# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_mbi5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'in manuscript tBu-1a/tBu-1b (SI)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H14 Cl I N2'
_chemical_formula_weight         300.56

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.8708(9)
_cell_length_b                   9.2157(12)
_cell_length_c                   18.433(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1167.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4482
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.11

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    2.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_T_max  0.6358
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7908
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.33
_reflns_number_total             2851
_reflns_number_gt                2750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         2851
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
Cl1 Cl 0.3706(14) 0.3819(14) 0.2060(6) 0.0430(8) Uani 0.8589(18) 1 d P A 1
I2 I 0.93554(3) 0.57745(3) 0.141929(12) 0.03556(8) Uani 1 1 d . B 1
I1 I 0.344(2) 0.386(2) 0.1989(11) 0.0430(8) Uani 0.1411(18) 1 d P A 2
C1 C 0.7908(5) 0.4286(4) 0.32449(19) 0.0307(7) Uani 1 1 d . . .
H1 H 0.8834 0.4578 0.2892 0.037 Uiso 1 1 calc R . .
N2 N 0.6346(4) 0.3477(3) 0.31171(18) 0.0320(7) Uani 1 1 d . A .
C3 C 0.5358(5) 0.3262(5) 0.3762(2) 0.0376(9) Uani 1 1 d . . .
H3 H 0.4199 0.2718 0.3830 0.045 Uiso 1 1 calc R . .
C4 C 0.6378(5) 0.3985(5) 0.42788(19) 0.0364(8) Uani 1 1 d . . .
H4 H 0.6060 0.4045 0.4779 0.044 Uiso 1 1 calc R . .
N5 N 0.7968(4) 0.4620(3) 0.39421(15) 0.0278(6) Uani 1 1 d . . .
C6 C 0.9495(5) 0.5487(4) 0.43196(19) 0.0306(7) Uani 1 1 d . . .
C7 C 1.0947(5) 0.6010(5) 0.3756(2) 0.0443(10) Uani 1 1 d . . .
H7A H 1.0284 0.6640 0.3405 0.066 Uiso 1 1 calc R . .
H7B H 1.1504 0.5173 0.3502 0.066 Uiso 1 1 calc R . .
H7C H 1.1989 0.6556 0.3995 0.066 Uiso 1 1 calc R . .
C8 C 1.0477(6) 0.4502(4) 0.4877(2) 0.0381(8) Uani 1 1 d . . .
H8A H 0.9514 0.4181 0.5234 0.057 Uiso 1 1 calc R . .
H8B H 1.1517 0.5039 0.5123 0.057 Uiso 1 1 calc R . .
H8C H 1.1031 0.3655 0.4631 0.057 Uiso 1 1 calc R . .
C9 C 0.8486(6) 0.6757(5) 0.4698(2) 0.0419(10) Uani 1 1 d . . .
H9A H 0.7860 0.7377 0.4335 0.063 Uiso 1 1 calc R . .
H9B H 0.9450 0.7324 0.4969 0.063 Uiso 1 1 calc R . .
H9C H 0.7500 0.6383 0.5034 0.063 Uiso 1 1 calc R . .
C10 C 0.5826(6) 0.2892(5) 0.2419(2) 0.0452(10) Uani 1 1 d . . .
H10A H 0.5544 0.1843 0.2467 0.054 Uiso 1 1 calc R A 1
H10B H 0.6931 0.3007 0.2079 0.054 Uiso 1 1 calc R A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.041(2) 0.0521(8) 0.036(2) -0.0050(12) -0.0103(13) -0.0030(16)
I2 0.03794(11) 0.04005(13) 0.02869(12) 0.00625(10) -0.00264(9) 0.00280(10)
I1 0.041(2) 0.0521(8) 0.036(2) -0.0050(12) -0.0103(13) -0.0030(16)
C1 0.0305(14) 0.0343(17) 0.0275(17) 0.0007(16) 0.0018(12) 0.0015(16)
N2 0.0365(15) 0.0289(16) 0.0305(16) -0.0013(13) -0.0058(13) 0.0028(12)
C3 0.0332(18) 0.047(2) 0.032(2) 0.0080(16) 0.0003(14) -0.0120(16)
C4 0.0358(16) 0.049(2) 0.0246(17) 0.0018(17) 0.0041(14) -0.0112(17)
N5 0.0324(13) 0.0282(15) 0.0228(14) 0.0032(11) 0.0011(11) -0.0034(11)
C6 0.0279(14) 0.0329(19) 0.0311(17) -0.0009(14) -0.0002(14) 0.0008(14)
C7 0.0409(19) 0.053(3) 0.039(2) 0.0017(18) 0.0052(15) -0.0183(19)
C8 0.0405(18) 0.043(2) 0.0314(18) 0.0014(15) -0.0063(15) 0.0058(17)
C9 0.038(2) 0.037(2) 0.050(3) -0.0116(19) 0.0022(18) 0.0017(16)
C10 0.051(2) 0.039(2) 0.046(2) -0.0160(18) -0.0149(19) 0.0101(19)

_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
Cl1 C10 1.813(9) . ?
I1 C10 2.028(15) . ?
C1 N5 1.322(4) . ?
C1 N2 1.327(5) . ?
C1 H1 0.9500 . ?
N2 C3 1.384(5) . ?
N2 C10 1.440(5) . ?
C3 C4 1.356(5) . ?
C3 H3 0.9500 . ?
C4 N5 1.386(4) . ?
C4 H4 0.9500 . ?
N5 C6 1.492(4) . ?
C6 C7 1.519(5) . ?
C6 C8 1.528(5) . ?
C6 C9 1.529(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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
N5 C1 N2 109.2(3) . . ?
N5 C1 H1 125.4 . . ?
N2 C1 H1 125.4 . . ?
C1 N2 C3 108.9(3) . . ?
C1 N2 C10 124.7(3) . . ?
C3 N2 C10 126.4(3) . . ?
C4 C3 N2 106.2(3) . . ?
C4 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C3 C4 N5 107.5(3) . . ?
C3 C4 H4 126.3 . . ?
N5 C4 H4 126.3 . . ?
C1 N5 C4 108.2(3) . . ?
C1 N5 C6 126.9(3) . . ?
C4 N5 C6 124.9(3) . . ?
N5 C6 C7 108.2(3) . . ?
N5 C6 C8 107.8(3) . . ?
C7 C6 C8 111.0(3) . . ?
N5 C6 C9 107.7(3) . . ?
C7 C6 C9 111.6(3) . . ?
C8 C6 C9 110.4(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 Cl1 110.4(5) . . ?
N2 C10 I1 112.6(6) . . ?
Cl1 C10 I1 2.3(10) . . ?
N2 C10 H10A 109.6 . . ?
Cl1 C10 H10A 109.6 . . ?
I1 C10 H10A 107.9 . . ?
N2 C10 H10B 109.6 . . ?
Cl1 C10 H10B 109.6 . . ?
I1 C10 H10B 109.0 . . ?
H10A C10 H10B 108.1 . . ?

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
N5 C1 N2 C3 -0.7(4) . . . . ?
N5 C1 N2 C10 -178.9(3) . . . . ?
C1 N2 C3 C4 0.6(4) . . . . ?
C10 N2 C3 C4 178.8(4) . . . . ?
N2 C3 C4 N5 -0.3(5) . . . . ?
N2 C1 N5 C4 0.5(4) . . . . ?
N2 C1 N5 C6 178.8(3) . . . . ?
C3 C4 N5 C1 -0.1(5) . . . . ?
C3 C4 N5 C6 -178.5(3) . . . . ?
C1 N5 C6 C7 3.1(5) . . . . ?
C4 N5 C6 C7 -178.8(3) . . . . ?
C1 N5 C6 C8 -117.0(4) . . . . ?
C4 N5 C6 C8 61.0(4) . . . . ?
C1 N5 C6 C9 123.9(4) . . . . ?
C4 N5 C6 C9 -58.1(4) . . . . ?
C1 N2 C10 Cl1 -109.0(6) . . . . ?
C3 N2 C10 Cl1 73.1(6) . . . . ?
C1 N2 C10 I1 -109.7(8) . . . . ?
C3 N2 C10 I1 72.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 934933'
#######################################################################
#
#                 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_mbi22

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'in manuscript tBu-4'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H62 Ag4 I4 N4 P2'
_chemical_formula_weight         1503.88

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6035(10)
_cell_length_b                   10.4123(9)
_cell_length_c                   19.1720(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.567(2)
_cell_angle_gamma                90.00
_cell_volume                     2251.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    4.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_T_max  0.8388
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 APEX-II Quazar'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24459
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.41
_reflns_number_total             4122
_reflns_number_gt                2920
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0702P)^2^+5.6078P] where P=(Fo^2^+2Fc^2^)/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_number_reflns         4122
_refine_ls_number_parameters     254
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.037
_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
Ag1 Ag 0.48233(8) 0.04078(8) -0.11422(4) 0.0400(3) Uani 0.913(2) 1 d PDU . 1
Ag2 Ag 0.39387(7) 0.16104(8) 0.01302(4) 0.0356(2) Uani 0.913(2) 1 d PDU . 1
I1 I 0.56394(6) -0.20057(9) -0.16272(4) 0.0400(2) Uani 0.913(2) 1 d PDU . 1
I2 I 0.34388(6) -0.11568(6) -0.02390(3) 0.0358(2) Uani 0.913(2) 1 d PDU . 1
P1 P 0.2388(3) 0.2706(3) -0.07511(18) 0.0227(7) Uani 0.913(2) 1 d PDU . 1
C1 C 0.4216(8) 0.1971(9) -0.1881(4) 0.0297(19) Uani 1 1 d U . 1
N2 N 0.4749(7) 0.2597(7) -0.2330(4) 0.0317(17) Uani 1 1 d U . 1
C3 C 0.3939(9) 0.3383(11) -0.2800(5) 0.045(2) Uani 1 1 d U . 1
H3 H 0.4099 0.3921 -0.3167 0.054 Uiso 1 1 calc R . 1
C4 C 0.2884(9) 0.3223(10) -0.2627(5) 0.041(2) Uani 1 1 d U . 1
H4 H 0.2154 0.3612 -0.2858 0.050 Uiso 1 1 calc R . 1
N5 N 0.3064(6) 0.2403(7) -0.2061(3) 0.0234(15) Uani 1 1 d U . 1
C6 C 0.6017(9) 0.2556(10) -0.2357(5) 0.041(2) Uani 1 1 d U . 1
C7 C 0.6229(13) 0.1487(17) -0.2829(11) 0.116(6) Uani 1 1 d U . 1
H7A H 0.5944 0.0679 -0.2668 0.174 Uiso 1 1 calc R . 1
H7B H 0.7080 0.1419 -0.2805 0.174 Uiso 1 1 calc R . 1
H7C H 0.5803 0.1661 -0.3325 0.174 Uiso 1 1 calc R . 1
C8 C 0.6772(13) 0.214(3) -0.1650(9) 0.202(12) Uani 1 1 d U . 1
H8A H 0.6445 0.1355 -0.1493 0.303 Uiso 1 1 calc R . 1
H8B H 0.6784 0.2821 -0.1294 0.303 Uiso 1 1 calc R . 1
H8C H 0.7581 0.1980 -0.1699 0.303 Uiso 1 1 calc R . 1
C9 C 0.6411(16) 0.3724(15) -0.2602(14) 0.168(10) Uani 1 1 d U . 1
H9A H 0.6244 0.4436 -0.2306 0.252 Uiso 1 1 calc R . 1
H9B H 0.5996 0.3868 -0.3103 0.252 Uiso 1 1 calc R . 1
H9C H 0.7267 0.3676 -0.2567 0.252 Uiso 1 1 calc R . 1
C10 C 0.2181(8) 0.2049(9) -0.1686(4) 0.0302(19) Uani 1 1 d U . 1
H10A H 0.2158 0.1100 -0.1660 0.036 Uiso 1 1 calc R . 1
H10B H 0.1400 0.2338 -0.1972 0.036 Uiso 1 1 calc R . 1
C11 C 0.2700(9) 0.4483(9) -0.0793(5) 0.040(2) Uani 1 1 d U . 1
C12 C 0.2646(11) 0.5045(10) -0.0071(6) 0.055(3) Uani 1 1 d U . 1
H12A H 0.3153 0.4541 0.0314 0.083 Uiso 1 1 calc R . 1
H12B H 0.1827 0.5021 -0.0017 0.083 Uiso 1 1 calc R . 1
H12C H 0.2924 0.5937 -0.0042 0.083 Uiso 1 1 calc R . 1
C13 C 0.3989(9) 0.4585(10) -0.0869(5) 0.044(2) Uani 1 1 d U . 1
H13A H 0.4048 0.4216 -0.1330 0.066 Uiso 1 1 calc R . 1
H13B H 0.4512 0.4113 -0.0477 0.066 Uiso 1 1 calc R . 1
H13C H 0.4227 0.5489 -0.0849 0.066 Uiso 1 1 calc R . 1
C14 C 0.1899(12) 0.5261(11) -0.1398(7) 0.066(3) Uani 1 1 d U . 1
H14A H 0.1930 0.4889 -0.1862 0.100 Uiso 1 1 calc R . 1
H14B H 0.2175 0.6153 -0.1375 0.100 Uiso 1 1 calc R . 1
H14C H 0.1082 0.5238 -0.1341 0.100 Uiso 1 1 calc R . 1
C15 C 0.0864(8) 0.2425(10) -0.0580(5) 0.039(2) Uani 1 1 d U . 1
C16 C -0.0098(11) 0.3372(13) -0.0930(6) 0.068(4) Uani 1 1 d U . 1
H16A H 0.0131 0.4240 -0.0754 0.102 Uiso 1 1 calc R . 1
H16B H -0.0847 0.3137 -0.0811 0.102 Uiso 1 1 calc R . 1
H16C H -0.0198 0.3348 -0.1452 0.102 Uiso 1 1 calc R . 1
C17 C 0.0458(11) 0.1081(12) -0.0856(6) 0.058(3) Uani 1 1 d U . 1
H17A H 0.1066 0.0452 -0.0642 0.088 Uiso 1 1 calc R . 1
H17B H 0.0333 0.1061 -0.1379 0.088 Uiso 1 1 calc R . 1
H17C H -0.0286 0.0870 -0.0724 0.088 Uiso 1 1 calc R . 1
C18 C 0.0987(10) 0.2410(13) 0.0222(5) 0.058(3) Uani 1 1 d U . 1
H18A H 0.1596 0.1786 0.0443 0.087 Uiso 1 1 calc R . 1
H18B H 0.0228 0.2169 0.0325 0.087 Uiso 1 1 calc R . 1
H18C H 0.1218 0.3266 0.0418 0.087 Uiso 1 1 calc R . 1
Ag1B Ag 0.4869(10) 0.4554(9) -0.1146(5) 0.053(3) Uani 0.087(2) 1 d PDU . 2
Ag2B Ag 0.3955(9) 0.3368(8) 0.0113(5) 0.046(3) Uani 0.087(2) 1 d PDU . 2
I1B I 0.5633(10) 0.6966(9) -0.1603(5) 0.063(3) Uani 0.087(2) 1 d PDU . 2
I2B I 0.3425(8) 0.6146(7) -0.0224(4) 0.046(3) Uani 0.087(2) 1 d PDU . 2
P1B P 0.239(3) 0.228(3) -0.076(2) 0.044(12) Uani 0.087(2) 1 d PDU . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0475(5) 0.0359(5) 0.0323(4) 0.0087(4) 0.0009(4) 0.0152(4)
Ag2 0.0464(5) 0.0306(5) 0.0246(4) 0.0043(3) -0.0021(3) 0.0088(4)
I1 0.0401(5) 0.0490(6) 0.0294(4) -0.0039(3) 0.0049(3) 0.0068(4)
I2 0.0421(5) 0.0299(4) 0.0324(4) -0.0010(3) 0.0027(3) -0.0008(3)
P1 0.0260(16) 0.0233(19) 0.0184(15) -0.0009(12) 0.0044(11) 0.0016(13)
C1 0.027(4) 0.039(5) 0.024(4) 0.000(3) 0.008(4) 0.003(4)
N2 0.033(4) 0.040(5) 0.023(4) 0.003(3) 0.009(3) -0.005(3)
C3 0.046(5) 0.053(7) 0.035(5) 0.013(4) 0.009(4) -0.010(5)
C4 0.045(5) 0.046(7) 0.032(5) 0.009(4) 0.006(4) 0.004(5)
N5 0.023(4) 0.028(4) 0.019(3) 0.000(3) 0.004(3) 0.000(3)
C6 0.031(5) 0.057(7) 0.039(5) 0.000(4) 0.014(4) -0.022(5)
C7 0.064(10) 0.100(10) 0.202(16) -0.048(12) 0.069(11) 0.007(9)
C8 0.025(7) 0.49(4) 0.084(10) 0.080(14) -0.002(7) -0.003(15)
C9 0.103(14) 0.059(8) 0.39(3) 0.047(13) 0.149(18) -0.001(9)
C10 0.024(5) 0.038(5) 0.027(4) -0.001(4) 0.004(3) -0.001(4)
C11 0.045(6) 0.022(4) 0.046(5) -0.002(4) 0.000(4) 0.002(4)
C12 0.072(8) 0.035(6) 0.058(6) -0.019(5) 0.014(6) 0.012(6)
C13 0.052(6) 0.035(6) 0.044(6) 0.006(5) 0.012(5) -0.009(5)
C14 0.069(8) 0.050(7) 0.073(7) 0.023(6) 0.002(6) 0.026(6)
C15 0.029(5) 0.052(6) 0.037(5) -0.005(5) 0.009(4) -0.002(4)
C16 0.051(7) 0.092(9) 0.061(7) 0.001(7) 0.013(6) 0.031(7)
C17 0.054(7) 0.060(6) 0.066(7) -0.005(6) 0.023(6) -0.019(5)
C18 0.041(7) 0.104(10) 0.035(5) 0.004(5) 0.024(5) -0.005(6)
Ag1B 0.076(8) 0.043(6) 0.041(5) -0.015(4) 0.017(5) -0.015(5)
Ag2B 0.068(7) 0.022(4) 0.044(5) -0.003(4) 0.008(4) 0.000(4)
I1B 0.096(8) 0.038(6) 0.061(6) 0.004(4) 0.031(5) 0.006(5)
I2B 0.070(6) 0.026(4) 0.041(5) 0.002(3) 0.014(4) 0.002(4)
P1B 0.05(2) 0.031(16) 0.05(3) -0.013(18) 0.011(14) 0.006(16)

