data_20sbm2_0m
_audit_creation_date               2023-06-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2019/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C28 H25 Br N3 O2 P Pd S'
_chemical_formula_sum              'C28 H25 Br N3 O2 P Pd S'
_chemical_formula_weight           684.85
_chemical_melting_point            ?
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'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 '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'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     27.3598(10)
_cell_length_b                     11.1946(3)
_cell_length_c                     18.4302(6)
_cell_angle_alpha                  90
_cell_angle_beta                   102.0770(10)
_cell_angle_gamma                  90
_cell_volume                       5519.9(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      8025
_cell_measurement_temperature      298
_cell_measurement_theta_max        28.24
_cell_measurement_theta_min        2.35
_shelx_estimated_absorpt_T_max     0.795
_shelx_estimated_absorpt_T_min     0.592
_exptl_absorpt_coefficient_mu      2.285
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.5414
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.7260.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'orangish orange'
_exptl_crystal_colour_modifier     orangish
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.648
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2736
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.256
_exptl_crystal_size_mid            0.162
_exptl_crystal_size_min            0.105
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0427
_diffrn_reflns_av_unetI/netI       0.0270
_diffrn_reflns_Laue_measured_fraction_full  0.991
_diffrn_reflns_Laue_measured_fraction_max  0.993
_diffrn_reflns_limit_h_max         36
_diffrn_reflns_limit_h_min         -36
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              39246
_diffrn_reflns_point_group_measured_fraction_full  0.991
_diffrn_reflns_point_group_measured_fraction_max  0.993
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.311
_diffrn_reflns_theta_min           1.972
_diffrn_ambient_temperature        298
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.991
_diffrn_measured_fraction_theta_max  0.993
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker SMART APEX2 area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_type                'Incoatec I\ms'
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6120
_reflns_number_total               6828
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.824
_refine_diff_density_min           -1.587
_refine_diff_density_rms           0.064
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       336
_refine_ls_number_reflns           6828
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0339
_refine_ls_R_factor_gt             0.0291
_refine_ls_restrained_S_all        1.030
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0326P)²+9.3943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0736
_refine_ls_wR_factor_ref           0.0767
_refine_special_details            ?
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C22(H22), C24(H24), C18(H18), C7(H7), C5(H5), C15(H15),
 C19(H19), C11(H11), C20(H20), C13(H13), C21(H21), C12(H12), C27(H27), C28(H28),
  C26(H26), C25(H25), C14(H14)
1.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pd1 Pd 0.69940(2) 0.54707(2) 0.50030(2) 0.03029(6) Uani 1 1 d . . . . .
 Br1 Br 0.57466(2) 1.00098(3) 0.22637(2) 0.06554(10) Uani 1 1 d . . . . .
 P1 P 0.66484(2) 0.42125(5) 0.57313(3) 0.02995(11) Uani 1 1 d . . . . .
 S1 S 0.77612(2) 0.47478(5) 0.54334(4) 0.04052(13) Uani 1 1 d . . . . .
 O1 O 0.63103(6) 0.61466(15) 0.45582(9) 0.0406(4) Uani 1 1 d . . . . .
 O2 O 0.53643(6) 0.69645(17) 0.42109(10) 0.0484(4) Uani 1 1 d . . . . .
 N1 N 0.73315(7) 0.64637(16) 0.43306(10) 0.0325(4) Uani 1 1 d . . . . .
 N3 N 0.85513(8) 0.5366(2) 0.49218(13) 0.0452(5) Uani 1 1 d . . . . .
 H3 H 0.868785 0.484081 0.524113 0.054 Uiso 1 1 calc R U . . .
 N2 N 0.78436(7) 0.63559(18) 0.43544(11) 0.0376(4) Uani 1 1 d . . . . .
 C16 C 0.62298(8) 0.31878(19) 0.51329(13) 0.0361(4) Uani 1 1 d . . . . .
 C10 C 0.62213(8) 0.69850(19) 0.40556(11) 0.0329(4) Uani 1 1 d . . . . .
 C2 C 0.80575(8) 0.5585(2) 0.48430(13) 0.0356(4) Uani 1 1 d . . . . .
 C4 C 0.65795(8) 0.7519(2) 0.36963(12) 0.0339(4) Uani 1 1 d . . . . .
 C17 C 0.62787(9) 0.49099(19) 0.63306(12) 0.0331(4) Uani 1 1 d . . . . .
 C3 C 0.71041(9) 0.7223(2) 0.38514(12) 0.0359(5) Uani 1 1 d . . . . .
