#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103497.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_7103497
loop_
_publ_author_name
'Pornsuriyasak, Papapida'
'Rath, Nigam P'
'Demchenko, Alexei V'
_publ_section_title
;
 4-(pyridin-2-yl)thiazol-2-yl thioglycosides as bidentate ligands for
 oligosaccharide synthesis via temporary deactivation.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5633
_journal_page_last               5635
_journal_paper_doi               10.1039/b810569c
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H28 Br2 N2 O8 Pd S2, C3 H6 O, H2 O'
_chemical_formula_sum            'C38 H36 Br2 N2 O10 Pd S2'
_chemical_formula_weight         1011.03
_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                 118.580(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.134(2)
_cell_length_b                   6.6651(5)
_cell_length_c                   26.550(3)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.62
_cell_volume                     4061.1(7)
_computing_cell_refinement       'Bruker-Apex II'
_computing_data_collection       'Bruker-Apex II'
_computing_data_reduction        Bruker-SAINT
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, 2006)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, 2006)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, 2006)'
_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, 2006)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.585
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'sadabs v2007/2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0397P)²+12.5511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                5301
_reflns_number_total             7012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810569c.txt
_cod_data_source_block           d14407
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' 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 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7103497
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.329814(16) 0.57748(10) -0.011767(16) 0.01897(12) Uani 1 1 d . . .
Br1 Br -0.41444(2) 0.57294(19) -0.10541(2) 0.03236(16) Uani 1 1 d . . .
Br2 Br -0.39535(2) 0.58334(18) 0.02764(2) 0.02879(16) Uani 1 1 d . . .
S1 S -0.15973(6) 0.5719(5) 0.16307(6) 0.0291(3) Uani 1 1 d . . .
S2 S -0.28022(6) 0.5742(5) 0.15237(5) 0.0231(3) Uani 1 1 d . . .
O1 O -0.1876(2) 0.5314(6) 0.25549(18) 0.0320(14) Uani 1 1 d . . .
O2 O -0.30731(18) 0.8783(6) 0.22039(18) 0.0232(10) Uani 1 1 d . . .
O3 O -0.3744(2) 0.6400(7) 0.2056(2) 0.0543(17) Uani 1 1 d . . .
O4 O -0.2469(2) 0.8901(9) 0.3425(2) 0.0339(14) Uani 1 1 d . A .
O5 O -0.2218(4) 1.2124(11) 0.3437(3) 0.084(3) Uani 1 1 d . A .
O6 O -0.12788(19) 0.8068(7) 0.39263(18) 0.0302(11) Uani 1 1 d . . .
O7 O -0.1102(4) 0.5363(9) 0.4495(3) 0.096(3) Uani 1 1 d . . .
O8 O -0.0702(2) 0.4018(8) 0.3023(2) 0.0450(14) Uani 1 1 d . . .
H8A H -0.0863 0.2969 0.2840 0.067 Uiso 1 1 calc R . .
N1 N -0.27223(19) 0.5756(14) -0.04392(18) 0.0227(10) Uani 1 1 d . . .
N2 N -0.25192(17) 0.5802(14) 0.06543(17) 0.0193(10) Uani 1 1 d . . .
C1 C -0.2853(3) 0.5787(16) -0.1002(2) 0.0287(13) Uani 1 1 d . . .
H1A H -0.3250 0.5744 -0.1290 0.034 Uiso 1 1 calc R . .
C2 C -0.2432(3) 0.5877(16) -0.1164(3) 0.0309(15) Uani 1 1 d . . .
H2A H -0.2538 0.5958 -0.1560 0.037 Uiso 1 1 calc R . .
C3 C -0.1857(3) 0.5849(18) -0.0760(3) 0.0389(16) Uani 1 1 d . . .
H3A H -0.1562 0.5862 -0.0872 0.047 Uiso 1 1 calc R . .
C4 C -0.1709(2) 0.5802(18) -0.0180(2) 0.0295(13) Uani 1 1 d . . .
H4A H -0.1313 0.5798 0.0109 0.035 Uiso 1 1 calc R . .
