#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:55:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178829 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/83/4108302.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_4108302
loop_
_publ_author_name
'Shinya Takaishi'
'Mitsuhito Takamura'
'Takashi Kajiwara'
'Masahiro Yamashita'
'Muneaki Iwata'
'Hiroyuki Matsuzaki'
'Hiroshi Okamoto'
'Hisaaki Tanaka'
'Shin-ichi Kuroda'
'Hiroyuki Nishikawa'
'Hiroki Oshio'
'Kenichi Kato'
'Masaki Takata'
_publ_contact_author_email       takaishi@agnus.chem.tohoku.ac.jp
_publ_contact_author_fax         +81-22-795-6548
_publ_contact_author_name        'Shinya Takaishi'
_publ_contact_author_phone       +81-22-795-3878
_publ_section_title
;
 Charge-Density-Wave to Mott-Hubbard Phase Transition in
 Quasi-One-Dimensional Bromo-Bridged Pd Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12080
_journal_page_last               12084
_journal_paper_doi               10.1021/ja8032026
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C32 H66 Br N4 O15 Pd S2'
_chemical_formula_weight         997.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.012(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.725(9)
_cell_length_b                   10.569(6)
_cell_length_c                   28.364(16)
_cell_measurement_temperature    259(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     4642(5)
_computing_data_collection       'Bruker SMART 1000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      523(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16445
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.1973
_exptl_absorpt_correction_T_min  0.1973
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       plate
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.246(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          1.740
_refine_ls_shift/su_mean         0.134
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                6143
_reflns_number_total             10011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8032026_si_003.cif
_cod_data_source_block           pdc5259
_cod_original_cell_volume        4642(4)
_cod_database_code               4108302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Pd1 Pd -0.5000 -0.2550(2) 0.5000 0.02055(14) Uani 1 2 d S
Pd2 Pd -0.5000 -0.7546(2) 0.5000 0.02198(15) Uani 1 2 d S
Br1 Br -0.5000 -1.01730(9) 0.5000 0.0297(7) Uani 1 2 d S
Br2 Br -0.5000 -0.49128(9) 0.5000 0.0275(7) Uani 1 2 d S
S1 S -0.28132(10) -0.5550(2) 0.39295(6) 0.0287(4) Uani 1 1 d .
S2 S -0.78211(10) -0.55425(19) 0.39330(6) 0.0285(4) Uani 1 1 d .
N1 N -0.5994(3) -0.2519(13) 0.44259(16) 0.0289(11) Uani 1 1 d .
H1 H -0.6242 -0.3288 0.4384 0.035 Uiso 1 1 calc R
H2 H -0.6398 -0.1956 0.4477 0.035 Uiso 1 1 calc R
N2 N -0.4259(3) -0.7537(13) 0.44761(16) 0.0300(11) Uani 1 1 d .
H3 H -0.4013 -0.6772 0.4463 0.036 Uiso 1 1 calc R
H4 H -0.3835 -0.8117 0.4543 0.036 Uiso 1 1 calc R
O1 O -0.2039(7) -0.5087(4) 0.4238(4) 0.034(3) Uani 1 1 d .
N3 N -0.5997(3) -0.7506(12) 0.44305(16) 0.0272(11) Uani 1 1 d .
H5 H -0.6249 -0.8272 0.4390 0.033 Uiso 1 1 calc R
H6 H -0.6397 -0.6939 0.4483 0.033 Uiso 1 1 calc R
O2 O -0.7105(4) -0.5882(5) 0.2860(2) 0.0528(15) Uani 1 1 d .
O3 O -0.6396(4) -0.4358(5) 0.3302(2) 0.0566(16) Uani 1 1 d .
O4 O -0.8610(7) -0.5196(4) 0.4097(5) 0.035(2) Uani 1 1 d .
C1 C -0.2861(6) -0.4753(7) 0.3361(3) 0.037(2) Uani 1 1 d .
H7 H -0.2916 -0.3844 0.3418 0.045 Uiso 1 1 calc R
O5 O -0.2099(4) -0.5899(5) 0.2856(2) 0.0533(15) Uani 1 1 d .
O6 O -0.3607(8) -0.5198(5) 0.4090(4) 0.039(2) Uani 1 1 d .
O7 O -0.7053(8) -0.5070(5) 0.4241(4) 0.043(3) Uani 1 1 d .
C2 C -0.4793(5) -0.2841(5) 0.4016(3) 0.036(2) Uani 1 1 d .