_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
Ag1 C1 2.165(9) . ?
Ag1 I1 2.9137(12) . ?
Ag1 Ag2 2.9894(11) 3_655 ?
Ag1 I2 3.0301(10) 3_655 ?
Ag1 I2 3.0884(11) . ?
Ag1 Ag2 3.1220(11) . ?
Ag2 P1 2.443(4) . ?
Ag2 I1 2.8262(10) 3_655 ?
Ag2 Ag1 2.9894(11) 3_655 ?
Ag2 I2 2.9911(11) . ?
Ag2 I2 3.0378(11) 3_655 ?
I1 Ag2 2.8263(10) 3_655 ?
I2 Ag1 3.0301(10) 3_655 ?
I2 Ag2 3.0378(11) 3_655 ?
P1 C10 1.880(9) . ?
P1 C11 1.890(10) . ?
P1 C15 1.896(10) . ?
C1 N2 1.340(11) . ?
C1 N5 1.376(11) . ?
N2 C3 1.403(13) . ?
N2 C6 1.484(12) . ?
C3 C4 1.351(14) . ?
C3 H3 0.9500 . ?
C4 N5 1.358(11) . ?
C4 H4 0.9500 . ?
N5 C10 1.431(11) . ?
C6 C9 1.418(17) . ?
C6 C7 1.492(18) . ?
C6 C8 1.494(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.518(14) . ?
C11 C14 1.536(14) . ?
C11 C13 1.540(15) . ?
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 . ?
C15 C18 1.509(13) . ?
C15 C16 1.523(15) . ?
C15 C17 1.531(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Ag1B I1B 2.868(11) . ?
Ag1B I2B 2.984(13) 3_665 ?
Ag1B Ag2B 3.033(13) 3_665 ?
Ag1B Ag2B 3.111(11) . ?
Ag1B I2B 3.174(11) . ?
Ag2B P1B 2.443(19) . ?
Ag2B I1B 2.806(13) 3_665 ?
Ag2B I2B 2.995(10) . ?
Ag2B Ag1B 3.033(13) 3_665 ?
Ag2B I2B 3.040(13) 3_665 ?
I1B Ag2B 2.806(13) 3_665 ?
I2B Ag1B 2.984(13) 3_665 ?
I2B Ag2B 3.040(13) 3_665 ?

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
C1 Ag1 I1 121.3(2) . . ?
C1 Ag1 Ag2 170.6(2) . 3_655 ?
I1 Ag1 Ag2 57.19(3) . 3_655 ?
C1 Ag1 I2 115.2(2) . 3_655 ?
I1 Ag1 I2 107.54(3) . 3_655 ?
Ag2 Ag1 I2 59.59(2) 3_655 3_655 ?
C1 Ag1 I2 129.2(2) . . ?
I1 Ag1 I2 88.55(3) . . ?
Ag2 Ag1 I2 59.95(3) 3_655 . ?
I2 Ag1 I2 88.45(3) 3_655 . ?
C1 Ag1 Ag2 95.4(2) . . ?
I1 Ag1 Ag2 141.84(3) . . ?
Ag2 Ag1 Ag2 88.33(3) 3_655 . ?
I2 Ag1 Ag2 59.16(3) 3_655 . ?
I2 Ag1 Ag2 57.58(3) . . ?
P1 Ag2 I1 123.94(9) . 3_655 ?
P1 Ag2 Ag1 160.23(8) . 3_655 ?
I1 Ag2 Ag1 60.06(3) 3_655 3_655 ?
P1 Ag2 I2 102.47(8) . . ?
I1 Ag2 I2 111.00(3) 3_655 . ?
Ag1 Ag2 I2 60.88(3) 3_655 . ?
P1 Ag2 I2 133.12(9) . 3_655 ?
I1 Ag2 I2 91.19(3) 3_655 3_655 ?
Ag1 Ag2 I2 61.64(3) 3_655 3_655 ?
I2 Ag2 I2 90.12(3) . 3_655 ?
P1 Ag2 Ag1 88.33(9) . . ?
I1 Ag2 Ag1 147.30(4) 3_655 . ?
Ag1 Ag2 Ag1 91.67(3) 3_655 . ?
I2 Ag2 Ag1 60.65(2) . . ?
I2 Ag2 Ag1 58.91(3) 3_655 . ?
Ag2 I1 Ag1 62.75(3) 3_655 . ?
Ag2 I2 Ag1 59.53(2) . 3_655 ?
Ag2 I2 Ag2 89.88(3) . 3_655 ?
Ag1 I2 Ag2 61.93(3) 3_655 3_655 ?
Ag2 I2 Ag1 61.77(3) . . ?
Ag1 I2 Ag1 91.56(3) 3_655 . ?
Ag2 I2 Ag1 58.41(2) 3_655 . ?
C10 P1 C11 107.4(4) . . ?
C10 P1 C15 101.1(4) . . ?
C11 P1 C15 110.7(5) . . ?
C10 P1 Ag2 113.4(3) . . ?
C11 P1 Ag2 111.7(3) . . ?
C15 P1 Ag2 111.9(3) . . ?
N2 C1 N5 104.4(7) . . ?
N2 C1 Ag1 131.1(7) . . ?
N5 C1 Ag1 123.9(6) . . ?
C1 N2 C3 110.8(8) . . ?
C1 N2 C6 128.2(8) . . ?
C3 N2 C6 121.0(7) . . ?
C4 C3 N2 106.2(8) . . ?
C4 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C3 C4 N5 107.2(9) . . ?
C3 C4 H4 126.4 . . ?
N5 C4 H4 126.4 . . ?
C4 N5 C1 111.3(7) . . ?
C4 N5 C10 124.7(8) . . ?
C1 N5 C10 124.0(7) . . ?
C9 C6 N2 112.7(10) . . ?
C9 C6 C7 109.0(13) . . ?
N2 C6 C7 110.4(9) . . ?
C9 C6 C8 112.5(14) . . ?
N2 C6 C8 110.6(9) . . ?
C7 C6 C8 101.0(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 P1 116.0(6) . . ?
N5 C10 H10A 108.3 . . ?
P1 C10 H10A 108.3 . . ?
N5 C10 H10B 108.3 . . ?
P1 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C14 109.8(9) . . ?
C12 C11 C13 108.0(8) . . ?
C14 C11 C13 108.7(9) . . ?
C12 C11 P1 106.8(7) . . ?
C14 C11 P1 117.4(8) . . ?
C13 C11 P1 105.7(7) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 109.9(9) . . ?
C18 C15 C17 106.9(9) . . ?
C16 C15 C17 107.7(10) . . ?
C18 C15 P1 108.0(7) . . ?
C16 C15 P1 116.1(8) . . ?
C17 C15 P1 107.8(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
I1B Ag1B I2B 107.1(4) . 3_665 ?
I1B Ag1B Ag2B 56.7(3) . 3_665 ?
I2B Ag1B Ag2B 59.7(3) 3_665 3_665 ?
I1B Ag1B Ag2B 140.4(4) . . ?
I2B Ag1B Ag2B 59.8(3) 3_665 . ?
Ag2B Ag1B Ag2B 87.7(3) 3_665 . ?
I1B Ag1B I2B 87.4(3) . . ?
I2B Ag1B I2B 88.0(3) 3_665 . ?
Ag2B Ag1B I2B 58.6(3) 3_665 . ?
Ag2B Ag1B I2B 56.9(2) . . ?
P1B Ag2B I1B 124.4(11) . 3_665 ?
P1B Ag2B I2B 102.5(10) . . ?
I1B Ag2B I2B 108.5(4) 3_665 . ?
P1B Ag2B Ag1B 158.0(12) . 3_665 ?
I1B Ag2B Ag1B 58.7(3) 3_665 3_665 ?
I2B Ag2B Ag1B 59.3(3) . 3_665 ?
P1B Ag2B I2B 134.0(12) . 3_665 ?
I1B Ag2B I2B 91.2(4) 3_665 3_665 ?
I2B Ag2B I2B 90.3(3) . 3_665 ?
Ag1B Ag2B I2B 63.0(3) 3_665 3_665 ?
P1B Ag2B Ag1B 89.1(10) . . ?
I1B Ag2B Ag1B 146.3(5) 3_665 . ?
I2B Ag2B Ag1B 62.6(3) . . ?
Ag1B Ag2B Ag1B 92.3(3) 3_665 . ?
I2B Ag2B Ag1B 58.0(3) 3_665 . ?
Ag2B I1B Ag1B 64.6(3) 3_665 . ?
Ag1B I2B Ag2B 61.0(3) 3_665 . ?
Ag1B I2B Ag2B 62.2(3) 3_665 3_665 ?
Ag2B I2B Ag2B 89.7(3) . 3_665 ?
Ag1B I2B Ag1B 92.0(3) 3_665 . ?
Ag2B I2B Ag1B 60.5(3) . . ?
Ag2B I2B Ag1B 58.4(3) 3_665 . ?