C5 C -0.2149(2) 0.5762(16) -0.0037(2) 0.0231(12) Uani 1 1 d . . .
C6 C -0.2042(2) 0.5738(17) 0.0554(2) 0.0217(12) Uani 1 1 d . . .
C7 C -0.1522(2) 0.5757(17) 0.1034(2) 0.0276(13) Uani 1 1 d . . .
H7 H -0.1157 0.5787 0.1036 0.033 Uiso 1 1 calc R . .
C8 C -0.2347(2) 0.5793(16) 0.1209(2) 0.0222(12) Uani 1 1 d . . .
C9 C -0.2303(3) 0.6766(10) 0.2219(3) 0.0267(17) Uani 1 1 d . . .
H9A H -0.2104 0.7969 0.2167 0.032 Uiso 1 1 calc R . .
C10 C -0.2622(3) 0.7365(10) 0.2542(3) 0.0213(15) Uani 1 1 d . . .
H10A H -0.2794 0.6158 0.2628 0.026 Uiso 1 1 calc R . .
C11 C -0.2186(3) 0.8373(10) 0.3093(3) 0.0241(15) Uani 1 1 d . . .
H11A H -0.2026 0.9604 0.3003 0.029 Uiso 1 1 calc R . .
C12 C -0.1696(3) 0.6893(10) 0.3431(3) 0.0271(17) Uani 1 1 d . . .
H12A H -0.1844 0.5724 0.3559 0.032 Uiso 1 1 calc R . .
C13 C -0.1414(3) 0.6197(10) 0.3084(3) 0.030(2) Uani 1 1 d . . .
H13A H -0.1236 0.7366 0.2989 0.036 Uiso 1 1 calc R . .
C14 C -0.3629(3) 0.8081(11) 0.1958(3) 0.0309(17) Uani 1 1 d . . .
C15 C -0.4053(4) 0.9525(12) 0.1557(4) 0.024(2) Uani 1 1 d . . .
C16 C -0.3937(4) 1.1509(12) 0.1569(4) 0.032(3) Uani 1 1 d . . .
H16A H -0.3573 1.2036 0.1848 0.039 Uiso 1 1 calc R . .
C17 C -0.4358(4) 1.2762(14) 0.1166(4) 0.038(2) Uani 1 1 d . . .
H17A H -0.4285 1.4162 0.1178 0.046 Uiso 1 1 calc R . .
C18 C -0.4882(5) 1.2005(17) 0.0746(4) 0.045(3) Uani 1 1 d . . .
H18A H -0.5161 1.2865 0.0461 0.054 Uiso 1 1 calc R . .
C19 C -0.4994(5) 1.0019(17) 0.0746(5) 0.056(4) Uani 1 1 d . . .
H19A H -0.5358 0.9498 0.0465 0.067 Uiso 1 1 calc R . .
C20 C -0.4591(4) 0.8752(14) 0.1144(5) 0.051(3) Uani 1 1 d . . .
H20A H -0.4674 0.7363 0.1140 0.061 Uiso 1 1 calc R . .
C21 C -0.2446(3) 1.082(3) 0.3569(3) 0.0502(19) Uani 1 1 d . . .