H8 H -0.4894 -0.3745 0.3987 0.043 Uiso 1 1 calc R
H9 H -0.4509 -0.2568 0.3756 0.043 Uiso 1 1 calc R
O8 O -0.9423(11) -0.4962(7) 0.2242(6) 0.066(4) Uani 1 1 d .
C3 C -0.2018(10) -0.4952(7) 0.3176(6) 0.035(3) Uani 1 1 d .
C4 C -0.7880(5) -0.4757(7) 0.3362(3) 0.0321(19) Uani 1 1 d .
H10 H -0.7945 -0.3851 0.3418 0.039 Uiso 1 1 calc R
C5 C -0.3796(6) -0.4448(8) 0.2563(3) 0.053(2) Uani 1 1 d .
O9 O -0.4418(10) -0.4942(7) 0.2235(5) 0.069(4) Uani 1 1 d .
O10 O -0.1375(4) -0.4396(5) 0.3301(2) 0.0589(16) Uani 1 1 d .
N4 N -0.4241(3) -0.2548(12) 0.44849(16) 0.0286(11) Uani 1 1 d .
H11 H -0.3992 -0.1785 0.4473 0.034 Uiso 1 1 calc R
H12 H -0.3822 -0.3133 0.4554 0.034 Uiso 1 1 calc R
C6 C -0.5644(5) -0.7152(6) 0.4000(3) 0.0333(19) Uani 1 1 d .
H13 H -0.5552 -0.6245 0.3996 0.040 Uiso 1 1 calc R
H14 H -0.6048 -0.7382 0.3715 0.040 Uiso 1 1 calc R
C7 C -0.8677(11) -0.5179(8) 0.3027(6) 0.038(4) Uani 1 1 d .
H15 H -0.8629 -0.6074 0.2960 0.046 Uiso 1 1 calc R
H16 H -0.9176 -0.5064 0.3181 0.046 Uiso 1 1 calc R
C8 C -0.7039(12) -0.4926(8) 0.3180(6) 0.043(4) Uani 1 1 d .
C9 C -0.4807(4) -0.7832(6) 0.4010(2) 0.034(2) Uani 1 1 d .
H17 H -0.4905 -0.8737 0.3979 0.041 Uiso 1 1 calc R
H18 H -0.4531 -0.7548 0.3749 0.041 Uiso 1 1 calc R
C10 C -0.5631(5) -0.2154(6) 0.3995(3) 0.036(2) Uani 1 1 d .
H19 H -0.5538 -0.1247 0.3992 0.044 Uiso 1 1 calc R
H20 H -0.6028 -0.2385 0.3707 0.044 Uiso 1 1 calc R
O11 O -0.8394(5) -0.3573(7) 0.2481(3) 0.099(3) Uani 1 1 d .
C11 C -0.6576(7) -0.7061(8) 0.2260(3) 0.069(3) Uani 1 1 d .
H21 H -0.6066 -0.7264 0.2126 0.082 Uiso 1 1 calc R
H22 H -0.6765 -0.7831 0.2396 0.082 Uiso 1 1 calc R
C12 C -0.3682(12) -0.5180(8) 0.3023(7) 0.044(4) Uani 1 1 d .
H23 H -0.3643 -0.6076 0.2956 0.053 Uiso 1 1 calc R
H24 H -0.4179 -0.5050 0.3177 0.053 Uiso 1 1 calc R
C13 C -0.1334(6) -0.6146(9) 0.2646(3) 0.065(3) Uani 1 1 d .
H25 H -0.0874 -0.6480 0.2887 0.077 Uiso 1 1 calc R
H26 H -0.1133 -0.5370 0.2520 0.077 Uiso 1 1 calc R
C14 C -0.1575(7) -0.7082(8) 0.2256(3) 0.067(3) Uani 1 1 d .
H27 H -0.1762 -0.7854 0.2392 0.081 Uiso 1 1 calc R
H28 H -0.1065 -0.7283 0.2121 0.081 Uiso 1 1 calc R
C15 C -0.6333(6) -0.6114(9) 0.2654(3) 0.063(3) Uani 1 1 d .
H29 H -0.5873 -0.6444 0.2895 0.076 Uiso 1 1 calc R
H30 H -0.6136 -0.5335 0.2528 0.076 Uiso 1 1 calc R
O12 O -0.2765(3) -0.6890(4) 0.38347(19) 0.0368(14) Uani 1 1 d .
