# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_pdbrmalc7rt_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H80 Br N4 O15 Pd S2'
_chemical_formula_weight         1083.49

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   5.207(3)
_cell_length_b                   8.066(5)
_cell_length_c                   30.666(19)
_cell_angle_alpha                84.437(5)
_cell_angle_beta                 89.103(5)
_cell_angle_gamma                86.149(5)
_cell_volume                     1278.8(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             569
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5119
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6546
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         25.38
_reflns_number_total             6238
_reflns_number_gt                5447
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0870P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         6238
_refine_ls_number_parameters     530
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.092946(12) 0.698394(10) 0.113907(9) 0.01762(9) Uani 1 1 d . . .
Br1 Br 0.59248(12) 0.69697(9) 0.11386(3) 0.02604(12) Uani 1 1 d . . .
S1 S 0.4981(3) 0.15819(19) 0.20637(6) 0.0295(4) Uani 1 1 d . . .
S2 S 0.5081(3) 0.22808(19) 0.02136(6) 0.0301(4) Uani 1 1 d . . .
O1 O 0.2365(8) 0.2422(6) 0.01297(16) 0.0390(12) Uani 1 1 d . . .
N1 N 0.0993(4) 0.5482(3) 0.06433(7) 0.0287(13) Uani 1 1 d . . .
H1 H 0.2579 0.4984 0.0617 0.034 Uiso 1 1 calc R . .
H1A H -0.0121 0.4682 0.0703 0.034 Uiso 1 1 calc R . .
N2 N 0.0962(4) 0.5102(3) 0.16399(7) 0.0301(13) Uani 1 1 d R . .
H2 H -0.0112 0.4329 0.1579 0.036 Uiso 1 1 d R . .
H2A H 0.2557 0.4606 0.1672 0.036 Uiso 1 1 d R . .
O2 O 0.2265(4) 0.1666(3) 0.21510(7) 0.0394(12) Uani 1 1 d R . .
O3 O 0.5882(4) 0.3086(3) 0.18177(7) 0.0417(13) Uani 1 1 d R . .
O4 O 0.5963(4) 0.3580(3) 0.04588(7) 0.0411(12) Uani 1 1 d R . .
C1 C 0.0116(4) 0.5834(3) 0.20512(7) 0.0354(18) Uani 1 1 d R . .
H1B H 0.0602 0.5074 0.2306 0.042 Uiso 1 1 d R . .
H1C H -0.1738 0.6059 0.2055 0.042 Uiso 1 1 d R . .
O5 O 0.5955(9) 0.0615(6) 0.03968(16) 0.0427(13) Uani 1 1 d . . .
C2 C 0.1448(14) 0.7412(8) 0.2052(2) 0.0389(19) Uani 1 1 d . . .
H2B H 0.0859 0.8001 0.2300 0.047 Uiso 1 1 calc R . .
H2C H 0.3291 0.7161 0.2078 0.047 Uiso 1 1 calc R . .
N3 N 0.0908(5) 0.8839(3) 0.06437(9) 0.0258(13) Uani 1 1 d . . .
H3 H -0.0648 0.9399 0.0628 0.031 Uiso 1 1 calc R . .
H3A H 0.2091 0.9562 0.0692 0.031 Uiso 1 1 calc R . .
O6 O 0.5950(5) 0.0044(3) 0.18838(9) 0.0419(12) Uani 1 1 d R . .
N4 N 0.0877(5) 0.8464(3) 0.16399(9) 0.0279(13) Uani 1 1 d R . .
H4 H 0.2050 0.9233 0.1590 0.033 Uiso 1 1 d R . .
H4A H -0.0687 0.9001 0.1659 0.033 Uiso 1 1 d R . .
C3 C 0.0263(5) 0.6504(3) 0.02243(9) 0.0392(19) Uani 1 1 d R . .
H3B H 0.0837 0.5922 -0.0026 0.047 Uiso 1 1 d R . .
H3C H -0.1591 0.6715 0.0210 0.047 Uiso 1 1 d R . .
O7 O 0.4885(11) 0.5359(7) -0.0439(2) 0.0700(18) Uani 1 1 d . . .
