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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_schm51_compound_2b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 3-mesityl-1,2,3-oxadiazol-3-ium-5-olate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H12 N2 O2'
_chemical_formula_sum            'C11 H12 N2 O2'
_chemical_formula_weight         204.23

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.423(1)
_cell_length_b                   8.934(2)
_cell_length_c                   9.001(2)
_cell_angle_alpha                118.77(1)
_cell_angle_beta                 97.71(1)
_cell_angle_gamma                93.62(1)
_cell_volume                     512.87(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    536
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             216
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 dx = 35 mm, 50 sec./deg., 2 deg., 10 sets, 410 frames 
;

_diffrn_ambient_temperature      123(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  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11031
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2343
_reflns_number_gt                1983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0732P)²+0.1820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2343
_refine_ls_number_parameters     139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_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
O1 O 0.09931(13) -0.02430(12) 0.14908(13) 0.0249(3) Uani 1 1 d . . .
N2 N 0.07280(16) 0.14583(15) 0.23446(16) 0.0244(3) Uani 1 1 d . . .
N3 N 0.21619(15) 0.22844(15) 0.21963(14) 0.0205(3) Uani 1 1 d . . .
C4 C 0.33387(18) 0.12822(17) 0.13106(17) 0.0223(3) Uani 1 1 d . . .
H4 H 0.4436 0.1651 0.1068 0.027 Uiso 1 1 calc R . .
C5 C 0.26288(18) -0.04205(18) 0.08123(17) 0.0219(3) Uani 1 1 d . . .
O5 O 0.30877(14) -0.18438(13) 0.00302(13) 0.0273(3) Uani 1 1 d . . .
C6 C 0.23405(18) 0.41559(17) 0.30634(17) 0.0211(3) Uani 1 1 d . . .
C7 C 0.23630(19) 0.49744(18) 0.20754(18) 0.0236(3) Uani 1 1 d . . .
C8 C 0.25044(19) 0.67699(18) 0.29566(19) 0.0252(3) Uani 1 1 d . . .
H8 H 0.2531 0.7367 0.2324 0.030 Uiso 1 1 calc R . .
C9 C 0.26071(19) 0.77127(18) 0.47327(19) 0.0248(3) Uani 1 1 d . . .
C10 C 0.26085(18) 0.68288(18) 0.56561(18) 0.0231(3) Uani 1 1 d . . .
H10 H 0.2692 0.7469 0.6871 0.028 Uiso 1 1 calc R . .
C11 C 0.24920(17) 0.50461(18) 0.48598(17) 0.0214(3) Uani 1 1 d . . .
C12 C 0.2561(2) 0.41605(19) 0.59279(18) 0.0258(3) Uani 1 1 d . . .
H12A H 0.2986 0.5020 0.7148 0.039 Uiso 1 1 calc R . .
H12B H 0.3411 0.3310 0.5557 0.039 Uiso 1 1 calc R . .
H12C H 0.1331 0.3577 0.5772 0.039 Uiso 1 1 calc R . .
C13 C 0.2706(2) 0.96498(19) 0.5657(2) 0.0333(4) Uani 1 1 d . . .
H13A H 0.1592 0.9967 0.6139 0.050 Uiso 1 1 calc R . .
H13B H 0.2805 1.0068 0.4840 0.050 Uiso 1 1 calc R . .
H13C H 0.3785 1.0173 0.6591 0.050 Uiso 1 1 calc R . .
C14 C 0.2255(2) 0.4013(2) 0.01465(19) 0.0310(4) Uani 1 1 d . . .
H14A H 0.1966 0.4779 -0.0319 0.047 Uiso 1 1 calc R . .
H14B H 0.1291 0.3008 -0.0382 0.047 Uiso 1 1 calc R . .
H14C H 0.3439 0.3627 -0.0111 0.047 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
O1 N2 1.3761(15) . ?
O1 C5 1.4151(17) . ?
N2 N3 1.3150(16) . ?
N3 C4 1.3412(17) . ?
N3 C6 1.4527(17) . ?
C4 C5 1.4041(19) . ?
C4 H4 0.9500 . ?
C5 O5 1.2190(17) . ?
C6 C7 1.3980(19) . ?
C6 C11 1.4006(19) . ?
C7 C8 1.395(2) . ?
C7 C14 1.509(2) . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(2) . ?
C9 C13 1.508(2) . ?
C10 C11 1.3874(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.5090(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
N2 O1 C5 111.18(10) . . ?
N3 N2 O1 103.69(10) . . ?
N2 N3 C4 115.17(12) . . ?
N2 N3 C6 117.21(11) . . ?
C4 N3 C6 127.55(11) . . ?
N3 C4 C5 106.43(12) . . ?
N3 C4 H4 126.8 . . ?
C5 C4 H4 126.8 . . ?
O5 C5 C4 136.51(13) . . ?
O5 C5 O1 119.95(12) . . ?
C4 C5 O1 103.53(11) . . ?
C7 C6 C11 123.45(13) . . ?
C7 C6 N3 118.79(12) . . ?
C11 C6 N3 117.76(12) . . ?
C8 C7 C6 116.87(13) . . ?
C8 C7 C14 119.88(13) . . ?
C6 C7 C14 123.25(13) . . ?
C9 C8 C7 121.99(13) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 118.62(13) . . ?
C8 C9 C13 121.24(13) . . ?
C10 C9 C13 120.14(13) . . ?
C11 C10 C9 122.22(13) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C6 116.80(12) . . ?
C10 C11 C12 120.02(12) . . ?
C6 C11 C12 123.17(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
C5 O1 N2 N3 -0.34(14) . . . . ?
O1 N2 N3 C4 0.55(15) . . . . ?
O1 N2 N3 C6 -176.65(10) . . . . ?
N2 N3 C4 C5 -0.54(16) . . . . ?
C6 N3 C4 C5 176.32(12) . . . . ?
N3 C4 C5 O5 -178.66(16) . . . . ?
N3 C4 C5 O1 0.28(14) . . . . ?
N2 O1 C5 O5 179.20(12) . . . . ?
N2 O1 C5 C4 0.04(14) . . . . ?
N2 N3 C6 C7 -119.78(14) . . . . ?
C4 N3 C6 C7 63.41(18) . . . . ?
N2 N3 C6 C11 60.57(16) . . . . ?
C4 N3 C6 C11 -116.24(15) . . . . ?
C11 C6 C7 C8 -1.5(2) . . . . ?
N3 C6 C7 C8 178.91(11) . . . . ?
C11 C6 C7 C14 178.15(13) . . . . ?
N3 C6 C7 C14 -1.5(2) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C14 C7 C8 C9 179.98(13) . . . . ?
C7 C8 C9 C10 1.4(2) . . . . ?
C7 C8 C9 C13 -178.26(13) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C13 C9 C10 C11 179.01(13) . . . . ?
C9 C10 C11 C6 -1.0(2) . . . . ?
C9 C10 C11 C12 178.01(12) . . . . ?
C7 C6 C11 C10 2.1(2) . . . . ?
N3 C6 C11 C10 -178.22(11) . . . . ?
C7 C6 C11 C12 -176.87(13) . . . . ?
N3 C6 C11 C12 2.77(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O5 0.95 2.24 3.1652(17) 165.8 2_655
C8 H8 O5 0.95 2.55 3.4696(19) 161.8 1_565
C10 H10 O5 0.95 2.57 3.480(2) 159.8 1_566
C14 H14B O1 0.98 2.57 3.546(2) 172.0 2