O13 O -0.7767(3) -0.6879(4) 0.38385(19) 0.0366(14) Uani 1 1 d .
C16 C -1.0230(16) -0.5020(14) 0.1445(8) 0.105(9) Uani 1 1 d .
H31 H -1.0762 -0.5005 0.1574 0.126 Uiso 1 1 calc R
H32 H -1.0058 -0.5897 0.1424 0.126 Uiso 1 1 calc R
C17 C -0.5211(18) -0.5003(14) 0.1446(9) 0.090(9) Uani 1 1 d .
H33 H -0.5743 -0.4995 0.1576 0.108 Uiso 1 1 calc R
H34 H -0.5036 -0.5878 0.1426 0.108 Uiso 1 1 calc R
C18 C -0.7263(7) -0.6636(9) 0.1869(4) 0.071(3) Uani 1 1 d .
H35 H -0.7111 -0.5803 0.1766 0.085 Uiso 1 1 calc R
H36 H -0.7795 -0.6551 0.1995 0.085 Uiso 1 1 calc R
C19 C -0.4556(7) -0.4344(10) 0.1771(4) 0.079(3) Uani 1 1 d .
H37 H -0.4731 -0.3472 0.1802 0.095 Uiso 1 1 calc R
H38 H -0.4021 -0.4344 0.1645 0.095 Uiso 1 1 calc R
C20 C -0.9568(7) -0.4358(10) 0.1771(4) 0.084(3) Uani 1 1 d .
H39 H -0.9742 -0.3486 0.1801 0.101 Uiso 1 1 calc R
H40 H -0.9034 -0.4359 0.1643 0.101 Uiso 1 1 calc R
C21 C -0.8811(6) -0.4455(8) 0.2564(3) 0.056(2) Uani 1 1 d .
C22 C -0.6084(19) -0.5075(17) 0.0596(10) 0.146(13) Uani 1 1 d .
H41 H -0.5932 -0.5960 0.0574 0.176 Uiso 1 1 calc R
H42 H -0.6615 -0.5044 0.0726 0.176 Uiso 1 1 calc R
C23 C -1.0396(10) -0.4461(17) 0.0949(5) 0.120(5) Uani 1 1 d .
H43 H -0.9865 -0.4488 0.0819 0.144 Uiso 1 1 calc R
H44 H -1.0555 -0.3579 0.0971 0.144 Uiso 1 1 calc R
C24 C -0.5387(9) -0.4449(17) 0.0949(4) 0.117(5) Uani 1 1 d .
H45 H -0.4855 -0.4476 0.0820 0.140 Uiso 1 1 calc R
H46 H -0.5540 -0.3565 0.0974 0.140 Uiso 1 1 calc R
O14 O -0.3380(5) -0.3571(7) 0.2479(3) 0.099(3) Uani 1 1 d .
O15 O 0.2476(3) 0.1428(5) 0.49923(18) 0.0408(11) Uani 1 1 d .
C25 C -0.2448(8) -0.748(2) 0.1428(4) 0.102(4) Uani 1 1 d .
H47 H -0.2591 -0.8314 0.1529 0.122 Uiso 1 1 calc R
H48 H -0.1918 -0.7548 0.1299 0.122 Uiso 1 1 calc R
C26 C -0.7435(8) -0.750(2) 0.1429(4) 0.102(4) Uani 1 1 d .
H49 H -0.6905 -0.7585 0.1300 0.122 Uiso 1 1 calc R
H50 H -0.7587 -0.8336 0.1530 0.122 Uiso 1 1 calc R
C27 C -0.2272(7) -0.6651(9) 0.1863(4) 0.074(3) Uani 1 1 d .
H51 H -0.2123 -0.5813 0.1764 0.088 Uiso 1 1 calc R
H52 H -0.2802 -0.6572 0.1992 0.088 Uiso 1 1 calc R
C28 C -0.3150(10) -0.7061(16) 0.1032(5) 0.143(7) Uani 1 1 d .
H53 H -0.3696 -0.7100 0.1139 0.214 Uiso 1 1 calc R
H54 H -0.3162 -0.7609 0.0761 0.214 Uiso 1 1 calc R
H55 H -0.3043 -0.6208 0.0942 0.214 Uiso 1 1 calc R
C29 C -0.8137(10) -0.7052(17) 0.1038(5) 0.145(8) Uani 1 1 d .