 H3A H 0.730008 0.762586 0.357474 0.043 Uiso 1 1 calc R U . . .
 C23 C 0.70992(8) 0.3298(2) 0.63580(12) 0.0342(4) Uani 1 1 d . . . . .
 C22 C 0.59991(10) 0.5922(2) 0.60842(14) 0.0455(6) Uani 1 1 d . . . . .
 H22 H 0.599800 0.622521 0.561411 0.055 Uiso 1 1 calc R U . . .
 C6 C 0.59425(10) 0.8789(2) 0.29866(13) 0.0426(5) Uani 1 1 d . . . . .
 C24 C 0.71380(11) 0.2079(2) 0.62693(14) 0.0484(6) Uani 1 1 d . . . . .
 H24 H 0.691082 0.168121 0.590303 0.058 Uiso 1 1 calc R U . . .
 C18 C 0.62682(11) 0.4468(3) 0.70349(15) 0.0517(7) Uani 1 1 d . . . . .
 H18 H 0.644763 0.378249 0.720673 0.062 Uiso 1 1 calc R U . . .
 C7 C 0.55803(9) 0.8290(2) 0.33304(13) 0.0432(5) Uani 1 1 d . . . . .
 H7 H 0.525057 0.855084 0.320970 0.052 Uiso 1 1 calc R U . . .
 C8 C 0.57210(9) 0.7406(2) 0.38493(12) 0.0375(5) Uani 1 1 d . . . . .
 C5 C 0.64260(9) 0.8419(2) 0.31611(12) 0.0395(5) Uani 1 1 d . . . . .
 H5 H 0.665939 0.876517 0.292424 0.047 Uiso 1 1 calc R U . . .
 C15 C 0.58058(10) 0.2721(3) 0.53299(18) 0.0533(6) Uani 1 1 d . . . . .
 H15 H 0.573408 0.290278 0.578882 0.064 Uiso 1 1 calc R U . . .
 C19 C 0.59923(12) 0.5044(3) 0.74795(16) 0.0598(8) Uani 1 1 d . . . . .
 H19 H 0.599055 0.474779 0.795039 0.072 Uiso 1 1 calc R U . . .
 C11 C 0.63355(11) 0.2889(2) 0.44499(14) 0.0488(6) Uani 1 1 d . . . . .
 H11 H 0.661942 0.319711 0.431487 0.059 Uiso 1 1 calc R U . . .
 C20 C 0.57212(11) 0.6049(3) 0.72308(16) 0.0536(7) Uani 1 1 d . . . . .
 H20 H 0.553801 0.643440 0.753307 0.064 Uiso 1 1 calc R U . . .
 C13 C 0.55949(13) 0.1698(3) 0.4164(2) 0.0709(10) Uani 1 1 d . . . . .
 H13 H 0.537870 0.120965 0.383539 0.085 Uiso 1 1 calc R U . . .
 C21 C 0.57215(12) 0.6482(3) 0.65351(17) 0.0550(7) Uani 1 1 d . . . . .
 H21 H 0.553418 0.715656 0.636406 0.066 Uiso 1 1 calc R U . . .
 C12 C 0.60205(14) 0.2136(3) 0.39693(16) 0.0633(8) Uani 1 1 d . . . . .
 H12 H 0.609606 0.192653 0.351694 0.076 Uiso 1 1 calc R U . . .
 C27 C 0.78090(11) 0.3233(3) 0.73777(15) 0.0559(7) Uani 1 1 d . . . . .
 H27 H 0.803133 0.362138 0.775470 0.067 Uiso 1 1 calc R U . . .
 C1 C 0.88592(10) 0.5976(3) 0.44931(16) 0.0534(7) Uani 1 1 d . . . . .
 H1A H 0.874091 0.580156 0.397616 0.080 Uiso 1 1 calc R U . . .
 H1B H 0.919889 0.571036 0.464610 0.080 Uiso 1 1 calc R U . . .
 H1C H 0.884299 0.682124 0.457174 0.080 Uiso 1 1 calc R U . . .
 C28 C 0.74385(10) 0.3870(2) 0.69185(14) 0.0444(5) Uani 1 1 d . . . . .
 H28 H 0.741453 0.469050 0.698317 0.053 Uiso 1 1 calc R U . . .
 C9 C 0.52220(12) 0.5761(3) 0.4036(2) 0.0671(9) Uani 1 1 d . . . . .
 H9A H 0.506360 0.570328 0.352098 0.101 Uiso 1 1 calc R U . . .