C22 C -0.2677(10) 1.111(3) 0.3969(10) 0.091(5) Uani 0.50 1 d PGU A 1
C23 C -0.2587(11) 1.296(3) 0.4240(12) 0.128(6) Uani 0.50 1 d PGU A 1
H23A H -0.2389 1.3994 0.4157 0.153 Uiso 0.50 1 calc PR A 1
C24 C -0.2788(10) 1.329(3) 0.4633(10) 0.180(8) Uani 0.50 1 d PGU A 1
H24A H -0.2727 1.4555 0.4818 0.216 Uiso 0.50 1 calc PR A 1
C25 C -0.3077(9) 1.177(3) 0.4755(7) 0.161(8) Uani 0.50 1 d PGU A 1
H25A H -0.3214 1.2002 0.5023 0.194 Uiso 0.50 1 calc PR A 1
C26 C -0.3166(8) 0.992(3) 0.4483(8) 0.186(8) Uani 0.50 1 d PGU A 1
H26A H -0.3364 0.8888 0.4566 0.223 Uiso 0.50 1 calc PR A 1
C27 C -0.2966(8) 0.959(3) 0.4091(8) 0.129(6) Uani 0.50 1 d PGU A 1
H27A H -0.3027 0.8327 0.3905 0.154 Uiso 0.50 1 calc PR A 1
C22' C -0.2770(9) 1.159(3) 0.3864(10) 0.091(5) Uani 0.50 1 d PGU A 2
C23' C -0.2654(10) 1.340(3) 0.4160(12) 0.128(6) Uani 0.50 1 d PGU A 2
H23B H -0.2328 1.4180 0.4213 0.153 Uiso 0.50 1 calc PR A 2
C24' C -0.3013(11) 1.406(3) 0.4378(10) 0.180(8) Uani 0.50 1 d PGU A 2
H24B H -0.2934 1.5292 0.4580 0.216 Uiso 0.50 1 calc PR A 2
C25' C -0.3490(10) 1.291(3) 0.4300(8) 0.161(8) Uani 0.50 1 d PGU A 2
H25B H -0.3736 1.3360 0.4449 0.194 Uiso 0.50 1 calc PR A 2
C26' C -0.3607(7) 1.110(3) 0.4004(8) 0.186(8) Uani 0.50 1 d PGU A 2
H26B H -0.3932 1.0317 0.3951 0.223 Uiso 0.50 1 calc PR A 2
C27' C -0.3247(8) 1.044(3) 0.3787(7) 0.129(6) Uani 0.50 1 d PGU A 2
H27B H -0.3327 0.9205 0.3585 0.154 Uiso 0.50 1 calc PR A 2
C28 C -0.1048(4) 0.7141(13) 0.4449(4) 0.049(2) Uani 1 1 d . . .
C29 C -0.0739(3) 0.8539(11) 0.4926(3) 0.0357(18) Uani 1 1 d . . .
C30 C -0.0401(5) 0.7772(15) 0.5469(4) 0.082(4) Uani 1 1 d . . .
H30A H -0.0351 0.6361 0.5518 0.098 Uiso 1 1 calc R . .
C31 C -0.0135(4) 0.8994(16) 0.5940(4) 0.073(3) Uani 1 1 d . . .
H31A H 0.0091 0.8430 0.6310 0.088 Uiso 1 1 calc R . .
C32 C -0.0194(3) 1.092(2) 0.5877(3) 0.057(3) Uani 1 1 d . . .
H32A H -0.0011 1.1769 0.6204 0.069 Uiso 1 1 calc R . .
C33 C -0.0515(6) 1.1752(15) 0.5350(4) 0.113(5) Uani 1 1 d . . .
H33A H -0.0553 1.3168 0.5308 0.136 Uiso 1 1 calc R . .
C34 C -0.0794(4) 1.0488(15) 0.4860(3) 0.056(2) Uani 1 1 d . . .
H34A H -0.1018 1.1053 0.4490 0.068 Uiso 1 1 calc R . .
C35 C -0.0961(3) 0.4583(12) 0.3373(3) 0.045(2) Uani 1 1 d . . .
H35A H -0.0655 0.5078 0.3748 0.054 Uiso 1 1 calc R . .
H35B H -0.1145 0.3394 0.3443 0.054 Uiso 1 1 calc R . .
O1S O -0.0331(3) 0.7428(11) 0.2653(3) 0.0649(19) Uani 1 1 d . . .
C1S C 0.0056(8) 0.769(3) 0.2555(5) 0.119(6) Uani 1 1 d . . .
C2S C 0.0382(8) 0.951(3) 0.2534(9) 0.226(7) Uani 1 1 d . . .
H2SA H 0.0266 1.0675 0.2680 0.339 Uiso 1 1 calc R . .
H2SB H 0.0293 0.9763 0.2136 0.339 Uiso 1 1 calc R . .
H2SC H 0.0802 0.9284 0.2770 0.339 Uiso 1 1 calc R . .
C3S C 0.0215(8) 0.603(4) 0.2366(9) 0.226(7) Uani 1 1 d . . .
