# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rh139
_database_code_depnum_ccdc_archive 'CCDC 1415463'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_audit_creation_date             2014-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H20 N5 O, Cl2 Pd0.5'
_chemical_formula_sum            'C13 H20 Cl2 N5 O Pd0.50'
_chemical_formula_weight         386.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3982(19)
_cell_length_b                   8.6271(12)
_cell_length_c                   14.4349(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.688(3)
_cell_angle_gamma                90
_cell_volume                     1708.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.004
_cell_measurement_theta_min      2.787
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0539 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.8749.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.011
_diffrn_reflns_theta_min         1.484
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4399
_reflns_number_total             4978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.8230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
2.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40430(8) 0.27241(13) 0.42681(8) 0.0188(2) Uani 1 1 d . . . . .
N1 N 0.37853(9) 0.25872(14) 0.57588(9) 0.0139(2) Uani 1 1 d . . . . .
N2 N 0.30351(9) 0.26383(14) 0.62231(9) 0.0133(2) Uani 1 1 d . . . . .
H2 H 0.2607 0.1897 0.5998 0.016 Uiso 1 1 d R . . . .
N3 N 0.24126(9) 0.48028(13) 0.51940(9) 0.0128(2) Uani 1 1 d . . . . .
N4 N 0.27594(9) 0.40568(14) 0.45188(9) 0.0134(2) Uani 1 1 d . . . . .
N5 N 0.13859(9) 0.57835(14) 0.63840(9) 0.0122(2) Uani 1 1 d . . . . .
H5 H 0.1260 0.6128 0.5785 0.015 Uiso 1 1 calc R . . . .
C1 C 0.35651(10) 0.30642(17) 0.48134(10) 0.0137(3) Uani 1 1 d . . . . .
C2 C 0.25362(10) 0.40638(16) 0.59954(10) 0.0119(2) Uani 1 1 d . . . . .
C3 C 0.45513(10) 0.14072(17) 0.61329(10) 0.0153(3) Uani 1 1 d . . . . .
H3 H 0.5068 0.1592 0.5813 0.018 Uiso 1 1 calc R . . . .
C4 C 0.50213(12) 0.1608(2) 0.72224(12) 0.0261(4) Uani 1 1 d . . . . .
H4A H 0.5258 0.2674 0.7359 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.5570 0.0887 0.7449 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.4539 0.1392 0.7561 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.41559(12) -0.02271(18) 0.58600(13) 0.0215(3) Uani 1 1 d . . . . .
H5A H 0.3697 -0.0487 0.6218 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.4697 -0.0969 0.6027 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.3820 -0.0275 0.5160 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.25523(11) 0.48910(17) 0.35785(11) 0.0156(3) Uani 1 1 d . . . . .
H6 H 0.2833 0.4270 0.3143 0.019 Uiso 1 1 calc R . . . .
C7 C 0.30437(12) 0.6470(2) 0.37244(13) 0.0246(3) Uani 1 1 d . . . . .
H7A H 0.2774 0.7108 0.4143 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.2928 0.6981 0.3093 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.3746 0.6340 0.4032 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.14534(12) 0.49588(18) 0.31119(11) 0.0192(3) Uani 1 1 d . . . . .
H8A H 0.1183 0.3908 0.3060 0.029 Uiso 1 1 calc GR . . . .
H8B H 0.1306 0.5416 0.2462 0.029 Uiso 1 1 calc GR . . . .
H8C H 0.1163 0.5596 0.3513 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.20853(10) 0.46930(15) 0.67007(10) 0.0115(2) Uani 1 1 d . . . . .
C10 C 0.08741(10) 0.63659(17) 0.69420(10) 0.0145(3) Uani 1 1 d . . . . .
H10 H 0.0388 0.7129 0.6687 0.017 Uiso 1 1 calc R . . . .
C11 C 0.10562(11) 0.58522(17) 0.78880(11) 0.0163(3) Uani 1 1 d . . . . .
H11 H 0.0689 0.6240 0.8285 0.020 Uiso 1 1 calc R . . . .
C12 C 0.17856(12) 0.47587(17) 0.82478(11) 0.0168(3) Uani 1 1 d . . . . .
H12 H 0.1928 0.4406 0.8900 0.020 Uiso 1 1 calc R . . . .
