#------------------------------------------------------------------------------
#$Date: 2023-01-06 10:15:03 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/64/8106416.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_8106416
loop_
_publ_author_name
'Yin, Shun-Chao'
'Zhou, Yong-Fang'
'Li, Ye'
'Qian, Peng-Cheng'
_publ_section_title
;
 The crystal structure of
 1,3-bis(2,6-diiso-propylphenyl)imidazol-2-ylidene)-dibromido-(1-methyl-1H-imidazole-κ1N)palladium(II)
 -- ethyl acetate -- water (1/1/1), C31H42Br2N4Pd
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               18
_journal_paper_doi               10.1515/ncrs-2016-0107
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C31 H42 Br2 N4 Pd'
_chemical_formula_weight         736.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.213(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3093(14)
_cell_length_b                   15.2805(18)
_cell_length_c                   20.3205(17)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.41
_cell_volume                     3538.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27750
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  0.5646
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         2.240
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0540
_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)+(0.0759P)²+6.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                5517
_reflns_number_total             6941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0107_suppl.cif
_cod_data_source_block           mo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106416
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
Pd1 Pd 0.14518(3) 0.67241(2) 0.639188(19) 0.04001(13) Uani 1 1 d . . .
Br1 Br 0.13610(8) 0.57655(4) 0.73290(4) 0.0813(2) Uani 1 1 d . . .
Br2 Br 0.15002(8) 0.76699(5) 0.54533(4) 0.0838(2) Uani 1 1 d . . .
N1 N 0.0412(3) 0.8253(2) 0.68820(18) 0.0323(7) Uani 1 1 d . . .
N2 N 0.2285(3) 0.8271(2) 0.73475(19) 0.0349(8) Uani 1 1 d . . .
N3 N 0.1579(4) 0.5614(3) 0.5819(3) 0.0631(13) Uani 1 1 d . . .
N4 N 0.1551(5) 0.4750(4) 0.4956(4) 0.0781(17) Uani 1 1 d . . .
C1 C 0.1374(3) 0.7792(3) 0.6912(2) 0.0326(8) Uani 1 1 d . . .
C2 C 0.1895(4) 0.9023(3) 0.7563(2) 0.0418(10) Uani 1 1 d . . .
H2 H 0.2361 0.9456 0.7858 0.050 Uiso 1 1 calc R . .
C3 C 0.0733(4) 0.9016(3) 0.7273(3) 0.0409(10) Uani 1 1 d . . .
H3 H 0.0230 0.9442 0.7324 0.049 Uiso 1 1 calc R . .
C4 C -0.0813(4) 0.8001(3) 0.6539(2) 0.0385(10) Uani 1 1 d . . .
C5 C -0.1468(4) 0.8320(4) 0.5859(3) 0.0542(13) Uani 1 1 d . . .
C6 C -0.2645(5) 0.8076(5) 0.5576(4) 0.0768(19) Uani 1 1 d . . .
H6 H -0.3109 0.8257 0.5119 0.092 Uiso 1 1 calc R . .
C7 C -0.3139(5) 0.7581(5) 0.5947(4) 0.088(2) Uani 1 1 d . . .
H7 H -0.3929 0.7433 0.5742 0.105 Uiso 1 1 calc R . .
C8 C -0.2483(5) 0.7302(4) 0.6613(4) 0.0694(17) Uani 1 1 d . . .
H8 H -0.2831 0.6962 0.6859 0.083 Uiso 1 1 calc R . .
C9 C -0.1301(4) 0.7516(3) 0.6936(3) 0.0462(11) Uani 1 1 d . . .
C10 C -0.0992(6) 0.8948(5) 0.5475(3) 0.0698(17) Uani 1 1 d . . .
H10 H -0.0133 0.8937 0.5697 0.084 Uiso 1 1 calc R . .
C11 C -0.1356(8) 0.8736(8) 0.4684(4) 0.118(3) Uani 1 1 d . . .
H11A H -0.1162 0.8138 0.4631 0.176 Uiso 1 1 calc R . .
H11B H -0.0948 0.9116 0.4479 0.176 Uiso 1 1 calc R . .
H11C H -0.2187 0.8820 0.4447 0.176 Uiso 1 1 calc R . .