H56 H -0.8678 -0.7057 0.1151 0.218 Uiso 1 1 calc R
H57 H -0.8172 -0.7603 0.0766 0.218 Uiso 1 1 calc R
H58 H -0.8009 -0.6207 0.0947 0.218 Uiso 1 1 calc R
C30 C -1.129(3) -0.455(3) 0.0113(13) 0.29(2) Uani 1 1 d .
H59 H -1.1894 -0.4337 0.0039 0.437 Uiso 1 1 calc R
H60 H -1.1158 -0.5152 -0.0118 0.437 Uiso 1 1 calc R
H61 H -1.0950 -0.3804 0.0104 0.437 Uiso 1 1 calc R
C31 C -0.626(2) -0.457(3) 0.0121(10) 0.29(2) Uani 1 1 d .
H62 H -0.6795 -0.4118 0.0075 0.438 Uiso 1 1 calc R
H63 H -0.6290 -0.5245 -0.0107 0.438 Uiso 1 1 calc R
H64 H -0.5801 -0.3999 0.0077 0.438 Uiso 1 1 calc R
C32 C -1.110(2) -0.512(3) 0.0603(11) 0.21(2) Uani 1 1 d .
H65 H -1.0930 -0.5999 0.0573 0.249 Uiso 1 1 calc R
H66 H -1.1624 -0.5123 0.0738 0.249 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Pd Pd -0.9988 1.0072 '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'
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
N4 Pd1 N4 179.9(7) . 2_456
N4 Pd1 N1 96.23(18) . 2_456
N4 Pd1 N1 83.76(17) 2_456 2_456
N4 Pd1 N1 83.76(17) . .
N4 Pd1 N1 96.23(18) 2_456 .
N1 Pd1 N1 178.2(8) 2_456 .
N4 Pd1 Br2 90.1(4) . .
N4 Pd1 Br2 90.1(4) 2_456 .
N1 Pd1 Br2 90.9(4) 2_456 .
N1 Pd1 Br2 90.9(4) . .
N4 Pd1 Br1 89.9(4) . 1_565
N4 Pd1 Br1 89.9(4) 2_456 1_565
N1 Pd1 Br1 89.1(4) 2_456 1_565
N1 Pd1 Br1 89.1(4) . 1_565
Br2 Pd1 Br1 180.0 . 1_565
N2 Pd2 N2 179.5(8) 2_456 .
N2 Pd2 N3 83.19(18) 2_456 2_456
N2 Pd2 N3 96.80(18) . 2_456
N2 Pd2 N3 96.80(18) 2_456 .
N2 Pd2 N3 83.19(18) . .
N3 Pd2 N3 177.7(7) 2_456 .
N2 Pd2 Br1 90.3(4) 2_456 .
N2 Pd2 Br1 90.3(4) . .
N3 Pd2 Br1 91.2(4) 2_456 .
N3 Pd2 Br1 91.2(4) . .
N2 Pd2 Br2 89.7(4) 2_456 .
N2 Pd2 Br2 89.7(4) . .
N3 Pd2 Br2 88.8(4) 2_456 .
N3 Pd2 Br2 88.8(4) . .
Br1 Pd2 Br2 180.0 . .
Pd1 Br1 Pd2 180.0 1_545 .
Pd1 Br2 Pd2 180.0 . .
O12 S1 O6 112.7(3) . .
O12 S1 O1 112.1(3) . .
O6 S1 O1 113.6(6) . .
O12 S1 C1 106.6(3) . .
O6 S1 C1 104.8(5) . .
O1 S1 C1 106.3(5) . .
O13 S2 O4 112.9(3) . .
O13 S2 O7 112.3(3) . .
O4 S2 O7 113.0(6) . .
O13 S2 C4 106.2(3) . .
O4 S2 C4 105.0(5) . .
O7 S2 C4 106.8(5) . .
C10 N1 Pd1 107.9(4) . .
C10 N1 H1 110.1 . .
Pd1 N1 H1 110.1 . .
C10 N1 H2 110.2 . .
Pd1 N1 H2 110.1 . .
H1 N1 H2 108.4 . .
C9 N2 Pd2 109.3(4) . .
C9 N2 H3 110.0 . .
Pd2 N2 H3 110.0 . .
C9 N2 H4 109.6 . .
Pd2 N2 H4 109.7 . .
H3 N2 H4 108.3 . .
C6 N3 Pd2 108.2(4) . .
C6 N3 H5 110.1 . .
Pd2 N3 H5 110.1 . .
C6 N3 H6 110.0 . .
Pd2 N3 H6 110.0 . .