O8 O 0.7023(14) -0.1341(7) 0.2898(2) 0.081(2) Uani 1 1 d . . .
O9 O 0.4686(12) 0.4145(7) 0.2737(2) 0.082(2) Uani 1 1 d . . .
O10 O 0.8406(13) 0.4535(7) -0.0792(2) 0.079(2) Uani 1 1 d . . .
O11 O 0.7154(14) -0.0008(8) -0.0613(2) 0.086(2) Uani 1 1 d . . .
O12 O 0.8156(14) 0.3061(7) 0.3087(2) 0.079(2) Uani 1 1 d . . .
C4 C 0.1502(13) 0.8096(9) 0.0225(2) 0.0400(19) Uani 1 1 d . . .
H4B H 0.0881 0.8864 -0.0019 0.048 Uiso 1 1 calc R . .
H4C H 0.3351 0.7903 0.0192 0.048 Uiso 1 1 calc R . .
C5 C 0.6056(15) 0.1285(10) -0.0598(3) 0.047(2) Uani 1 1 d . . .
O13 O 0.3828(11) 0.0381(8) 0.3111(2) 0.0709(18) Uani 1 1 d . . .
C6 C 0.5846(15) -0.0010(10) 0.2886(2) 0.0423(19) Uani 1 1 d . . .
O14 O -0.0558(11) 0.2025(6) 0.11399(19) 0.0622(16) Uani 1 1 d . . .
C7 C 0.6814(12) 0.2538(8) -0.0302(2) 0.0351(16) Uani 1 1 d . . .
H7 H 0.8650 0.2308 -0.0239 0.042 Uiso 1 1 calc R . .
C8 C 0.6263(14) 0.3085(10) 0.2792(2) 0.0432(19) Uani 1 1 d . . .
O15 O 0.4065(12) 0.1870(8) -0.0840(2) 0.0714(18) Uani 1 1 d . . .
C9 C 0.6451(15) 0.4334(9) -0.0513(2) 0.0417(19) Uani 1 1 d . . .
C10 C 0.6608(12) 0.1467(7) 0.2582(2) 0.0325(16) Uani 1 1 d . . .
H10 H 0.8451 0.1281 0.2520 0.039 Uiso 1 1 calc R . .
C11 C 0.2866(19) -0.0981(13) 0.3410(3) 0.082(3) Uani 1 1 d . . .
H11 H 0.3252 -0.2037 0.3288 0.099 Uiso 1 1 calc R . .
H11A H 0.1012 -0.0816 0.3440 0.099 Uiso 1 1 calc R . .
C12 C 0.853(3) 0.6224(13) -0.1007(4) 0.115(4) Uani 1 1 d . . .
H12 H 0.7013 0.6900 -0.0928 0.138 Uiso 1 1 calc R . .
H12A H 1.0029 0.6719 -0.0905 0.138 Uiso 1 1 calc R . .
C13 C 0.835(3) 0.4600(12) 0.3287(4) 0.119(4) Uani 1 1 d . . .
H13 H 0.9868 0.5133 0.3173 0.142 Uiso 1 1 calc R . .
H13A H 0.6859 0.5349 0.3207 0.142 Uiso 1 1 calc R . .
C14 C 0.406(2) -0.1040(14) 0.3846(3) 0.088(3) Uani 1 1 d . . .
H14 H 0.3917 0.0066 0.3946 0.105 Uiso 1 1 calc R . .
H14A H 0.5880 -0.1380 0.3822 0.105 Uiso 1 1 calc R . .
C15 C 0.282(3) -0.2223(17) 0.4170(4) 0.110(4) Uani 1 1 d . . .
H15 H 0.2875 -0.3315 0.4061 0.132 Uiso 1 1 calc R . .
H15A H 0.1025 -0.1847 0.4206 0.132 Uiso 1 1 calc R . .
C16 C 0.417(3) -0.236(2) 0.4618(4) 0.123(5) Uani 1 1 d . . .
H16 H 0.5969 -0.2722 0.4581 0.148 Uiso 1 1 calc R . .
