.9(4) . .
C32 C33 C28 120.1(4) . .
N2 C2 N2 62.8(8) . 2_556
N2 C2 C1 174.3(10) . .
N2 C2 C1 115.8(8) 2_556 .
C2 N2 N2 70.4(8) . 2_556
C2 N2 C2 117.2(8) . 2_556
N2 N2 C2 46.8(6) 2_556 2_556
N1 C1 B1 158.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C3 2.032(3) .
Pd1 P2 2.2933(7) .
Pd1 P1 2.3029(7) .
Pd1 Pd1 3.0758(4) 2
P1 C22 1.817(3) .
P1 C28 1.822(3) .
P1 C1 1.834(3) .
P2 C16 1.815(3) .
P2 C10 1.822(3) .
P2 C1 1.847(3) 2
C1 P2 1.847(3) 2
C3 C4 1.387(5) .
C3 C8 1.391(5) .
C4 C5 1.398(5) .
C5 C6 1.379(6) .
C6 C7 1.366(6) .
C6 C9 1.531(5) .
C7 C8 1.399(5) .
C10 C15 1.379(5) .
C10 C11 1.380(5) .
C11 C12 1.399(6) .
C12 C13 1.345(7) .
C13 C14 1.361(6) .
C14 C15 1.395(6) .
C16 C21 1.389(5) .
C16 C17 1.392(4) .
C17 C18 1.370(5) .
C18 C19 1.351(6) .
C19 C20 1.393(6) .
C20 C21 1.396(5) .
C22 C23 1.381(5) .
C22 C27 1.399(5) .
C23 C24 1.366(5) .
C24 C25 1.384(7) .
C25 C26 1.370(7) .
C26 C27 1.397(6) .
C28 C33 1.381(5) .
C28 C29 1.388(5) .
C29 C30 1.388(5) .
C30 C31 1.361(6) .
C31 C32 1.374(6) .
C32 C33 1.374(5) .
N1 C1 1.107(14) .
B1 C1 1.566(14) .
C2 N2 1.112(13) .
C2 N2 1.438(14) 2_556
C2 C1 1.590(12) .
N2 N2 1.36(2) 2_556
N2 C2 1.437(14) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C3 Pd1 P1 C22 81.03(15) . .
P2 Pd1 P1 C22 162.2(4) . .
Pd1 Pd1 P1 C22 -100.50(11) 2 .
C3 Pd1 P1 C28 -42.1(2) . .
P2 Pd1 P1 C28 39.1(4) . .
Pd1 Pd1 P1 C28 136.41(12) 2 .
C3 Pd1 P1 C1 -158.19(15) . .
P2 Pd1 P1 C1 -77.0(4) . .
Pd1 Pd1 P1 C1 20.28(12) 2 .
C3 Pd1 P2 C16 87.73(14) . .
P1 Pd1 P2 C16 6.6(4) . .
Pd1 Pd1 P2 C16 -90.77(11) 2 .
C3 Pd1 P2 C10 -37.6(2) . .
P1 Pd1 P2 C10 -118.7(4) . .
Pd1 Pd1 P2 C10 143.93(12) 2 .
C3 Pd1 P2 C1 -153.55(15) . 2
P1 Pd1 P2 C1 125.3(4) . 2
Pd1 Pd1 P2 C1 27.95(12) 2 2
C22 P1 C1 P2 80.9(2) . 2
C28 P1 C1 P2 -170.0(2) . 2
Pd1 P1 C1 P2 -46.8(2) . 2
P2 Pd1 C3 C4 98.5(3) . .
P1 Pd1 C3 C4 -85.4(3) . .
Pd1 Pd1 C3 C4 173.2(28) 2 .
P2 Pd1 C3 C8 -85.0(3) . .
P1 Pd1 C3 C8 91.0(3) . .
Pd1 Pd1 C3 C8 -10.3(31) 2 .
C8 C3 C4 C5 -1.7(5) . .
Pd1 C3 C4 C5 174.9(3) . .
