#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002092.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_7002092
loop_
_publ_author_name
'Subramanium, Sri S.'
'Slaughter, LeGrande M.'
_publ_section_title
;
 Direct observation of a carbonylation reaction relevant to CO/alkene
 copolymerization in a methylpalladium carbonyl complex containing a
 bis(N-heterocyclic carbene) ligand
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6930
_journal_paper_doi               10.1039/b908689g
_journal_year                    2009
_chemical_formula_moiety         'C28 H34 N5 Pd, C2 H3 N, B F4'
_chemical_formula_sum            'C30 H37 B F4 N6 Pd'
_chemical_formula_weight         674.87
_chemical_name_common            '(Pd(DIMESMe)(CH3)(NCCH3))+ BF4-'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.068(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5389(1)
_cell_length_b                   19.0724(2)
_cell_length_c                   15.1677(2)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.56
_cell_volume                     3173.42(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (XP)'
_computing_publication_material  'Bruker SHELXTL (XCIF)'
_computing_structure_refinement  'Bruker SHELXTL (XL)'
_computing_structure_solution    'Bruker SHELXTL (XS)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54834
_diffrn_reflns_theta_full        30.86
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        N/A
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_recrystallization_method
'slow diff of diethyl ether into acetonitrile soln'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0278
_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)+(0.0347P)²+1.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                8388
_reflns_number_total             9914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908689g.txt
_cod_data_source_block           cmplx5_lms173
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7002092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.216805(10) 0.048920(5) 0.554978(7) 0.01591(4) Uani 1 1 d . . .
C1 C 0.13816(13) 0.12313(7) 0.60627(10) 0.0170(3) Uani 1 1 d . . .
C2 C 0.17460(13) -0.02026(8) 0.64814(10) 0.0186(3) Uani 1 1 d . . .
N1 N 0.16805(12) 0.19106(6) 0.62931(9) 0.0194(2) Uani 1 1 d . . .
C3 C 0.09290(15) 0.21956(8) 0.67615(12) 0.0258(3) Uani 1 1 d . . .
H3 H 0.0962 0.2661 0.6991 0.031 Uiso 1 1 calc R . .
C4 C 0.01494(15) 0.16917(8) 0.68285(12) 0.0247(3) Uani 1 1 d . . .
H4 H -0.0471 0.1728 0.7117 0.030 Uiso 1 1 calc R . .
N2 N 0.04336(11) 0.11083(6) 0.63912(9) 0.0188(2) Uani 1 1 d . . .
N3 N 0.22326(12) -0.07952(7) 0.69428(10) 0.0216(3) Uani 1 1 d . . .
C5 C 0.14967(16) -0.10693(9) 0.74319(13) 0.0287(3) Uani 1 1 d . . .
H5 H 0.1649 -0.1480 0.7804 0.034 Uiso 1 1 calc R . .
C6 C 0.05301(15) -0.06416(9) 0.72771(13) 0.0271(3) Uani 1 1 d . . .
H6 H -0.0138 -0.0691 0.7513 0.032 Uiso 1 1 calc R . .
N4 N 0.07053(12) -0.01152(7) 0.67042(9) 0.0204(2) Uani 1 1 d . . .
C7 C -0.01703(13) 0.04334(7) 0.62948(11) 0.0197(3) Uani 1 1 d . . .
H7A H -0.0569 0.0331 0.5630 0.024 Uiso 1 1 calc R . .
H7B H -0.0808 0.0446 0.6606 0.024 Uiso 1 1 calc R . .
C8 C 0.22860(16) 0.11665(8) 0.45202(11) 0.0251(3) Uani 1 1 d . . .
H8A H 0.1518 0.1425 0.4279 0.038 Uiso 1 1 calc R . .
H8B H 0.2441 0.0898 0.4017 0.038 Uiso 1 1 calc R . .
H8C H 0.2955 0.1498 0.4776 0.038 Uiso 1 1 calc R . .
N5 N 0.31169(12) -0.02196(7) 0.50219(10) 0.0239(3) Uani 1 1 d . . .
C9 C 0.36821(16) -0.05584(9) 0.46955(13) 0.0294(3) Uani 1 1 d . . .