H5 N3 H6 108.4 . .
C8 O2 C15 115.0(9) . .
C3 C1 C12 115.6(11) . .
C3 C1 S1 109.8(7) . .
C12 C1 S1 108.6(8) . .
C3 C1 H7 107.5 . .
C12 C1 H7 107.5 . .
S1 C1 H7 107.5 . .
C3 O5 C13 114.9(8) . .
N4 C2 C10 107.9(6) . .
N4 C2 H8 110.0 . .
C10 C2 H8 110.2 . .
N4 C2 H9 110.2 . .
C10 C2 H9 110.1 . .
H8 C2 H9 108.5 . .
C21 O8 C20 115.7(10) . .
O10 C3 O5 123.7(12) . .
O10 C3 C1 125.8(12) . .
O5 C3 C1 110.5(10) . .
C7 C4 C8 115.6(11) . .
C7 C4 S2 109.8(7) . .
C8 C4 S2 109.9(7) . .
C7 C4 H10 107.1 . .
C8 C4 H10 107.1 . .
S2 C4 H10 107.1 . .
O14 C5 O9 122.0(9) . .
O14 C5 C12 126.4(9) . .
O9 C5 C12 111.5(9) . .
C5 O9 C19 116.1(10) . .
C2 N4 Pd1 108.5(4) . .
C2 N4 H11 109.8 . .
Pd1 N4 H11 109.9 . .
C2 N4 H12 110.2 . .
Pd1 N4 H12 110.1 . .
H11 N4 H12 108.4 . .
N3 C6 C9 108.6(6) . .
N3 C6 H13 110.0 . .
C9 C6 H13 109.9 . .
N3 C6 H14 109.9 . .
C9 C6 H14 109.9 . .
H13 C6 H14 108.3 . .
C21 C7 C4 112.1(10) . .
C21 C7 H15 108.9 . .
C4 C7 H15 109.1 . .
C21 C7 H16 109.2 . .
C4 C7 H16 109.4 . .
H15 C7 H16 107.9 . .
O3 C8 O2 122.8(16) . .
O3 C8 C4 126.8(12) . .
O2 C8 C4 110.3(11) . .
N2 C9 C6 106.8(6) . .
N2 C9 H17 110.5 . .
C6 C9 H17 110.3 . .
N2 C9 H18 110.3 . .
C6 C9 H18 110.3 . .
H17 C9 H18 108.6 . .
N1 C10 C2 107.6(6) . .
N1 C10 H19 110.1 . .
C2 C10 H19 110.2 . .
N1 C10 H20 110.2 . .
C2 C10 H20 110.2 . .
H19 C10 H20 108.5 . .
C18 C11 C15 114.5(8) . .
C18 C11 H21 108.7 . .
C15 C11 H21 108.6 . .
C18 C11 H22 108.6 . .
C15 C11 H22 108.6 . .
H21 C11 H22 107.6 . .
C5 C12 C1 110.6(10) . .
C5 C12 H23 109.8 . .
C1 C12 H23 109.6 . .
C5 C12 H24 109.5 . .
C1 C12 H24 109.3 . .
H23 C12 H24 108.1 . .
O5 C13 C14 107.6(7) . .
O5 C13 H25 110.1 . .
C14 C13 H25 110.1 . .
O5 C13 H26 110.3 . .
C14 C13 H26 110.3 . .
H25 C13 H26 108.5 . .
C13 C14 C27 114.4(8) . .
C13 C14 H27 108.7 . .
C27 C14 H27 108.6 . .
C13 C14 H28 108.7 . .
C27 C14 H28 108.6 . .
H27 C14 H28 107.6 . .
O2 C15 C11 106.8(7) . .
O2 C15 H29 110.4 . .
C11 C15 H29 110.4 . .
O2 C15 H30 110.3 . .
C11 C15 H30 110.3 . .
H29 C15 H30 108.6 . .
C20 C16 C23 113.3(14) . .
C20 C16 H31 109.2 . .
C23 C16 H31 109.5 . .
C20 C16 H32 108.2 . .
C23 C16 H32 108.7 . .
H31 C16 H32 107.7 . .
C19 C17 C24 113.9(14) . .
C19 C17 H33 108.5 . .
C24 C17 H33 108.1 . .
C19 C17 H34 109.4 . .
C24 C17 H34 109.0 . .
H33 C17 H34 107.7 . .
C11 C18 C26 115.6(11) . .
C11 C18 H35 108.4 . .