C13 C 0.23107(11) 0.41755(17) 0.76549(10) 0.0145(3) Uani 1 1 d . . . . .
H13 H 0.2814 0.3436 0.7900 0.017 Uiso 1 1 calc R . . . .
Pd1 Pd 0.0000 0.0000 0.5000 0.00983(4) Uani 1 2 d S T P . .
Cl1 Cl 0.16386(2) -0.05562(4) 0.56089(2) 0.01472(7) Uani 1 1 d . . . . .
Cl2 Cl 0.02796(3) 0.25708(4) 0.54465(3) 0.01672(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2281(17) . ?
N1 N2 1.4344(16) . ?
N1 C1 1.3673(18) . ?
N1 C3 1.4774(18) . ?
N2 H2 0.8788 . ?
N2 C2 1.4117(18) . ?
N3 N4 1.3817(16) . ?
N3 C2 1.2850(18) . ?
N4 C1 1.4000(18) . ?
N4 C6 1.4843(18) . ?
N5 H5 0.8800 . ?
N5 C9 1.3522(18) . ?
N5 C10 1.3436(17) . ?
C2 C9 1.4677(19) . ?
C3 H3 1.0000 . ?
C3 C4 1.521(2) . ?
C3 C5 1.527(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.520(2) . ?
C6 C8 1.521(2) . ?
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 C13 1.3894(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(2) . ?
C13 H13 0.9500 . ?
Pd1 Cl1 2.3042(4) . ?
Pd1 Cl1 2.3041(4) 3_556 ?
Pd1 Cl2 2.3105(5) 3_556 ?
Pd1 Cl2 2.3106(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C3 115.78(11) . . ?
C1 N1 N2 118.56(12) . . ?
C1 N1 C3 119.55(11) . . ?
N1 N2 H2 110.4 . . ?
C2 N2 N1 108.67(11) . . ?
C2 N2 H2 107.3 . . ?
C2 N3 N4 115.03(12) . . ?
N3 N4 C1 120.95(12) . . ?
N3 N4 C6 113.83(11) . . ?
C1 N4 C6 119.47(11) . . ?
C9 N5 H5 118.5 . . ?
C10 N5 H5 118.5 . . ?
C10 N5 C9 123.05(12) . . ?
O1 C1 N1 124.24(13) . . ?
O1 C1 N4 121.70(13) . . ?
N1 C1 N4 113.99(12) . . ?
N2 C2 C9 117.50(12) . . ?
N3 C2 N2 124.29(12) . . ?
N3 C2 C9 118.13(12) . . ?
N1 C3 H3 107.4 . . ?
N1 C3 C4 110.34(12) . . ?
N1 C3 C5 111.32(12) . . ?
C4 C3 H3 107.4 . . ?
C4 C3 C5 112.69(14) . . ?
C5 C3 H3 107.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6 107.9 . . ?
N4 C6 C7 110.62(13) . . ?
N4 C6 C8 108.45(12) . . ?
C7 C6 H6 107.9 . . ?
C7 C6 C8 113.87(13) . . ?
C8 C6 H6 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C2 117.63(12) . . ?
N5 C9 C13 118.97(12) . . ?
C13 C9 C2 123.34(13) . . ?
N5 C10 H10 120.1 . . ?
N5 C10 C11 119.88(13) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.80(13) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.25(14) . . ?
C13 C12 H12 119.9 . . ?
C9 C13 C12 119.01(13) . . ?
C9 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
Cl1 Pd1 Cl1 180.0 3_556 . ?
Cl1 Pd1 Cl2 91.266(13) . . ?
Cl1 Pd1 Cl2 91.265(13) 3_556 3_556 ?
Cl1 Pd1 Cl2 88.734(13) 3_556 . ?
Cl1 Pd1 Cl2 88.735(13) . 3_556 ?
Cl2 Pd1 Cl2 180.0 3_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1415461'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 N10 O2 Pd'
_chemical_formula_weight         627.05

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7686(5)
_cell_length_b                   10.5532(5)
_cell_length_c                   14.0846(7)
_cell_angle_alpha                77.023(2)
_cell_angle_beta                 77.476(2)
_cell_angle_gamma                77.674(2)
_cell_volume                     1360.35(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.09

_exptl_crystal_description       blade
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.727
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38023
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.508
_diffrn_reflns_theta_max         30.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7975
_reflns_number_gt                6432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_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-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0170P)²+1.4314P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7975
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.19509(19) -0.22678(17) 0.68847(12) 0.0104(3) Uani 1 1 d . . . . .