H16A H 0.4088 -0.1274 0.4729 0.148 Uiso 1 1 calc R . .
C17 C 0.858(4) 0.310(2) 0.4030(4) 0.148(6) Uani 1 1 d . . .
H17 H 1.0108 0.2430 0.3953 0.177 Uiso 1 1 calc R . .
H17A H 0.7152 0.2464 0.3963 0.177 Uiso 1 1 calc R . .
C18 C 0.848(6) 0.438(2) 0.3696(5) 0.232(14) Uani 1 1 d . . .
H18 H 0.7027 0.5087 0.3786 0.279 Uiso 1 1 calc R . .
H18A H 0.9980 0.4969 0.3754 0.279 Uiso 1 1 calc R . .
C19 C 0.293(3) -0.3584(18) 0.4945(4) 0.134(5) Uani 1 1 d . . .
H19 H 0.3143 -0.4690 0.4845 0.160 Uiso 1 1 calc R . .
H19A H 0.1101 -0.3278 0.4962 0.160 Uiso 1 1 calc R . .
C20 C 0.865(5) 0.6228(19) -0.1421(5) 0.237(14) Uani 1 1 d . . .
H20 H 1.0053 0.6949 -0.1490 0.284 Uiso 1 1 calc R . .
H20A H 0.7115 0.6920 -0.1507 0.284 Uiso 1 1 calc R . .
C21 C 0.890(4) 0.519(2) -0.1772(5) 0.148(6) Uani 1 1 d . . .
H21 H 1.0505 0.4534 -0.1707 0.178 Uiso 1 1 calc R . .
H21A H 0.7566 0.4413 -0.1705 0.178 Uiso 1 1 calc R . .
C22 C 0.409(5) -0.362(3) 0.5400(5) 0.204(10) Uani 1 1 d . . .
H22 H 0.3645 -0.2575 0.5521 0.245 Uiso 1 1 calc R . .
H22A H 0.5956 -0.3761 0.5378 0.245 Uiso 1 1 calc R . .
C23 C 0.304(6) -0.516(4) 0.5726(7) 0.274(15) Uani 1 1 d . . .
H23 H 0.1219 -0.5204 0.5686 0.412 Uiso 1 1 calc R . .
H23A H 0.3366 -0.4981 0.6024 0.412 Uiso 1 1 calc R . .
H23B H 0.3904 -0.6192 0.5658 0.412 Uiso 1 1 calc R . .
C24 C 0.3111(19) 0.0721(14) -0.1134(3) 0.085(3) Uani 1 1 d . . .
H24 H 0.3471 -0.0423 -0.1011 0.101 Uiso 1 1 calc R . .
H24A H 0.1262 0.0918 -0.1165 0.101 Uiso 1 1 calc R . .
C25 C 0.435(2) 0.0974(14) -0.1557(3) 0.082(3) Uani 1 1 d . . .
H25 H 0.6155 0.0613 -0.1526 0.099 Uiso 1 1 calc R . .
H25A H 0.4240 0.2160 -0.1650 0.099 Uiso 1 1 calc R . .
C26 C 0.321(3) 0.006(2) -0.1915(4) 0.136(5) Uani 1 1 d . . .
H26 H 0.3204 -0.1117 -0.1811 0.163 Uiso 1 1 calc R . .
H26A H 0.1437 0.0477 -0.1959 0.163 Uiso 1 1 calc R . .
C27 C 0.456(3) 0.021(2) -0.2342(4) 0.144(6) Uani 1 1 d . . .
H27 H 0.6356 -0.0156 -0.2297 0.173 Uiso 1 1 calc R . .
H27A H 0.4482 0.1374 -0.2454 0.173 Uiso 1 1 calc R . .
C28 C 0.353(5) -0.076(3) -0.2681(5) 0.179(8) Uani 1 1 d . . .
H28 H 0.1696 -0.0469 -0.2711 0.215 Uiso 1 1 calc R . .
H28A H 0.3735 -0.1943 -0.2580 0.215 Uiso 1 1 calc R . .