C26 C18 H35 108.3 . .
C11 C18 H36 108.4 . .
C26 C18 H36 108.5 . .
H35 C18 H36 107.4 . .
C17 C19 O9 110.4(12) . .
C17 C19 H37 110.1 . .
O9 C19 H37 110.0 . .
C17 C19 H38 109.1 . .
O9 C19 H38 109.1 . .
H37 C19 H38 108.1 . .
C16 C20 O8 110.7(11) . .
C16 C20 H39 109.0 . .
O8 C20 H39 109.0 . .
C16 C20 H40 110.0 . .
O8 C20 H40 110.0 . .
H39 C20 H40 108.1 . .
O11 C21 O8 123.0(10) . .
O11 C21 C7 125.1(10) . .
O8 C21 C7 111.8(10) . .
C31 C22 C24 117(2) . .
C31 C22 H41 108.0 . .
C24 C22 H41 108.1 . .
C31 C22 H42 108.3 . .
C24 C22 H42 107.6 . .
H41 C22 H42 107.2 . .
C16 C23 C32 114.3(17) . .
C16 C23 H43 109.2 . .
C32 C23 H43 108.9 . .
C16 C23 H44 108.4 . .
C32 C23 H44 108.3 . .
H43 C23 H44 107.5 . .
C17 C24 C22 116.5(16) . .
C17 C24 H45 107.6 . .
C22 C24 H45 108.0 . .
C17 C24 H46 108.5 . .
C22 C24 H46 108.5 . .
H45 C24 H46 107.4 . .
C27 C25 C28 117.0(16) . .
C27 C25 H47 108.2 . .
C28 C25 H47 108.2 . .
C27 C25 H48 107.9 . .
C28 C25 H48 107.9 . .
H47 C25 H48 107.3 . .
C29 C26 C18 114.5(16) . .
C29 C26 H49 108.7 . .
C18 C26 H49 108.7 . .
C29 C26 H50 108.5 . .
C18 C26 H50 108.5 . .
H49 C26 H50 107.6 . .
C14 C27 C25 116.4(11) . .
C14 C27 H51 108.2 . .
C25 C27 H51 108.3 . .
C14 C27 H52 108.2 . .
C25 C27 H52 108.1 . .
H51 C27 H52 107.4 . .
C25 C28 H53 109.3 . .
C25 C28 H54 109.6 . .
H53 C28 H54 109.5 . .
C25 C28 H55 109.6 . .
H53 C28 H55 109.5 . .
H54 C28 H55 109.5 . .
C26 C29 H56 109.6 . .
C26 C29 H57 109.4 . .
H56 C29 H57 109.5 . .
C26 C29 H58 109.4 . .
H56 C29 H58 109.5 . .
H57 C29 H58 109.5 . .
C32 C30 H59 109.8 . .
C32 C30 H60 109.7 . .
H59 C30 H60 109.5 . .
C32 C30 H61 108.9 . .
H59 C30 H61 109.5 . .
H60 C30 H61 109.5 . .
C22 C31 H62 109.2 . .
C22 C31 H63 109.2 . .
H62 C31 H63 109.5 . .
C22 C31 H64 110.0 . .
H62 C31 H64 109.5 . .
H63 C31 H64 109.5 . .
C30 C32 C23 115(2) . .
C30 C32 H65 108.3 . .
C23 C32 H65 108.4 . .
C30 C32 H66 108.4 . .
C23 C32 H66 109.0 . .
H65 C32 H66 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N4 2.041(4) .
Pd1 N4 2.041(4) 2_456
Pd1 N1 2.052(4) 2_456
Pd1 N1 2.052(4) .
Pd1 Br2 2.497(3) .
Pd1 Br1 2.512(3) 1_565
Pd2 N2 2.042(4) 2_456
Pd2 N2 2.042(4) .
Pd2 N3 2.046(4) 2_456
Pd2 N3 2.046(4) .
Pd2 Br1 2.777(3) .
Pd2 Br2 2.783(3) .
Br1 Pd1 2.512(3) 1_545
S1 O12 1.446(4) .
S1 O6 1.450(13) .
S1 O1 1.455(11) .
S1 C1 1.810(9) .
S2 O13 1.443(4) .
S2 O4 1.445(11) .
S2 O7 1.452(12) .
S2 C4 1.807(8) .
N1 C10 1.487(9) .
N1 H1 0.9000 .
N1 H2 0.9000 .
N2 C9 1.481(8) .