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
C1 Ag1 Ag2 P1 28.4(3) . . . . ?
I1 Ag1 Ag2 P1 -136.36(9) . . . . ?
Ag2 Ag1 Ag2 P1 -160.22(8) 3_655 . . . ?
I2 Ag1 Ag2 P1 144.70(8) 3_655 . . . ?
I2 Ag1 Ag2 P1 -105.32(8) . . . . ?
C1 Ag1 Ag2 I1 -142.8(2) . . . 3_655 ?
I1 Ag1 Ag2 I1 52.35(11) . . . 3_655 ?
Ag2 Ag1 Ag2 I1 28.49(7) 3_655 . . 3_655 ?
I2 Ag1 Ag2 I1 -26.59(7) 3_655 . . 3_655 ?
I2 Ag1 Ag2 I1 83.39(7) . . . 3_655 ?
C1 Ag1 Ag2 Ag1 -171.3(2) . . . 3_655 ?
I1 Ag1 Ag2 Ag1 23.86(5) . . . 3_655 ?
Ag2 Ag1 Ag2 Ag1 0.0 3_655 . . 3_655 ?
I2 Ag1 Ag2 Ag1 -55.08(2) 3_655 . . 3_655 ?
I2 Ag1 Ag2 Ag1 54.90(2) . . . 3_655 ?
C1 Ag1 Ag2 I2 133.8(2) . . . . ?
I1 Ag1 Ag2 I2 -31.04(6) . . . . ?
Ag2 Ag1 Ag2 I2 -54.91(2) 3_655 . . . ?
I2 Ag1 Ag2 I2 -109.99(3) 3_655 . . . ?
C1 Ag1 Ag2 I2 -116.3(2) . . . 3_655 ?
I1 Ag1 Ag2 I2 78.94(6) . . . 3_655 ?
Ag2 Ag1 Ag2 I2 55.08(2) 3_655 . . 3_655 ?
I2 Ag1 Ag2 I2 109.99(3) . . . 3_655 ?
C1 Ag1 I1 Ag2 169.0(3) . . . 3_655 ?
I2 Ag1 I1 Ag2 33.34(3) 3_655 . . 3_655 ?
I2 Ag1 I1 Ag2 -54.57(3) . . . 3_655 ?
Ag2 Ag1 I1 Ag2 -28.76(7) . . . 3_655 ?
P1 Ag2 I2 Ag1 -168.55(10) . . . 3_655 ?
I1 Ag2 I2 Ag1 -34.33(3) 3_655 . . 3_655 ?
I2 Ag2 I2 Ag1 56.99(2) 3_655 . . 3_655 ?
Ag1 Ag2 I2 Ag1 110.58(3) . . . 3_655 ?
P1 Ag2 I2 Ag2 134.46(10) . . . 3_655 ?
I1 Ag2 I2 Ag2 -91.32(3) 3_655 . . 3_655 ?
Ag1 Ag2 I2 Ag2 -56.99(2) 3_655 . . 3_655 ?
I2 Ag2 I2 Ag2 0.0 3_655 . . 3_655 ?
Ag1 Ag2 I2 Ag2 53.59(2) . . . 3_655 ?
P1 Ag2 I2 Ag1 80.87(9) . . . . ?
I1 Ag2 I2 Ag1 -144.91(4) 3_655 . . . ?
Ag1 Ag2 I2 Ag1 -110.58(3) 3_655 . . . ?
I2 Ag2 I2 Ag1 -53.59(2) 3_655 . . . ?
C1 Ag1 I2 Ag2 -68.0(3) . . . . ?
I1 Ag1 I2 Ag2 161.42(3) . . . . ?
Ag2 Ag1 I2 Ag2 109.12(3) 3_655 . . . ?
I2 Ag1 I2 Ag2 53.82(2) 3_655 . . . ?
C1 Ag1 I2 Ag1 -121.9(3) . . . 3_655 ?
I1 Ag1 I2 Ag1 107.60(3) . . . 3_655 ?
Ag2 Ag1 I2 Ag1 55.29(2) 3_655 . . 3_655 ?
I2 Ag1 I2 Ag1 0.0 3_655 . . 3_655 ?
Ag2 Ag1 I2 Ag1 -53.82(2) . . . 3_655 ?
C1 Ag1 I2 Ag2 -177.1(3) . . . 3_655 ?
I1 Ag1 I2 Ag2 52.30(3) . . . 3_655 ?
I2 Ag1 I2 Ag2 -55.29(2) 3_655 . . 3_655 ?
Ag2 Ag1 I2 Ag2 -109.12(3) . . . 3_655 ?
I1 Ag2 P1 C10 -171.0(3) 3_655 . . . ?
Ag1 Ag2 P1 C10 -75.6(5) 3_655 . . . ?
I2 Ag2 P1 C10 -44.7(3) . . . . ?
I2 Ag2 P1 C10 57.4(3) 3_655 . . . ?
Ag1 Ag2 P1 C10 14.7(3) . . . . ?
I1 Ag2 P1 C11 67.5(4) 3_655 . . . ?
Ag1 Ag2 P1 C11 162.9(4) 3_655 . . . ?
I2 Ag2 P1 C11 -166.2(4) . . . . ?
I2 Ag2 P1 C11 -64.1(4) 3_655 . . . ?
Ag1 Ag2 P1 C11 -106.8(4) . . . . ?
I1 Ag2 P1 C15 -57.3(4) 3_655 . . . ?
Ag1 Ag2 P1 C15 38.1(5) 3_655 . . . ?
I2 Ag2 P1 C15 68.9(4) . . . . ?
I2 Ag2 P1 C15 171.1(3) 3_655 . . . ?
Ag1 Ag2 P1 C15 128.4(4) . . . . ?
I1 Ag1 C1 N2 -55.9(9) . . . . ?
Ag2 Ag1 C1 N2 22(2) 3_655 . . . ?
I2 Ag1 C1 N2 76.7(8) 3_655 . . . ?
I2 Ag1 C1 N2 -173.1(7) . . . . ?
Ag2 Ag1 C1 N2 135.1(8) . . . . ?
I1 Ag1 C1 N5 113.4(6) . . . . ?
Ag2 Ag1 C1 N5 -168.5(9) 3_655 . . . ?
I2 Ag1 C1 N5 -114.0(7) 3_655 . . . ?
I2 Ag1 C1 N5 -3.8(9) . . . . ?
Ag2 Ag1 C1 N5 -55.7(7) . . . . ?
N5 C1 N2 C3 -1.7(10) . . . . ?
Ag1 C1 N2 C3 169.1(7) . . . . ?
N5 C1 N2 C6 176.7(8) . . . . ?
Ag1 C1 N2 C6 -12.5(14) . . . . ?
C1 N2 C3 C4 0.0(11) . . . . ?
C6 N2 C3 C4 -178.5(8) . . . . ?
N2 C3 C4 N5 1.8(11) . . . . ?
C3 C4 N5 C1 -2.9(11) . . . . ?
C3 C4 N5 C10 175.8(8) . . . . ?
N2 C1 N5 C4 2.8(10) . . . . ?
Ag1 C1 N5 C4 -168.8(6) . . . . ?
N2 C1 N5 C10 -175.9(7) . . . . ?
Ag1 C1 N5 C10 12.4(11) . . . . ?
C1 N2 C6 C9 -149.4(14) . . . . ?
C3 N2 C6 C9 28.8(16) . . . . ?
C1 N2 C6 C7 88.4(14) . . . . ?
C3 N2 C6 C7 -93.4(13) . . . . ?
C1 N2 C6 C8 -22.5(17) . . . . ?
C3 N2 C6 C8 155.7(14) . . . . ?
C4 N5 C10 P1 -109.3(9) . . . . ?
C1 N5 C10 P1 69.3(10) . . . . ?
C11 P1 C10 N5 48.3(8) . . . . ?
C15 P1 C10 N5 164.4(7) . . . . ?
Ag2 P1 C10 N5 -75.6(7) . . . . ?
C10 P1 C11 C12 170.1(7) . . . . ?
C15 P1 C11 C12 60.5(8) . . . . ?
Ag2 P1 C11 C12 -65.0(8) . . . . ?
C10 P1 C11 C14 46.4(9) . . . . ?
C15 P1 C11 C14 -63.2(9) . . . . ?
Ag2 P1 C11 C14 171.3(7) . . . . ?
C10 P1 C11 C13 -75.1(7) . . . . ?
C15 P1 C11 C13 175.3(6) . . . . ?
Ag2 P1 C11 C13 49.9(7) . . . . ?
C10 P1 C15 C18 158.3(8) . . . . ?
C11 P1 C15 C18 -88.1(8) . . . . ?
Ag2 P1 C15 C18 37.2(8) . . . . ?
C10 P1 C15 C16 -77.7(9) . . . . ?
C11 P1 C15 C16 35.8(9) . . . . ?
Ag2 P1 C15 C16 161.2(7) . . . . ?
C10 P1 C15 C17 43.2(8) . . . . ?
C11 P1 C15 C17 156.7(7) . . . . ?
Ag2 P1 C15 C17 -77.9(7) . . . . ?
I1B Ag1B Ag2B P1B 133.7(13) . . . . ?
I2B Ag1B Ag2B P1B -146.0(11) 3_665 . . . ?
Ag2B Ag1B Ag2B P1B 158.0(11) 3_665 . . . ?
I2B Ag1B Ag2B P1B 104.6(11) . . . . ?
I1B Ag1B Ag2B I1B -53.2(13) . . . 3_665 ?
I2B Ag1B Ag2B I1B 27.0(7) 3_665 . . 3_665 ?
Ag2B Ag1B Ag2B I1B -28.9(7) 3_665 . . 3_665 ?
I2B Ag1B Ag2B I1B -82.3(8) . . . 3_665 ?
I1B Ag1B Ag2B I2B 29.1(7) . . . . ?
I2B Ag1B Ag2B I2B 109.3(3) 3_665 . . . ?
Ag2B Ag1B Ag2B I2B 53.4(3) 3_665 . . . ?
I1B Ag1B Ag2B Ag1B -24.3(7) . . . 3_665 ?
I2B Ag1B Ag2B Ag1B 55.9(3) 3_665 . . 3_665 ?
Ag2B Ag1B Ag2B Ag1B 0.0 3_665 . . 3_665 ?
I2B Ag1B Ag2B Ag1B -53.4(3) . . . 3_665 ?
I1B Ag1B Ag2B I2B -80.2(7) . . . 3_665 ?
Ag2B Ag1B Ag2B I2B -55.9(3) 3_665 . . 3_665 ?
I2B Ag1B Ag2B I2B -109.3(3) . . . 3_665 ?
I2B Ag1B I1B Ag2B -33.5(4) 3_665 . . 3_665 ?
Ag2B Ag1B I1B Ag2B 29.5(8) . . . 3_665 ?
I2B Ag1B I1B Ag2B 53.6(3) . . . 3_665 ?
P1B Ag2B I2B Ag1B 166.6(12) . . . 3_665 ?
I1B Ag2B I2B Ag1B 33.4(4) 3_665 . . 3_665 ?
I2B Ag2B I2B Ag1B -57.9(3) 3_665 . . 3_665 ?
Ag1B Ag2B I2B Ag1B -111.1(3) . . . 3_665 ?
P1B Ag2B I2B Ag2B -135.5(12) . . . 3_665 ?
I1B Ag2B I2B Ag2B 91.4(4) 3_665 . . 3_665 ?
Ag1B Ag2B I2B Ag2B 57.9(3) 3_665 . . 3_665 ?
I2B Ag2B I2B Ag2B 0.0 3_665 . . 3_665 ?
Ag1B Ag2B I2B Ag2B -53.2(3) . . . 3_665 ?
P1B Ag2B I2B Ag1B -82.3(12) . . . . ?
I1B Ag2B I2B Ag1B 144.5(5) 3_665 . . . ?
Ag1B Ag2B I2B Ag1B 111.1(3) 3_665 . . . ?
I2B Ag2B I2B Ag1B 53.2(3) 3_665 . . . ?
I1B Ag1B I2B Ag1B -107.2(4) . . . 3_665 ?
I2B Ag1B I2B Ag1B 0.0 3_665 . . 3_665 ?
Ag2B Ag1B I2B Ag1B -55.2(3) 3_665 . . 3_665 ?
Ag2B Ag1B I2B Ag1B 54.7(3) . . . 3_665 ?
I1B Ag1B I2B Ag2B -161.9(4) . . . . ?
I2B Ag1B I2B Ag2B -54.7(3) 3_665 . . . ?
Ag2B Ag1B I2B Ag2B -109.9(3) 3_665 . . . ?
I1B Ag1B I2B Ag2B -52.0(3) . . . 3_665 ?
I2B Ag1B I2B Ag2B 55.2(3) 3_665 . . 3_665 ?
Ag2B Ag1B I2B Ag2B 109.9(3) . . . 3_665 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.41
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.196
_database_code_depnum_ccdc_archive 'CCDC 934934'
#######################################################################
#
#                 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_mbi24

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'in manuscript Mes-5'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H38 B F4 N2 P Pd'
_chemical_formula_weight         578.74

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   11.8866(10)
_cell_length_b                   12.0415(9)
_cell_length_c                   19.0193(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.380(2)
_cell_angle_gamma                90.00
_cell_volume                     2648.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5270
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.78