C29 C 0.856(4) 0.165(2) 0.4810(5) 0.150(7) Uani 1 1 d . . .
H29 H 1.0002 0.0887 0.4747 0.180 Uiso 1 1 calc R . .
H29A H 0.7027 0.1091 0.4755 0.180 Uiso 1 1 calc R . .
C30 C 0.479(5) -0.049(3) -0.3121(5) 0.210(10) Uani 1 1 d . . .
H30 H 0.6616 -0.0791 -0.3098 0.252 Uiso 1 1 calc R . .
H30A H 0.4556 0.0680 -0.3231 0.252 Uiso 1 1 calc R . .
C31 C 0.351(8) -0.161(4) -0.3448(6) 0.32(2) Uani 1 1 d . . .
H31 H 0.4687 -0.1802 -0.3685 0.480 Uiso 1 1 calc R . .
H31A H 0.1950 -0.1042 -0.3563 0.480 Uiso 1 1 calc R . .
H31B H 0.3130 -0.2659 -0.3294 0.480 Uiso 1 1 calc R . .
C32 C 0.862(8) 0.288(3) 0.4494(6) 0.34(2) Uani 1 1 d . . .
H32 H 1.0153 0.3420 0.4562 0.414 Uiso 1 1 calc R . .
H32A H 0.7196 0.3636 0.4573 0.414 Uiso 1 1 calc R . .
C33 C 0.932(9) 0.357(4) -0.3287(9) 0.32(2) Uani 1 1 d . . .
H33 H 0.9191 0.2475 -0.3139 0.482 Uiso 1 1 calc R . .
H33A H 1.0759 0.3564 -0.3486 0.482 Uiso 1 1 calc R . .
H33B H 0.7767 0.3900 -0.3447 0.482 Uiso 1 1 calc R . .
C34 C 0.894(5) 0.428(2) -0.2512(7) 0.173(8) Uani 1 1 d . . .
H34 H 0.7235 0.3874 -0.2512 0.207 Uiso 1 1 calc R . .
H34A H 1.0097 0.3346 -0.2403 0.207 Uiso 1 1 calc R . .
C35 C 0.890(7) 0.539(3) -0.2206(7) 0.31(2) Uani 1 1 d . . .
H35 H 1.0363 0.6050 -0.2282 0.373 Uiso 1 1 calc R . .
H35A H 0.7390 0.6134 -0.2278 0.373 Uiso 1 1 calc R . .
C36 C 0.846(8) -0.013(9) 0.5550(10) 0.55(4) Uani 1 1 d . . .
H36 H 0.9809 -0.0263 0.5763 0.828 Uiso 1 1 calc R . .
H36A H 0.8684 -0.0997 0.5357 0.828 Uiso 1 1 calc R . .
H36B H 0.6824 -0.0188 0.5696 0.828 Uiso 1 1 calc R . .
C37 C 0.859(9) 0.169(4) 0.5265(8) 0.33(2) Uani 1 1 d . . .
H37 H 0.7141 0.2413 0.5349 0.396 Uiso 1 1 calc R . .
H37A H 1.0148 0.2186 0.5342 0.396 Uiso 1 1 calc R . .
C38 C 0.967(10) 0.470(5) -0.2980(8) 0.43(3) Uani 1 1 d . . .
H38 H 0.8711 0.5735 -0.3080 0.516 Uiso 1 1 calc R . .
H38A H 1.1473 0.4923 -0.2988 0.516 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N3 2.026(3) . ?
Pd1 N1 2.032(2) . ?
Pd1 N4 2.033(3) . ?
Pd1 N2 2.051(2) . ?
Pd1 Br1 2.6001(18) . ?
Pd1 Br1 2.6065(18) 1_455 ?
Br1 Pd1 2.6065(18) 1_655 ?
S1 O2 1.434(3) . ?
S1 O6 1.462(3) . ?
S1 O3 1.466(3) . ?
S1 C10 1.803(7) . ?
S2 O1 1.437(4) . ?
S2 O4 1.450(3) . ?
S2 O5 1.452(5) . ?
S2 C7 1.808(7) . ?
N1 C3 1.497(3) . ?