H3SA H 0.0003 0.4864 0.2393 0.339 Uiso 1 1 calc R . .
H3SB H 0.0635 0.5811 0.2602 0.339 Uiso 1 1 calc R . .
H3SC H 0.0123 0.6229 0.1965 0.339 Uiso 1 1 calc R . .
O2S O -0.1264(2) 0.0492(13) 0.2417(2) 0.0678(19) Uani 1 1 d . . .
H1S H -0.0908 0.0760 0.2457 0.102 Uiso 1 1 d R . .
H1S' H -0.1344 -0.0611 0.2234 0.102 Uiso 1 1 d 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'
N N 0.0061 0.0033 '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'
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
N1 Pd1 N2 81.02(17) . . ?
N1 Pd1 Br2 178.71(17) . . ?
N2 Pd1 Br2 97.83(11) . . ?
N1 Pd1 Br1 93.69(12) . . ?
N2 Pd1 Br1 174.70(12) . . ?
Br2 Pd1 Br1 87.47(2) . . ?
C7 S1 C8 89.9(3) . . ?
C8 S2 C9 98.9(3) . . ?
C9 O1 C13 111.5(5) . . ?
C14 O2 C10 116.2(5) . . ?
C21 O4 C11 116.4(6) . . ?
C28 O6 C12 116.5(6) . . ?
C35 O8 H8A 109.5 . . ?
C5 N1 C1 117.6(4) . . ?
C5 N1 Pd1 115.1(3) . . ?
C1 N1 Pd1 127.3(4) . . ?
C8 N2 C6 110.8(4) . . ?
C8 N2 Pd1 138.5(3) . . ?
C6 N2 Pd1 110.7(3) . . ?
C2 C1 N1 122.1(5) . . ?
C2 C1 H1A 119.0 . . ?
N1 C1 H1A 119.0 . . ?
C1 C2 C3 120.1(6) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 123.0(5) . . ?
C7 C6 N2 114.2(5) . . ?
C7 C6 C5 127.2(5) . . ?
N2 C6 C5 118.5(4) . . ?
C6 C7 S1 111.7(4) . . ?
C6 C7 H7 124.2 . . ?
S1 C7 H7 124.2 . . ?
N2 C8 S1 113.5(4) . . ?
N2 C8 S2 125.9(4) . . ?
S1 C8 S2 120.6(3) . . ?
O1 C9 C10 107.7(5) . . ?
O1 C9 S2 110.5(4) . . ?
C10 C9 S2 110.7(5) . . ?
O1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
S2 C9 H9A 109.3 . . ?
O2 C10 C9 109.3(5) . . ?
O2 C10 C11 108.9(5) . . ?
C9 C10 C11 107.5(5) . . ?
O2 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
O4 C11 C10 109.3(5) . . ?
O4 C11 C12 109.3(5) . . ?
C10 C11 C12 108.3(5) . . ?
O4 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O6 C12 C13 110.0(5) . . ?
O6 C12 C11 103.7(5) . . ?
C13 C12 C11 111.1(5) . . ?
O6 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
O1 C13 C12 106.8(5) . . ?
O1 C13 C35 106.6(5) . . ?
C12 C13 C35 113.9(6) . . ?
O1 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
C35 C13 H13A 109.8 . . ?
O3 C14 O2 121.9(6) . . ?
O3 C14 C15 125.5(7) . . ?
O2 C14 C15 112.6(6) . . ?
C16 C15 C20 120.3(10) . . ?
C16 C15 C14 122.8(9) . . ?
C20 C15 C14 116.8(8) . . ?
C15 C16 C17 119.0(11) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 121.1(10) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C19 C18 C17 119.1(12) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C18 C19 C20 121.0(13) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C15 119.4(10) . . ?
C19 C20 H20A 120.3 . . ?
C15 C20 H20A 120.3 . . ?
O5 C21 O4 125.3(7) . . ?
O5 C21 C22 123.4(16) . . ?
O4 C21 C22 110.9(14) . . ?
O5 C21 C22' 113.0(15) . . ?