 H9B H 0.499289 0.550559 0.433482 0.101 Uiso 1 1 calc R U . . .
 H9C H 0.551329 0.526036 0.413500 0.101 Uiso 1 1 calc R U . . .
 C26 C 0.78507(12) 0.2021(3) 0.72793(17) 0.0623(8) Uani 1 1 d . . . . .
 H26 H 0.810384 0.159199 0.758492 0.075 Uiso 1 1 calc R U . . .
 C25 C 0.75185(14) 0.1450(3) 0.67305(17) 0.0652(9) Uani 1 1 d . . . . .
 H25 H 0.754772 0.063163 0.666548 0.078 Uiso 1 1 calc R U . . .
 C14 C 0.54884(11) 0.1978(3) 0.4838(2) 0.0720(10) Uani 1 1 d . . . . .
 H14 H 0.520258 0.167012 0.496703 0.086 Uiso 1 1 calc R U . . .


_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 P1 2.2827(5) . ?
 Pd1 S1 2.2348(6) . ?
 Pd1 O1 2.0252(16) . ?
 Pd1 N1 2.0257(17) . ?
 Br1 C6 1.906(2) . ?
 P1 C16 1.821(2) . ?
 P1 C17 1.822(2) . ?
 P1 C23 1.819(2) . ?
 S1 C2 1.757(2) . ?
 O1 C10 1.305(3) . ?
 O2 C8 1.383(3) . ?
 O2 C9 1.421(4) . ?
 N1 N2 1.398(3) . ?
 N1 C3 1.289(3) . ?
 N3 H3 0.8600 . ?
 N3 C2 1.351(3) . ?
 N3 C1 1.442(3) . ?
 N2 C2 1.295(3) . ?
 C16 C15 1.388(4) . ?
 C16 C11 1.390(3) . ?
 C10 C4 1.424(3) . ?
 C10 C8 1.422(3) . ?
 C4 C3 1.442(3) . ?
 C4 C5 1.412(3) . ?
 C17 C22 1.389(3) . ?
 C17 C18 1.395(3) . ?
 C3 H3A 0.9300 . ?
 C23 C24 1.381(3) . ?
 C23 C28 1.392(3) . ?
 C22 H22 0.9300 . ?
 C22 C21 1.388(4) . ?
 C6 C7 1.400(4) . ?
 C6 C5 1.359(3) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.390(4) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.384(4) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.374(3) . ?
 C5 H5 0.9300 . ?
 C15 H15 0.9300 . ?
 C15 C14 1.392(4) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.372(4) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.385(4) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.371(4) . ?
 C13 H13 0.9300 . ?
 C13 C12 1.378(5) . ?
 C13 C14 1.370(5) . ?
 C21 H21 0.9300 . ?
 C12 H12 0.9300 . ?
 C27 H27 0.9300 . ?
 C27 C28 1.376(4) . ?
 C27 C26 1.376(5) . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 0.9600 . ?
 C28 H28 0.9300 . ?
 C9 H9A 0.9600 . ?
 C9 H9B 0.9600 . ?
 C9 H9C 0.9600 . ?
 C26 H26 0.9300 . ?
 C26 C25 1.369(5) . ?
 C25 H25 0.9300 . ?
 C14 H14 0.9300 . ?

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
 S1 Pd1 P1 92.39(2) . . ?
 O1 Pd1 P1 90.43(5) . . ?
 O1 Pd1 S1 176.76(5) . . ?
 O1 Pd1 N1 92.75(7) . . ?
 N1 Pd1 P1 175.08(5) . . ?
 N1 Pd1 S1 84.33(5) . . ?
 C16 P1 Pd1 108.54(8) . . ?
 C16 P1 C17 106.17(11) . . ?
 C17 P1 Pd1 116.29(7) . . ?
 C23 P1 Pd1 114.30(7) . . ?
 C23 P1 C16 106.67(10) . . ?
 C23 P1 C17 104.19(10) . . ?
 C2 S1 Pd1 96.20(8) . . ?
 C10 O1 Pd1 125.13(14) . . ?
 C8 O2 C9 114.7(2) . . ?
 N2 N1 Pd1 121.04(14) . . ?
 C3 N1 Pd1 124.40(15) . . ?
 C3 N1 N2 114.55(18) . . ?
 C2 N3 H3 118.6 . . ?
 C2 N3 C1 122.8(2) . . ?
 C1 N3 H3 118.6 . . ?
 C2 N2 N1 112.55(18) . . ?
 C15 C16 P1 122.21(19) . . ?
 C15 C16 C11 119.3(2) . . ?