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.054

#==============================================================================
#_eof # End of Crystallographic Information File

_database_code_depnum_ccdc_archive 'CCDC 987516'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_schm52

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H35 Br N2 O2 P2 Pd'
_chemical_formula_sum            'C44 H35 Br N2 O2 P2 Pd'
_chemical_formula_weight         871.99

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'
P P 0.1023 0.0942 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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'

_cell_length_a                   11.8099(9)
_cell_length_b                   17.9947(14)
_cell_length_c                   17.1796(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.544(7)
_cell_angle_gamma                90.00
_cell_volume                     3589.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    320
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    .
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_T_max  0.6942
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 dx = 40 mm, 60 sec./deg., 2 deg., 10 sets, 430 frames
;

_diffrn_ambient_temperature      123(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  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            69335
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8212
_reflns_number_gt                7323
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 1998)'
_computing_cell_refinement       'EVALCCD (Duisenberg et al., 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0112P)²+4.4724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8212
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0507
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.003
_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
Br1 Br 0.305494(17) 0.411083(10) 0.619966(12) 0.02015(5) Uani 1 1 d . . .
Pd1 Pd 0.280505(11) 0.274341(7) 0.615665(8) 0.01042(4) Uani 1 1 d . . .
O1 O 0.25105(13) 0.04379(8) 0.57343(9) 0.0256(3) Uani 1 1 d . . .
N2 N 0.25328(16) 0.04409(10) 0.65431(11) 0.0257(4) Uani 1 1 d . . .
N3 N 0.26133(14) 0.11584(9) 0.67157(10) 0.0169(3) Uani 1 1 d . . .
C4 C 0.26475(15) 0.16373(10) 0.61159(11) 0.0132(3) Uani 1 1 d . . .
C5 C 0.25776(16) 0.11646(11) 0.54461(12) 0.0182(4) Uani 1 1 d . . .
O5 O 0.25875(13) 0.12639(9) 0.47434(8) 0.0246(3) Uani 1 1 d . . .
C6 C 0.27297(17) 0.13438(11) 0.75440(12) 0.0199(4) Uani 1 1 d . . .
C7 C 0.19858(18) 0.18508(12) 0.77792(12) 0.0234(4) Uani 1 1 d . . .
H7 H 0.1364 0.2047 0.7406 0.028 Uiso 1 1 calc R . .
C8 C 0.2152(2) 0.20728(15) 0.85676(13) 0.0325(5) Uani 1 1 d . . .
H8 H 0.1653 0.2430 0.8733 0.039 Uiso 1 1 calc R . .
C9 C 0.3040(2) 0.17741(17) 0.91078(13) 0.0386(6) Uani 1 1 d . . .