N2 C1 1.4918 . ?
C1 C2 1.490(7) . ?
C2 N4 1.475(7) . ?
N3 C4 1.488(7) . ?
C3 C4 1.476(8) . ?
O7 C9 1.158(9) . ?
O8 C6 1.198(9) . ?
O9 C8 1.147(9) . ?
O10 C9 1.328(9) . ?
O10 C12 1.460(11) . ?
O11 C5 1.160(9) . ?
O12 C8 1.346(10) . ?
O12 C13 1.448(11) . ?
C5 O15 1.318(9) . ?
C5 C7 1.499(10) . ?
O13 C6 1.287(9) . ?
O13 C11 1.471(11) . ?
C6 C10 1.511(10) . ?
C7 C9 1.529(9) . ?
C8 C10 1.509(10) . ?
O15 C24 1.469(11) . ?
C11 C14 1.479(15) . ?
C12 C20 1.271(19) . ?
C13 C18 1.251(18) . ?
C14 C15 1.483(15) . ?
C15 C16 1.545(18) . ?
C16 C19 1.505(19) . ?
C17 C18 1.38(2) . ?
C17 C32 1.42(2) . ?
C19 C22 1.53(2) . ?
C20 C21 1.43(2) . ?
C21 C35 1.33(2) . ?
C22 C23 1.63(3) . ?
C24 C25 1.440(14) . ?
C25 C26 1.529(15) . ?
C26 C27 1.474(18) . ?
C27 C28 1.49(2) . ?
C28 C30 1.49(2) . ?
C29 C32 1.32(3) . ?
C29 C37 1.40(3) . ?
C30 C31 1.59(3) . ?
C33 C38 1.39(5) . ?
C34 C35 1.35(3) . ?
C34 C38 1.49(3) . ?
C36 C37 1.64(6) . ?

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
N3 Pd1 N1 83.61(11) . . ?
N3 Pd1 N4 97.00(12) . . ?
N1 Pd1 N4 179.37(10) . . ?
N3 Pd1 N2 179.83(12) . . ?
N1 Pd1 N2 96.29(10) . . ?
N4 Pd1 N2 83.09(11) . . ?
N3 Pd1 Br1 88.30(8) . . ?
N1 Pd1 Br1 91.84(6) . . ?
N4 Pd1 Br1 88.03(8) . . ?
N2 Pd1 Br1 91.56(6) . . ?
N3 Pd1 Br1 91.99(8) . 1_455 ?
N1 Pd1 Br1 87.77(6) . 1_455 ?
N4 Pd1 Br1 92.35(8) . 1_455 ?
N2 Pd1 Br1 88.15(6) . 1_455 ?
Br1 Pd1 Br1 179.49(3) . 1_455 ?
Pd1 Br1 Pd1 179.49(4) . 1_655 ?
O2 S1 O6 113.82(17) . . ?
O2 S1 O3 113.90(16) . . ?
O6 S1 O3 112.90(18) . . ?
O2 S1 C10 107.8(2) . . ?
O6 S1 C10 102.9(2) . . ?
O3 S1 C10 104.3(2) . . ?
O1 S2 O4 114.3(2) . . ?
O1 S2 O5 112.1(3) . . ?
O4 S2 O5 112.9(2) . . ?
O1 S2 C7 109.1(3) . . ?
O4 S2 C7 104.0(2) . . ?
O5 S2 C7 103.6(3) . . ?
C3 N1 Pd1 109.45(15) . . ?
C1 N2 Pd1 108.50(7) . . ?
C2 C1 N2 105.9(3) . . ?
N4 C2 C1 109.0(4) . . ?
C4 N3 Pd1 108.9(3) . . ?
C2 N4 Pd1 108.9(3) . . ?
C4 C3 N1 106.8(3) . . ?
C9 O10 C12 114.7(7) . . ?
C8 O12 C13 115.3(7) . . ?
C3 C4 N3 109.9(5) . . ?
O11 C5 O15 125.7(7) . . ?
O11 C5 C7 123.1(7) . . ?
O15 C5 C7 111.2(6) . . ?