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9385
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27910
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.14
_reflns_number_total             4726
_reflns_number_gt                3491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0261P)^2^+2.9214P] where P=(Fo^2^+2Fc^2^)/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         4726
_refine_ls_number_parameters     375
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.049
_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 0.12393(3) 0.62174(2) 0.185397(17) 0.02501(11) Uani 1 1 d D . .
C31 C 0.102(2) 0.5438(18) 0.2848(12) 0.045(6) Uani 0.607(19) 1 d PD A 1
H31A H 0.1042 0.4616 0.2862 0.053 Uiso 0.607(19) 1 calc PR A 1
H31B H 0.1435 0.5789 0.3307 0.053 Uiso 0.607(19) 1 calc PR A 1
C32 C -0.0012(9) 0.5928(11) 0.2492(6) 0.046(4) Uani 0.607(19) 1 d PD A 1
H32 H -0.0699 0.5449 0.2294 0.055 Uiso 0.607(19) 1 calc PR A 1
C33 C -0.004(2) 0.703(2) 0.2314(13) 0.048(7) Uani 0.607(19) 1 d PD A 1
H33A H 0.0249 0.7558 0.2714 0.057 Uiso 0.607(19) 1 calc PR A 1
H33B H -0.0749 0.7295 0.1969 0.057 Uiso 0.607(19) 1 calc PR A 1
C31B C 0.086(3) 0.522(2) 0.2726(17) 0.048(11) Uani 0.393(19) 1 d PD A 2
H31C H 0.0234 0.4663 0.2590 0.058 Uiso 0.393(19) 1 calc PR A 2
H31D H 0.1524 0.4969 0.3105 0.058 Uiso 0.393(19) 1 calc PR A 2
C32B C 0.0513(18) 0.6313(16) 0.2768(8) 0.047(6) Uani 0.393(19) 1 d PD A 2
H32B H 0.0935 0.6764 0.3188 0.057 Uiso 0.393(19) 1 calc PR A 2
C33B C -0.021(3) 0.686(3) 0.2218(19) 0.061(13) Uani 0.393(19) 1 d PD A 2
H33C H -0.0253 0.7679 0.2265 0.073 Uiso 0.393(19) 1 calc PR A 2
H33D H -0.0971 0.6510 0.2016 0.073 Uiso 0.393(19) 1 calc PR A 2
P1 P 0.13542(9) 0.72650(8) 0.08662(6) 0.0247(3) Uani 1 1 d . A .
C1 C 0.2577(3) 0.5393(3) 0.1602(2) 0.0252(9) Uani 1 1 d . A .
N2 N 0.2862(3) 0.5580(3) 0.09615(18) 0.0297(8) Uani 1 1 d . . .
C3 C 0.3871(4) 0.5034(4) 0.0923(3) 0.0432(12) Uani 1 1 d . A .
H3 H 0.4242 0.5043 0.0531 0.052 Uiso 1 1 calc R . .
C4 C 0.4217(4) 0.4496(4) 0.1547(2) 0.0423(12) Uani 1 1 d . . .
H4 H 0.4888 0.4044 0.1684 0.051 Uiso 1 1 calc R A .
N5 N 0.3428(3) 0.4711(3) 0.19595(18) 0.0294(8) Uani 1 1 d . A .
C10 C 0.2186(4) 0.6317(3) 0.0417(2) 0.0331(10) Uani 1 1 d . A .
H10A H 0.1654 0.5878 0.0042 0.040 Uiso 1 1 calc R . .
H10B H 0.2706 0.6749 0.0182 0.040 Uiso 1 1 calc R . .
C11 C 0.0005(4) 0.7528(3) 0.0157(2) 0.0315(10) Uani 1 1 d . . .
C12 C -0.0726(4) 0.8406(4) 0.0415(3) 0.0572(15) Uani 1 1 d . A .
H12A H -0.0345 0.9130 0.0431 0.086 Uiso 1 1 calc R . .
H12B H -0.0816 0.8212 0.0900 0.086 Uiso 1 1 calc R . .
H12C H -0.1489 0.8441 0.0082 0.086 Uiso 1 1 calc R . .
C13 C -0.0673(4) 0.6436(4) 0.0049(3) 0.0584(15) Uani 1 1 d . A .
H13A H -0.0242 0.5879 -0.0158 0.088 Uiso 1 1 calc R . .
H13B H -0.1429 0.6558 -0.0281 0.088 Uiso 1 1 calc R . .
H13C H -0.0783 0.6172 0.0516 0.088 Uiso 1 1 calc R . .
C14 C 0.0232(4) 0.7891(4) -0.0569(3) 0.0593(15) Uani 1 1 d . A .
H14A H 0.0694 0.7323 -0.0741 0.089 Uiso 1 1 calc R . .
H14B H 0.0653 0.8597 -0.0508 0.089 Uiso 1 1 calc R . .
H14C H -0.0507 0.7983 -0.0921 0.089 Uiso 1 1 calc R . .
C15 C 0.2299(4) 0.8517(3) 0.1088(2) 0.0343(11) Uani 1 1 d . . .
C16 C 0.2625(5) 0.9068(4) 0.0434(3) 0.0631(16) Uani 1 1 d . A .
H16A H 0.2989 0.8518 0.0178 0.095 Uiso 1 1 calc R . .
H16B H 0.3168 0.9678 0.0601 0.095 Uiso 1 1 calc R . .
H16C H 0.1927 0.9361 0.0108 0.095 Uiso 1 1 calc R . .
C17 C 0.1722(5) 0.9364(4) 0.1488(3) 0.0580(15) Uani 1 1 d . A .
H17A H 0.1044 0.9680 0.1154 0.087 Uiso 1 1 calc R . .
H17B H 0.2272 0.9959 0.1678 0.087 Uiso 1 1 calc R . .
H17C H 0.1480 0.8998 0.1889 0.087 Uiso 1 1 calc R . .
C18 C 0.3407(4) 0.8123(4) 0.1605(3) 0.0518(14) Uani 1 1 d . A .
H18A H 0.3799 0.7583 0.1359 0.078 Uiso 1 1 calc R . .
H18B H 0.3216 0.7774 0.2028 0.078 Uiso 1 1 calc R . .
H18C H 0.3917 0.8760 0.1761 0.078 Uiso 1 1 calc R . .
C21 C 0.3525(3) 0.4248(3) 0.2674(2) 0.0276(10) Uani 1 1 d . . .
C22 C 0.3234(3) 0.3138(3) 0.2722(2) 0.0303(10) Uani 1 1 d . A .
C23 C 0.3381(4) 0.2688(4) 0.3416(2) 0.0382(11) Uani 1 1 d . . .
H23 H 0.3198 0.1928 0.3466 0.046 Uiso 1 1 calc R A .
C24 C 0.3784(4) 0.3313(4) 0.4029(2) 0.0371(11) Uani 1 1 d . A .
C25 C 0.4039(4) 0.4424(4) 0.3948(2) 0.0380(11) Uani 1 1 d . . .
H25 H 0.4295 0.4868 0.4367 0.046 Uiso 1 1 calc R A .
C26 C 0.3931(3) 0.4907(3) 0.3275(2) 0.0329(11) Uani 1 1 d . A .
C27 C 0.2762(4) 0.2447(4) 0.2067(3) 0.0490(13) Uani 1 1 d . . .
H27A H 0.2048 0.2783 0.1787 0.074 Uiso 1 1 calc R A .
H27B H 0.2598 0.1697 0.2217 0.074 Uiso 1 1 calc R . .
H27C H 0.3332 0.2406 0.1769 0.074 Uiso 1 1 calc R . .
C28 C 0.3974(4) 0.2791(4) 0.4772(2) 0.0524(14) Uani 1 1 d . . .
H28A H 0.3566 0.2079 0.4736 0.079 Uiso 1 1 calc R A .
H28B H 0.3675 0.3288 0.5095 0.079 Uiso 1 1 calc R . .
H28C H 0.4802 0.2669 0.4967 0.079 Uiso 1 1 calc R . .
C29 C 0.4257(5) 0.6105(4) 0.3211(3) 0.0534(14) Uani 1 1 d . . .
H29A H 0.3556 0.6561 0.3096 0.080 Uiso 1 1 calc R A .
H29B H 0.4676 0.6180 0.2826 0.080 Uiso 1 1 calc R . .
H29C H 0.4753 0.6353 0.3670 0.080 Uiso 1 1 calc R . .
B1 B 0.7202(10) 0.4306(10) 0.1280(7) 0.0514(16) Uani 0.524(17) 1 d PDU B 1
F1 F 0.8055(11) 0.3551(10) 0.1474(5) 0.128(7) Uani 0.524(17) 1 d PDU B 1
F2 F 0.7588(11) 0.5141(6) 0.0932(5) 0.090(5) Uani 0.524(17) 1 d PDU B 1
F3 F 0.6311(7) 0.3827(9) 0.0806(5) 0.074(4) Uani 0.524(17) 1 d PDU B 1
F4 F 0.6911(13) 0.4803(7) 0.1853(6) 0.064(3) Uani 0.524(17) 1 d PDU B 1
B1B B 0.7265(11) 0.4184(12) 0.1281(7) 0.0514(16) Uani 0.476(17) 1 d PDU B 2
F1B F 0.6548(12) 0.4702(15) 0.0737(5) 0.136(10) Uani 0.476(17) 1 d PDU B 2
F2B F 0.7107(16) 0.3102(9) 0.1135(8) 0.160(7) Uani 0.476(17) 1 d PDU B 2
F3B F 0.8365(7) 0.4381(11) 0.1290(6) 0.094(6) Uani 0.476(17) 1 d PDU B 2
F4B F 0.6932(14) 0.431(2) 0.1902(7) 0.160(8) Uani 0.476(17) 1 d PDU B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.02395(18) 0.02566(17) 0.02686(19) 0.00179(15) 0.00884(14) 0.00183(15)
C31 0.058(11) 0.042(10) 0.040(7) 0.017(8) 0.024(7) 0.017(10)
C32 0.035(7) 0.073(9) 0.035(7) 0.007(6) 0.020(5) -0.002(5)
C33 0.056(12) 0.050(9) 0.051(10) 0.003(8) 0.042(9) 0.022(9)
C31B 0.045(16) 0.050(15) 0.06(2) 0.013(11) 0.039(16) -0.010(10)
C32B 0.057(13) 0.071(14) 0.023(9) -0.006(9) 0.027(9) -0.006(10)
C33B 0.049(15) 0.06(2) 0.08(2) 0.03(2) 0.041(14) 0.011(14)
P1 0.0256(6) 0.0238(5) 0.0246(6) 0.0011(5) 0.0053(5) 0.0017(5)
C1 0.025(2) 0.025(2) 0.025(2) -0.0002(18) 0.0032(19) 0.0004(18)
N2 0.032(2) 0.0328(19) 0.026(2) 0.0051(16) 0.0108(17) 0.0111(16)
C3 0.042(3) 0.054(3) 0.042(3) 0.006(2) 0.025(2) 0.023(2)
C4 0.033(3) 0.052(3) 0.043(3) 0.013(2) 0.013(2) 0.023(2)
N5 0.024(2) 0.037(2) 0.028(2) 0.0053(17) 0.0069(16) 0.0074(16)
C10 0.034(3) 0.035(2) 0.030(3) 0.005(2) 0.008(2) 0.009(2)
C11 0.029(3) 0.025(2) 0.036(3) 0.0020(19) 0.000(2) 0.0018(19)
C12 0.040(3) 0.052(3) 0.070(4) -0.003(3) -0.006(3) 0.020(2)
C13 0.044(3) 0.039(3) 0.077(4) 0.005(3) -0.018(3) -0.004(2)
C14 0.054(4) 0.074(4) 0.041(3) 0.015(3) -0.008(3) 0.000(3)
C15 0.035(3) 0.030(2) 0.034(3) 0.006(2) 0.001(2) -0.007(2)
C16 0.066(4) 0.059(3) 0.058(4) 0.025(3) 0.001(3) -0.026(3)
C17 0.065(4) 0.032(3) 0.069(4) -0.017(3) 0.000(3) -0.007(3)
C18 0.036(3) 0.047(3) 0.061(4) 0.010(3) -0.012(3) -0.016(2)
C21 0.020(2) 0.034(2) 0.029(3) 0.002(2) 0.005(2) 0.0053(18)
C22 0.020(2) 0.037(3) 0.031(3) 0.001(2) -0.001(2) 0.0029(19)
C23 0.027(3) 0.039(3) 0.047(3) 0.009(2) 0.004(2) 0.002(2)
C24 0.029(3) 0.049(3) 0.032(3) 0.012(2) 0.005(2) 0.004(2)
C25 0.036(3) 0.046(3) 0.027(3) -0.003(2) -0.003(2) 0.004(2)
C26 0.027(3) 0.038(2) 0.032(3) 0.005(2) 0.002(2) 0.005(2)
C27 0.049(3) 0.044(3) 0.049(3) -0.008(2) 0.002(3) -0.002(2)
C28 0.049(3) 0.072(3) 0.033(3) 0.018(3) 0.003(3) 0.007(3)
C29 0.065(4) 0.046(3) 0.042(3) 0.000(3) -0.002(3) -0.011(3)
B1 0.042(4) 0.084(5) 0.031(3) 0.005(3) 0.013(3) 0.010(3)
F1 0.125(12) 0.127(11) 0.114(8) -0.004(7) -0.011(7) 0.092(10)
F2 0.134(12) 0.062(5) 0.099(7) -0.021(4) 0.077(8) -0.028(6)
F3 0.051(5) 0.109(8) 0.067(6) -0.040(6) 0.025(4) -0.032(5)
F4 0.094(7) 0.068(5) 0.033(5) -0.014(3) 0.020(5) 0.009(4)
B1B 0.042(4) 0.084(5) 0.031(3) 0.005(3) 0.013(3) 0.010(3)
F1B 0.134(14) 0.233(19) 0.041(5) 0.033(10) 0.022(7) 0.126(16)
F2B 0.202(18) 0.103(7) 0.178(14) 0.045(7) 0.053(13) -0.072(9)
F3B 0.057(5) 0.136(13) 0.098(9) -0.060(9) 0.035(5) -0.026(7)
F4B 0.067(8) 0.39(2) 0.032(5) 0.034(10) 0.022(5) 0.067(14)

_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 C1 2.024(4) . ?
Pd1 C32B 2.115(11) . ?
Pd1 C33B 2.147(15) . ?
Pd1 C32 2.154(8) . ?
Pd1 C33 2.161(10) . ?
Pd1 C31B 2.177(14) . ?
Pd1 C31 2.178(10) . ?
Pd1 P1 2.2932(11) . ?
C31 C32 1.392(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.37(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31B C32B 1.38(2) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.36(2) . ?
C32B H32B 1.0000 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
P1 C10 1.844(4) . ?
P1 C11 1.868(4) . ?
P1 C15 1.869(4) . ?
C1 N2 1.357(5) . ?
C1 N5 1.357(5) . ?
N2 C3 1.385(5) . ?
N2 C10 1.456(5) . ?
C3 C4 1.331(6) . ?
C3 H3 0.9500 . ?
C4 N5 1.379(5) . ?
C4 H4 0.9500 . ?
N5 C21 1.448(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.520(6) . ?
C11 C14 1.529(6) . ?
C11 C13 1.532(6) . ?
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 . ?
C15 C18 1.525(6) . ?
C15 C17 1.527(6) . ?
C15 C16 1.537(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C26 1.383(6) . ?
C21 C22 1.389(6) . ?
C22 C23 1.401(6) . ?
C22 C27 1.494(6) . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(6) . ?
C24 C28 1.515(6) . ?
C25 C26 1.384(6) . ?
C25 H25 0.9500 . ?
C26 C29 1.506(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B1 F2 1.342(11) . ?
B1 F1 1.348(11) . ?
B1 F3 1.351(11) . ?
B1 F4 1.357(11) . ?
B1B F3B 1.324(12) . ?
B1B F1B 1.334(12) . ?
B1B F2B 1.336(12) . ?
B1B F4B 1.340(11) . ?

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
C1 Pd1 C32B 135.5(5) . . ?
C1 Pd1 C33B 170.9(8) . . ?
C32B Pd1 C33B 37.3(6) . . ?
C1 Pd1 C32 137.4(3) . . ?
C32B Pd1 C32 23.0(4) . . ?
C33B Pd1 C32 33.5(10) . . ?
C1 Pd1 C33 170.1(6) . . ?
C32B Pd1 C33 35.1(9) . . ?
C33B Pd1 C33 8(2) . . ?
C32 Pd1 C33 37.0(5) . . ?
C1 Pd1 C31B 103.0(6) . . ?
C32B Pd1 C31B 37.5(6) . . ?
C33B Pd1 C31B 68.1(8) . . ?
C32 Pd1 C31B 35.7(9) . . ?
C33 Pd1 C31B 69.4(9) . . ?
C1 Pd1 C31 104.5(4) . . ?
C32B Pd1 C31 32.6(8) . . ?
C33B Pd1 C31 67.1(8) . . ?
C32 Pd1 C31 37.5(5) . . ?
C33 Pd1 C31 67.0(5) . . ?
C31B Pd1 C31 10(2) . . ?
C1 Pd1 P1 82.94(11) . . ?
C32B Pd1 P1 139.1(5) . . ?
C33B Pd1 P1 105.7(6) . . ?
C32 Pd1 P1 136.9(3) . . ?
C33 Pd1 P1 105.3(4) . . ?
C31B Pd1 P1 171.5(11) . . ?
C31 Pd1 P1 171.6(5) . . ?
C32 C31 Pd1 70.3(6) . . ?
C32 C31 H31A 116.6 . . ?
Pd1 C31 H31A 116.6 . . ?
C32 C31 H31B 116.6 . . ?
Pd1 C31 H31B 116.6 . . ?
H31A C31 H31B 113.6 . . ?
C33 C32 C31 120(2) . . ?
C33 C32 Pd1 71.8(5) . . ?
C31 C32 Pd1 72.2(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
Pd1 C32 H32 119.5 . . ?
C32 C33 Pd1 71.2(6) . . ?
C32 C33 H33A 116.5 . . ?
Pd1 C33 H33A 116.5 . . ?
C32 C33 H33B 116.5 . . ?
Pd1 C33 H33B 116.5 . . ?
H33A C33 H33B 113.5 . . ?
C32B C31B Pd1 68.8(7) . . ?
C32B C31B H31C 116.8 . . ?
Pd1 C31B H31C 116.8 . . ?
C32B C31B H31D 116.8 . . ?
Pd1 C31B H31D 116.8 . . ?
H31C C31B H31D 113.8 . . ?
C33B C32B C31B 124(3) . . ?
C33B C32B Pd1 72.6(8) . . ?
C31B C32B Pd1 73.7(8) . . ?
C33B C32B H32B 117.5 . . ?
C31B C32B H32B 117.5 . . ?
Pd1 C32B H32B 117.5 . . ?
C32B C33B Pd1 70.1(8) . . ?
C32B C33B H33C 116.6 . . ?
Pd1 C33B H33C 116.6 . . ?
C32B C33B H33D 116.6 . . ?
Pd1 C33B H33D 116.6 . . ?
H33C C33B H33D 113.6 . . ?
C10 P1 C11 103.49(19) . . ?
C10 P1 C15 104.2(2) . . ?
C11 P1 C15 113.38(18) . . ?
C10 P1 Pd1 100.31(13) . . ?
C11 P1 Pd1 118.76(14) . . ?
C15 P1 Pd1 113.89(14) . . ?
N2 C1 N5 103.8(3) . . ?
N2 C1 Pd1 120.3(3) . . ?
N5 C1 Pd1 135.6(3) . . ?
C1 N2 C3 111.6(3) . . ?
C1 N2 C10 121.9(3) . . ?
C3 N2 C10 126.4(3) . . ?
C4 C3 N2 106.1(4) . . ?
C4 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C3 C4 N5 107.8(4) . . ?
C3 C4 H4 126.1 . . ?
N5 C4 H4 126.1 . . ?
C1 N5 C4 110.8(3) . . ?
C1 N5 C21 126.2(3) . . ?
C4 N5 C21 123.0(3) . . ?
N2 C10 P1 108.3(3) . . ?
N2 C10 H10A 110.0 . . ?
P1 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
P1 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C14 109.1(4) . . ?
C12 C11 C13 108.5(4) . . ?
C14 C11 C13 108.7(4) . . ?
C12 C11 P1 110.1(3) . . ?
C14 C11 P1 113.5(3) . . ?
C13 C11 P1 106.8(3) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 107.9(4) . . ?
C18 C15 C16 108.3(4) . . ?
C17 C15 C16 109.9(4) . . ?
C18 C15 P1 106.2(3) . . ?
C17 C15 P1 109.6(3) . . ?
C16 C15 P1 114.6(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 122.8(4) . . ?
C26 C21 N5 119.4(4) . . ?
C22 C21 N5 117.7(4) . . ?
C21 C22 C23 117.1(4) . . ?
C21 C22 C27 122.2(4) . . ?
C23 C22 C27 120.7(4) . . ?
C24 C23 C22 122.0(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.3(4) . . ?
C23 C24 C28 120.7(4) . . ?
C25 C24 C28 121.0(4) . . ?
C26 C25 C24 122.1(4) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C21 C26 C25 117.6(4) . . ?
C21 C26 C29 122.0(4) . . ?
C25 C26 C29 120.4(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F2 B1 F1 108.6(11) . . ?
F2 B1 F3 107.2(10) . . ?
F1 B1 F3 108.6(10) . . ?
F2 B1 F4 104.3(10) . . ?
F1 B1 F4 113.0(10) . . ?
F3 B1 F4 114.7(10) . . ?
F3B B1B F1B 112.2(12) . . ?
F3B B1B F2B 105.6(11) . . ?
F1B B1B F2B 105.1(12) . . ?
F3B B1B F4B 117.4(13) . . ?
F1B B1B F4B 111.3(12) . . ?
F2B B1B F4B 104.0(13) . . ?