O4 C21 C22' 121.4(14) . . ?
C22 C21 C22' 16.2(14) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 117.9(16) . . ?
C27 C22 C21 122.1(16) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
C23' C22' C27' 120.0 . . ?
C23' C22' C21 124.6(16) . . ?
C27' C22' C21 115.2(16) . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C25' C24' C23' 120.0 . . ?
C25' C24' H24B 120.0 . . ?
C23' C24' H24B 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C24' C25' H25B 120.0 . . ?
C26' C25' H25B 120.0 . . ?
C25' C26' C27' 120.0 . . ?
C25' C26' H26B 120.0 . . ?
C27' C26' H26B 120.0 . . ?
C26' C27' C22' 120.0 . . ?
C26' C27' H27B 120.0 . . ?
C22' C27' H27B 120.0 . . ?
O7 C28 O6 122.0(9) . . ?
O7 C28 C29 125.5(9) . . ?
O6 C28 C29 112.5(7) . . ?
C34 C29 C30 118.8(7) . . ?
C34 C29 C28 122.5(7) . . ?
C30 C29 C28 118.7(8) . . ?
C31 C30 C29 121.7(9) . . ?
C31 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C32 C31 C30 119.7(8) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 120.8(10) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C32 C33 C34 119.7(10) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C29 C34 C33 119.4(8) . . ?
C29 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
O8 C35 C13 110.9(6) . . ?
O8 C35 H35A 109.5 . . ?
C13 C35 H35A 109.5 . . ?
O8 C35 H35B 109.5 . . ?
C13 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
O1S C1S C3S 114.1(18) . . ?
O1S C1S C2S 134.3(17) . . ?
C3S C1S C2S 111.2(17) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
H1S O2S H1S' 101.2 . . ?
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 N1 2.055(4) . ?
Pd1 N2 2.086(4) . ?
Pd1 Br2 2.3969(7) . ?
Pd1 Br1 2.4109(7) . ?
S1 C7 1.688(6) . ?
S1 C8 1.731(5) . ?
S2 C8 1.750(6) . ?
S2 C9 1.808(7) . ?
O1 C9 1.422(7) . ?
O1 C13 1.469(7) . ?
O2 C14 1.361(8) . ?
O2 C10 1.440(7) . ?
O3 C14 1.220(8) . ?
O4 C21 1.326(16) . ?
O4 C11 1.442(8) . ?
O5 C21 1.198(14) . ?
O6 C28 1.368(10) . ?
O6 C12 1.470(7) . ?
O7 C28 1.207(11) . ?
O8 C35 1.437(9) . ?
O8 H8A 0.8400 . ?
N1 C5 1.363(6) . ?
N1 C1 1.366(6) . ?
N2 C8 1.319(6) . ?
N2 C6 1.395(6) . ?
C1 C2 1.359(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.366(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.371(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.456(7) . ?
C6 C7 1.347(7) . ?
C7 H7 0.9500 . ?
C9 C10 1.510(9) . ?
C9 H9A 1.0000 . ?
C10 C11 1.515(9) . ?
C10 H10A 1.0000 . ?
C11 C12 1.523(9) . ?
C11 H11A 1.0000 . ?
C12 C13 1.502(9) . ?
C12 H12A 1.0000 . ?
C13 C35 1.508(9) . ?
C13 H13A 1.0000 . ?
C14 C15 1.468(11) . ?
C15 C16 1.354(10) . ?
C15 C20 1.404(13) . ?
C16 C17 1.388(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.383(14) . ?
C17 H17A 0.9500 . ?
C18 C19 1.355(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.369(14) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.464(15) . ?
C21 C22' 1.495(15) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C22' C23' 1.3900 . ?
C22' C27' 1.3900 . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9500 . ?
C24' C25' 1.3900 . ?
C24' H24B 0.9500 . ?
C25' C26' 1.3900 . ?
C25' H25B 0.9500 . ?
C26' C27' 1.3900 . ?
C26' H26B 0.9500 . ?
C27' H27B 0.9500 . ?
C28 C29 1.464(11) . ?