C10 C 0.4415(2) -0.09938(12) 0.42849(18) 0.0486(6) Uani 1 1 d . . .
H10A H 0.5242 -0.1036 0.4719 0.073 Uiso 1 1 calc R . .
H10B H 0.4450 -0.0778 0.3707 0.073 Uiso 1 1 calc R . .
H10C H 0.4046 -0.1460 0.4152 0.073 Uiso 1 1 calc R . .
C11 C 0.26856(14) 0.22942(7) 0.61539(11) 0.0194(3) Uani 1 1 d . . .
C12 C 0.24378(15) 0.28163(8) 0.54753(11) 0.0243(3) Uani 1 1 d . . .
C13 C 0.34269(17) 0.31824(8) 0.53604(12) 0.0281(3) Uani 1 1 d . . .
H13 H 0.3283 0.3536 0.4897 0.034 Uiso 1 1 calc R . .
C14 C 0.46154(16) 0.30456(9) 0.59032(13) 0.0280(3) Uani 1 1 d . . .
C15 C 0.48162(15) 0.25294(9) 0.65810(12) 0.0250(3) Uani 1 1 d . . .
H15 H 0.5627 0.2437 0.6960 0.030 Uiso 1 1 calc R . .
C16 C 0.38649(14) 0.21432(8) 0.67207(11) 0.0204(3) Uani 1 1 d . . .
C17 C 0.11613(18) 0.29798(10) 0.48759(15) 0.0368(4) Uani 1 1 d . . .
H17A H 0.1182 0.3361 0.4448 0.055 Uiso 1 1 calc R . .
H17B H 0.0670 0.3123 0.5268 0.055 Uiso 1 1 calc R . .
H17C H 0.0800 0.2562 0.4520 0.055 Uiso 1 1 calc R . .
C18 C 0.5662(2) 0.34534(11) 0.57553(16) 0.0417(5) Uani 1 1 d . . .
H18A H 0.5893 0.3835 0.6209 0.062 Uiso 1 1 calc R . .
H18B H 0.5412 0.3650 0.5127 0.062 Uiso 1 1 calc R . .
H18C H 0.6360 0.3140 0.5833 0.062 Uiso 1 1 calc R . .
C19 C 0.41094(16) 0.15843(9) 0.74505(12) 0.0284(3) Uani 1 1 d . . .
H19A H 0.4988 0.1557 0.7771 0.043 Uiso 1 1 calc R . .
H19B H 0.3818 0.1132 0.7159 0.043 Uiso 1 1 calc R . .
H19C H 0.3682 0.1699 0.7898 0.043 Uiso 1 1 calc R . .
C21 C 0.33485(14) -0.11227(8) 0.69250(11) 0.0215(3) Uani 1 1 d . . .
C22 C 0.32853(16) -0.16629(8) 0.62900(12) 0.0279(3) Uani 1 1 d . . .
C23 C 0.43654(18) -0.19962(9) 0.63142(13) 0.0316(4) Uani 1 1 d . . .
H23 H 0.4341 -0.2368 0.5892 0.038 Uiso 1 1 calc R . .
C24 C 0.54776(17) -0.18032(9) 0.69361(13) 0.0303(4) Uani 1 1 d . . .
C25 C 0.55039(15) -0.12547(9) 0.75419(13) 0.0283(3) Uani 1 1 d . . .
H25 H 0.6265 -0.1110 0.7958 0.034 Uiso 1 1 calc R . .
C26 C 0.44434(15) -0.09085(8) 0.75594(12) 0.0236(3) Uani 1 1 d . . .
C27 C 0.2091(2) -0.18856(11) 0.56082(16) 0.0439(5) Uani 1 1 d . . .
H27A H 0.1592 -0.2118 0.5940 0.066 Uiso 1 1 calc R . .
H27B H 0.2245 -0.2212 0.5157 0.066 Uiso 1 1 calc R . .
H27C H 0.1659 -0.1472 0.5283 0.066 Uiso 1 1 calc R . .
C28 C 0.66382(19) -0.21901(12) 0.69827(16) 0.0427(5) Uani 1 1 d . . .