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
C1 Pd1 C31 C32 -155.9(12) . . . . ?
C32B Pd1 C31 C32 39.8(9) . . . . ?
C33B Pd1 C31 C32 20(2) . . . . ?
C33 Pd1 C31 C32 29.4(16) . . . . ?
C31B Pd1 C31 C32 -73(7) . . . . ?
P1 Pd1 C31 C32 52(7) . . . . ?
Pd1 C31 C32 C33 -55.5(16) . . . . ?
C1 Pd1 C32 C33 167.2(14) . . . . ?
C32B Pd1 C32 C33 69(2) . . . . ?
C33B Pd1 C32 C33 -13(4) . . . . ?
C31B Pd1 C32 C33 148(3) . . . . ?
C31 Pd1 C32 C33 131(3) . . . . ?
P1 Pd1 C32 C33 -39.0(18) . . . . ?
C1 Pd1 C32 C31 35.8(18) . . . . ?
C32B Pd1 C32 C31 -62(2) . . . . ?
C33B Pd1 C32 C31 -145(3) . . . . ?
C33 Pd1 C32 C31 -131(3) . . . . ?
C31B Pd1 C32 C31 16(3) . . . . ?
P1 Pd1 C32 C31 -170.4(14) . . . . ?
C31 C32 C33 Pd1 55.7(16) . . . . ?
C1 Pd1 C33 C32 -61(6) . . . . ?
C32B Pd1 C33 C32 -39.5(8) . . . . ?
C33B Pd1 C33 C32 60(7) . . . . ?
C31B Pd1 C33 C32 -19.5(18) . . . . ?
C31 Pd1 C33 C32 -29.7(16) . . . . ?
P1 Pd1 C33 C32 153.5(12) . . . . ?
C1 Pd1 C31B C32B 154.4(17) . . . . ?
C33B Pd1 C31B C32B -28(2) . . . . ?
C32 Pd1 C31B C32B -39.0(9) . . . . ?
C33 Pd1 C31B C32B -18.9(19) . . . . ?
C31 Pd1 C31B C32B 55(5) . . . . ?
P1 Pd1 C31B C32B -71(8) . . . . ?
Pd1 C31B C32B C33B 55(3) . . . . ?
C1 Pd1 C32B C33B -171(2) . . . . ?
C32 Pd1 C32B C33B -65(3) . . . . ?
C33 Pd1 C32B C33B 14(4) . . . . ?
C31B Pd1 C32B C33B -135(4) . . . . ?
C31 Pd1 C32B C33B -149(4) . . . . ?
P1 Pd1 C32B C33B 33(3) . . . . ?
C1 Pd1 C32B C31B -37(3) . . . . ?
C33B Pd1 C32B C31B 135(4) . . . . ?
C32 Pd1 C32B C31B 70(3) . . . . ?
C33 Pd1 C32B C31B 148(3) . . . . ?
C31 Pd1 C32B C31B -15(4) . . . . ?
P1 Pd1 C32B C31B 168(2) . . . . ?
C31B C32B C33B Pd1 -56(3) . . . . ?
C1 Pd1 C33B C32B 41(11) . . . . ?
C32 Pd1 C33B C32B 39.8(9) . . . . ?
C33 Pd1 C33B C32B -70(7) . . . . ?
C31B Pd1 C33B C32B 28(2) . . . . ?
C31 Pd1 C33B C32B 17(2) . . . . ?
P1 Pd1 C33B C32B -158.2(18) . . . . ?
C1 Pd1 P1 C10 18.45(18) . . . . ?
C32B Pd1 P1 C10 -178.6(9) . . . . ?
C33B Pd1 P1 C10 -158.5(16) . . . . ?
C32 Pd1 P1 C10 -144.1(6) . . . . ?
C33 Pd1 P1 C10 -167.2(10) . . . . ?
C31B Pd1 P1 C10 -117(6) . . . . ?
C31 Pd1 P1 C10 172(6) . . . . ?
C1 Pd1 P1 C11 130.19(18) . . . . ?
C32B Pd1 P1 C11 -66.9(10) . . . . ?
C33B Pd1 P1 C11 -46.8(16) . . . . ?
C32 Pd1 P1 C11 -32.3(6) . . . . ?
C33 Pd1 P1 C11 -55.4(10) . . . . ?
C31B Pd1 P1 C11 -5(6) . . . . ?
C31 Pd1 P1 C11 -77(6) . . . . ?
C1 Pd1 P1 C15 -92.24(19) . . . . ?
C32B Pd1 P1 C15 70.7(10) . . . . ?
C33B Pd1 P1 C15 90.8(16) . . . . ?
C32 Pd1 P1 C15 105.3(6) . . . . ?
C33 Pd1 P1 C15 82.1(10) . . . . ?
C31B Pd1 P1 C15 133(6) . . . . ?
C31 Pd1 P1 C15 61(6) . . . . ?
C32B Pd1 C1 N2 -175.6(9) . . . . ?
C33B Pd1 C1 N2 150(9) . . . . ?
C32 Pd1 C1 N2 150.8(6) . . . . ?
C33 Pd1 C1 N2 -158(5) . . . . ?
C31B Pd1 C1 N2 162.3(14) . . . . ?
C31 Pd1 C1 N2 172.3(10) . . . . ?
P1 Pd1 C1 N2 -11.6(3) . . . . ?
C32B Pd1 C1 N5 -4.3(10) . . . . ?
C33B Pd1 C1 N5 -39(9) . . . . ?
C32 Pd1 C1 N5 -37.9(7) . . . . ?
C33 Pd1 C1 N5 13(5) . . . . ?
C31B Pd1 C1 N5 -26.4(14) . . . . ?
C31 Pd1 C1 N5 -16.4(10) . . . . ?
P1 Pd1 C1 N5 159.7(4) . . . . ?
N5 C1 N2 C3 -0.4(4) . . . . ?
Pd1 C1 N2 C3 173.3(3) . . . . ?
N5 C1 N2 C10 -177.6(3) . . . . ?
Pd1 C1 N2 C10 -3.9(5) . . . . ?
C1 N2 C3 C4 0.3(5) . . . . ?
C10 N2 C3 C4 177.3(4) . . . . ?
N2 C3 C4 N5 0.0(5) . . . . ?
N2 C1 N5 C4 0.4(4) . . . . ?
Pd1 C1 N5 C4 -171.8(3) . . . . ?
N2 C1 N5 C21 -179.2(4) . . . . ?
Pd1 C1 N5 C21 8.5(6) . . . . ?
C3 C4 N5 C1 -0.3(5) . . . . ?
C3 C4 N5 C21 179.4(4) . . . . ?
C1 N2 C10 P1 21.2(5) . . . . ?
C3 N2 C10 P1 -155.6(4) . . . . ?
C11 P1 C10 N2 -148.1(3) . . . . ?
C15 P1 C10 N2 93.1(3) . . . . ?
Pd1 P1 C10 N2 -24.9(3) . . . . ?
C10 P1 C11 C12 -173.7(3) . . . . ?
C15 P1 C11 C12 -61.5(4) . . . . ?
Pd1 P1 C11 C12 76.3(3) . . . . ?
C10 P1 C11 C14 -51.1(4) . . . . ?
C15 P1 C11 C14 61.1(4) . . . . ?
Pd1 P1 C11 C14 -161.1(3) . . . . ?
C10 P1 C11 C13 68.7(4) . . . . ?
C15 P1 C11 C13 -179.1(3) . . . . ?
Pd1 P1 C11 C13 -41.3(4) . . . . ?
C10 P1 C15 C18 -61.9(3) . . . . ?
C11 P1 C15 C18 -173.8(3) . . . . ?
Pd1 P1 C15 C18 46.4(3) . . . . ?
C10 P1 C15 C17 -178.3(3) . . . . ?
C11 P1 C15 C17 69.9(4) . . . . ?
Pd1 P1 C15 C17 -70.0(3) . . . . ?
C10 P1 C15 C16 57.6(4) . . . . ?
C11 P1 C15 C16 -54.2(4) . . . . ?
Pd1 P1 C15 C16 165.9(3) . . . . ?
C1 N5 C21 C26 -78.0(5) . . . . ?
C4 N5 C21 C26 102.4(5) . . . . ?
C1 N5 C21 C22 103.9(5) . . . . ?
C4 N5 C21 C22 -75.7(5) . . . . ?
C26 C21 C22 C23 -0.8(6) . . . . ?
N5 C21 C22 C23 177.2(3) . . . . ?
C26 C21 C22 C27 178.1(4) . . . . ?
N5 C21 C22 C27 -3.9(6) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C27 C22 C23 C24 -178.2(4) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C22 C23 C24 C28 -177.9(4) . . . . ?
C23 C24 C25 C26 -1.9(7) . . . . ?
C28 C24 C25 C26 176.5(4) . . . . ?
C22 C21 C26 C25 -0.4(6) . . . . ?
N5 C21 C26 C25 -178.4(4) . . . . ?
C22 C21 C26 C29 179.2(4) . . . . ?
N5 C21 C26 C29 1.2(6) . . . . ?
C24 C25 C26 C21 1.8(6) . . . . ?
C24 C25 C26 C29 -177.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 934935'
#######################################################################
#
#                 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_mbi23

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'in manuscript tBu-5'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H36 B F4 N2 P Pd'
_chemical_formula_weight         516.68

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6630(11)
_cell_length_b                   20.616(2)
_cell_length_c                   12.8353(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.823(2)
_cell_angle_gamma                90.00
_cell_volume                     2390.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4581
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.09