C2 C 0.47719(19) -0.25278(17) 0.61903(13) 0.0110(3) Uani 1 1 d . . . . .
C3 C 0.2581(2) -0.05782(18) 0.75471(13) 0.0127(3) Uani 1 1 d . . . . .
H3 H 0.1680 -0.0738 0.8014 0.015 Uiso 1 1 calc R U . . .
C4 C 0.3818(2) -0.1259(2) 0.80852(15) 0.0195(4) Uani 1 1 d . . . . .
H4A H 0.3857 -0.2217 0.8216 0.029 Uiso 1 1 calc R U . . .
H4B H 0.3678 -0.0955 0.8713 0.029 Uiso 1 1 calc R U . . .
H4C H 0.4713 -0.1043 0.7671 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2539(2) 0.09048(19) 0.72791(15) 0.0197(4) Uani 1 1 d . . . . .
H5A H 0.3386 0.1097 0.6792 0.029 Uiso 1 1 calc R U . . .
H5B H 0.2518 0.1246 0.7875 0.029 Uiso 1 1 calc R U . . .
H5C H 0.1683 0.1329 0.6997 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2208(2) -0.46538(17) 0.69119(14) 0.0131(3) Uani 1 1 d . . . . .
H6 H 0.1156 -0.4438 0.7139 0.016 Uiso 1 1 calc R U . . .
C7 C 0.2834(2) -0.56757(19) 0.77283(14) 0.0173(4) Uani 1 1 d . . . . .
H7A H 0.3853 -0.5955 0.7501 0.026 Uiso 1 1 calc R U . . .
H7B H 0.2353 -0.6442 0.7890 0.026 Uiso 1 1 calc R U . . .
H7C H 0.2697 -0.5287 0.8319 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2462(2) -0.51911(19) 0.59613(14) 0.0162(4) Uani 1 1 d . . . . .
H8A H 0.2027 -0.4522 0.5457 0.024 Uiso 1 1 calc R U . . .
H8B H 0.2033 -0.5986 0.6089 0.024 Uiso 1 1 calc R U . . .
H8C H 0.3488 -0.5412 0.5725 0.024 Uiso 1 1 calc R U . . .
C9 C 0.63167(19) -0.25656(17) 0.58857(13) 0.0106(3) Uani 1 1 d . . . . .
C10 C 0.80628(19) -0.13086(18) 0.50763(13) 0.0124(3) Uani 1 1 d . . . . .
H10 H 0.8323 -0.0513 0.4677 0.015 Uiso 1 1 calc R U . . .
C11 C 0.9119(2) -0.23312(19) 0.53814(14) 0.0146(4) Uani 1 1 d . . . . .
H11 H 1.0088 -0.2222 0.5218 0.018 Uiso 1 1 calc R U . . .
C12 C 0.8748(2) -0.35138(19) 0.59273(14) 0.0151(4) Uani 1 1 d . . . . .
H12 H 0.9461 -0.4231 0.6128 0.018 Uiso 1 1 calc R U . . .
C13 C 0.7326(2) -0.36361(18) 0.61755(13) 0.0133(3) Uani 1 1 d . . . . .
H13 H 0.7049 -0.4443 0.6539 0.016 Uiso 1 1 calc R U . . .
C14 C 0.82360(19) -0.65833(17) 0.78149(13) 0.0104(3) Uani 1 1 d . . . . .
C15 C 0.58310(19) -0.71892(17) 0.90335(12) 0.0097(3) Uani 1 1 d . . . . .
C16 C 0.89903(19) -0.67556(18) 0.93586(13) 0.0125(3) Uani 1 1 d . . . . .
H16 H 0.9905 -0.6511 0.8956 0.015 Uiso 1 1 calc R U . . .
C17 C 0.8680(2) -0.61604(19) 1.02819(14) 0.0162(4) Uani 1 1 d . . . . .
H17A H 0.8596 -0.5199 1.0094 0.024 Uiso 1 1 calc R U . . .
H17B H 0.9457 -0.6514 1.0658 0.024 Uiso 1 1 calc R U . . .
