#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000715.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_7000715
loop_
_publ_author_name
'Morgan, Brad P.'
'Galdamez, Gabriela A.'
'Gilliard, Jr., Robert J.'
'Smith, Rhett C.'
_publ_section_title
;
 Canopied trans-chelating bis(N-heterocyclic carbene) ligand:
 synthesis, structure and catalysis
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2020
_journal_page_last               2028
_journal_paper_doi               10.1039/b815739a
_journal_year                    2009
_chemical_formula_moiety         'C34 H38 Br0.57 Cl1.43 N4 Pd, C7 H8'
_chemical_formula_sum            'C41 H46 Br0.57 Cl1.43 N4 Pd'
_chemical_formula_weight         797.46
_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-97
_cell_angle_alpha                109.66(3)
_cell_angle_beta                 91.31(3)
_cell_angle_gamma                111.21(3)
_cell_formula_units_Z            2
_cell_length_a                   10.392(2)
_cell_length_b                   13.675(3)
_cell_length_c                   15.092(3)
_cell_measurement_reflns_used    4694
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.3732
_cell_measurement_theta_min      2.1313
_cell_volume                     1857.2(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC,2001)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_structure_refinement  'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_structure_solution    'SHELXTL 6.10 (Bruker AXS,2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 27.6329
2theta: -0.3627
scan:
Number of images: 220
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 27.6329
2theta: -0.3627

;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_method       omega
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13822
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.7705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'REQAB, Rigaku/MSC, The Woodlands, TX, USA, 1999.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             821
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+9.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                4343
_reflns_number_total             6539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815739a.txt
_cod_data_source_block           {X2Pd{1}}CH3Ph
_cod_original_cell_volume        1857.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000715
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_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 0.75099(6) 0.68261(5) 0.30786(3) 0.03243(16) Uani 1 1 d . . .
Br1 Br 0.50269(12) 0.61274(12) 0.28809(8) 0.0510(5) Uani 0.384(6) 1 d P . .
Br2 Br 0.99613(13) 0.76445(10) 0.32777(8) 0.0337(5) Uani 0.188(5) 1 d P . .
Cl1 Cl 0.50269(12) 0.61274(12) 0.28809(8) 0.0510(5) Uani 0.616(6) 1 d P . .
Cl2 Cl 0.99613(13) 0.76445(10) 0.32777(8) 0.0337(5) Uani 0.812(5) 1 d P . .
N1 N 0.7090(5) 0.5873(5) 0.0918(3) 0.0314(12) Uani 1 1 d . . .
N2 N 0.7849(6) 0.7684(5) 0.1453(4) 0.0408(14) Uani 1 1 d . . .
N3 N 0.8057(6) 0.7687(4) 0.5251(3) 0.0318(12) Uani 1 1 d . . .
N4 N 0.7162(5) 0.5880(4) 0.4656(3) 0.0258(11) Uani 1 1 d . . .
C1 C 0.8171(6) 0.3799(5) 0.2162(4) 0.0294(13) Uani 1 1 d . . .
H1 H 0.7215 0.3294 0.1992 0.035 Uiso 1 1 calc R . .
C2 C 0.8839(6) 0.4157(5) 0.3087(4) 0.0257(12) Uani 1 1 d . . .
C3 C 1.0238(6) 0.4891(5) 0.3325(4) 0.0322(14) Uani 1 1 d . . .
H3 H 1.0720 0.5137 0.3952 0.039 Uiso 1 1 calc R . .
C4 C 1.0944(7) 0.5272(5) 0.2656(4) 0.0332(14) Uani 1 1 d . . .
H4 H 1.1895 0.5787 0.2831 0.040 Uiso 1 1 calc R . .
C5 C 1.0262(6) 0.4900(5) 0.1742(4) 0.0302(13) Uani 1 1 d . . .
H5 H 1.0753 0.5153 0.1286 0.036 Uiso 1 1 calc R . .