C29 C34 1.309(12) . ?
C29 C30 1.380(11) . ?
C30 C31 1.370(12) . ?
C30 H30A 0.9500 . ?
C31 C32 1.297(16) . ?
C31 H31A 0.9500 . ?
C32 C33 1.358(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.423(12) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O1S C1S 1.172(18) . ?
C1S C3S 1.36(3) . ?
C1S C2S 1.50(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S H1S 0.9028 . ?
O2S H1S' 0.8499 . ?
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
N2 Pd1 N1 C5 0.2(7) . . . . ?
Br2 Pd1 N1 C5 27(11) . . . . ?
Br1 Pd1 N1 C5 -179.6(7) . . . . ?
N2 Pd1 N1 C1 -178.1(10) . . . . ?
Br2 Pd1 N1 C1 -152(10) . . . . ?
Br1 Pd1 N1 C1 2.1(9) . . . . ?
N1 Pd1 N2 C8 -178.6(12) . . . . ?
Br2 Pd1 N2 C8 1.9(12) . . . . ?
Br1 Pd1 N2 C8 -177(2) . . . . ?
N1 Pd1 N2 C6 -1.6(7) . . . . ?
Br2 Pd1 N2 C6 179.0(7) . . . . ?
Br1 Pd1 N2 C6 0(3) . . . . ?
C5 N1 C1 C2 -1.8(16) . . . . ?
Pd1 N1 C1 C2 176.5(8) . . . . ?
N1 C1 C2 C3 2.9(16) . . . . ?
C1 C2 C3 C4 -2.3(18) . . . . ?
C2 C3 C4 C5 0.7(19) . . . . ?
C1 N1 C5 C4 0.1(17) . . . . ?
Pd1 N1 C5 C4 -178.3(9) . . . . ?
C1 N1 C5 C6 179.7(9) . . . . ?
Pd1 N1 C5 C6 1.3(12) . . . . ?
C3 C4 C5 N1 0.4(18) . . . . ?
C3 C4 C5 C6 -179.2(10) . . . . ?
C8 N2 C6 C7 -2.3(13) . . . . ?
Pd1 N2 C6 C7 179.8(8) . . . . ?
C8 N2 C6 C5 -179.2(10) . . . . ?
Pd1 N2 C6 C5 2.9(12) . . . . ?
N1 C5 C6 C7 -179.3(10) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
N1 C5 C6 N2 -2.8(15) . . . . ?
C4 C5 C6 N2 176.7(10) . . . . ?
N2 C6 C7 S1 3.3(13) . . . . ?
C5 C6 C7 S1 179.9(10) . . . . ?
C8 S1 C7 C6 -2.6(9) . . . . ?
C6 N2 C8 S1 0.3(12) . . . . ?
Pd1 N2 C8 S1 177.3(7) . . . . ?
C6 N2 C8 S2 -176.8(8) . . . . ?
Pd1 N2 C8 S2 0.2(18) . . . . ?
C7 S1 C8 N2 1.3(10) . . . . ?
C7 S1 C8 S2 178.6(7) . . . . ?
C9 S2 C8 N2 -157.9(10) . . . . ?
C9 S2 C8 S1 25.2(7) . . . . ?
C13 O1 C9 C10 -67.8(7) . . . . ?
C13 O1 C9 S2 171.2(4) . . . . ?
C8 S2 C9 O1 -74.4(6) . . . . ?
C8 S2 C9 C10 166.4(5) . . . . ?
C14 O2 C10 C9 106.9(6) . . . . ?
C14 O2 C10 C11 -136.0(6) . . . . ?
O1 C9 C10 O2 -177.9(5) . . . . ?
S2 C9 C10 O2 -57.0(6) . . . . ?
O1 C9 C10 C11 64.1(6) . . . . ?
S2 C9 C10 C11 -175.0(4) . . . . ?
C21 O4 C11 C10 -123.6(6) . . . . ?
C21 O4 C11 C12 118.0(6) . . . . ?
O2 C10 C11 O4 63.9(6) . . . . ?
C9 C10 C11 O4 -177.8(5) . . . . ?