C3 C4 C5 C6 0.6(6) . .
C4 C5 C6 C7 1.7(6) . .
C4 C5 C6 C9 -177.4(4) . .
C5 C6 C7 C8 -2.8(5) . .
C9 C6 C7 C8 176.3(3) . .
C4 C3 C8 C7 0.6(5) . .
Pd1 C3 C8 C7 -176.2(3) . .
C6 C7 C8 C3 1.8(6) . .
C16 P2 C10 C15 175.9(3) . .
C1 P2 C10 C15 66.0(3) 2 .
Pd1 P2 C10 C15 -56.4(3) . .
C16 P2 C10 C11 -5.5(3) . .
C1 P2 C10 C11 -115.4(3) 2 .
Pd1 P2 C10 C11 122.1(3) . .
C15 C10 C11 C12 -1.5(6) . .
P2 C10 C11 C12 -180.0(3) . .
C10 C11 C12 C13 0.8(7) . .
C11 C12 C13 C14 -0.8(7) . .
C12 C13 C14 C15 1.4(7) . .
C11 C10 C15 C14 2.1(6) . .
P2 C10 C15 C14 -179.3(3) . .
C13 C14 C15 C10 -2.0(6) . .
C10 P2 C16 C21 128.2(3) . .
C1 P2 C16 C21 -125.4(3) 2 .
Pd1 P2 C16 C21 -2.5(3) . .
C10 P2 C16 C17 -55.2(3) . .
C1 P2 C16 C17 51.2(3) 2 .
Pd1 P2 C16 C17 174.1(2) . .
C21 C16 C17 C18 -1.6(5) . .
P2 C16 C17 C18 -178.2(3) . .
C16 C17 C18 C19 0.2(6) . .
C17 C18 C19 C20 1.3(7) . .
C18 C19 C20 C21 -1.5(6) . .
C17 C16 C21 C20 1.4(5) . .
P2 C16 C21 C20 178.2(3) . .
C19 C20 C21 C16 0.1(6) . .
C28 P1 C22 C23 138.7(3) . .
C1 P1 C22 C23 -113.8(3) . .
Pd1 P1 C22 C23 10.7(3) . .
C28 P1 C22 C27 -42.9(3) . .
C1 P1 C22 C27 64.5(3) . .
Pd1 P1 C22 C27 -170.9(2) . .
C27 C22 C23 C24 -1.1(5) . .
P1 C22 C23 C24 177.3(3) . .
C22 C23 C24 C25 -1.4(6) . .
C23 C24 C25 C26 2.9(6) . .
C24 C25 C26 C27 -1.8(6) . .
C25 C26 C27 C22 -0.6(6) . .
C23 C22 C27 C26 2.1(5) . .
P1 C22 C27 C26 -176.3(3) . .
C22 P1 C28 C33 149.8(3) . .
C1 P1 C28 C33 40.7(3) . .
Pd1 P1 C28 C33 -80.7(3) . .
C22 P1 C28 C29 -39.4(3) . .
C1 P1 C28 C29 -148.5(3) . .
Pd1 P1 C28 C29 90.1(3) . .
C33 C28 C29 C30 -0.2(5) . .
P1 C28 C29 C30 -171.2(3) . .
C28 C29 C30 C31 0.1(6) . .
C29 C30 C31 C32 -0.4(6) . .
C30 C31 C32 C33 0.8(6) . .
C31 C32 C33 C28 -0.9(6) . .
C29 C28 C33 C32 0.6(5) . .
P1 C28 C33 C32 171.5(3) . .
N2 C2 N2 N2 0.000(1) 2_556 2_556
C1 C2 N2 N2 -77.4(107) . 2_556
N2 C2 N2 C2 0.002(2) 2_556 2_556
C1 C2 N2 C2 -77.4(107) . 2_556
N2 C2 C1 N1 -75.0(108) . .
N2 C2 C1 N1 -149.6(11) 2_556 .
N2 C2 C1 B1 80.7(107) . .
N2 C2 C1 B1 6.1(9) 2_556 .