H9 H 0.3163 0.1933 0.9644 0.046 Uiso 1 1 calc R . .
C10 C 0.3751(2) 0.12461(16) 0.88739(14) 0.0380(6) Uani 1 1 d . . .
H10 H 0.4347 0.1032 0.9254 0.046 Uiso 1 1 calc R . .
C11 C 0.36079(19) 0.10216(13) 0.80836(14) 0.0294(5) Uani 1 1 d . . .
H11 H 0.4099 0.0658 0.7921 0.035 Uiso 1 1 calc R . .
P1 P 0.48194(4) 0.26612(3) 0.65362(3) 0.01131(9) Uani 1 1 d . . .
C12 C 0.56527(16) 0.31294(10) 0.58782(10) 0.0143(4) Uani 1 1 d . . .
C13 C 0.61229(17) 0.27337(11) 0.53177(11) 0.0183(4) Uani 1 1 d . . .
H13 H 0.6046 0.2208 0.5292 0.022 Uiso 1 1 calc R . .
C14 C 0.67033(18) 0.30974(12) 0.47961(12) 0.0220(4) Uani 1 1 d . . .
H14 H 0.7006 0.2821 0.4410 0.026 Uiso 1 1 calc R . .
C15 C 0.68422(17) 0.38620(12) 0.48369(12) 0.0213(4) Uani 1 1 d . . .
H15 H 0.7247 0.4110 0.4484 0.026 Uiso 1 1 calc R . .
C16 C 0.63874(17) 0.42621(11) 0.53959(12) 0.0208(4) Uani 1 1 d . . .
H16 H 0.6482 0.4786 0.5425 0.025 Uiso 1 1 calc R . .
C17 C 0.57952(16) 0.39035(11) 0.59143(11) 0.0174(4) Uani 1 1 d . . .
H17 H 0.5485 0.4183 0.6295 0.021 Uiso 1 1 calc R . .
C18 C 0.52967(16) 0.30977(10) 0.74931(10) 0.0134(3) Uani 1 1 d . . .
C19 C 0.45310(17) 0.31583(10) 0.80168(11) 0.0162(4) Uani 1 1 d . . .
H19 H 0.3764 0.2981 0.7867 0.019 Uiso 1 1 calc R . .
C20 C 0.48839(18) 0.34772(11) 0.87596(11) 0.0199(4) Uani 1 1 d . . .
H20 H 0.4359 0.3518 0.9116 0.024 Uiso 1 1 calc R . .
C21 C 0.60005(19) 0.37343(11) 0.89774(11) 0.0208(4) Uani 1 1 d . . .
H21 H 0.6237 0.3963 0.9479 0.025 Uiso 1 1 calc R . .
C22 C 0.67767(18) 0.36605(11) 0.84662(12) 0.0208(4) Uani 1 1 d . . .
H22 H 0.7547 0.3830 0.8622 0.025 Uiso 1 1 calc R . .
C23 C 0.64293(17) 0.33387(11) 0.77257(11) 0.0184(4) Uani 1 1 d . . .
H23 H 0.6964 0.3283 0.7378 0.022 Uiso 1 1 calc R . .
C24 C 0.54093(15) 0.17225(10) 0.66792(11) 0.0136(3) Uani 1 1 d . . .
C25 C 0.52021(16) 0.12050(10) 0.60590(11) 0.0155(4) Uani 1 1 d . . .
H25 H 0.4793 0.1354 0.5555 0.019 Uiso 1 1 calc R . .
C26 C 0.55849(17) 0.04806(11) 0.61719(12) 0.0192(4) Uani 1 1 d . . .
H26 H 0.5449 0.0138 0.5744 0.023 Uiso 1 1 calc R . .
C27 C 0.61695(17) 0.02502(11) 0.69108(12) 0.0205(4) Uani 1 1 d . . .
H27 H 0.6427 -0.0249 0.6990 0.025 Uiso 1 1 calc R . .
C28 C 0.63714(17) 0.07525(11) 0.75277(12) 0.0192(4) Uani 1 1 d . . .
H28 H 0.6769 0.0597 0.8033 0.023 Uiso 1 1 calc R . .
C29 C 0.59984(16) 0.14856(11) 0.74175(11) 0.0160(4) Uani 1 1 d . . .
H29 H 0.6145 0.1826 0.7847 0.019 Uiso 1 1 calc R . .
P2 P 0.07863(4) 0.28859(3) 0.58723(3) 0.01219(9) Uani 1 1 d . . .
C30 C 0.03123(16) 0.34658(10) 0.66239(11) 0.0150(4) Uani 1 1 d . . .
C31 C -0.08020(17) 0.37588(11) 0.65036(12) 0.0187(4) Uani 1 1 d . . .
H31 H -0.1322 0.3660 0.6024 0.022 Uiso 1 1 calc R . .
C32 C -0.11498(18) 0.41955(11) 0.70852(13) 0.0227(4) Uani 1 1 d . . .
H32 H -0.1904 0.4401 0.6997 0.027 Uiso 1 1 calc R . .