C6 C 0.8853(6) 0.4156(5) 0.1471(4) 0.0267(13) Uani 1 1 d . . .
C7 C 0.8153(6) 0.3708(5) 0.0454(4) 0.0308(14) Uani 1 1 d . . .
C8 C 0.8677(8) 0.3071(6) -0.0240(5) 0.0424(17) Uani 1 1 d . . .
H8 H 0.9460 0.2931 -0.0067 0.051 Uiso 1 1 calc R . .
C9 C 0.8061(9) 0.2631(6) -0.1194(5) 0.052(2) Uani 1 1 d . . .
H9 H 0.8439 0.2208 -0.1670 0.063 Uiso 1 1 calc R . .
C10 C 0.6909(8) 0.2807(6) -0.1448(5) 0.051(2) Uani 1 1 d . . .
H10 H 0.6471 0.2485 -0.2096 0.062 Uiso 1 1 calc R . .
C11 C 0.6393(7) 0.3450(6) -0.0762(5) 0.0453(18) Uani 1 1 d . . .
H11 H 0.5596 0.3569 -0.0941 0.054 Uiso 1 1 calc R . .
C12 C 0.7020(6) 0.3931(6) 0.0193(4) 0.0340(15) Uani 1 1 d . . .
C13 C 0.6488(7) 0.4714(6) 0.0897(4) 0.0376(16) Uani 1 1 d . . .
H13A H 0.5457 0.4419 0.0731 0.045 Uiso 1 1 calc R . .
H13B H 0.6710 0.4724 0.1542 0.045 Uiso 1 1 calc R . .
C14 C 0.7257(7) 0.6181(7) 0.0127(4) 0.0395(17) Uani 1 1 d . . .
H14 H 0.7078 0.5688 -0.0521 0.047 Uiso 1 1 calc R . .
C15 C 0.7715(7) 0.7297(7) 0.0454(5) 0.0434(18) Uani 1 1 d . . .
H15 H 0.7917 0.7754 0.0079 0.052 Uiso 1 1 calc R . .
C16 C 0.7461(6) 0.6783(6) 0.1730(4) 0.0321(15) Uani 1 1 d . . .
C17 C 0.8303(9) 0.8871(7) 0.2103(5) 0.057(2) Uani 1 1 d D . .
C18A C 0.7056(19) 0.9159(13) 0.1709(19) 0.049(6) Uani 0.479(17) 1 d PD . .
C18 C 0.726(2) 0.9393(16) 0.2384(19) 0.063(5) Uani 0.521(17) 1 d PD . .
C19 C 0.659(2) 0.9478(15) 0.1534(17) 0.075(7) Uani 0.479(17) 1 d PD . .
C19A C 0.7306(16) 1.0335(12) 0.2402(10) 0.050(5) Uani 0.521(17) 1 d PD . .
C20 C 0.626(2) 1.0691(18) 0.1927(17) 0.091(8) Uani 0.521(17) 1 d PD . .
C20A C 0.722(3) 1.047(3) 0.140(2) 0.167(19) Uani 0.479(17) 1 d PD . .
C21 C 0.5981(9) 1.0186(7) 0.6288(6) 0.063(2) Uani 1 1 d . . .
H21A H 0.6528 1.0905 0.6224 0.095 Uiso 1 1 calc R . .
H21B H 0.5646 1.0334 0.6902 0.095 Uiso 1 1 calc R . .
H21C H 0.5179 0.9748 0.5769 0.095 Uiso 1 1 calc R . .
C22 C 0.6879(8) 0.9535(6) 0.6241(5) 0.0467(18) Uani 1 1 d . . .
H22A H 0.6303 0.8789 0.6260 0.056 Uiso 1 1 calc R . .
H22B H 0.7626 0.9942 0.6807 0.056 Uiso 1 1 calc R . .
C23 C 0.7537(8) 0.9367(6) 0.5359(5) 0.0472(18) Uani 1 1 d . . .