C12 C -0.1414(8) 0.9873(5) 0.5547(4) 0.100(3) Uani 1 1 d . . .
H12A H -0.2250 0.9905 0.5305 0.149 Uiso 1 1 calc R . .
H12B H -0.1047 1.0287 0.5342 0.149 Uiso 1 1 calc R . .
H12C H -0.1209 1.0007 0.6041 0.149 Uiso 1 1 calc R . .
C13 C -0.0624(5) 0.7272(4) 0.7711(3) 0.0573(13) Uani 1 1 d . . .
H13 H 0.0209 0.7241 0.7786 0.069 Uiso 1 1 calc R . .
C14 C -0.0763(7) 0.7977(5) 0.8192(3) 0.0741(17) Uani 1 1 d . . .
H14A H -0.0478 0.8522 0.8085 0.111 Uiso 1 1 calc R . .
H14B H -0.0323 0.7823 0.8678 0.111 Uiso 1 1 calc R . .
H14C H -0.1577 0.8036 0.8118 0.111 Uiso 1 1 calc R . .
C15 C -0.0976(7) 0.6382(5) 0.7908(5) 0.089(2) Uani 1 1 d . . .
H15A H -0.0400 0.6194 0.8354 0.134 Uiso 1 1 calc R . .
H15B H -0.1022 0.5964 0.7546 0.134 Uiso 1 1 calc R . .
H15C H -0.1727 0.6429 0.7947 0.134 Uiso 1 1 calc R . .
C16 C 0.3520(4) 0.8043(3) 0.7597(2) 0.0368(9) Uani 1 1 d . . .
C17 C 0.4208(4) 0.8409(3) 0.7260(3) 0.0482(11) Uani 1 1 d . . .
C18 C 0.5397(5) 0.8190(5) 0.7531(4) 0.0691(17) Uani 1 1 d . . .
H18 H 0.5886 0.8426 0.7323 0.083 Uiso 1 1 calc R . .
C19 C 0.5854(5) 0.7637(5) 0.8094(4) 0.0766(19) Uani 1 1 d . . .
H19 H 0.6643 0.7483 0.8253 0.092 Uiso 1 1 calc R . .
C20 C 0.5171(5) 0.7305(4) 0.8429(3) 0.0665(16) Uani 1 1 d . . .
H20 H 0.5505 0.6939 0.8820 0.080 Uiso 1 1 calc R . .
C21 C 0.3987(4) 0.7505(3) 0.8197(3) 0.0484(11) Uani 1 1 d . . .
C22 C 0.3750(5) 0.9074(5) 0.6671(3) 0.0700(17) Uani 1 1 d . . .
H22 H 0.2893 0.9018 0.6462 0.084 Uiso 1 1 calc R . .
C23 C 0.4036(8) 0.9991(5) 0.6965(5) 0.107(3) Uani 1 1 d . . .
H23A H 0.3606 1.0118 0.7261 0.160 Uiso 1 1 calc R . .
H23B H 0.3822 1.0402 0.6580 0.160 Uiso 1 1 calc R . .
H23C H 0.4862 1.0035 0.7241 0.160 Uiso 1 1 calc R . .
C24 C 0.4206(7) 0.8946(8) 0.6078(4) 0.115(3) Uani 1 1 d . . .
H24A H 0.5000 0.9154 0.6233 0.172 Uiso 1 1 calc R . .
H24B H 0.3724 0.9269 0.5666 0.172 Uiso 1 1 calc R . .
H24C H 0.4184 0.8336 0.5962 0.172 Uiso 1 1 calc R . .
C25 C 0.3274(5) 0.7202(5) 0.8624(3) 0.0715(18) Uani 1 1 d . . .
H25 H 0.2452 0.7152 0.8298 0.086 Uiso 1 1 calc R . .
C26 C 0.3342(9) 0.7885(7) 0.9181(4) 0.114(3) Uani 1 1 d . . .
H26A H 0.4137 0.7934 0.9514 0.171 Uiso 1 1 calc R . .
H26B H 0.2846 0.7713 0.9427 0.171 Uiso 1 1 calc R . .