H28A H 0.6900 -0.2470 0.7552 0.064 Uiso 1 1 calc R . .
H28B H 0.7277 -0.1851 0.6983 0.064 Uiso 1 1 calc R . .
H28C H 0.6491 -0.2500 0.6443 0.064 Uiso 1 1 calc R . .
C29 C 0.45042(18) -0.03382(9) 0.82590(14) 0.0332(4) Uani 1 1 d . . .
H29A H 0.3846 -0.0001 0.8002 0.050 Uiso 1 1 calc R . .
H29B H 0.5292 -0.0098 0.8405 0.050 Uiso 1 1 calc R . .
H29C H 0.4414 -0.0545 0.8826 0.050 Uiso 1 1 calc R . .
B1 B 0.8009(2) 0.05833(13) 0.80043(17) 0.0357(5) Uani 1 1 d . . .
F1 F 0.90956(16) 0.06884(17) 0.86677(15) 0.1186(9) Uani 1 1 d . . .
F2 F 0.79122(15) 0.10626(8) 0.72940(13) 0.0656(4) Uani 1 1 d . . .
F3 F 0.70589(13) 0.06817(9) 0.83603(11) 0.0596(4) Uani 1 1 d . . .
F4 F 0.79687(17) -0.00674(8) 0.76264(14) 0.0743(5) Uani 1 1 d . . .
N100 N 0.8132(4) 0.37254(16) 0.4522(3) 0.1154(14) Uani 1 1 d . . .
C100 C 0.7603(3) 0.42146(13) 0.4534(2) 0.0557(7) Uani 1 1 d . . .
C101 C 0.6952(3) 0.48511(13) 0.4586(2) 0.0572(6) Uani 1 1 d . . .
H11A H 0.7073 0.4968 0.5237 0.086 Uiso 1 1 calc R . .
H11B H 0.6081 0.4783 0.4265 0.086 Uiso 1 1 calc R . .
H11C H 0.7261 0.5234 0.4290 0.086 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C1 Pd1 N5 174.65(6) . . ?
C1 Pd1 C8 89.75(6) . . ?
N5 Pd1 C8 87.06(6) . . ?
C1 Pd1 C2 87.38(6) . . ?
N5 Pd1 C2 96.43(6) . . ?
C8 Pd1 C2 170.76(6) . . ?
N2 C1 N1 103.89(12) . . ?
N2 C1 Pd1 122.99(10) . . ?
N1 C1 Pd1 132.58(11) . . ?
N4 C2 N3 103.36(12) . . ?
N4 C2 Pd1 119.96(10) . . ?
N3 C2 Pd1 136.58(11) . . ?
C1 N1 C3 110.82(13) . . ?
C1 N1 C11 126.74(12) . . ?
C3 N1 C11 122.28(12) . . ?
C4 C3 N1 107.32(13) . . ?
C4 C3 H3 126.3 . . ?
N1 C3 H3 126.3 . . ?
C3 C4 N2 105.98(13) . . ?
C3 C4 H4 127.0 . . ?
N2 C4 H4 127.0 . . ?
C1 N2 C4 111.99(12) . . ?
C1 N2 C7 122.29(12) . . ?
C4 N2 C7 125.71(13) . . ?
C2 N3 C5 111.41(13) . . ?
C2 N3 C21 125.58(12) . . ?
C5 N3 C21 122.99(13) . . ?
C6 C5 N3 106.84(14) . . ?
C6 C5 H5 126.6 . . ?
N3 C5 H5 126.6 . . ?
C5 C6 N4 106.00(14) . . ?
C5 C6 H6 127.0 . . ?
N4 C6 H6 127.0 . . ?
C2 N4 C6 112.39(13) . . ?
C2 N4 C7 122.31(13) . . ?
C6 N4 C7 124.98(13) . . ?
N2 C7 N4 110.34(12) . . ?
N2 C7 H7A 109.6 . . ?
N4 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
N4 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
Pd1 C8 H8A 109.5 . . ?
Pd1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Pd1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 N5 Pd1 173.48(14) . . ?