O2 C10 C11 C12 -177.1(5) . . . . ?
C9 C10 C11 C12 -58.8(7) . . . . ?
C28 O6 C12 C13 -105.3(7) . . . . ?
C28 O6 C12 C11 135.8(6) . . . . ?
O4 C11 C12 O6 -65.6(6) . . . . ?
C10 C11 C12 O6 175.4(5) . . . . ?
O4 C11 C12 C13 176.3(5) . . . . ?
C10 C11 C12 C13 57.3(7) . . . . ?
C9 O1 C13 C12 63.4(7) . . . . ?
C9 O1 C13 C35 -174.4(6) . . . . ?
O6 C12 C13 O1 -171.4(5) . . . . ?
C11 C12 C13 O1 -57.2(7) . . . . ?
O6 C12 C13 C35 71.1(7) . . . . ?
C11 C12 C13 C35 -174.6(6) . . . . ?
C10 O2 C14 O3 5.9(9) . . . . ?
C10 O2 C14 C15 -171.8(6) . . . . ?
O3 C14 C15 C16 162.6(10) . . . . ?
O2 C14 C15 C16 -19.7(13) . . . . ?
O3 C14 C15 C20 -18.7(13) . . . . ?
O2 C14 C15 C20 158.9(8) . . . . ?
C20 C15 C16 C17 0.0(17) . . . . ?
C14 C15 C16 C17 178.6(7) . . . . ?
C15 C16 C17 C18 -2.0(16) . . . . ?
C16 C17 C18 C19 2.9(17) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C18 C19 C20 C15 -0.1(19) . . . . ?
C16 C15 C20 C19 1.1(17) . . . . ?
C14 C15 C20 C19 -177.7(9) . . . . ?
C11 O4 C21 O5 1.1(11) . . . . ?
C11 O4 C21 C22 -172.2(11) . . . . ?
C11 O4 C21 C22' 174.1(11) . . . . ?
O5 C21 C22 C23 -4.8(17) . . . . ?
O4 C21 C22 C23 168.7(8) . . . . ?
C22' C21 C22 C23 -58(6) . . . . ?
O5 C21 C22 C27 176.6(11) . . . . ?
O4 C21 C22 C27 -10.0(18) . . . . ?
C22' C21 C22 C27 123(7) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -178.7(18) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 178.6(19) . . . . ?
O5 C21 C22' C23' -24.1(14) . . . . ?
O4 C21 C22' C23' 162.2(8) . . . . ?
C22 C21 C22' C23' 109(7) . . . . ?
O5 C21 C22' C27' 150.6(11) . . . . ?
O4 C21 C22' C27' -23.1(17) . . . . ?
C22 C21 C22' C27' -76(6) . . . . ?
C27' C22' C23' C24' 0.0 . . . . ?
C21 C22' C23' C24' 174.4(17) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C24' C25' C26' C27' 0.0 . . . . ?
C25' C26' C27' C22' 0.0 . . . . ?
C23' C22' C27' C26' 0.0 . . . . ?
C21 C22' C27' C26' -174.9(15) . . . . ?
C12 O6 C28 O7 12.1(14) . . . . ?
C12 O6 C28 C29 -167.7(6) . . . . ?
O7 C28 C29 C34 -165.6(11) . . . . ?
O6 C28 C29 C34 14.2(12) . . . . ?
O7 C28 C29 C30 11.3(16) . . . . ?
O6 C28 C29 C30 -169.0(8) . . . . ?
C34 C29 C30 C31 1.7(16) . . . . ?
C28 C29 C30 C31 -175.2(10) . . . . ?
C29 C30 C31 C32 -0.9(18) . . . . ?
C30 C31 C32 C33 -0.2(18) . . . . ?
C31 C32 C33 C34 0.5(19) . . . . ?
C30 C29 C34 C33 -1.3(15) . . . . ?
C28 C29 C34 C33 175.5(10) . . . . ?
C32 C33 C34 C29 0.3(18) . . . . ?
O1 C13 C35 O8 63.6(8) . . . . ?
C12 C13 C35 O8 -178.9(6) . . . . ?