H17C H 0.7785 -0.6384 1.0692 0.024 Uiso 1 1 calc R U . . .
C18 C 0.9187(2) -0.82615(19) 0.96047(15) 0.0185(4) Uani 1 1 d . . . . .
H18A H 0.8300 -0.8532 0.9992 0.028 Uiso 1 1 calc R U . . .
H18B H 0.9955 -0.8607 0.9990 0.028 Uiso 1 1 calc R U . . .
H18C H 0.9433 -0.8612 0.8990 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7634(2) -0.76686(18) 0.66290(13) 0.0137(3) Uani 1 1 d . . . . .
H19 H 0.8356 -0.7168 0.6172 0.016 Uiso 1 1 calc R U . . .
C20 C 0.6310(2) -0.7368(2) 0.61636(15) 0.0230(4) Uani 1 1 d . . . . .
H20A H 0.5597 -0.7874 0.6586 0.035 Uiso 1 1 calc R U . . .
H20B H 0.6556 -0.7615 0.5509 0.035 Uiso 1 1 calc R U . . .
H20C H 0.5922 -0.6423 0.6095 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8289(3) -0.9127(2) 0.67720(16) 0.0250(5) Uani 1 1 d . . . . .
H21A H 0.9145 -0.9269 0.7065 0.037 Uiso 1 1 calc R U . . .
H21B H 0.8545 -0.9409 0.6130 0.037 Uiso 1 1 calc R U . . .
H21C H 0.7599 -0.9643 0.7213 0.037 Uiso 1 1 calc R U . . .
C22 C 0.45328(18) -0.74733(17) 0.97460(12) 0.0094(3) Uani 1 1 d . . . . .
C23 C 0.28895(19) -0.68084(18) 1.10845(13) 0.0119(3) Uani 1 1 d . . . . .
H23 H 0.2521 -0.6185 1.1509 0.014 Uiso 1 1 calc R U . . .
C24 C 0.2263(2) -0.79108(18) 1.12307(14) 0.0142(4) Uani 1 1 d . . . . .
H24 H 0.1499 -0.8063 1.1765 0.017 Uiso 1 1 calc R U . . .
C25 C 0.2771(2) -0.87923(18) 1.05831(14) 0.0149(4) Uani 1 1 d . . . . .
H25 H 0.2345 -0.9547 1.0663 0.018 Uiso 1 1 calc R U . . .
C26 C 0.3904(2) -0.85619(18) 0.98208(13) 0.0131(3) Uani 1 1 d . . . . .
H26 H 0.4244 -0.9138 0.9358 0.016 Uiso 1 1 calc R U . . .
N1 N 0.27940(16) -0.34280(15) 0.67270(12) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.42957(16) -0.36247(15) 0.65546(12) 0.0131(3) Uani 1 1 d . . . . .
N3 N 0.40000(16) -0.13005(15) 0.60468(11) 0.0119(3) Uani 1 1 d . . . . .
N4 N 0.26251(16) -0.11401(15) 0.66495(11) 0.0101(3) Uani 1 1 d . . . . .
N5 N 0.66797(16) -0.14184(15) 0.53339(11) 0.0103(3) Uani 1 1 d . . . . .
N6 N 0.73147(16) -0.72081(15) 0.75745(11) 0.0120(3) Uani 1 1 d . . . . .
N7 N 0.62273(16) -0.77665(15) 0.82741(11) 0.0115(3) Uani 1 1 d . . . . .
N8 N 0.64457(16) -0.63030(15) 0.92712(11) 0.0106(3) Uani 1 1 d . . . . .
N9 N 0.78504(16) -0.61859(14) 0.87438(11) 0.0097(3) Uani 1 1 d . . . . .
N10 N 0.40086(16) -0.65958(14) 1.03558(10) 0.0090(3) Uani 1 1 d . . . . .
O1 O 0.06726(14) -0.21568(13) 0.72141(10) 0.0165(3) Uani 1 1 d . . . . .
O2 O 0.93524(14) -0.63615(13) 0.72697(9) 0.0150(3) Uani 1 1 d . . . . .
Pd1 Pd 0.5000 0.0000 0.5000 0.00805(4) Uani 1 2 d S . P . .
Pd2 Pd 0.5000 -0.5000 1.0000 0.00722(4) Uani 1 2 d S . P . .