C33 C -0.04037(19) 0.43331(12) 0.77926(13) 0.0250(4) Uani 1 1 d . . .
H33 H -0.0647 0.4631 0.8188 0.030 Uiso 1 1 calc R . .
C34 C 0.06928(19) 0.40364(12) 0.79221(12) 0.0250(4) Uani 1 1 d . . .
H34 H 0.1200 0.4123 0.8410 0.030 Uiso 1 1 calc R . .
C35 C 0.10537(17) 0.36105(11) 0.73370(11) 0.0189(4) Uani 1 1 d . . .
H35 H 0.1814 0.3416 0.7425 0.023 Uiso 1 1 calc R . .
C36 C -0.00819(15) 0.20449(10) 0.58453(11) 0.0135(3) Uani 1 1 d . . .
C37 C 0.00010(16) 0.15028(11) 0.52732(11) 0.0174(4) Uani 1 1 d . . .
H37 H 0.0537 0.1565 0.4928 0.021 Uiso 1 1 calc R . .
C38 C -0.06925(17) 0.08758(11) 0.52071(12) 0.0200(4) Uani 1 1 d . . .
H38 H -0.0642 0.0518 0.4809 0.024 Uiso 1 1 calc R . .
C39 C -0.14581(18) 0.07689(11) 0.57189(12) 0.0217(4) Uani 1 1 d . . .
H39 H -0.1927 0.0337 0.5675 0.026 Uiso 1 1 calc R . .
C40 C -0.15366(18) 0.12964(11) 0.62954(12) 0.0217(4) Uani 1 1 d . . .
H40 H -0.2058 0.1223 0.6649 0.026 Uiso 1 1 calc R . .
C41 C -0.08551(17) 0.19324(11) 0.63580(11) 0.0180(4) Uani 1 1 d . . .
H41 H -0.0917 0.2292 0.6753 0.022 Uiso 1 1 calc R . .
C42 C 0.01985(17) 0.33321(11) 0.49255(11) 0.0170(4) Uani 1 1 d . . .
C43 C -0.05423(18) 0.29798(12) 0.43166(12) 0.0222(4) Uani 1 1 d . . .
H43 H -0.0787 0.2486 0.4389 0.027 Uiso 1 1 calc R . .
C44 C -0.09312(19) 0.33402(13) 0.36014(12) 0.0271(5) Uani 1 1 d . . .
H44 H -0.1434 0.3090 0.3190 0.032 Uiso 1 1 calc R . .
C45 C -0.0594(2) 0.40528(14) 0.34870(14) 0.0329(5) Uani 1 1 d . . .
H45 H -0.0853 0.4298 0.2997 0.039 Uiso 1 1 calc R . .
C46 C 0.0123(3) 0.44092(16) 0.40899(17) 0.0544(9) Uani 1 1 d . . .
H46 H 0.0353 0.4906 0.4017 0.065 Uiso 1 1 calc R . .
C47 C 0.0517(3) 0.40546(14) 0.48041(16) 0.0438(7) Uani 1 1 d . . .
H47 H 0.1013 0.4312 0.5215 0.053 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
Br1 Pd1 2.4778(3) . ?
Pd1 C4 1.9991(18) . ?
Pd1 P1 2.3534(5) . ?
Pd1 P2 2.3584(5) . ?
O1 N2 1.385(2) . ?
O1 C5 1.406(2) . ?
N2 N3 1.324(2) . ?
N3 C4 1.350(2) . ?
N3 C6 1.443(3) . ?
C4 C5 1.421(3) . ?
C5 O5 1.222(2) . ?
C6 C7 1.377(3) . ?
C6 C11 1.385(3) . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
P1 C18 1.8161(18) . ?
P1 C24 1.8266(19) . ?
P1 C12 1.8339(19) . ?
C12 C13 1.392(3) . ?
C12 C17 1.403(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 C23 1.393(3) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.397(3) . ?
C24 C25 1.402(3) . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
P2 C36 1.8238(19) . ?
P2 C30 1.8259(19) . ?
P2 C42 1.8329(19) . ?
C30 C35 1.394(3) . ?
C30 C31 1.398(3) . ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.395(3) . ?
C36 C37 1.401(3) . ?
C37 C38 1.387(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.380(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.391(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?