 C11 C16 P1 118.44(19) . . ?
 O1 C10 C4 126.0(2) . . ?
 O1 C10 C8 117.03(19) . . ?
 C8 C10 C4 117.0(2) . . ?
 N3 C2 S1 114.67(18) . . ?
 N2 C2 S1 125.86(18) . . ?
 N2 C2 N3 119.5(2) . . ?
 C10 C4 C3 124.4(2) . . ?
 C5 C4 C10 119.4(2) . . ?
 C5 C4 C3 116.1(2) . . ?
 C22 C17 P1 119.26(17) . . ?
 C22 C17 C18 118.5(2) . . ?
 C18 C17 P1 122.29(18) . . ?
 N1 C3 C4 127.2(2) . . ?
 N1 C3 H3A 116.4 . . ?
 C4 C3 H3A 116.4 . . ?
 C24 C23 P1 122.68(18) . . ?
 C24 C23 C28 119.1(2) . . ?
 C28 C23 P1 118.04(18) . . ?
 C17 C22 H22 119.8 . . ?
 C21 C22 C17 120.4(2) . . ?
 C21 C22 H22 119.8 . . ?
 C7 C6 Br1 118.73(19) . . ?
 C5 C6 Br1 120.08(18) . . ?
 C5 C6 C7 121.2(2) . . ?
 C23 C24 H24 120.2 . . ?
 C23 C24 C25 119.6(3) . . ?
 C25 C24 H24 120.2 . . ?
 C17 C18 H18 119.8 . . ?
 C19 C18 C17 120.4(3) . . ?
 C19 C18 H18 119.8 . . ?
 C6 C7 H7 120.6 . . ?
 C8 C7 C6 118.7(2) . . ?
 C8 C7 H7 120.6 . . ?
 O2 C8 C10 119.3(2) . . ?
 C7 C8 O2 118.0(2) . . ?
 C7 C8 C10 122.6(2) . . ?
 C4 C5 H5 119.5 . . ?
 C6 C5 C4 121.0(2) . . ?
 C6 C5 H5 119.5 . . ?
 C16 C15 H15 120.1 . . ?
 C16 C15 C14 119.7(3) . . ?
 C14 C15 H15 120.1 . . ?
 C18 C19 H19 119.7 . . ?
 C20 C19 C18 120.5(3) . . ?
 C20 C19 H19 119.7 . . ?
 C16 C11 H11 119.8 . . ?
 C12 C11 C16 120.4(3) . . ?
 C12 C11 H11 119.8 . . ?
 C19 C20 H20 120.1 . . ?
 C21 C20 C19 119.8(3) . . ?
 C21 C20 H20 120.1 . . ?
 C12 C13 H13 119.8 . . ?
 C14 C13 H13 119.8 . . ?
 C14 C13 C12 120.4(3) . . ?
 C22 C21 H21 119.7 . . ?
 C20 C21 C22 120.5(3) . . ?
 C20 C21 H21 119.7 . . ?
 C11 C12 H12 120.1 . . ?
 C13 C12 C11 119.8(3) . . ?
 C13 C12 H12 120.1 . . ?
 C28 C27 H27 120.0 . . ?
 C28 C27 C26 120.0(3) . . ?
 C26 C27 H27 120.0 . . ?
 N3 C1 H1A 109.5 . . ?
 N3 C1 H1B 109.5 . . ?
 N3 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C23 C28 H28 119.7 . . ?
 C27 C28 C23 120.6(3) . . ?
 C27 C28 H28 119.7 . . ?
 O2 C9 H9A 109.5 . . ?
 O2 C9 H9B 109.5 . . ?
 O2 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C27 C26 H26 120.1 . . ?
 C25 C26 C27 119.8(3) . . ?
 C25 C26 H26 120.1 . . ?
 C24 C25 H25 119.6 . . ?
 C26 C25 C24 120.8(3) . . ?
 C26 C25 H25 119.6 . . ?
 C15 C14 H14 119.8 . . ?
 C13 C14 C15 120.3(3) . . ?
 C13 C14 H14 119.8 . . ?

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
 Pd1 P1 C16 C15 -149.1(2) . . . . ?
 Pd1 P1 C16 C11 29.5(2) . . . . ?
 Pd1 P1 C17 C22 34.5(2) . . . . ?
 Pd1 P1 C17 C18 -145.0(2) . . . . ?
 Pd1 P1 C23 C24 -110.3(2) . . . . ?
 Pd1 P1 C23 C28 65.4(2) . . . . ?