_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
C1 O1 1.224(2) . ?
C1 N1 1.356(2) . ?
C1 N4 1.422(2) . ?
C2 N2 1.296(2) . ?
C2 N3 1.348(2) . ?
C2 C9 1.471(2) . ?
C3 N4 1.501(2) . ?
C3 C5 1.519(3) . ?
C3 C4 1.527(3) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.473(2) . ?
C6 C8 1.521(3) . ?
C6 C7 1.525(3) . ?
C6 H6 1.0000 . ?
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 N5 1.355(2) . ?
C9 C13 1.381(2) . ?
C10 N5 1.344(2) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O2 1.224(2) . ?
C14 N6 1.358(2) . ?
C14 N9 1.412(2) . ?
C15 N7 1.295(2) . ?
C15 N8 1.347(2) . ?
C15 C22 1.477(2) . ?
C16 N9 1.500(2) . ?
C16 C17 1.514(3) . ?
C16 C18 1.528(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.467(2) . ?
C19 C20 1.518(3) . ?
C19 C21 1.522(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N10 1.350(2) . ?
C22 C26 1.388(2) . ?
C23 N10 1.347(2) . ?
C23 C24 1.383(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N1 N2 1.411(2) . ?
N3 N4 1.423(2) . ?
N3 Pd1 2.0126(14) . ?
N5 Pd1 2.0308(15) . ?
N6 N7 1.414(2) . ?
N8 N9 1.428(2) . ?
N8 Pd2 2.0286(15) . ?
N10 Pd2 2.0328(14) . ?
Pd1 N3 2.0126(15) 2_656 ?
Pd1 N5 2.0308(15) 2_656 ?
Pd2 N8 2.0286(15) 2_647 ?
Pd2 N10 2.0327(14) 2_647 ?

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
O1 C1 N1 123.58(16) . . ?
O1 C1 N4 119.83(16) . . ?
N1 C1 N4 116.59(15) . . ?
N2 C2 N3 127.19(17) . . ?
N2 C2 C9 119.08(16) . . ?
N3 C2 C9 113.72(15) . . ?
N4 C3 C5 111.05(15) . . ?
N4 C3 C4 112.05(15) . . ?
C5 C3 C4 110.95(16) . . ?
N4 C3 H3 107.5 . . ?
C5 C3 H3 107.5 . . ?
C4 C3 H3 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C8 110.37(15) . . ?
N1 C6 C7 110.92(15) . . ?
C8 C6 C7 111.38(16) . . ?
N1 C6 H6 108.0 . . ?
C8 C6 H6 108.0 . . ?
C7 C6 H6 108.0 . . ?
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 . . ?
N5 C9 C13 122.03(17) . . ?
N5 C9 C2 113.98(15) . . ?
C13 C9 C2 123.89(16) . . ?
N5 C10 C11 121.41(17) . . ?
N5 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 119.40(17) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 119.15(17) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C9 C13 C12 118.86(17) . . ?
C9 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O2 C14 N6 123.12(16) . . ?
O2 C14 N9 120.21(16) . . ?
N6 C14 N9 116.68(15) . . ?
N7 C15 N8 128.15(16) . . ?
N7 C15 C22 119.03(15) . . ?
N8 C15 C22 112.80(15) . . ?
N9 C16 C17 110.69(15) . . ?
N9 C16 C18 111.27(14) . . ?
C17 C16 C18 111.85(15) . . ?
N9 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 110.41(16) . . ?
N6 C19 C21 110.39(15) . . ?
C20 C19 C21 112.53(17) . . ?
N6 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N10 C22 C26 121.55(16) . . ?
N10 C22 C15 114.26(15) . . ?
C26 C22 C15 124.16(16) . . ?
N10 C23 C24 121.69(17) . . ?
N10 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 118.87(17) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 119.51(17) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C22 118.73(17) . . ?
C25 C26 H26 120.6 . . ?
C22 C26 H26 120.6 . . ?
C1 N1 N2 123.61(14) . . ?
C1 N1 C6 121.50(15) . . ?
N2 N1 C6 113.92(14) . . ?
C2 N2 N1 111.88(15) . . ?
C2 N3 N4 115.32(14) . . ?
C2 N3 Pd1 113.80(12) . . ?
N4 N3 Pd1 130.87(11) . . ?