N2 H3 0.9000 .
N2 H4 0.9000 .
N3 C6 1.473(8) .
N3 H5 0.9000 .
N3 H6 0.9000 .
O2 C8 1.350(14) .
O2 C15 1.457(9) .
O3 C8 1.175(17) .
C1 C3 1.522(17) .
C1 C12 1.536(19) .
C1 H7 0.9800 .
O5 C3 1.343(14) .
O5 C13 1.456(9) .
C2 N4 1.488(8) .
C2 C10 1.497(9) .
C2 H8 0.9700 .
C2 H9 0.9700 .
O8 C21 1.320(17) .
O8 C20 1.463(17) .
C3 O10 1.170(15) .
C4 C7 1.503(17) .
C4 C8 1.51(2) .
C4 H10 0.9800 .
C5 O14 1.181(10) .
C5 O9 1.336(16) .
C5 C12 1.500(18) .
O9 C19 1.442(16) .
N4 H11 0.9000 .
N4 H12 0.9000 .
C6 C9 1.495(9) .
C6 H13 0.9700 .
C6 H14 0.9700 .
C7 C21 1.503(17) .
C7 H15 0.9700 .
C7 H16 0.9700 .
C9 H17 0.9700 .
C9 H18 0.9700 .
C10 H19 0.9700 .
C10 H20 0.9700 .
O11 C21 1.186(10) .
C11 C18 1.477(13) .
C11 C15 1.499(12) .
C11 H21 0.9700 .
C11 H22 0.9700 .
C12 H23 0.9700 .
C12 H24 0.9700 .
C13 C14 1.483(12) .
C13 H25 0.9700 .
C13 H26 0.9700 .
C14 C27 1.493(13) .
C14 H27 0.9700 .
C14 H28 0.9700 .
C15 H29 0.9700 .
C15 H30 0.9700 .
C16 C20 1.45(2) .
C16 C23 1.51(2) .
C16 H31 0.9700 .
C16 H32 0.9700 .
C17 C19 1.44(3) .
C17 C24 1.51(3) .
C17 H33 0.9700 .
C17 H34 0.9700 .
C18 C26 1.533(18) .
C18 H35 0.9700 .
C18 H36 0.9700 .
C19 H37 0.9700 .
C19 H38 0.9700 .
C20 H39 0.9700 .
C20 H40 0.9700 .
C22 C31 1.43(4) .
C22 C24 1.50(3) .
C22 H41 0.9700 .
C22 H42 0.9700 .
C23 C32 1.52(3) .
C23 H43 0.9700 .
C23 H44 0.9700 .
C24 H45 0.9700 .
C24 H46 0.9700 .
C25 C27 1.495(17) .
C25 C28 1.498(18) .
C25 H47 0.9700 .
C25 H48 0.9700 .
C26 C29 1.500(19) .
C26 H49 0.9700 .
C26 H50 0.9700 .
C27 H51 0.9700 .
C27 H52 0.9700 .
C28 H53 0.9600 .
C28 H54 0.9600 .
C28 H55 0.9600 .
C29 H56 0.9600 .
C29 H57 0.9600 .
C29 H58 0.9600 .
C30 C32 1.50(4) .
C30 H59 0.9601 .
C30 H60 0.9601 .
C30 H61 0.9601 .
C31 H62 0.9600 .
C31 H63 0.9600 .
C31 H64 0.9600 .
C32 H65 0.9700 .
C32 H66 0.9700 .
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
N2 Pd2 Br1 Pd1 109(100) 2_456 1_545
N2 Pd2 Br1 Pd1 -71(100) . 1_545
N3 Pd2 Br1 Pd1 -168(100) 2_456 1_545
N3 Pd2 Br1 Pd1 12(100) . 1_545
Br2 Pd2 Br1 Pd1 0(84) . 1_545
N4 Pd1 Br2 Pd2 -135(100) . .
N4 Pd1 Br2 Pd2 45(100) 2_456 .
N1 Pd1 Br2 Pd2 129(100) 2_456 .
N1 Pd1 Br2 Pd2 -51(100) . .
Br1 Pd1 Br2 Pd2 0(100) 1_565 .
N2 Pd2 Br2 Pd1 -46(100) 2_456 .
N2 Pd2 Br2 Pd1 134(100) . .
N3 Pd2 Br2 Pd1 -129(100) 2_456 .
N3 Pd2 Br2 Pd1 51(100) . .
Br1 Pd2 Br2 Pd1 0(63) . .