H23A H 0.7972 1.0104 0.5286 0.057 Uiso 1 1 calc R . .
H23B H 0.6790 0.8859 0.4801 0.057 Uiso 1 1 calc R . .
C24 C 0.8639(8) 0.8875(5) 0.5341(5) 0.0414(17) Uani 1 1 d . . .
H24A H 0.9139 0.8938 0.4799 0.050 Uiso 1 1 calc R . .
H24B H 0.9331 0.9328 0.5935 0.050 Uiso 1 1 calc R . .
C25 C 0.7589(6) 0.6793(5) 0.4413(4) 0.0269(13) Uani 1 1 d . . .
C26 C 0.7887(7) 0.7310(6) 0.6017(4) 0.0324(14) Uani 1 1 d . . .
H26 H 0.8129 0.7770 0.6677 0.039 Uiso 1 1 calc R . .
C27 C 0.7324(6) 0.6188(6) 0.5644(4) 0.0323(14) Uani 1 1 d . . .
H27 H 0.7081 0.5692 0.5984 0.039 Uiso 1 1 calc R . .
C28 C 0.6477(7) 0.4717(5) 0.3956(4) 0.0338(14) Uani 1 1 d . . .
H28A H 0.6647 0.4713 0.3312 0.041 Uiso 1 1 calc R . .
H28B H 0.5454 0.4453 0.3951 0.041 Uiso 1 1 calc R . .
C29 C 0.6995(6) 0.3910(5) 0.4165(4) 0.0299(13) Uani 1 1 d . . .
C30 C 0.6344(7) 0.3386(5) 0.4779(4) 0.0354(15) Uani 1 1 d . . .
H30 H 0.5550 0.3506 0.5012 0.042 Uiso 1 1 calc R . .
C31 C 0.6833(8) 0.2695(6) 0.5055(5) 0.0440(17) Uani 1 1 d . . .
H31 H 0.6370 0.2338 0.5467 0.053 Uiso 1 1 calc R . .
C32 C 0.7991(8) 0.2529(5) 0.4731(5) 0.0422(17) Uani 1 1 d . . .
H32 H 0.8359 0.2089 0.4943 0.051 Uiso 1 1 calc R . .
C33 C 0.8624(7) 0.3007(5) 0.4088(5) 0.0398(16) Uani 1 1 d . . .
H33 H 0.9402 0.2867 0.3847 0.048 Uiso 1 1 calc R . .
C34 C 0.8127(6) 0.3694(5) 0.3793(4) 0.0283(13) Uani 1 1 d . . .
C35 C 0.6631(16) 0.8205(14) 0.8466(7) 0.099(4) Uani 1 1 d . . .
C36 C 0.6472(11) 0.7108(9) 0.8143(5) 0.069(3) Uani 1 1 d . . .
H36 H 0.5559 0.6526 0.7949 0.083 Uiso 1 1 calc R . .
C37 C 0.7608(10) 0.6837(7) 0.8095(5) 0.0493(19) Uani 1 1 d . . .
H37 H 0.7485 0.6066 0.7848 0.059 Uiso 1 1 calc R . .
C38 C 0.8961(10) 0.7682(7) 0.8406(5) 0.055(2) Uani 1 1 d . . .
H38 H 0.9756 0.7490 0.8378 0.066 Uiso 1 1 calc R . .
C39 C 0.9124(11) 0.8810(7) 0.8759(5) 0.067(3) Uani 1 1 d . . .
H39 H 1.0037 0.9390 0.8968 0.080 Uiso 1 1 calc R . .
C40 C 0.797(2) 0.9096(11) 0.8807(7) 0.105(5) Uani 1 1 d . . .
C41 C 0.7916(15) 1.0256(9) 0.9152(7) 0.050(4) Uani 0.60 1 d P . .
C41A C 0.580(2) 0.894(3) 0.8594(16) 0.090(9) Uani 0.40 1 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C16 Pd1 C25 176.8(3) . . ?