C1 N4 N3 114.82(14) . . ?
C1 N4 C3 112.25(13) . . ?
N3 N4 C3 113.27(14) . . ?
C10 N5 C9 119.07(15) . . ?
C10 N5 Pd1 126.53(12) . . ?
C9 N5 Pd1 114.39(12) . . ?
C14 N6 N7 123.43(14) . . ?
C14 N6 C19 120.48(15) . . ?
N7 N6 C19 114.02(14) . . ?
C15 N7 N6 111.82(14) . . ?
C15 N8 N9 115.79(14) . . ?
C15 N8 Pd2 112.05(12) . . ?
N9 N8 Pd2 129.25(11) . . ?
C14 N9 N8 116.75(14) . . ?
C14 N9 C16 111.01(14) . . ?
N8 N9 C16 113.86(13) . . ?
C23 N10 C22 119.49(15) . . ?
C23 N10 Pd2 126.87(12) . . ?
C22 N10 Pd2 113.57(11) . . ?
N3 Pd1 N3 180.0 . 2_656 ?
N3 Pd1 N5 79.27(6) . . ?
N3 Pd1 N5 100.73(6) 2_656 . ?
N3 Pd1 N5 100.73(6) . 2_656 ?
N3 Pd1 N5 79.27(6) 2_656 2_656 ?
N5 Pd1 N5 180.00(8) . 2_656 ?
N8 Pd2 N8 180.00(8) . 2_647 ?
N8 Pd2 N10 101.36(6) . 2_647 ?
N8 Pd2 N10 78.64(6) 2_647 2_647 ?
N8 Pd2 N10 78.64(6) . . ?
N8 Pd2 N10 101.36(6) 2_647 . ?
N10 Pd2 N10 180.0 2_647 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C9 N5 167.06(16) . . . . ?
N3 C2 C9 N5 -12.9(2) . . . . ?
N2 C2 C9 C13 -16.6(3) . . . . ?
N3 C2 C9 C13 163.50(17) . . . . ?
N5 C10 C11 C12 2.9(3) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
N5 C9 C13 C12 2.6(3) . . . . ?
C2 C9 C13 C12 -173.49(17) . . . . ?
C11 C12 C13 C9 -1.1(3) . . . . ?
N7 C15 C22 N10 -163.86(16) . . . . ?
N8 C15 C22 N10 14.9(2) . . . . ?
N7 C15 C22 C26 18.0(3) . . . . ?
N8 C15 C22 C26 -163.26(17) . . . . ?
N10 C23 C24 C25 -2.5(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 C25 C26 C22 2.1(3) . . . . ?
N10 C22 C26 C25 -4.4(3) . . . . ?
C15 C22 C26 C25 173.65(17) . . . . ?
O1 C1 N1 N2 -165.81(17) . . . . ?
N4 C1 N1 N2 14.0(2) . . . . ?
O1 C1 N1 C6 2.3(3) . . . . ?
N4 C1 N1 C6 -177.96(15) . . . . ?
C8 C6 N1 C1 119.09(18) . . . . ?
C7 C6 N1 C1 -116.97(18) . . . . ?
C8 C6 N1 N2 -71.77(19) . . . . ?
C7 C6 N1 N2 52.2(2) . . . . ?
N3 C2 N2 N1 5.1(3) . . . . ?
C9 C2 N2 N1 -174.82(15) . . . . ?
C1 N1 N2 C2 -24.9(2) . . . . ?
C6 N1 N2 C2 166.19(15) . . . . ?
N2 C2 N3 N4 23.3(3) . . . . ?
C9 C2 N3 N4 -156.79(14) . . . . ?
N2 C2 N3 Pd1 -156.42(15) . . . . ?
C9 C2 N3 Pd1 23.51(19) . . . . ?
O1 C1 N4 N3 -164.64(15) . . . . ?
N1 C1 N4 N3 15.6(2) . . . . ?
O1 C1 N4 C3 64.1(2) . . . . ?
N1 C1 N4 C3 -115.71(17) . . . . ?
C2 N3 N4 C1 -32.9(2) . . . . ?
Pd1 N3 N4 C1 146.77(13) . . . . ?
C2 N3 N4 C3 97.91(18) . . . . ?
Pd1 N3 N4 C3 -82.46(18) . . . . ?