H26C H 0.3085 0.8440 0.8954 0.171 Uiso 1 1 calc R . .
C27 C 0.3663(7) 0.6319(6) 0.8976(5) 0.114(3) Uani 1 1 d . . .
H27A H 0.3654 0.5897 0.8623 0.171 Uiso 1 1 calc R . .
H27B H 0.3138 0.6135 0.9198 0.171 Uiso 1 1 calc R . .
H27C H 0.4444 0.6366 0.9328 0.171 Uiso 1 1 calc R . .
C28 C 0.1329(5) 0.5562(5) 0.5140(4) 0.0725(17) Uani 1 1 d . . .
H28 H 0.1035 0.6021 0.4822 0.087 Uiso 1 1 calc R . .
C29 C 0.1982(9) 0.4798(5) 0.6075(5) 0.102(3) Uani 1 1 d . . .
H29 H 0.2231 0.4629 0.6549 0.123 Uiso 1 1 calc R . .
C30 C 0.1963(11) 0.4279(6) 0.5536(6) 0.122(4) Uani 1 1 d . . .
H30 H 0.2197 0.3697 0.5570 0.146 Uiso 1 1 calc R . .
C31 C 0.1391(9) 0.4481(6) 0.4246(5) 0.117(3) Uani 1 1 d . . .
H31A H 0.2143 0.4398 0.4215 0.176 Uiso 1 1 calc R . .
H31B H 0.0963 0.4925 0.3914 0.176 Uiso 1 1 calc R . .
H31C H 0.0959 0.3942 0.4135 0.176 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'
Br Br -0.2901 2.4595 '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'
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
C1 Pd1 N3 177.61(18) . .
C1 Pd1 Br2 87.06(12) . .
N3 Pd1 Br2 90.96(16) . .
C1 Pd1 Br1 93.02(12) . .
N3 Pd1 Br1 88.99(16) . .
Br2 Pd1 Br1 178.87(3) . .
C1 N1 C3 110.9(3) . .
C1 N1 C4 127.8(3) . .
C3 N1 C4 121.2(3) . .
C1 N2 C2 110.9(3) . .
C1 N2 C16 126.8(3) . .
C2 N2 C16 122.3(3) . .
C28 N3 C29 104.7(6) . .
C28 N3 Pd1 127.0(5) . .
C29 N3 Pd1 128.2(5) . .
C30 N4 C28 107.7(6) . .
C30 N4 C31 127.3(7) . .
C28 N4 C31 124.9(8) . .
N2 C1 N1 104.0(3) . .
N2 C1 Pd1 127.2(3) . .
N1 C1 Pd1 128.7(3) . .
C3 C2 N2 107.4(4) . .
C3 C2 H2 126.3 . .
N2 C2 H2 126.3 . .
C2 C3 N1 106.7(4) . .
C2 C3 H3 126.6 . .
N1 C3 H3 126.6 . .
C9 C4 C5 123.0(4) . .
C9 C4 N1 117.5(4) . .
C5 C4 N1 119.2(4) . .
C6 C5 C4 115.9(6) . .
C6 C5 C10 120.6(6) . .
C4 C5 C10 123.3(5) . .
C7 C6 C5 122.1(6) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C8 C7 C6 120.3(6) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 121.2(6) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C4 C9 C8 117.3(5) . .
C4 C9 C13 123.0(4) . .
C8 C9 C13 119.6(5) . .
C5 C10 C11 113.4(7) . .
C5 C10 C12 109.2(6) . .
C11 C10 C12 108.7(6) . .
C5 C10 H10 108.5 . .
C11 C10 H10 108.5 . .
C12 C10 H10 108.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C9 110.1(5) . .
C14 C13 C15 110.8(5) . .
C9 C13 C15 113.0(5) . .
C14 C13 H13 107.6 . .
C9 C13 H13 107.6 . .
C15 C13 H13 107.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 122.6(4) . .
C17 C16 N2 118.8(4) . .
C21 C16 N2 118.5(4) . .
C16 C17 C18 116.8(5) . .
C16 C17 C22 123.2(4) . .
C18 C17 C22 119.9(5) . .
C19 C18 C17 121.3(5) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 120.8(5) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 C21 121.1(5) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C20 C21 C16 117.3(5) . .