N4 Pd1 N1 C10 -15.6(7) . .
N4 Pd1 N1 C10 164.3(7) 2_456 .
N1 Pd1 N1 C10 74.5(7) 2_456 .
Br2 Pd1 N1 C10 -105.5(7) . .
Br1 Pd1 N1 C10 74.5(7) 1_565 .
N2 Pd2 N2 C9 -103.0(8) 2_456 .
N3 Pd2 N2 C9 168.2(8) 2_456 .
N3 Pd2 N2 C9 -14.1(8) . .
Br1 Pd2 N2 C9 77.0(7) . .
Br2 Pd2 N2 C9 -103.0(7) . .
N2 Pd2 N3 C6 164.5(7) 2_456 .
N2 Pd2 N3 C6 -15.0(7) . .
N3 Pd2 N3 C6 74.9(7) 2_456 .
Br1 Pd2 N3 C6 -105.1(7) . .
Br2 Pd2 N3 C6 74.9(7) . .
O12 S1 C1 C3 -65.5(7) . .
O6 S1 C1 C3 174.8(7) . .
O1 S1 C1 C3 54.2(8) . .
O12 S1 C1 C12 61.8(8) . .
O6 S1 C1 C12 -57.9(8) . .
O1 S1 C1 C12 -178.5(8) . .
C13 O5 C3 O10 -3.6(16) . .
C13 O5 C3 C1 178.4(8) . .
C12 C1 C3 O10 156.7(12) . .
S1 C1 C3 O10 -80.0(13) . .
C12 C1 C3 O5 -25.3(13) . .
S1 C1 C3 O5 97.9(10) . .
O13 S2 C4 C7 61.4(7) . .
O4 S2 C4 C7 -58.4(8) . .
O7 S2 C4 C7 -178.6(7) . .
O13 S2 C4 C8 -66.7(7) . .
O4 S2 C4 C8 173.4(7) . .
O7 S2 C4 C8 53.3(8) . .
O14 C5 O9 C19 -0.1(18) . .
C12 C5 O9 C19 -177.3(12) . .
C10 C2 N4 Pd1 40.3(8) . .
N4 Pd1 N4 C2 -103(100) 2_456 .
N1 Pd1 N4 C2 168.2(7) 2_456 .
N1 Pd1 N4 C2 -13.6(7) . .
Br2 Pd1 N4 C2 77.3(7) . .
Br1 Pd1 N4 C2 -102.7(7) 1_565 .
Pd2 N3 C6 C9 41.5(8) . .
C8 C4 C7 C21 -61.2(12) . .
S2 C4 C7 C21 173.9(8) . .
C15 O2 C8 O3 -3.4(17) . .
C15 O2 C8 C4 178.9(8) . .
C7 C4 C8 O3 155.8(12) . .
S2 C4 C8 O3 -79.3(13) . .
C7 C4 C8 O2 -26.6(13) . .
S2 C4 C8 O2 98.2(10) . .
Pd2 N2 C9 C6 40.0(9) . .
N3 C6 C9 N2 -54.0(8) . .
Pd1 N1 C10 C2 41.7(8) . .
N4 C2 C10 N1 -54.5(8) . .
O14 C5 C12 C1 -7.6(19) . .
O9 C5 C12 C1 169.5(10) . .
C3 C1 C12 C5 -61.7(12) . .
S1 C1 C12 C5 174.4(8) . .
C3 O5 C13 C14 -172.1(9) . .
O5 C13 C14 C27 60.6(11) . .
C8 O2 C15 C11 -171.7(9) . .
C18 C11 C15 O2 61.1(10) . .
C15 C11 C18 C26 171.7(10) . .
C24 C17 C19 O9 -179.1(16) . .
C5 O9 C19 C17 177.2(15) . .
C23 C16 C20 O8 -178.8(15) . .
C21 O8 C20 C16 178.0(14) . .
C20 O8 C21 O11 -1(2) . .
C20 O8 C21 C7 -176.9(12) . .
C4 C7 C21 O11 -6.6(17) . .
C4 C7 C21 O8 169.5(11) . .
C20 C16 C23 C32 -179(2) . .
C19 C17 C24 C22 -178.4(19) . .
C31 C22 C24 C17 -180(3) . .
C11 C18 C26 C29 179.8(12) . .
C13 C14 C27 C25 171.3(10) . .
C28 C25 C27 C14 179.5(12) . .
C16 C23 C32 C30 178(3) . .