C5 C3 N4 C1 -149.48(16) . . . . ?
C4 C3 N4 C1 85.81(18) . . . . ?
C5 C3 N4 N3 78.48(19) . . . . ?
C4 C3 N4 N3 -46.23(19) . . . . ?
C11 C10 N5 C9 -1.5(3) . . . . ?
C11 C10 N5 Pd1 177.38(13) . . . . ?
C13 C9 N5 C10 -1.3(3) . . . . ?
C2 C9 N5 C10 175.13(15) . . . . ?
C13 C9 N5 Pd1 179.71(14) . . . . ?
C2 C9 N5 Pd1 -3.84(19) . . . . ?
O2 C14 N6 N7 163.31(17) . . . . ?
N9 C14 N6 N7 -16.7(2) . . . . ?
O2 C14 N6 C19 0.6(3) . . . . ?
N9 C14 N6 C19 -179.36(15) . . . . ?
C20 C19 N6 C14 -137.61(18) . . . . ?
C21 C19 N6 C14 97.3(2) . . . . ?
C20 C19 N6 N7 58.2(2) . . . . ?
C21 C19 N6 N7 -66.9(2) . . . . ?
N8 C15 N7 N6 -9.8(3) . . . . ?
C22 C15 N7 N6 168.77(15) . . . . ?
C14 N6 N7 C15 26.1(2) . . . . ?
C19 N6 N7 C15 -170.18(15) . . . . ?
N7 C15 N8 N9 -14.0(3) . . . . ?
C22 C15 N8 N9 167.35(14) . . . . ?
N7 C15 N8 Pd2 148.50(16) . . . . ?
C22 C15 N8 Pd2 -30.12(17) . . . . ?
O2 C14 N9 N8 171.05(15) . . . . ?
N6 C14 N9 N8 -8.9(2) . . . . ?
O2 C14 N9 C16 -56.2(2) . . . . ?
N6 C14 N9 C16 123.80(16) . . . . ?
C15 N8 N9 C14 23.4(2) . . . . ?
Pd2 N8 N9 C14 -135.58(13) . . . . ?
C15 N8 N9 C16 -108.07(17) . . . . ?
Pd2 N8 N9 C16 92.98(16) . . . . ?
C17 C16 N9 C14 171.18(15) . . . . ?
C18 C16 N9 C14 -63.79(19) . . . . ?
C17 C16 N9 N8 -54.63(19) . . . . ?
C18 C16 N9 N8 70.40(19) . . . . ?
C24 C23 N10 C22 0.4(3) . . . . ?
C24 C23 N10 Pd2 177.19(13) . . . . ?
C26 C22 N10 C23 3.1(2) . . . . ?
C15 C22 N10 C23 -175.09(15) . . . . ?
C26 C22 N10 Pd2 -174.08(13) . . . . ?
C15 C22 N10 Pd2 7.72(18) . . . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.086

_shelxl_version_number           2012-9

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rh132
_database_code_depnum_ccdc_archive 'CCDC 1415462'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_audit_creation_date             2014-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Cl N10 O2 Pd'
_chemical_formula_sum            'C26 H36 Cl N10 O2 Pd'
_chemical_formula_weight         662.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   18.4316(5)
_cell_length_b                   8.8810(2)
_cell_length_c                   18.9892(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.3960(10)
_cell_angle_gamma                90
_cell_volume                     2949.52(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.828
_cell_measurement_theta_min      2.557
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0410 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.9425.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1364
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.828
_diffrn_reflns_theta_min         1.861
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6285
_reflns_number_total             7644
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+2.2423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H19A)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=1-FVAR(1)
 Sof(H19)=Sof(C20')=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21')=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C16(H16), C19(H19), C19(H19A)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25), C26(H26)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C20(H20D,H20E,H20F), C20'(H20A,H20B,H20C),
 C21(H21D,H21E,H21F), C21'(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.68128(2) 0.42782(2) 0.33015(2) 0.01219(4) Uani 1 1 d . . . . .
Cl1 Cl 0.63595(3) 0.56723(7) 0.22202(3) 0.02825(12) Uani 1 1 d . . . . .
O1 O 0.85170(8) 0.24977(18) 0.59522(8) 0.0246(3) Uani 1 1 d . . . . .