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34161
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.19
_reflns_number_total             4288
_reflns_number_gt                3103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0239P)^2^+6.4996P] where P=(Fo^2^+2Fc^2^)/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         4288
_refine_ls_number_parameters     336
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.040
_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
P1 P 0.11370(15) 0.05513(7) 0.25334(12) 0.0307(3) Uani 1 1 d . A .
C1 C 0.2191(5) 0.1291(2) 0.1051(4) 0.0311(12) Uani 1 1 d . A .
N2 N 0.2875(5) 0.0707(2) 0.1336(4) 0.0339(10) Uani 1 1 d . . .
C3 C 0.4141(6) 0.0677(3) 0.1078(5) 0.0427(15) Uani 1 1 d . . .
H3 H 0.4795 0.0318 0.1187 0.051 Uiso 1 1 calc R . .
C4 C 0.4265(6) 0.1251(3) 0.0644(5) 0.0450(15) Uani 1 1 d . . .
H4 H 0.5030 0.1376 0.0382 0.054 Uiso 1 1 calc R . .
N5 N 0.3090(5) 0.1632(2) 0.0640(4) 0.0365(11) Uani 1 1 d . . .
C6 C 0.2859(7) 0.2319(3) 0.0234(5) 0.0456(15) Uani 1 1 d . . .
C7 C 0.4281(8) 0.2574(3) 0.0112(7) 0.077(2) Uani 1 1 d . . .
H7A H 0.5099 0.2541 0.0830 0.116 Uiso 1 1 calc R . .
H7B H 0.4144 0.3029 -0.0125 0.116 Uiso 1 1 calc R . .
H7C H 0.4511 0.2316 -0.0447 0.116 Uiso 1 1 calc R . .
C8 C 0.1615(8) 0.2326(3) -0.0891(6) 0.0629(19) Uani 1 1 d . . .
H8A H 0.0746 0.2106 -0.0831 0.094 Uiso 1 1 calc R . .
H8B H 0.1934 0.2100 -0.1438 0.094 Uiso 1 1 calc R . .
H8C H 0.1359 0.2775 -0.1130 0.094 Uiso 1 1 calc R . .
C9 C 0.2554(7) 0.2732(3) 0.1116(6) 0.0583(18) Uani 1 1 d . . .
H9A H 0.1711 0.2551 0.1272 0.088 Uiso 1 1 calc R . .
H9B H 0.2327 0.3177 0.0841 0.088 Uiso 1 1 calc R . .
H9C H 0.3431 0.2732 0.1801 0.088 Uiso 1 1 calc R . .
C10 C 0.2336(6) 0.0187(2) 0.1857(5) 0.0377(13) Uani 1 1 d . . .
H10A H 0.3179 -0.0039 0.2416 0.045 Uiso 1 1 calc R . .
H10B H 0.1771 -0.0132 0.1288 0.045 Uiso 1 1 calc R . .
C11 C 0.2390(6) 0.0738(3) 0.3986(4) 0.0351(13) Uani 1 1 d . . .
C12 C 0.2962(6) 0.0141(3) 0.4716(5) 0.0476(16) Uani 1 1 d . . .
H12A H 0.2133 -0.0079 0.4839 0.071 Uiso 1 1 calc R . .
H12B H 0.3690 0.0275 0.5434 0.071 Uiso 1 1 calc R . .
H12C H 0.3429 -0.0156 0.4344 0.071 Uiso 1 1 calc R . .
C13 C 0.1578(6) 0.1191(3) 0.4525(5) 0.0490(16) Uani 1 1 d . . .
H13A H 0.1295 0.1590 0.4084 0.073 Uiso 1 1 calc R . .
H13B H 0.2232 0.1299 0.5284 0.073 Uiso 1 1 calc R . .
H13C H 0.0687 0.0975 0.4550 0.073 Uiso 1 1 calc R . .
C14 C 0.3737(6) 0.1107(3) 0.3905(5) 0.0487(16) Uani 1 1 d . . .
H14A H 0.3393 0.1483 0.3413 0.073 Uiso 1 1 calc R . .
H14B H 0.4306 0.0819 0.3601 0.073 Uiso 1 1 calc R . .
H14C H 0.4366 0.1255 0.4648 0.073 Uiso 1 1 calc R . .
C15 C -0.0209(6) -0.0116(3) 0.2452(5) 0.0382(14) Uani 1 1 d . . .
C16 C -0.1108(7) 0.0037(3) 0.3188(5) 0.0539(17) Uani 1 1 d . . .
H16A H -0.0456 0.0031 0.3972 0.081 Uiso 1 1 calc R . .
H16B H -0.1887 -0.0290 0.3066 0.081 Uiso 1 1 calc R . .
H16C H -0.1560 0.0467 0.2998 0.081 Uiso 1 1 calc R . .
C17 C 0.0520(8) -0.0785(3) 0.2774(6) 0.0602(19) Uani 1 1 d . . .
H17A H 0.1162 -0.0782 0.3561 0.090 Uiso 1 1 calc R . .
H17B H 0.1113 -0.0884 0.2313 0.090 Uiso 1 1 calc R . .
H17C H -0.0249 -0.1116 0.2654 0.090 Uiso 1 1 calc R . .
C18 C -0.1244(7) -0.0150(3) 0.1229(5) 0.0574(18) Uani 1 1 d . . .
H18A H -0.1695 0.0276 0.0991 0.086 Uiso 1 1 calc R . .
H18B H -0.2023 -0.0471 0.1151 0.086 Uiso 1 1 calc R . .
H18C H -0.0677 -0.0277 0.0763 0.086 Uiso 1 1 calc R . .
Pd1 Pd 0.02856(4) 0.14325(2) 0.14241(4) 0.03237(13) Uani 1 1 d DU . .
C21 C -0.122(2) 0.2135(11) 0.023(2) 0.063(7) Uani 0.63(2) 1 d PDU A 1
H21A H -0.0752 0.2515 0.0023 0.075 Uiso 0.63(2) 1 calc PR A 1
H21B H -0.2054 0.1950 -0.0393 0.075 Uiso 0.63(2) 1 calc PR A 1
C22 C -0.1383(14) 0.2157(6) 0.1260(13) 0.064(5) Uani 0.63(2) 1 d PDU A 1
H22 H -0.1152 0.2560 0.1723 0.077 Uiso 0.63(2) 1 calc PR A 1
C23 C -0.1796(17) 0.1579(10) 0.1662(16) 0.048(6) Uani 0.63(2) 1 d PDU A 1
H23A H -0.2665 0.1346 0.1145 0.058 Uiso 0.63(2) 1 calc PR A 1
H23B H -0.1763 0.1585 0.2442 0.058 Uiso 0.63(2) 1 calc PR A 1
C21B C -0.100(3) 0.2258(17) 0.041(3) 0.046(9) Uani 0.37(2) 1 d PDU A 2
H21C H -0.0786 0.2695 0.0753 0.056 Uiso 0.37(2) 1 calc PR A 2
H21D H -0.1153 0.2254 -0.0395 0.056 Uiso 0.37(2) 1 calc PR A 2
C22B C -0.1904(16) 0.1861(12) 0.0754(17) 0.058(7) Uani 0.37(2) 1 d PDU A 2
H22B H -0.2732 0.1619 0.0191 0.070 Uiso 0.37(2) 1 calc PR A 2
C23B C -0.155(3) 0.1738(17) 0.190(2) 0.048(10) Uani 0.37(2) 1 d PDU A 2
H23C H -0.2116 0.1390 0.2094 0.058 Uiso 0.37(2) 1 calc PR A 2
H23D H -0.1377 0.2123 0.2389 0.058 Uiso 0.37(2) 1 calc PR A 2
B1 B 0.0101(14) 0.3721(6) 0.2854(12) 0.050(4) Uani 0.578(11) 1 d PDU B 1
F1 F 0.0719(11) 0.3125(4) 0.3060(8) 0.100(4) Uani 0.578(11) 1 d PDU B 1
F2 F 0.0342(13) 0.3982(6) 0.1967(8) 0.084(4) Uani 0.578(11) 1 d PDU B 1
F3 F 0.074(2) 0.4093(8) 0.3779(11) 0.097(5) Uani 0.578(11) 1 d PDU B 1
F4 F -0.1353(11) 0.3648(7) 0.2656(14) 0.106(5) Uani 0.578(11) 1 d PDU B 1
B1B B 0.014(2) 0.3851(8) 0.2912(16) 0.060(6) Uani 0.422(11) 1 d PDU B 2
F1B F -0.0572(12) 0.4410(6) 0.2537(13) 0.123(7) Uani 0.422(11) 1 d PDU B 2
F2B F 0.082(3) 0.3693(11) 0.220(2) 0.175(11) Uani 0.422(11) 1 d PDU B 2
F3B F 0.113(3) 0.3974(13) 0.3938(16) 0.108(8) Uani 0.422(11) 1 d PDU B 2
F4B F -0.082(3) 0.3388(10) 0.293(2) 0.174(12) Uani 0.422(11) 1 d PDU B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0289(7) 0.0318(8) 0.0318(8) -0.0004(6) 0.0115(6) -0.0001(6)
C1 0.030(3) 0.033(3) 0.029(3) 0.001(2) 0.008(2) -0.001(2)
N2 0.030(2) 0.038(3) 0.035(3) -0.001(2) 0.014(2) 0.002(2)
C3 0.026(3) 0.055(4) 0.053(4) -0.002(3) 0.021(3) 0.007(3)
C4 0.026(3) 0.059(4) 0.054(4) -0.002(3) 0.020(3) -0.005(3)
N5 0.033(3) 0.038(3) 0.045(3) -0.001(2) 0.021(2) -0.007(2)
C6 0.048(4) 0.036(3) 0.059(4) 0.000(3) 0.028(3) -0.008(3)
C7 0.073(5) 0.063(5) 0.118(7) 0.001(5) 0.062(5) -0.024(4)
C8 0.082(5) 0.049(4) 0.058(5) 0.016(3) 0.025(4) 0.004(4)
C9 0.063(4) 0.037(4) 0.077(5) -0.013(3) 0.029(4) -0.015(3)
C10 0.045(3) 0.031(3) 0.038(3) 0.004(3) 0.015(3) 0.003(3)
C11 0.029(3) 0.044(3) 0.032(3) -0.005(3) 0.010(2) 0.001(2)
C12 0.041(3) 0.061(4) 0.037(4) 0.002(3) 0.009(3) 0.008(3)
C13 0.044(4) 0.056(4) 0.046(4) -0.014(3) 0.015(3) 0.001(3)
C14 0.033(3) 0.059(4) 0.049(4) -0.008(3) 0.009(3) -0.010(3)
C15 0.044(3) 0.041(3) 0.029(3) 0.001(3) 0.012(3) -0.012(3)
C16 0.048(4) 0.067(4) 0.053(4) 0.004(3) 0.025(3) -0.015(3)
C17 0.076(5) 0.040(4) 0.060(5) 0.007(3) 0.017(4) -0.009(3)
C18 0.061(4) 0.066(5) 0.040(4) -0.003(3) 0.012(3) -0.028(4)
Pd1 0.0253(2) 0.0308(2) 0.0413(3) 0.0009(2) 0.01218(17) 0.0010(2)
C21 0.023(7) 0.063(15) 0.094(12) 0.031(11) 0.012(8) 0.012(9)
C22 0.041(8) 0.049(7) 0.096(11) 0.005(8) 0.016(8) 0.015(5)
C23 0.017(5) 0.058(9) 0.068(12) -0.010(9) 0.014(7) 0.003(6)
C21B 0.050(18) 0.030(10) 0.047(15) 0.008(9) 0.003(12) 0.001(9)
C22B 0.027(8) 0.085(18) 0.067(12) 0.026(13) 0.021(10) 0.017(9)
C23B 0.031(13) 0.06(2) 0.058(13) 0.004(16) 0.019(12) 0.009(14)
B1 0.055(9) 0.047(8) 0.052(9) 0.001(6) 0.024(8) -0.009(7)
F1 0.105(7) 0.077(6) 0.095(7) 0.010(5) 0.009(6) 0.030(5)
F2 0.096(7) 0.110(9) 0.036(4) 0.013(5) 0.011(4) -0.037(6)
F3 0.165(13) 0.081(8) 0.062(7) -0.016(7) 0.061(8) -0.048(9)
F4 0.054(5) 0.136(11) 0.133(10) 0.025(7) 0.040(5) 0.013(5)
B1B 0.063(17) 0.055(12) 0.071(15) -0.008(13) 0.034(9) -0.020(8)
F1B 0.068(8) 0.101(9) 0.151(13) -0.004(8) -0.022(7) 0.022(7)
F2B 0.20(2) 0.17(2) 0.23(2) -0.11(2) 0.17(2) -0.042(14)
F3B 0.094(11) 0.121(15) 0.077(10) 0.047(8) -0.009(8) -0.022(9)
F4B 0.24(3) 0.149(17) 0.16(2) -0.042(15) 0.10(2) -0.15(2)

_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
P1 C10 1.838(5) . ?
P1 C11 1.867(5) . ?
P1 C15 1.870(5) . ?
P1 Pd1 2.2741(15) . ?
C1 N2 1.360(6) . ?
C1 N5 1.361(6) . ?
C1 Pd1 2.081(5) . ?
N2 C3 1.377(6) . ?
N2 C10 1.454(6) . ?
C3 C4 1.331(8) . ?
C3 H3 0.9500 . ?
C4 N5 1.379(7) . ?
C4 H4 0.9500 . ?
N5 C6 1.499(7) . ?
C6 C8 1.515(9) . ?
C6 C9 1.526(8) . ?
C6 C7 1.531(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(8) . ?
C11 C13 1.534(7) . ?
C11 C14 1.544(7) . ?
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 . ?
C15 C16 1.527(8) . ?
C15 C18 1.534(8) . ?
C15 C17 1.537(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Pd1 C22 2.153(10) . ?
Pd1 C23B 2.160(15) . ?
Pd1 C23 2.161(10) . ?
Pd1 C22B 2.169(13) . ?
Pd1 C21 2.229(11) . ?
Pd1 C21B 2.232(15) . ?
C21 C22 1.38(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.411(18) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21B C22B 1.38(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.41(2) . ?
C22B H22B 1.0000 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
B1 F4 1.344(11) . ?
B1 F1 1.349(12) . ?
B1 F2 1.352(11) . ?
B1 F3 1.365(11) . ?
B1B F4B 1.334(13) . ?
B1B F2B 1.338(13) . ?
B1B F1B 1.340(13) . ?
B1B F3B 1.348(13) . ?

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
C10 P1 C11 105.2(2) . . ?
C10 P1 C15 102.5(3) . . ?
C11 P1 C15 113.5(2) . . ?
C10 P1 Pd1 100.31(17) . . ?
C11 P1 Pd1 115.01(18) . . ?
C15 P1 Pd1 117.57(19) . . ?
N2 C1 N5 104.1(4) . . ?
N2 C1 Pd1 116.6(4) . . ?
N5 C1 Pd1 139.1(4) . . ?
C1 N2 C3 111.4(5) . . ?
C1 N2 C10 123.8(4) . . ?
C3 N2 C10 124.8(5) . . ?
C4 C3 N2 106.2(5) . . ?
C4 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C3 C4 N5 108.2(5) . . ?
C3 C4 H4 125.9 . . ?
N5 C4 H4 125.9 . . ?
C1 N5 C4 110.1(4) . . ?
C1 N5 C6 125.8(4) . . ?
C4 N5 C6 124.1(5) . . ?
N5 C6 C8 108.0(5) . . ?
N5 C6 C9 108.3(5) . . ?
C8 C6 C9 113.9(5) . . ?
N5 C6 C7 109.4(5) . . ?
C8 C6 C7 109.7(6) . . ?
C9 C6 C7 107.5(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 P1 107.8(3) . . ?
N2 C10 H10A 110.1 . . ?
P1 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
P1 C10 H10B 110.1 . . ?
H10A C10 H10B 108.5 . . ?
C12 C11 C13 110.3(5) . . ?
C12 C11 C14 108.0(5) . . ?
C13 C11 C14 108.0(5) . . ?
C12 C11 P1 114.4(4) . . ?
C13 C11 P1 108.7(4) . . ?
C14 C11 P1 107.3(4) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 109.6(5) . . ?
C16 C15 C17 109.0(5) . . ?
C18 C15 C17 107.7(5) . . ?
C16 C15 P1 110.6(4) . . ?
C18 C15 P1 106.2(4) . . ?
C17 C15 P1 113.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 Pd1 C22 140.2(4) . . ?
C1 Pd1 C23B 170.5(10) . . ?
C22 Pd1 C23B 33.3(8) . . ?
C1 Pd1 C23 175.2(6) . . ?
C22 Pd1 C23 38.2(5) . . ?
C23B Pd1 C23 12.0(15) . . ?
C1 Pd1 C22B 141.6(5) . . ?
C22 Pd1 C22B 24.1(6) . . ?
C23B Pd1 C22B 37.9(6) . . ?
C23 Pd1 C22B 34.2(7) . . ?
C1 Pd1 C21 110.4(4) . . ?
C22 Pd1 C21 36.8(5) . . ?
C23B Pd1 C21 66.6(8) . . ?
C23 Pd1 C21 66.0(5) . . ?
C22B Pd1 C21 32.5(7) . . ?
C1 Pd1 C21B 109.0(6) . . ?
C22 Pd1 C21B 34.2(9) . . ?
C23B Pd1 C21B 66.5(8) . . ?
C23 Pd1 C21B 67.9(8) . . ?
C22B Pd1 C21B 36.6(6) . . ?
C21 Pd1 C21B 9(2) . . ?
C1 Pd1 P1 83.08(14) . . ?
C22 Pd1 P1 135.0(4) . . ?
C23B Pd1 P1 102.0(6) . . ?
C23 Pd1 P1 99.8(4) . . ?
C22B Pd1 P1 131.2(5) . . ?
C21 Pd1 P1 162.0(6) . . ?
C21B Pd1 P1 167.6(6) . . ?
C22 C21 Pd1 68.6(7) . . ?
C22 C21 H21A 116.8 . . ?
Pd1 C21 H21A 116.8 . . ?
C22 C21 H21B 116.8 . . ?
Pd1 C21 H21B 116.8 . . ?
H21A C21 H21B 113.8 . . ?
C21 C22 C23 118(2) . . ?
C21 C22 Pd1 74.6(6) . . ?
C23 C22 Pd1 71.2(6) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
Pd1 C22 H22 121.1 . . ?
C22 C23 Pd1 70.6(6) . . ?
C22 C23 H23A 116.6 . . ?
Pd1 C23 H23A 116.6 . . ?
C22 C23 H23B 116.6 . . ?
Pd1 C23 H23B 116.6 . . ?
H23A C23 H23B 113.6 . . ?
C22B C21B Pd1 69.2(9) . . ?
C22B C21B H21C 116.7 . . ?
Pd1 C21B H21C 116.7 . . ?
C22B C21B H21D 116.7 . . ?
Pd1 C21B H21D 116.7 . . ?
H21C C21B H21D 113.7 . . ?
C21B C22B C23B 119(3) . . ?
C21B C22B Pd1 74.2(9) . . ?
C23B C22B Pd1 70.7(8) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
Pd1 C22B H22B 120.0 . . ?
C22B C23B Pd1 71.4(8) . . ?
C22B C23B H23C 116.5 . . ?
Pd1 C23B H23C 116.5 . . ?
C22B C23B H23D 116.5 . . ?
Pd1 C23B H23D 116.5 . . ?
H23C C23B H23D 113.5 . . ?
F4 B1 F1 107.2(10) . . ?
F4 B1 F2 111.5(11) . . ?
F1 B1 F2 109.3(11) . . ?
F4 B1 F3 110.5(13) . . ?
F1 B1 F3 108.0(12) . . ?
F2 B1 F3 110.3(11) . . ?
F4B B1B F2B 110.2(17) . . ?
F4B B1B F1B 110.6(15) . . ?
F2B B1B F1B 106.1(14) . . ?
F4B B1B F3B 112.0(16) . . ?
F2B B1B F3B 111.1(17) . . ?
F1B B1B F3B 106.5(15) . . ?