C16 Pd1 Br2 88.08(18) . . ?
C25 Pd1 Br2 91.19(17) . . ?
C16 Pd1 Br1 90.69(18) . . ?
C25 Pd1 Br1 90.26(17) . . ?
Br2 Pd1 Br1 175.75(6) . . ?
C16 N1 C14 111.3(5) . . ?
C16 N1 C13 122.8(4) . . ?
C14 N1 C13 125.8(5) . . ?
C16 N2 C15 109.1(6) . . ?
C16 N2 C17 125.0(5) . . ?
C15 N2 C17 125.9(6) . . ?
C25 N3 C26 110.0(5) . . ?
C25 N3 C24 124.8(5) . . ?
C26 N3 C24 125.3(5) . . ?
C25 N4 C27 111.2(5) . . ?
C25 N4 C28 123.3(5) . . ?
C27 N4 C28 125.2(5) . . ?
C2 C1 C6 122.3(5) . . ?
C2 C1 H1 118.8 . . ?
C6 C1 H1 118.8 . . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 C34 121.5(5) . . ?
C3 C2 C34 120.1(5) . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.6(5) . . ?
C1 C6 C7 122.1(5) . . ?
C5 C6 C7 120.1(5) . . ?
C8 C7 C12 119.7(6) . . ?
C8 C7 C6 118.0(6) . . ?
C12 C7 C6 122.3(6) . . ?
C7 C8 C9 120.2(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.2(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.8(7) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.9(6) . . ?
C11 C12 C13 118.5(6) . . ?
C7 C12 C13 122.5(5) . . ?
N1 C13 C12 113.1(5) . . ?
N1 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 N1 106.4(6) . . ?
C15 C14 H14 126.8 . . ?
N1 C14 H14 126.8 . . ?
C14 C15 N2 107.9(5) . . ?
C14 C15 H15 126.1 . . ?
N2 C15 H15 126.1 . . ?
N1 C16 N2 105.3(5) . . ?
N1 C16 Pd1 127.8(4) . . ?
N2 C16 Pd1 126.8(5) . . ?
N2 C17 C18 120.8(11) . . ?
N2 C17 C18A 98.8(9) . . ?
C18 C17 C18A 34.9(9) . . ?
C19 C18A C18 113(3) . . ?
C19 C18A C19A 65.0(19) . . ?
C18 C18A C19A 56.0(15) . . ?
C19 C18A C17 164(2) . . ?
C18 C18A C17 64.6(16) . . ?
C19A C18A C17 104.3(14) . . ?
C19 C18A C20A 36(2) . . ?
C18 C18A C20A 109(2) . . ?
C19A C18A C20A 52.8(13) . . ?
C17 C18A C20A 128.4(14) . . ?
C18A C18 C19A 85.3(18) . . ?
C18A C18 C17 80.5(18) . . ?
C19A C18 C17 128.7(15) . . ?
C18A C18 C19 31.2(14) . . ?
C19A C18 C19 59.7(13) . . ?
C17 C18 C19 110.3(17) . . ?
C18A C19 C20A 122(3) . . ?
C18A C19 C19A 81(2) . . ?
C20A C19 C19A 70.6(16) . . ?
C18A C19 C18 35.6(19) . . ?
C20A C19 C18 115.7(19) . . ?
C19A C19 C18 51.6(11) . . ?
C18A C19 C20 141(3) . . ?
C20A C19 C20 50(2) . . ?
C19A C19 C20 59.9(12) . . ?
C18 C19 C20 107.7(15) . . ?
C18 C19A C19 68.7(13) . . ?
C18 C19A C18A 38.7(10) . . ?
C19 C19A C18A 33.5(10) . . ?
C18 C19A C20 132.8(18) . . ?
C19 C19A C20 70.6(14) . . ?
C18A C19A C20 104.1(15) . . ?
C18 C19A C20A 116(2) . . ?