C6 O13 C11 115.5(7) . . ?
O8 C6 O13 127.2(7) . . ?
O8 C6 C10 122.0(7) . . ?
O13 C6 C10 110.8(6) . . ?
C5 C7 C9 112.7(6) . . ?
C5 C7 S2 110.2(5) . . ?
C9 C7 S2 111.2(4) . . ?
O9 C8 O12 123.8(8) . . ?
O9 C8 C10 129.3(7) . . ?
O12 C8 C10 106.8(6) . . ?
C5 O15 C24 115.8(7) . . ?
O7 C9 O10 125.5(7) . . ?
O7 C9 C7 128.5(7) . . ?
O10 C9 C7 105.9(6) . . ?
C8 C10 C6 112.3(6) . . ?
C8 C10 S1 112.1(5) . . ?
C6 C10 S1 111.5(5) . . ?
O13 C11 C14 110.8(8) . . ?
C20 C12 O10 111.6(11) . . ?
C18 C13 O12 112.8(11) . . ?
C11 C14 C15 111.4(10) . . ?
C14 C15 C16 111.4(11) . . ?
C19 C16 C15 111.4(12) . . ?
C18 C17 C32 139.4(17) . . ?
C13 C18 C17 140.3(14) . . ?
C16 C19 C22 112.0(14) . . ?
C12 C20 C21 144.0(14) . . ?
C35 C21 C20 136.9(17) . . ?
C19 C22 C23 110.7(18) . . ?
C25 C24 O15 109.7(8) . . ?
C24 C25 C26 114.9(10) . . ?
C27 C26 C25 115.8(12) . . ?
C26 C27 C28 115.3(15) . . ?
C27 C28 C30 114.3(18) . . ?
C32 C29 C37 130(2) . . ?
C28 C30 C31 109(2) . . ?
C29 C32 C17 139(2) . . ?
C35 C34 C38 124(2) . . ?
C21 C35 C34 131.9(19) . . ?
C29 C37 C36 115(3) . . ?
C33 C38 C34 120(4) . . ?

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
N3 Pd1 Br1 Pd1 56(4) . . . 1_655 ?
N1 Pd1 Br1 Pd1 139(4) . . . 1_655 ?
N4 Pd1 Br1 Pd1 -41(4) . . . 1_655 ?
N2 Pd1 Br1 Pd1 -124(4) . . . 1_655 ?
Br1 Pd1 Br1 Pd1 180.0(7) 1_455 . . 1_655 ?
N3 Pd1 N1 C3 -15.48(10) . . . . ?
N4 Pd1 N1 C3 178(100) . . . . ?
N2 Pd1 N1 C3 164.67(11) . . . . ?
Br1 Pd1 N1 C3 -103.56(14) . . . . ?
Br1 Pd1 N1 C3 76.78(14) 1_455 . . . ?
N3 Pd1 N2 C1 141(44) . . . . ?
N1 Pd1 N2 C1 -162.72(5) . . . . ?
N4 Pd1 N2 C1 17.42(8) . . . . ?
Br1 Pd1 N2 C1 105.25(3) . . . . ?
Br1 Pd1 N2 C1 -75.18(3) 1_455 . . . ?
Pd1 N2 C1 C2 -42.8(3) . . . . ?
N2 C1 C2 N4 54.6(4) . . . . ?
N1 Pd1 N3 C4 -11.8(3) . . . . ?
N4 Pd1 N3 C4 168.0(3) . . . . ?
N2 Pd1 N3 C4 44(44) . . . . ?
Br1 Pd1 N3 C4 80.2(3) . . . . ?
Br1 Pd1 N3 C4 -99.4(3) 1_455 . . . ?
C1 C2 N4 Pd1 -39.8(5) . . . . ?
N3 Pd1 N4 C2 -167.9(3) . . . . ?
N1 Pd1 N4 C2 -1(10) . . . . ?
N2 Pd1 N4 C2 12.0(3) . . . . ?
Br1 Pd1 N4 C2 -79.8(3) . . . . ?
Br1 Pd1 N4 C2 99.8(3) 1_455 . . . ?