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
N5 C1 N2 C3 -1.8(6) . . . . ?
Pd1 C1 N2 C3 -178.3(4) . . . . ?
N5 C1 N2 C10 177.5(5) . . . . ?
Pd1 C1 N2 C10 1.1(6) . . . . ?
C1 N2 C3 C4 1.0(7) . . . . ?
C10 N2 C3 C4 -178.4(5) . . . . ?
N2 C3 C4 N5 0.3(7) . . . . ?
N2 C1 N5 C4 2.0(6) . . . . ?
Pd1 C1 N5 C4 177.2(5) . . . . ?
N2 C1 N5 C6 -178.2(5) . . . . ?
Pd1 C1 N5 C6 -3.0(9) . . . . ?
C3 C4 N5 C1 -1.5(7) . . . . ?
C3 C4 N5 C6 178.7(5) . . . . ?
C1 N5 C6 C8 -74.4(7) . . . . ?
C4 N5 C6 C8 105.4(6) . . . . ?
C1 N5 C6 C9 49.3(7) . . . . ?
C4 N5 C6 C9 -130.9(6) . . . . ?
C1 N5 C6 C7 166.2(5) . . . . ?
C4 N5 C6 C7 -14.0(8) . . . . ?
C1 N2 C10 P1 -22.1(6) . . . . ?
C3 N2 C10 P1 157.2(4) . . . . ?
C11 P1 C10 N2 -91.0(4) . . . . ?
C15 P1 C10 N2 150.1(4) . . . . ?
Pd1 P1 C10 N2 28.6(4) . . . . ?
C10 P1 C11 C12 -70.1(4) . . . . ?
C15 P1 C11 C12 41.1(5) . . . . ?
Pd1 P1 C11 C12 -179.5(3) . . . . ?
C10 P1 C11 C13 166.2(4) . . . . ?
C15 P1 C11 C13 -82.6(4) . . . . ?
Pd1 P1 C11 C13 56.8(4) . . . . ?
C10 P1 C11 C14 49.6(4) . . . . ?
C15 P1 C11 C14 160.8(4) . . . . ?
Pd1 P1 C11 C14 -59.7(4) . . . . ?
C10 P1 C15 C16 168.0(4) . . . . ?
C11 P1 C15 C16 55.1(5) . . . . ?
Pd1 P1 C15 C16 -83.2(4) . . . . ?
C10 P1 C15 C18 -73.2(5) . . . . ?
C11 P1 C15 C18 173.9(4) . . . . ?
Pd1 P1 C15 C18 35.6(5) . . . . ?
C10 P1 C15 C17 45.0(5) . . . . ?
C11 P1 C15 C17 -67.8(5) . . . . ?
Pd1 P1 C15 C17 153.8(4) . . . . ?
N2 C1 Pd1 C22 -179.2(7) . . . . ?
N5 C1 Pd1 C22 6.0(10) . . . . ?
N2 C1 Pd1 C23B 138(4) . . . . ?
N5 C1 Pd1 C23B -36(4) . . . . ?
N2 C1 Pd1 C23 -112(7) . . . . ?
N5 C1 Pd1 C23 73(7) . . . . ?
N2 C1 Pd1 C22B -140.6(12) . . . . ?
N5 C1 Pd1 C22B 44.6(13) . . . . ?
N2 C1 Pd1 C21 -152.0(9) . . . . ?
N5 C1 Pd1 C21 33.3(11) . . . . ?
N2 C1 Pd1 C21B -161.7(14) . . . . ?
N5 C1 Pd1 C21B 23.6(15) . . . . ?
N2 C1 Pd1 P1 15.6(4) . . . . ?
N5 C1 Pd1 P1 -159.1(6) . . . . ?
C10 P1 Pd1 C1 -22.5(2) . . . . ?
C11 P1 Pd1 C1 89.8(2) . . . . ?
C15 P1 Pd1 C1 -132.5(3) . . . . ?
C10 P1 Pd1 C22 171.0(6) . . . . ?
C11 P1 Pd1 C22 -76.8(6) . . . . ?
C15 P1 Pd1 C22 61.0(6) . . . . ?
C10 P1 Pd1 C23B 165.7(11) . . . . ?
C11 P1 Pd1 C23B -82.0(11) . . . . ?
C15 P1 Pd1 C23B 55.7(11) . . . . ?
C10 P1 Pd1 C23 153.7(7) . . . . ?
C11 P1 Pd1 C23 -94.1(7) . . . . ?
C15 P1 Pd1 C23 43.6(7) . . . . ?
C10 P1 Pd1 C22B 138.1(9) . . . . ?
C11 P1 Pd1 C22B -109.6(9) . . . . ?
C15 P1 Pd1 C22B 28.1(9) . . . . ?
C10 P1 Pd1 C21 117(2) . . . . ?
C11 P1 Pd1 C21 -131(2) . . . . ?
C15 P1 Pd1 C21 7(2) . . . . ?
C10 P1 Pd1 C21B 146(6) . . . . ?
C11 P1 Pd1 C21B -102(6) . . . . ?
C15 P1 Pd1 C21B 36(6) . . . . ?
C1 Pd1 C21 C22 -150.6(11) . . . . ?
C23B Pd1 C21 C22 19.6(16) . . . . ?
C23 Pd1 C21 C22 32.8(13) . . . . ?
C22B Pd1 C21 C22 42.5(11) . . . . ?
C21B Pd1 C21 C22 -68(6) . . . . ?
P1 Pd1 C21 C22 73(3) . . . . ?
Pd1 C21 C22 C23 -58.6(13) . . . . ?
C1 Pd1 C22 C21 45.8(18) . . . . ?
C23B Pd1 C22 C21 -146(3) . . . . ?
C23 Pd1 C22 C21 -127(2) . . . . ?
C22B Pd1 C22 C21 -63(2) . . . . ?
C21B Pd1 C22 C21 15(3) . . . . ?
P1 Pd1 C22 C21 -155.3(13) . . . . ?
C1 Pd1 C22 C23 172.8(10) . . . . ?
C23B Pd1 C22 C23 -19(2) . . . . ?
C22B Pd1 C22 C23 64.3(18) . . . . ?
C21 Pd1 C22 C23 127(2) . . . . ?
C21B Pd1 C22 C23 142(3) . . . . ?
P1 Pd1 C22 C23 -28.3(15) . . . . ?
C21 C22 C23 Pd1 60.4(14) . . . . ?
C1 Pd1 C23 C22 -73(7) . . . . ?
C23B Pd1 C23 C22 59(4) . . . . ?
C22B Pd1 C23 C22 -40.9(11) . . . . ?
C21 Pd1 C23 C22 -31.6(14) . . . . ?
C21B Pd1 C23 C22 -21.8(16) . . . . ?
P1 Pd1 C23 C22 160.1(11) . . . . ?
C1 Pd1 C21B C22B 158.0(17) . . . . ?
C22 Pd1 C21B C22B -42.1(12) . . . . ?
C23B Pd1 C21B C22B -31(2) . . . . ?
C23 Pd1 C21B C22B -18.0(19) . . . . ?
C21 Pd1 C21B C22B 58(5) . . . . ?
P1 Pd1 C21B C22B -9(7) . . . . ?
Pd1 C21B C22B C23B 56(2) . . . . ?
C1 Pd1 C22B C21B -35(3) . . . . ?
C22 Pd1 C22B C21B 67(3) . . . . ?
C23B Pd1 C22B C21B 130(3) . . . . ?
C23 Pd1 C22B C21B 149(3) . . . . ?
C21 Pd1 C22B C21B -15(3) . . . . ?
P1 Pd1 C22B C21B 177(2) . . . . ?
C1 Pd1 C22B C23B -164.6(17) . . . . ?
C22 Pd1 C22B C23B -63(2) . . . . ?
C23 Pd1 C22B C23B 20(2) . . . . ?
C21 Pd1 C22B C23B -144(3) . . . . ?
C21B Pd1 C22B C23B -130(3) . . . . ?
P1 Pd1 C22B C23B 48(2) . . . . ?
C21B C22B C23B Pd1 -58(2) . . . . ?
C1 Pd1 C23B C22B 93(4) . . . . ?
C22 Pd1 C23B C22B 41.4(11) . . . . ?
C23 Pd1 C23B C22B -65(4) . . . . ?
C21 Pd1 C23B C22B 19.9(19) . . . . ?
C21B Pd1 C23B C22B 30(2) . . . . ?
P1 Pd1 C23B C22B -145.4(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.096

#===END

_database_code_depnum_ccdc_archive 'CCDC 934936'
#######################################################################
#
#                 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_ek29
#TrackingRef 'NHCP-Ru OM 2012.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'in manuscript 16a'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H76 Ag2 I2 N4 O P2'
_chemical_formula_weight         1232.59

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   9.7387(9)
_cell_length_b                   11.1342(10)
_cell_length_c                   13.2867(16)
_cell_angle_alpha                65.277(2)
_cell_angle_beta                 77.942(2)
_cell_angle_gamma                85.113(2)
_cell_volume                     1279.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8171
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.31