N5 C9 C10 179.5(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 122.60(14) . . ?
C16 C11 N1 118.70(13) . . ?
C12 C11 N1 118.67(14) . . ?
C13 C12 C11 117.44(15) . . ?
C13 C12 C17 120.44(16) . . ?
C11 C12 C17 122.12(15) . . ?
C14 C13 C12 121.88(16) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 118.64(15) . . ?
C13 C14 C18 120.23(17) . . ?
C15 C14 C18 121.13(18) . . ?
C14 C15 C16 121.95(16) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 117.47(14) . . ?
C15 C16 C19 120.81(15) . . ?
C11 C16 C19 121.72(14) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 122.39(15) . . ?
C26 C21 N3 119.05(14) . . ?
C22 C21 N3 118.52(14) . . ?
C23 C22 C21 117.69(16) . . ?
C23 C22 C27 120.78(17) . . ?
C21 C22 C27 121.53(16) . . ?
C24 C23 C22 122.01(17) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.47(16) . . ?
C23 C24 C28 121.47(18) . . ?
C25 C24 C28 120.03(19) . . ?
C24 C25 C26 121.98(17) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 117.43(15) . . ?
C21 C26 C29 122.24(15) . . ?
C25 C26 C29 120.32(16) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F1 B1 F4 110.5(2) . . ?
F1 B1 F3 110.72(19) . . ?
F4 B1 F3 111.21(18) . . ?
F1 B1 F2 108.1(2) . . ?
F4 B1 F2 106.80(19) . . ?
F3 B1 F2 109.37(19) . . ?
N100 C100 C101 177.7(4) . . ?
C100 C101 H11A 109.5 . . ?
C100 C101 H11B 109.5 . . ?
H11A C101 H11B 109.5 . . ?
C100 C101 H11C 109.5 . . ?
H11A C101 H11C 109.5 . . ?
H11B C101 H11C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.9672(14) . ?
Pd1 N5 2.0521(13) . ?
Pd1 C8 2.0635(15) . ?
Pd1 C2 2.0980(15) . ?
C1 N2 1.3558(18) . ?
C1 N1 1.3582(18) . ?
C2 N4 1.3549(18) . ?
C2 N3 1.3559(19) . ?
N1 C3 1.3908(19) . ?
N1 C11 1.4411(19) . ?
C3 C4 1.342(2) . ?
C3 H3 0.9500 . ?
C4 N2 1.3858(19) . ?
C4 H4 0.9500 . ?
N2 C7 1.4494(18) . ?
N3 C5 1.391(2) . ?
N3 C21 1.4390(19) . ?
C5 C6 1.342(2) . ?
C5 H5 0.9500 . ?
C6 N4 1.383(2) . ?
C6 H6 0.9500 . ?
N4 C7 1.4533(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N5 C9 1.135(2) . ?
C9 C10 1.456(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.396(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.394(2) . ?
C12 C17 1.504(2) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 C18 1.511(2) . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C19 1.499(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.391(2) . ?
C21 C22 1.397(2) . ?
C22 C23 1.389(2) . ?
C22 C27 1.505(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 C28 1.511(2) . ?
C25 C26 1.398(2) . ?
C25 H25 0.9500 . ?
C26 C29 1.506(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B1 F1 1.357(3) . ?
B1 F4 1.362(3) . ?
B1 F3 1.377(2) . ?
B1 F2 1.391(3) . ?
N100 C100 1.118(4) . ?
C100 C101 1.442(4) . ?
C101 H11A 0.9800 . ?
C101 H11B 0.9800 . ?
C101 H11C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 Pd1 C1 N2 139.63(13) . . . . ?
C2 Pd1 C1 N2 -31.58(12) . . . . ?
C8 Pd1 C1 N1 -50.28(15) . . . . ?
C2 Pd1 C1 N1 138.51(15) . . . . ?
C1 Pd1 C2 N4 33.99(12) . . . . ?
N5 Pd1 C2 N4 -149.78(12) . . . . ?
C1 Pd1 C2 N3 -150.36(17) . . . . ?
N5 Pd1 C2 N3 25.87(17) . . . . ?