C20 C21 C25 119.9(5) . .
C16 C21 C25 122.6(4) . .
C17 C22 C23 110.5(6) . .
C17 C22 C24 113.7(6) . .
C23 C22 C24 109.3(7) . .
C17 C22 H22 107.7 . .
C23 C22 H22 107.7 . .
C24 C22 H22 107.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C21 109.6(6) . .
C26 C25 C27 110.0(7) . .
C21 C25 C27 113.0(6) . .
C26 C25 H25 108.0 . .
C21 C25 H25 108.0 . .
C27 C25 H25 108.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 N4 111.0(7) . .
N3 C28 H28 124.5 . .
N4 C28 H28 124.5 . .
C30 C29 N3 109.6(9) . .
C30 C29 H29 125.2 . .
N3 C29 H29 125.2 . .
N4 C30 C29 106.9(8) . .
N4 C30 H30 126.5 . .
C29 C30 H30 126.5 . .
N4 C31 H31A 109.5 . .
N4 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N4 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.967(4) .
Pd1 N3 2.096(4) .
Pd1 Br2 2.4116(8) .
Pd1 Br1 2.4383(8) .
N1 C1 1.358(5) .
N1 C3 1.383(5) .
N1 C4 1.453(5) .
N2 C1 1.352(5) .
N2 C2 1.379(6) .
N2 C16 1.452(5) .
N3 C28 1.299(8) .
N3 C29 1.369(9) .
N4 C30 1.309(12) .
N4 C28 1.353(8) .
N4 C31 1.440(10) .
C2 C3 1.325(6) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.387(7) .
C4 C5 1.398(7) .
C5 C6 1.393(8) .
C5 C10 1.490(9) .
C6 C7 1.363(11) .
C6 H6 0.9300 .
C7 C8 1.357(10) .
C7 H7 0.9300 .
C8 C9 1.390(7) .
C8 H8 0.9300 .
C9 C13 1.525(8) .
C10 C11 1.530(9) .
C10 C12 1.533(11) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.506(9) .
C13 C15 1.524(8) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.393(7) .
C16 C21 1.401(7) .
C17 C18 1.396(7) .
C17 C22 1.507(8) .
C18 C19 1.361(9) .
C18 H18 0.9300 .
C19 C20 1.364(9) .
C19 H19 0.9300 .
C20 C21 1.385(7) .
C20 H20 0.9300 .
C21 C25 1.520(8) .
C22 C23 1.512(11) .
C22 C24 1.522(10) .
C22 H22 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.518(12) .
C25 C27 1.518(10) .
C25 H25 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28 0.9300 .
C29 C30 1.345(11) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
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
C1 Pd1 N3 C28 -54(5) . . . .
Br2 Pd1 N3 C28 -20.6(5) . . . .
Br1 Pd1 N3 C28 158.3(5) . . . .
C1 Pd1 N3 C29 123(4) . . . .
Br2 Pd1 N3 C29 156.7(6) . . . .
Br1 Pd1 N3 C29 -24.4(6) . . . .
C2 N2 C1 N1 -1.8(5) . . . .
C16 N2 C1 N1 175.7(4) . . . .
C2 N2 C1 Pd1 174.1(3) . . . .
C16 N2 C1 Pd1 -8.5(6) . . . .
C3 N1 C1 N2 2.0(5) . . . .
C4 N1 C1 N2 -174.0(4) . . . .
C3 N1 C1 Pd1 -173.7(3) . . . .
C4 N1 C1 Pd1 10.2(6) . . . .
N3 Pd1 C1 N2 -53(5) . . . .
Br2 Pd1 C1 N2 -87.2(4) . . . .
Br1 Pd1 C1 N2 93.9(4) . . . .
N3 Pd1 C1 N1 121(4) . . . .
Br2 Pd1 C1 N1 87.6(4) . . . .
Br1 Pd1 C1 N1 -91.3(4) . . . .
C1 N2 C2 C3 0.9(5) . . . .
C16 N2 C2 C3 -176.7(4) . . . .
N2 C2 C3 N1 0.4(5) . . . .
C1 N1 C3 C2 -1.5(5) . . . .