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
C4 Pd1 P1 91.72(5) . . ?
C4 Pd1 P2 90.97(5) . . ?
P1 Pd1 P2 175.208(17) . . ?
C4 Pd1 Br1 178.42(5) . . ?
P1 Pd1 Br1 86.865(13) . . ?
P2 Pd1 Br1 90.494(13) . . ?
N2 O1 C5 110.97(14) . . ?
N3 N2 O1 102.46(15) . . ?
N2 N3 C4 117.55(17) . . ?
N2 N3 C6 115.85(16) . . ?
C4 N3 C6 126.47(16) . . ?
N3 C4 C5 103.33(16) . . ?
N3 C4 Pd1 128.65(14) . . ?
C5 C4 Pd1 127.99(14) . . ?
O5 C5 O1 119.68(17) . . ?
O5 C5 C4 134.62(19) . . ?
O1 C5 C4 105.68(16) . . ?
C7 C6 C11 121.4(2) . . ?
C7 C6 N3 119.44(18) . . ?
C11 C6 N3 119.2(2) . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 118.2(2) . . ?
C6 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C18 P1 C24 103.33(8) . . ?
C18 P1 C12 104.28(8) . . ?
C24 P1 C12 105.86(8) . . ?
C18 P1 Pd1 110.74(6) . . ?
C24 P1 Pd1 115.89(6) . . ?
C12 P1 Pd1 115.44(6) . . ?
C13 C12 C17 118.59(17) . . ?
C13 C12 P1 121.22(14) . . ?
C17 C12 P1 120.16(15) . . ?
C14 C13 C12 120.80(18) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.22(19) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.60(19) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.54(19) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.24(18) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C19 C18 C23 119.57(17) . . ?
C19 C18 P1 119.23(14) . . ?
C23 C18 P1 121.12(14) . . ?
C20 C19 C18 120.27(18) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.79(19) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.31(18) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.06(19) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 119.96(18) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C29 C24 C25 118.42(17) . . ?
C29 C24 P1 121.24(14) . . ?
C25 C24 P1 120.17(14) . . ?
C26 C25 C24 120.84(17) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.25(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.48(18) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.68(18) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 120.33(18) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C36 P2 C30 104.39(9) . . ?
C36 P2 C42 102.77(9) . . ?
C30 P2 C42 105.18(9) . . ?
C36 P2 Pd1 117.22(6) . . ?
C30 P2 Pd1 110.17(6) . . ?
C42 P2 Pd1 115.84(6) . . ?
C35 C30 C31 118.85(17) . . ?
C35 C30 P2 120.25(14) . . ?
C31 C30 P2 120.89(15) . . ?
C32 C31 C30 120.06(19) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.44(19) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.94(19) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.92(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.78(19) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C41 C36 C37 118.68(17) . . ?
C41 C36 P2 122.30(14) . . ?
C37 C36 P2 118.98(14) . . ?
C38 C37 C36 120.54(18) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.35(18) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.67(19) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 120.30(19) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.44(18) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 119.8 . . ?
C47 C42 C43 117.92(19) . . ?
C47 C42 P2 118.51(16) . . ?
C43 C42 P2 123.57(15) . . ?
C42 C43 C44 120.9(2) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.1(2) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C47 121.0(2) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C46 120.7(2) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?