N2 C1 N1 C3 0.40(17) . . . . ?
Pd1 C1 N1 C3 -171.04(12) . . . . ?
N2 C1 N1 C11 175.87(14) . . . . ?
Pd1 C1 N1 C11 4.4(2) . . . . ?
C1 N1 C3 C4 0.06(19) . . . . ?
C11 N1 C3 C4 -175.64(14) . . . . ?
N1 C3 C4 N2 -0.50(19) . . . . ?
N1 C1 N2 C4 -0.73(17) . . . . ?
Pd1 C1 N2 C4 171.76(11) . . . . ?
N1 C1 N2 C7 -179.73(13) . . . . ?
Pd1 C1 N2 C7 -7.23(19) . . . . ?
C3 C4 N2 C1 0.79(19) . . . . ?
C3 C4 N2 C7 179.74(15) . . . . ?
N4 C2 N3 C5 0.58(18) . . . . ?
Pd1 C2 N3 C5 -175.54(13) . . . . ?
N4 C2 N3 C21 179.07(14) . . . . ?
Pd1 C2 N3 C21 2.9(3) . . . . ?
C2 N3 C5 C6 -0.1(2) . . . . ?
C21 N3 C5 C6 -178.61(16) . . . . ?
N3 C5 C6 N4 -0.5(2) . . . . ?
N3 C2 N4 C6 -0.89(18) . . . . ?
Pd1 C2 N4 C6 176.04(11) . . . . ?
N3 C2 N4 C7 -174.77(13) . . . . ?
Pd1 C2 N4 C7 2.16(19) . . . . ?
C5 C6 N4 C2 0.9(2) . . . . ?
C5 C6 N4 C7 174.56(15) . . . . ?
C1 N2 C7 N4 56.52(19) . . . . ?
C4 N2 C7 N4 -122.32(16) . . . . ?
C2 N4 C7 N2 -52.09(19) . . . . ?
C6 N4 C7 N2 134.82(16) . . . . ?
C1 N1 C11 C16 -73.1(2) . . . . ?
C3 N1 C11 C16 101.89(17) . . . . ?
C1 N1 C11 C12 108.74(17) . . . . ?
C3 N1 C11 C12 -76.3(2) . . . . ?
C16 C11 C12 C13 1.5(2) . . . . ?
N1 C11 C12 C13 179.55(14) . . . . ?
C16 C11 C12 C17 -179.29(16) . . . . ?
N1 C11 C12 C17 -1.2(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C17 C12 C13 C14 179.86(17) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C12 C13 C14 C18 179.90(16) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C18 C14 C15 C16 -179.31(16) . . . . ?
C14 C15 C16 C11 -0.3(2) . . . . ?
C14 C15 C16 C19 179.36(15) . . . . ?
C12 C11 C16 C15 -0.9(2) . . . . ?
N1 C11 C16 C15 -178.99(13) . . . . ?
C12 C11 C16 C19 179.48(15) . . . . ?
N1 C11 C16 C19 1.4(2) . . . . ?
C2 N3 C21 C26 87.7(2) . . . . ?
C5 N3 C21 C26 -93.97(19) . . . . ?
C2 N3 C21 C22 -94.52(19) . . . . ?
C5 N3 C21 C22 83.8(2) . . . . ?
C26 C21 C22 C23 0.8(2) . . . . ?
N3 C21 C22 C23 -176.86(14) . . . . ?
C26 C21 C22 C27 -179.89(17) . . . . ?
N3 C21 C22 C27 2.4(2) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C27 C22 C23 C24 -179.84(18) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C22 C23 C24 C28 177.37(16) . . . . ?
C23 C24 C25 C26 1.9(2) . . . . ?
C28 C24 C25 C26 -176.28(16) . . . . ?
C22 C21 C26 C25 0.2(2) . . . . ?
N3 C21 C26 C25 177.90(14) . . . . ?
C22 C21 C26 C29 -178.42(16) . . . . ?
N3 C21 C26 C29 -0.7(2) . . . . ?
C24 C25 C26 C21 -1.6(2) . . . . ?
C24 C25 C26 C29 177.06(16) . . . . ?