C4 N1 C3 C2 174.8(4) . . . .
C1 N1 C4 C9 87.9(5) . . . .
C3 N1 C4 C9 -87.8(5) . . . .
C1 N1 C4 C5 -97.7(5) . . . .
C3 N1 C4 C5 86.6(5) . . . .
C9 C4 C5 C6 -3.8(8) . . . .
N1 C4 C5 C6 -177.8(5) . . . .
C9 C4 C5 C10 170.7(5) . . . .
N1 C4 C5 C10 -3.3(8) . . . .
C4 C5 C6 C7 2.0(10) . . . .
C10 C5 C6 C7 -172.6(7) . . . .
C5 C6 C7 C8 -0.4(12) . . . .
C6 C7 C8 C9 0.3(11) . . . .
C5 C4 C9 C8 3.8(7) . . . .
N1 C4 C9 C8 177.9(4) . . . .
C5 C4 C9 C13 -171.7(5) . . . .
N1 C4 C9 C13 2.4(7) . . . .
C7 C8 C9 C4 -2.0(9) . . . .
C7 C8 C9 C13 173.7(6) . . . .
C6 C5 C10 C11 -47.0(9) . . . .
C4 C5 C10 C11 138.8(6) . . . .
C6 C5 C10 C12 74.4(7) . . . .
C4 C5 C10 C12 -99.8(7) . . . .
C4 C9 C13 C14 89.0(6) . . . .
C8 C9 C13 C14 -86.4(6) . . . .
C4 C9 C13 C15 -146.5(5) . . . .
C8 C9 C13 C15 38.1(7) . . . .
C1 N2 C16 C17 99.5(5) . . . .
C2 N2 C16 C17 -83.3(6) . . . .
C1 N2 C16 C21 -84.5(6) . . . .
C2 N2 C16 C21 92.7(5) . . . .
C21 C16 C17 C18 2.4(8) . . . .
N2 C16 C17 C18 178.2(5) . . . .
C21 C16 C17 C22 -172.3(5) . . . .
N2 C16 C17 C22 3.5(8) . . . .
C16 C17 C18 C19 0.6(10) . . . .
C22 C17 C18 C19 175.6(7) . . . .
C17 C18 C19 C20 -2.6(12) . . . .
C18 C19 C20 C21 1.4(11) . . . .
C19 C20 C21 C16 1.5(9) . . . .
C19 C20 C21 C25 -173.8(7) . . . .
C17 C16 C21 C20 -3.5(8) . . . .
N2 C16 C21 C20 -179.3(5) . . . .
C17 C16 C21 C25 171.7(5) . . . .
N2 C16 C21 C25 -4.1(8) . . . .
C16 C17 C22 C23 96.0(7) . . . .
C18 C17 C22 C23 -78.6(8) . . . .
C16 C17 C22 C24 -140.7(6) . . . .
C18 C17 C22 C24 44.7(9) . . . .
C20 C21 C25 C26 88.3(7) . . . .
C16 C21 C25 C26 -86.7(7) . . . .
C20 C21 C25 C27 -34.7(9) . . . .
C16 C21 C25 C27 150.3(6) . . . .
C29 N3 C28 N4 0.2(8) . . . .
Pd1 N3 C28 N4 178.0(4) . . . .
C30 N4 C28 N3 -0.5(9) . . . .
C31 N4 C28 N3 -178.7(6) . . . .
C28 N3 C29 C30 0.2(9) . . . .
Pd1 N3 C29 C30 -177.6(6) . . . .
C28 N4 C30 C29 0.6(11) . . . .
C31 N4 C30 C29 178.7(8) . . . .
N3 C29 C30 N4 -0.5(11) . . . .
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
_platon_squeeze_void_content
1 0.283 0.062 0.338 8 0 ' '
2 0.283 0.437 0.839 8 0 ' '
3 0.500 0.000 1.000 206 45 ' '
4 0.500 0.500 0.500 206 45 ' '
5 0.500 0.000 0.500 16 0 ' '
6 0.500 0.500 1.000 16 0 ' '
7 0.717 0.562 0.161 8 0 ' '
8 0.716 0.937 0.661 8 0 ' '