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
C5 O1 N2 N3 -0.1(2) . . . . ?
O1 N2 N3 C4 0.0(2) . . . . ?
O1 N2 N3 C6 -176.18(15) . . . . ?
N2 N3 C4 C5 0.1(2) . . . . ?
C6 N3 C4 C5 175.82(17) . . . . ?
N2 N3 C4 Pd1 -178.31(14) . . . . ?
C6 N3 C4 Pd1 -2.6(3) . . . . ?
P1 Pd1 C4 N3 82.61(16) . . . . ?
P2 Pd1 C4 N3 -93.42(16) . . . . ?
Br1 Pd1 C4 N3 109.1(19) . . . . ?
P1 Pd1 C4 C5 -95.41(16) . . . . ?
P2 Pd1 C4 C5 88.56(16) . . . . ?
Br1 Pd1 C4 C5 -69(2) . . . . ?
N2 O1 C5 O5 178.83(17) . . . . ?
N2 O1 C5 C4 0.1(2) . . . . ?
N3 C4 C5 O5 -178.5(2) . . . . ?
Pd1 C4 C5 O5 -0.1(3) . . . . ?
N3 C4 C5 O1 -0.13(19) . . . . ?
Pd1 C4 C5 O1 178.28(13) . . . . ?
N2 N3 C6 C7 -127.2(2) . . . . ?
C4 N3 C6 C7 57.0(3) . . . . ?
N2 N3 C6 C11 54.5(2) . . . . ?
C4 N3 C6 C11 -121.3(2) . . . . ?
C11 C6 C7 C8 3.2(3) . . . . ?
N3 C6 C7 C8 -175.09(19) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C8 C9 C10 C11 2.0(4) . . . . ?
C7 C6 C11 C10 -2.5(3) . . . . ?
N3 C6 C11 C10 175.84(19) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C4 Pd1 P1 C18 -119.70(8) . . . . ?
P2 Pd1 P1 C18 4.4(2) . . . . ?
Br1 Pd1 P1 C18 61.00(6) . . . . ?
C4 Pd1 P1 C24 -2.45(8) . . . . ?
P2 Pd1 P1 C24 121.6(2) . . . . ?
Br1 Pd1 P1 C24 178.26(7) . . . . ?
C4 Pd1 P1 C12 122.12(9) . . . . ?
P2 Pd1 P1 C12 -113.8(2) . . . . ?
Br1 Pd1 P1 C12 -57.17(7) . . . . ?
C18 P1 C12 C13 138.68(16) . . . . ?
C24 P1 C12 C13 30.04(18) . . . . ?
Pd1 P1 C12 C13 -99.60(15) . . . . ?
C18 P1 C12 C17 -43.47(17) . . . . ?
C24 P1 C12 C17 -152.11(15) . . . . ?
Pd1 P1 C12 C17 78.25(16) . . . . ?
C17 C12 C13 C14 -1.1(3) . . . . ?
P1 C12 C13 C14 176.78(15) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C13 C12 C17 C16 0.4(3) . . . . ?
P1 C12 C17 C16 -177.49(15) . . . . ?
C24 P1 C18 C19 -100.17(16) . . . . ?
C12 P1 C18 C19 149.34(15) . . . . ?
Pd1 P1 C18 C19 24.56(16) . . . . ?
C24 P1 C18 C23 76.65(17) . . . . ?
C12 P1 C18 C23 -33.85(17) . . . . ?
Pd1 P1 C18 C23 -158.63(14) . . . . ?
C23 C18 C19 C20 1.9(3) . . . . ?
P1 C18 C19 C20 178.72(14) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C21 C22 C23 C18 0.7(3) . . . . ?
C19 C18 C23 C22 -2.2(3) . . . . ?
P1 C18 C23 C22 -179.00(15) . . . . ?
C18 P1 C24 C29 3.87(17) . . . . ?
C12 P1 C24 C29 113.18(16) . . . . ?
Pd1 P1 C24 C29 -117.44(14) . . . . ?
C18 P1 C24 C25 179.04(15) . . . . ?
C12 P1 C24 C25 -71.64(16) . . . . ?
Pd1 P1 C24 C25 57.73(16) . . . . ?
C29 C24 C25 C26 -0.9(3) . . . . ?