 Pd1 S1 C2 N3 -178.25(17) . . . . ?
 Pd1 S1 C2 N2 1.2(2) . . . . ?
 Pd1 O1 C10 C4 4.3(3) . . . . ?
 Pd1 O1 C10 C8 -175.51(15) . . . . ?
 Pd1 N1 N2 C2 -0.5(2) . . . . ?
 Pd1 N1 C3 C4 0.0(3) . . . . ?
 Br1 C6 C7 C8 179.75(19) . . . . ?
 Br1 C6 C5 C4 179.83(18) . . . . ?
 P1 C16 C15 C14 177.5(2) . . . . ?
 P1 C16 C11 C12 -178.4(2) . . . . ?
 P1 C17 C22 C21 -178.8(2) . . . . ?
 P1 C17 C18 C19 178.3(2) . . . . ?
 P1 C23 C24 C25 174.5(2) . . . . ?
 P1 C23 C28 C27 -175.7(2) . . . . ?
 O1 C10 C4 C3 -1.5(4) . . . . ?
 O1 C10 C4 C5 180.0(2) . . . . ?
 O1 C10 C8 O2 3.4(3) . . . . ?
 O1 C10 C8 C7 179.6(2) . . . . ?
 N1 N2 C2 S1 -0.6(3) . . . . ?
 N1 N2 C2 N3 178.8(2) . . . . ?
 N2 N1 C3 C4 179.5(2) . . . . ?
 C16 P1 C17 C22 -86.3(2) . . . . ?
 C16 P1 C17 C18 94.1(2) . . . . ?
 C16 P1 C23 C24 9.6(2) . . . . ?
 C16 P1 C23 C28 -174.66(19) . . . . ?
 C16 C15 C14 C13 0.6(5) . . . . ?
 C16 C11 C12 C13 1.2(4) . . . . ?
 C10 C4 C3 N1 -0.9(4) . . . . ?
 C10 C4 C5 C6 0.3(3) . . . . ?
 C4 C10 C8 O2 -176.5(2) . . . . ?
 C4 C10 C8 C7 -0.2(3) . . . . ?
 C17 P1 C16 C15 -23.4(2) . . . . ?
 C17 P1 C16 C11 155.16(19) . . . . ?
 C17 P1 C23 C24 121.7(2) . . . . ?
 C17 P1 C23 C28 -62.6(2) . . . . ?
 C17 C22 C21 C20 0.3(5) . . . . ?
 C17 C18 C19 C20 0.7(5) . . . . ?
 C3 N1 N2 C2 180.0(2) . . . . ?
 C3 C4 C5 C6 -178.3(2) . . . . ?
 C23 P1 C16 C15 87.3(2) . . . . ?
 C23 P1 C16 C11 -94.1(2) . . . . ?
 C23 P1 C17 C22 161.3(2) . . . . ?
 C23 P1 C17 C18 -18.3(2) . . . . ?
 C23 C24 C25 C26 1.0(5) . . . . ?
 C22 C17 C18 C19 -1.2(4) . . . . ?
 C6 C7 C8 O2 176.8(2) . . . . ?
 C6 C7 C8 C10 0.5(4) . . . . ?
 C24 C23 C28 C27 0.2(4) . . . . ?
 C18 C17 C22 C21 0.7(4) . . . . ?
 C18 C19 C20 C21 0.4(5) . . . . ?
 C7 C6 C5 C4 -0.1(4) . . . . ?
 C8 C10 C4 C3 178.3(2) . . . . ?
 C8 C10 C4 C5 -0.2(3) . . . . ?
 C5 C4 C3 N1 177.7(2) . . . . ?
 C5 C6 C7 C8 -0.4(4) . . . . ?
 C15 C16 C11 C12 0.2(4) . . . . ?
 C19 C20 C21 C22 -0.9(5) . . . . ?
 C11 C16 C15 C14 -1.1(4) . . . . ?
 C12 C13 C14 C15 0.8(5) . . . . ?
 C27 C26 C25 C24 0.0(5) . . . . ?
 C1 N3 C2 S1 -179.2(2) . . . . ?
 C1 N3 C2 N2 1.3(4) . . . . ?
 C28 C23 C24 C25 -1.1(4) . . . . ?
 C28 C27 C26 C25 -0.9(5) . . . . ?
 C9 O2 C8 C10 -71.2(3) . . . . ?
 C9 O2 C8 C7 112.4(3) . . . . ?
 C26 C27 C28 C23 0.8(4) . . . . ?
 C14 C13 C12 C11 -1.7(5) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