C19 C19A C20A 54.0(15) . . ?
C18A C19A C20A 78(2) . . ?
C20 C19A C20A 50.3(17) . . ?
C20A C20 C19A 65.3(12) . . ?
C20A C20 C19 51.0(16) . . ?
C19A C20 C19 49.5(10) . . ?
C20 C20A C19 78.9(19) . . ?
C20 C20A C19A 64.5(17) . . ?
C19 C20A C19A 55.5(13) . . ?
C20 C20A C18A 93.7(15) . . ?
C19 C20A C18A 21.5(13) . . ?
C19A C20A C18A 49.4(11) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 112.7(6) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 115.2(6) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N3 C24 C23 113.4(6) . . ?
N3 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
N3 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N4 C25 N3 105.2(4) . . ?
N4 C25 Pd1 127.5(4) . . ?
N3 C25 Pd1 127.4(4) . . ?
C27 C26 N3 107.0(5) . . ?
C27 C26 H26 126.5 . . ?
N3 C26 H26 126.5 . . ?
C26 C27 N4 106.7(5) . . ?
C26 C27 H27 126.7 . . ?
N4 C27 H27 126.7 . . ?
N4 C28 C29 112.8(5) . . ?
N4 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N4 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C34 119.0(6) . . ?
C30 C29 C28 118.5(6) . . ?
C34 C29 C28 122.5(5) . . ?
C31 C30 C29 121.4(6) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.9(6) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 119.0(5) . . ?
C29 C34 C2 123.1(5) . . ?
C33 C34 C2 117.9(5) . . ?
C36 C35 C40 121.4(11) . . ?
C36 C35 C41A 141.6(18) . . ?
C40 C35 C41A 96.9(16) . . ?
C37 C36 C35 120.4(11) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.7(9) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 118.9(9) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 120.9(11) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C35 117.6(10) . . ?
C39 C40 C41 129.4(15) . . ?
C35 C40 C41 112.9(14) . . ?
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 C16 2.015(6) . ?
Pd1 C25 2.031(5) . ?
Pd1 Br2 2.3470(16) . ?
Pd1 Br1 2.3768(15) . ?
N1 C16 1.343(8) . ?
N1 C14 1.389(7) . ?
N1 C13 1.467(8) . ?
N2 C16 1.360(8) . ?
N2 C15 1.405(8) . ?
N2 C17 1.474(9) . ?
N3 C25 1.353(7) . ?
N3 C26 1.407(7) . ?
N3 C24 1.469(8) . ?
N4 C25 1.343(7) . ?
N4 C27 1.394(7) . ?
N4 C28 1.473(8) . ?
C1 C2 1.386(8) . ?
C1 C6 1.397(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(8) . ?
C2 C34 1.495(7) . ?
C3 C4 1.392(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.501(8) . ?
C7 C8 1.382(8) . ?
C7 C12 1.399(9) . ?
C8 C9 1.393(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.508(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.325(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.499(18) . ?
C17 C18A 1.64(2) . ?
C18A C19 0.85(2) . ?
C18A C18 0.95(2) . ?
C18A C19A 1.52(2) . ?
C18A C20A 1.95(4) . ?
C18 C19A 1.26(2) . ?
C18 C19 1.50(3) . ?
C19 C20A 1.37(3) . ?
C19 C19A 1.39(2) . ?
C19 C20 1.73(2) . ?
C19A C20 1.58(2) . ?
C19A C20A 1.59(3) . ?
C20 C20A 1.35(4) . ?
C21 C22 1.494(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.497(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.330(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.504(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.397(8) . ?
C29 C34 1.399(8) . ?
C30 C31 1.390(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(8) . ?
C33 H33 0.9500 . ?
C35 C36 1.356(15) . ?
C35 C40 1.419(18) . ?
C35 C41A 1.51(2) . ?
C36 C37 1.356(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.519(13) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 1.000 1.000 48.7 7.5