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             618
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7198
_exptl_absorpt_correction_T_max  0.7604
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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 APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13678
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         28.34
_reflns_number_total             6314
_reflns_number_gt                5470
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         6314
_refine_ls_number_parameters     283
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.048
_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
Ag1 Ag 0.978805(16) 0.969147(16) 0.400686(14) 0.02617(6) Uani 1 1 d . . .
I1 I 0.748609(16) 0.775699(16) 0.469557(16) 0.03946(6) Uani 1 1 d . . .
P1 P 0.78724(5) 1.12440(5) 0.61090(5) 0.02313(12) Uani 1 1 d . . .
C1 C 0.8388(2) 1.1358(2) 0.34649(18) 0.0245(4) Uani 1 1 d . . .
N2 N 0.8317(2) 1.22142(19) 0.23897(16) 0.0287(4) Uani 1 1 d . . .
C3 C 0.7077(3) 1.2927(3) 0.2342(2) 0.0378(6) Uani 1 1 d . . .
H3 H 0.6795 1.3578 0.1684 0.045 Uiso 1 1 calc R . .
C4 C 0.6354(2) 1.2523(2) 0.3402(2) 0.0334(5) Uani 1 1 d . . .
H4 H 0.5458 1.2826 0.3644 0.040 Uiso 1 1 calc R . .
N5 N 0.71739(18) 1.15761(18) 0.40744(15) 0.0252(4) Uani 1 1 d . . .
C10 C 0.6747(2) 1.0897(2) 0.52956(18) 0.0256(4) Uani 1 1 d . . .
H10A H 0.6751 0.9932 0.5505 0.031 Uiso 1 1 calc R . .
H10B H 0.5771 1.1154 0.5518 0.031 Uiso 1 1 calc R . .
C11 C 0.7787(2) 1.3082(2) 0.5685(2) 0.0305(5) Uani 1 1 d . . .
C12 C 0.8437(3) 1.3388(3) 0.6508(2) 0.0401(6) Uani 1 1 d . . .
H12A H 0.9370 1.2985 0.6549 0.048 Uiso 1 1 calc R . .
H12B H 0.7836 1.3027 0.7259 0.048 Uiso 1 1 calc R . .
H12C H 0.8521 1.4348 0.6242 0.048 Uiso 1 1 calc R . .
C13 C 0.8729(3) 1.3727(2) 0.4510(2) 0.0369(6) Uani 1 1 d . . .
H13A H 0.8340 1.3551 0.3962 0.044 Uiso 1 1 calc R . .
H13B H 0.9677 1.3356 0.4539 0.044 Uiso 1 1 calc R . .
H13C H 0.8771 1.4683 0.4282 0.044 Uiso 1 1 calc R . .
C14 C 0.6321(3) 1.3697(2) 0.5614(3) 0.0409(6) Uani 1 1 d . . .
H14A H 0.5922 1.3500 0.5080 0.049 Uiso 1 1 calc R . .
H14B H 0.6391 1.4657 0.5354 0.049 Uiso 1 1 calc R . .
H14C H 0.5713 1.3326 0.6361 0.049 Uiso 1 1 calc R . .
C15 C 0.6865(2) 1.0304(2) 0.75817(19) 0.0299(5) Uani 1 1 d . . .
C16 C 0.6602(3) 0.8912(3) 0.7692(2) 0.0418(6) Uani 1 1 d . . .
H16A H 0.7498 0.8515 0.7497 0.050 Uiso 1 1 calc R . .
H16B H 0.5984 0.8967 0.7180 0.050 Uiso 1 1 calc R . .
H16C H 0.6157 0.8365 0.8471 0.050 Uiso 1 1 calc R . .
C17 C 0.7787(3) 1.0171(3) 0.8424(2) 0.0406(6) Uani 1 1 d . . .
H17A H 0.8691 0.9780 0.8235 0.049 Uiso 1 1 calc R . .
H17B H 0.7317 0.9601 0.9189 0.049 Uiso 1 1 calc R . .
H17C H 0.7945 1.1047 0.8388 0.049 Uiso 1 1 calc R . .
C18 C 0.5459(3) 1.0915(3) 0.7895(2) 0.0403(6) Uani 1 1 d . . .
H18A H 0.5621 1.1806 0.7826 0.048 Uiso 1 1 calc R . .
H18B H 0.5020 1.0364 0.8674 0.048 Uiso 1 1 calc R . .
H18C H 0.4839 1.0967 0.7385 0.048 Uiso 1 1 calc R . .
C21 C 0.9329(2) 1.2367(2) 0.13844(18) 0.0293(5) Uani 1 1 d . . .
C22 C 0.9093(3) 1.1711(3) 0.0749(2) 0.0333(5) Uani 1 1 d . . .
C23 C 1.0009(3) 1.1948(3) -0.0271(2) 0.0360(5) Uani 1 1 d . . .
H23 H 0.9862 1.1508 -0.0717 0.043 Uiso 1 1 calc R . .
C24 C 1.1129(3) 1.2810(3) -0.0648(2) 0.0366(6) Uani 1 1 d . . .
C25 C 1.1340(3) 1.3423(3) 0.0025(2) 0.0401(6) Uani 1 1 d . . .
H25 H 1.2125 1.3995 -0.0219 0.048 Uiso 1 1 calc R . .
C26 C 1.0447(3) 1.3233(2) 0.1044(2) 0.0343(5) Uani 1 1 d . . .
C27 C 0.7889(3) 1.0753(3) 0.1159(2) 0.0475(7) Uani 1 1 d . . .
H27A H 0.7948 1.0079 0.1915 0.071 Uiso 1 1 calc R . .
H27B H 0.7937 1.0326 0.0640 0.071 Uiso 1 1 calc R . .
H27C H 0.6999 1.1230 0.1191 0.071 Uiso 1 1 calc R . .
C28 C 1.2120(4) 1.3051(3) -0.1758(2) 0.0543(8) Uani 1 1 d . . .
H28A H 1.2917 1.2443 -0.1620 0.081 Uiso 1 1 calc R . .
H28B H 1.2463 1.3965 -0.2107 0.081 Uiso 1 1 calc R . .
H28C H 1.1622 1.2902 -0.2264 0.081 Uiso 1 1 calc R . .
C29 C 1.0690(3) 1.3941(3) 0.1739(3) 0.0497(7) Uani 1 1 d . . .
H29A H 1.1043 1.3314 0.2406 0.075 Uiso 1 1 calc R . .
H29B H 0.9804 1.4322 0.1978 0.075 Uiso 1 1 calc R . .
H29C H 1.1381 1.4649 0.1286 0.075 Uiso 1 1 calc R . .
O30 O 0.4423(8) 1.5254(6) -0.0203(5) 0.0920(19) Uani 0.50 1 d PDU A -1
C31 C 0.5518(9) 1.4811(13) -0.0741(8) 0.109(5) Uani 0.50 1 d PDU A -1
H31A H 0.6315 1.5369 -0.0836 0.130 Uiso 0.50 1 calc PR A -1
H31B H 0.5703 1.3920 -0.0179 0.130 Uiso 0.50 1 calc PR A -1
C32 C 0.5691(10) 1.4685(11) -0.1651(9) 0.092(3) Uani 0.50 1 d PDU A -1
H32A H 0.6621 1.4310 -0.1793 0.137 Uiso 0.50 1 calc PR A -1
H32B H 0.5619 1.5552 -0.2268 0.137 Uiso 0.50 1 calc PR A -1
H32C H 0.4968 1.4093 -0.1605 0.137 Uiso 0.50 1 calc PR A -1
C33 C 0.423(2) 1.5826(13) 0.0454(10) 0.126(5) Uani 0.50 1 d PDU A -1
H33A H 0.3692 1.5067 0.1074 0.151 Uiso 0.50 1 calc PR A -1
H33B H 0.5201 1.5638 0.0596 0.151 Uiso 0.50 1 calc PR A -1
C34 C 0.403(2) 1.6395(16) 0.0920(14) 0.167(7) Uani 0.50 1 d PDU A -1
H34A H 0.4657 1.6129 0.1464 0.251 Uiso 0.50 1 calc PR A -1
H34B H 0.3050 1.6263 0.1326 0.251 Uiso 0.50 1 calc PR A -1
H34C H 0.4181 1.7331 0.0411 0.251 Uiso 0.50 1 calc PR A -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02199(9) 0.02850(9) 0.02861(9) -0.01241(7) -0.00635(6) 0.00446(6)
I1 0.02513(9) 0.03503(10) 0.06152(12) -0.02485(9) -0.00262(7) -0.00420(6)
P1 0.0189(2) 0.0232(3) 0.0277(3) -0.0109(2) -0.0046(2) 0.0007(2)
C1 0.0234(10) 0.0252(10) 0.0259(10) -0.0111(9) -0.0052(8) -0.0009(8)
N2 0.0250(9) 0.0305(10) 0.0262(9) -0.0081(8) -0.0052(7) 0.0043(8)
C3 0.0326(13) 0.0430(14) 0.0315(12) -0.0088(11) -0.0115(10) 0.0110(11)
C4 0.0256(11) 0.0396(13) 0.0339(12) -0.0141(11) -0.0099(9) 0.0107(10)
N5 0.0196(8) 0.0281(9) 0.0272(9) -0.0108(8) -0.0052(7) 0.0017(7)
C10 0.0215(10) 0.0294(11) 0.0268(10) -0.0128(9) -0.0029(8) -0.0021(8)
C11 0.0245(11) 0.0261(11) 0.0427(13) -0.0151(10) -0.0089(10) 0.0016(9)
C12 0.0399(14) 0.0361(13) 0.0519(16) -0.0251(12) -0.0081(12) -0.0035(11)
C13 0.0348(13) 0.0261(12) 0.0435(14) -0.0078(11) -0.0068(11) -0.0025(10)
C14 0.0314(13) 0.0288(12) 0.0631(17) -0.0192(12) -0.0123(12) 0.0074(10)
C15 0.0281(11) 0.0345(12) 0.0276(11) -0.0133(10) -0.0047(9) -0.0016(9)
C16 0.0512(16) 0.0340(13) 0.0333(13) -0.0077(11) -0.0029(11) -0.0096(11)
C17 0.0405(14) 0.0493(16) 0.0329(13) -0.0156(12) -0.0123(11) 0.0016(12)
C18 0.0262(12) 0.0542(16) 0.0405(14) -0.0224(13) 0.0007(10) -0.0009(11)
C21 0.0269(11) 0.0310(11) 0.0245(11) -0.0066(9) -0.0052(9) 0.0041(9)
C22 0.0289(12) 0.0389(13) 0.0315(12) -0.0129(10) -0.0087(9) 0.0031(10)
C23 0.0385(13) 0.0408(14) 0.0288(12) -0.0138(11) -0.0092(10) 0.0033(11)
C24 0.0385(13) 0.0365(13) 0.0277(12) -0.0090(10) -0.0032(10) 0.0072(11)
C25 0.0388(14) 0.0368(13) 0.0363(13) -0.0105(11) 0.0026(11) -0.0051(11)
C26 0.0358(13) 0.0315(12) 0.0326(12) -0.0114(10) -0.0031(10) -0.0019(10)
C27 0.0411(15) 0.0606(18) 0.0469(16) -0.0284(14) -0.0019(12) -0.0150(13)
C28 0.062(2) 0.0552(18) 0.0346(15) -0.0152(13) 0.0083(13) -0.0014(15)
C29 0.0476(16) 0.0540(18) 0.0514(17) -0.0281(15) 0.0022(13) -0.0148(14)
O30 0.143(6) 0.079(4) 0.079(4) -0.045(3) -0.063(4) 0.042(4)
C31 0.030(4) 0.178(13) 0.062(5) 0.002(6) -0.010(4) 0.017(5)
C32 0.069(5) 0.116(8) 0.136(8) -0.092(8) -0.043(6) 0.042(6)
C33 0.181(14) 0.101(10) 0.085(8) -0.025(6) -0.011(8) -0.053(9)
C34 0.218(18) 0.164(15) 0.150(14) -0.114(11) 0.029(12) -0.048(13)

_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
Ag1 C1 2.164(2) . ?
Ag1 P1 2.4255(6) 2_776 ?
Ag1 I1 2.9697(3) . ?
Ag1 Ag1 3.1028(4) 2_776 ?
P1 C10 1.853(2) . ?
P1 C11 1.881(2) . ?
P1 C15 1.883(2) . ?
P1 Ag1 2.4255(6) 2_776 ?
C1 N5 1.352(3) . ?
C1 N2 1.359(3) . ?
N2 C3 1.385(3) . ?
N2 C21 1.440(3) . ?
C3 C4 1.338(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.383(3) . ?
C4 H4 0.9500 . ?
N5 C10 1.457(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(3) . ?
C11 C14 1.534(3) . ?
C11 C13 1.539(3) . ?
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 . ?
C15 C17 1.530(3) . ?
C15 C16 1.533(4) . ?
C15 C18 1.533(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.388(4) . ?
C21 C26 1.388(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.506(4) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 C28 1.515(4) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C29 1.505(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 C33 1.256(12) . ?
O30 C31 1.334(10) . ?
C31 C32 1.250(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.040(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C1 Ag1 P1 150.15(6) . 2_776 ?
C1 Ag1 I1 92.38(6) . . ?
P1 Ag1 I1 114.410(16) 2_776 . ?
C1 Ag1 Ag1 91.50(6) . 2_776 ?
P1 Ag1 Ag1 90.271(15) 2_776 2_776 ?
I1 Ag1 Ag1 112.114(10) . 2_776 ?
C10 P1 C11 106.08(10) . . ?
C10 P1 C15 99.48(10) . . ?
C11 P1 C15 111.95(11) . . ?
C10 P1 Ag1 114.84(7) . 2_776 ?
C11 P1 Ag1 115.73(7) . 2_776 ?
C15 P1 Ag1 107.65(8) . 2_776 ?
N5 C1 N2 103.27(18) . . ?
N5 C1 Ag1 127.16(15) . . ?
N2 C1 Ag1 127.57(15) . . ?
C1 N2 C3 111.50(19) . . ?
C1 N2 C21 126.82(18) . . ?
C3 N2 C21 121.62(19) . . ?
C4 C3 N2 106.8(2) . . ?
C4 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C3 C4 N5 106.2(2) . . ?
C3 C4 H4 126.9 . . ?
N5 C4 H4 126.9 . . ?
C1 N5 C4 112.17(18) . . ?
C1 N5 C10 124.88(18) . . ?
C4 N5 C10 122.95(18) . . ?
N5 C10 P1 114.49(14) . . ?
N5 C10 H10A 108.6 . . ?
P1 C10 H10A 108.6 . . ?
N5 C10 H10B 108.6 . . ?
P1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C14 110.3(2) . . ?
C12 C11 C13 107.4(2) . . ?
C14 C11 C13 108.1(2) . . ?
C12 C11 P1 108.16(16) . . ?
C14 C11 P1 115.60(16) . . ?
C13 C11 P1 106.91(16) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 107.8(2) . . ?
C17 C15 C18 108.5(2) . . ?
C16 C15 C18 109.1(2) . . ?
C17 C15 P1 108.68(17) . . ?
C16 C15 P1 107.03(16) . . ?
C18 C15 P1 115.44(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 122.4(2) . . ?
C22 C21 N2 118.4(2) . . ?
C26 C21 N2 119.1(2) . . ?
C21 C22 C23 118.2(2) . . ?
C21 C22 C27 120.9(2) . . ?
C23 C22 C27 120.9(2) . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.4(2) . . ?
C23 C24 C28 120.7(3) . . ?
C25 C24 C28 120.9(3) . . ?
C24 C25 C26 122.5(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C25 117.1(2) . . ?
C21 C26 C29 121.9(2) . . ?
C25 C26 C29 121.0(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 O30 C31 136.8(13) . . ?
C32 C31 O30 130.8(8) . . ?
C32 C31 H31A 104.6 . . ?
O30 C31 H31A 104.6 . . ?
C32 C31 H31B 104.6 . . ?
O30 C31 H31B 104.6 . . ?
H31A C31 H31B 105.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 O30 173(2) . . ?
C34 C33 H33A 92.2 . . ?
O30 C33 H33A 92.2 . . ?
C34 C33 H33B 92.2 . . ?
O30 C33 H33B 92.2 . . ?
H33A C33 H33B 103.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
P1 Ag1 C1 N5 -151.78(13) 2_776 . . . ?
I1 Ag1 C1 N5 53.60(18) . . . . ?
Ag1 Ag1 C1 N5 -58.61(18) 2_776 . . . ?
P1 Ag1 C1 N2 47.0(3) 2_776 . . . ?
I1 Ag1 C1 N2 -107.58(19) . . . . ?
Ag1 Ag1 C1 N2 140.21(19) 2_776 . . . ?
N5 C1 N2 C3 -0.8(3) . . . . ?
Ag1 C1 N2 C3 163.88(18) . . . . ?
N5 C1 N2 C21 -178.0(2) . . . . ?
Ag1 C1 N2 C21 -13.3(3) . . . . ?
C1 N2 C3 C4 0.3(3) . . . . ?
C21 N2 C3 C4 177.6(2) . . . . ?
N2 C3 C4 N5 0.3(3) . . . . ?
N2 C1 N5 C4 1.0(2) . . . . ?
Ag1 C1 N5 C4 -163.75(17) . . . . ?
N2 C1 N5 C10 -179.61(19) . . . . ?
Ag1 C1 N5 C10 15.6(3) . . . . ?
C3 C4 N5 C1 -0.9(3) . . . . ?
C3 C4 N5 C10 179.7(2) . . . . ?
C1 N5 C10 P1 65.4(2) . . . . ?
C4 N5 C10 P1 -115.2(2) . . . . ?
C11 P1 C10 N5 59.32(18) . . . . ?
C15 P1 C10 N5 175.59(16) . . . . ?
Ag1 P1 C10 N5 -69.83(16) 2_776 . . . ?
C10 P1 C11 C12 168.13(16) . . . . ?
C15 P1 C11 C12 60.62(19) . . . . ?
Ag1 P1 C11 C12 -63.24(18) 2_776 . . . ?
C10 P1 C11 C14 43.9(2) . . . . ?
C15 P1 C11 C14 -63.6(2) . . . . ?
Ag1 P1 C11 C14 172.52(17) 2_776 . . . ?
C10 P1 C11 C13 -76.46(17) . . . . ?
C15 P1 C11 C13 176.03(15) . . . . ?
Ag1 P1 C11 C13 52.17(17) 2_776 . . . ?
C10 P1 C15 C17 166.50(18) . . . . ?
C11 P1 C15 C17 -81.78(19) . . . . ?
Ag1 P1 C15 C17 46.49(18) 2_776 . . . ?
C10 P1 C15 C16 50.30(18) . . . . ?
C11 P1 C15 C16 162.01(16) . . . . ?
Ag1 P1 C15 C16 -69.71(17) 2_776 . . . ?
C10 P1 C15 C18 -71.38(19) . . . . ?
C11 P1 C15 C18 40.3(2) . . . . ?
Ag1 P1 C15 C18 168.61(16) 2_776 . . . ?
C1 N2 C21 C22 96.7(3) . . . . ?
C3 N2 C21 C22 -80.2(3) . . . . ?
C1 N2 C21 C26 -87.8(3) . . . . ?
C3 N2 C21 C26 95.3(3) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
N2 C21 C22 C23 174.7(2) . . . . ?
C26 C21 C22 C27 178.5(2) . . . . ?
N2 C21 C22 C27 -6.2(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C27 C22 C23 C24 -179.0(2) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C22 C23 C24 C28 179.7(2) . . . . ?
C23 C24 C25 C26 -1.9(4) . . . . ?
C28 C24 C25 C26 179.5(3) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
N2 C21 C26 C25 -175.4(2) . . . . ?
C22 C21 C26 C29 179.9(2) . . . . ?
N2 C21 C26 C29 4.5(4) . . . . ?
C24 C25 C26 C21 1.4(4) . . . . ?
C24 C25 C26 C29 -178.5(3) . . . . ?
C33 O30 C31 C32 -151.0(17) . . . . ?
C31 O30 C33 C34 115(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 887443'