P1 C24 C25 C26 -176.18(15) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C24 0.2(3) . . . . ?
C25 C24 C29 C28 0.3(3) . . . . ?
P1 C24 C29 C28 175.52(15) . . . . ?
C4 Pd1 P2 C36 6.71(9) . . . . ?
P1 Pd1 P2 C36 -117.4(2) . . . . ?
Br1 Pd1 P2 C36 -173.90(7) . . . . ?
C4 Pd1 P2 C30 125.83(8) . . . . ?
P1 Pd1 P2 C30 1.7(2) . . . . ?
Br1 Pd1 P2 C30 -54.78(6) . . . . ?
C4 Pd1 P2 C42 -114.98(9) . . . . ?
P1 Pd1 P2 C42 120.9(2) . . . . ?
Br1 Pd1 P2 C42 64.42(7) . . . . ?
C36 P2 C30 C35 111.89(16) . . . . ?
C42 P2 C30 C35 -140.29(16) . . . . ?
Pd1 P2 C30 C35 -14.79(17) . . . . ?
C36 P2 C30 C31 -66.75(17) . . . . ?
C42 P2 C30 C31 41.07(18) . . . . ?
Pd1 P2 C30 C31 166.57(14) . . . . ?
C35 C30 C31 C32 0.9(3) . . . . ?
P2 C30 C31 C32 179.58(15) . . . . ?
C30 C31 C32 C33 -1.1(3) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 1.1(3) . . . . ?
C33 C34 C35 C30 -1.3(3) . . . . ?
C31 C30 C35 C34 0.3(3) . . . . ?
P2 C30 C35 C34 -178.41(16) . . . . ?
C30 P2 C36 C41 -3.29(18) . . . . ?
C42 P2 C36 C41 -112.88(16) . . . . ?
Pd1 P2 C36 C41 118.87(15) . . . . ?
C30 P2 C36 C37 174.56(14) . . . . ?
C42 P2 C36 C37 64.97(16) . . . . ?
Pd1 P2 C36 C37 -63.28(16) . . . . ?
C41 C36 C37 C38 1.5(3) . . . . ?
P2 C36 C37 C38 -176.42(14) . . . . ?
C36 C37 C38 C39 -1.5(3) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C39 C40 C41 C36 -0.3(3) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
P2 C36 C41 C40 177.28(15) . . . . ?
C36 P2 C42 C47 168.6(2) . . . . ?
C30 P2 C42 C47 59.6(2) . . . . ?
Pd1 P2 C42 C47 -62.3(2) . . . . ?
C36 P2 C42 C43 -12.21(19) . . . . ?
C30 P2 C42 C43 -121.21(18) . . . . ?
Pd1 P2 C42 C43 116.91(16) . . . . ?
C47 C42 C43 C44 1.3(3) . . . . ?
P2 C42 C43 C44 -177.94(16) . . . . ?
C42 C43 C44 C45 -0.4(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C47 0.8(5) . . . . ?
C43 C42 C47 C46 -1.1(4) . . . . ?
P2 C42 C47 C46 178.1(3) . . . . ?
C45 C46 C47 C42 0.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20 O5 0.95 2.55 3.479(3) 164.8 4_566

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.066
# start Validation Reply Form
_vrf_PLAT910_schm52              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         11 Why ? 
RESPONSE: theta(min) catoff, theta(min) = 2.9 deg
;
# end Validation Reply Form
#==============================================================================
#_eof # End of Crystallographic Information File

_database_code_depnum_ccdc_archive 'CCDC 987969'