Pd1 N1 C3 C4 39.7(4) . . . . ?
N1 C3 C4 N3 -51.0(5) . . . . ?
Pd1 N3 C4 C3 37.9(5) . . . . ?
C11 O13 C6 O8 -1.0(12) . . . . ?
C11 O13 C6 C10 178.3(7) . . . . ?
O11 C5 C7 C9 142.8(8) . . . . ?
O15 C5 C7 C9 -35.4(9) . . . . ?
O11 C5 C7 S2 -92.3(9) . . . . ?
O15 C5 C7 S2 89.4(7) . . . . ?
O1 S2 C7 C5 -56.6(5) . . . . ?
O4 S2 C7 C5 -178.9(4) . . . . ?
O5 S2 C7 C5 62.9(5) . . . . ?
O1 S2 C7 C9 69.1(5) . . . . ?
O4 S2 C7 C9 -53.2(5) . . . . ?
O5 S2 C7 C9 -171.4(5) . . . . ?
C13 O12 C8 O9 -9.7(13) . . . . ?
C13 O12 C8 C10 172.8(8) . . . . ?
O11 C5 O15 C24 3.5(13) . . . . ?
C7 C5 O15 C24 -178.3(7) . . . . ?
C12 O10 C9 O7 1.5(13) . . . . ?
C12 O10 C9 C7 -175.6(8) . . . . ?
C5 C7 C9 O7 106.5(9) . . . . ?
S2 C7 C9 O7 -17.8(10) . . . . ?
C5 C7 C9 O10 -76.6(7) . . . . ?
S2 C7 C9 O10 159.1(5) . . . . ?
O9 C8 C10 C6 -104.2(10) . . . . ?
O12 C8 C10 C6 73.1(8) . . . . ?
O9 C8 C10 S1 22.4(11) . . . . ?
O12 C8 C10 S1 -160.3(5) . . . . ?
O8 C6 C10 C8 -141.6(8) . . . . ?
O13 C6 C10 C8 39.0(8) . . . . ?
O8 C6 C10 S1 91.5(8) . . . . ?
O13 C6 C10 S1 -87.9(7) . . . . ?
O2 S1 C10 C8 -69.7(5) . . . . ?
O6 S1 C10 C8 169.7(4) . . . . ?
O3 S1 C10 C8 51.7(5) . . . . ?
O2 S1 C10 C6 57.3(5) . . . . ?
O6 S1 C10 C6 -63.3(5) . . . . ?
O3 S1 C10 C6 178.6(4) . . . . ?
C6 O13 C11 C14 90.0(10) . . . . ?
C9 O10 C12 C20 -126.9(17) . . . . ?
C8 O12 C13 C18 130.7(18) . . . . ?
O13 C11 C14 C15 170.9(9) . . . . ?
C11 C14 C15 C16 176.7(11) . . . . ?
C14 C15 C16 C19 -179.1(12) . . . . ?
O12 C13 C18 C17 3(5) . . . . ?
C32 C17 C18 C13 -176(4) . . . . ?
C15 C16 C19 C22 -175.1(15) . . . . ?
O10 C12 C20 C21 -6(5) . . . . ?
C12 C20 C21 C35 177(4) . . . . ?
C16 C19 C22 C23 -171.1(18) . . . . ?
C5 O15 C24 C25 -92.1(10) . . . . ?
O15 C24 C25 C26 -170.6(10) . . . . ?
C24 C25 C26 C27 -176.0(13) . . . . ?
C25 C26 C27 C28 176.8(14) . . . . ?
C26 C27 C28 C30 175.4(18) . . . . ?
C27 C28 C30 C31 180(2) . . . . ?
C37 C29 C32 C17 -179(4) . . . . ?
C18 C17 C32 C29 175(4) . . . . ?
C20 C21 C35 C34 -174(3) . . . . ?
C38 C34 C35 C21 -162(4) . . . . ?
C32 C29 C37 C36 179(3) . . . . ?
C35 C34 C38 C33 -171(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.831
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.831
_refine_diff_density_max         1.989
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 989698'