O2 O 0.70341(9) 0.78409(18) 0.60721(8) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.72413(10) 0.2985(2) 0.56540(9) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.65094(9) 0.2623(2) 0.51474(9) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.70945(9) 0.29564(19) 0.42042(8) 0.0140(3) Uani 1 1 d . . . . .
N4 N 0.78344(9) 0.28015(19) 0.47311(9) 0.0145(3) Uani 1 1 d . . . . .
N5 N 0.57807(9) 0.33752(18) 0.32304(8) 0.0129(3) Uani 1 1 d . . . . .
N6 N 0.80826(9) 0.7069(2) 0.57775(9) 0.0176(3) Uani 1 1 d . . . . .
N7 N 0.84140(9) 0.65459(19) 0.52750(9) 0.0168(3) Uani 1 1 d . . . . .
N8 N 0.71937(9) 0.67296(19) 0.43361(9) 0.0161(3) Uani 1 1 d . . . . .
N9 N 0.69033(9) 0.72831(19) 0.48648(9) 0.0166(3) Uani 1 1 d . . . . .
N10 N 0.78918(9) 0.50745(19) 0.34438(9) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.79014(11) 0.2726(2) 0.54785(11) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.64978(10) 0.2747(2) 0.44648(10) 0.0133(4) Uani 1 1 d . . . . .
C3 C 0.83186(10) 0.1816(2) 0.44290(11) 0.0152(4) Uani 1 1 d . . . . .
H3 H 0.8168 0.2029 0.3885 0.018 Uiso 1 1 calc R . . . .
C4 C 0.81469(13) 0.0164(2) 0.45043(12) 0.0239(5) Uani 1 1 d . . . . .
H4A H 0.8304 -0.0110 0.5031 0.036 Uiso 1 1 calc GR . . . .
H4B H 0.8429 -0.0450 0.4250 0.036 Uiso 1 1 calc GR . . . .
H4C H 0.7597 -0.0014 0.4281 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.91669(11) 0.2177(3) 0.47450(13) 0.0244(5) Uani 1 1 d . . . . .
H5A H 0.9240 0.3271 0.4752 0.037 Uiso 1 1 calc GR . . . .
H5B H 0.9440 0.1710 0.4435 0.037 Uiso 1 1 calc GR . . . .
H5C H 0.9367 0.1783 0.5252 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.72641(13) 0.2896(3) 0.64347(11) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.7790 0.3192 0.6748 0.029 Uiso 1 1 calc R . . . .
C7 C 0.7128(2) 0.1314(3) 0.66479(15) 0.0555(9) Uani 1 1 d . . . . .
H7A H 0.6595 0.1031 0.6395 0.083 Uiso 1 1 calc GR . . . .
H7B H 0.7231 0.1258 0.7186 0.083 Uiso 1 1 calc GR . . . .
H7C H 0.7469 0.0621 0.6502 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.67112(13) 0.4022(3) 0.65834(11) 0.0251(5) Uani 1 1 d . . . . .
H8A H 0.6821 0.5029 0.6432 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.6769 0.4026 0.7114 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.6186 0.3738 0.6300 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.57573(10) 0.2725(2) 0.38656(10) 0.0132(4) Uani 1 1 d . . . . .
C10 C 0.51415(11) 0.3430(2) 0.26442(11) 0.0181(4) Uani 1 1 d . . . . .
H10 H 0.5161 0.3878 0.2196 0.022 Uiso 1 1 calc R . . . .
C11 C 0.44571(11) 0.2853(3) 0.26754(12) 0.0226(4) Uani 1 1 d . . . . .
H11 H 0.4013 0.2893 0.2252 0.027 Uiso 1 1 calc R . . . .
C12 C 0.44236(11) 0.2215(3) 0.33298(12) 0.0230(5) Uani 1 1 d . . . . .
H12 H 0.3955 0.1831 0.3363 0.028 Uiso 1 1 calc R . . . .
C13 C 0.50815(11) 0.2146(2) 0.39343(11) 0.0188(4) Uani 1 1 d . . . . .
H13 H 0.5072 0.1710 0.4388 0.023 Uiso 1 1 calc R . . . .
C14 C 0.73174(11) 0.7418(2) 0.56067(11) 0.0175(4) Uani 1 1 d . . . . .
C15 C 0.79328(11) 0.6399(2) 0.45878(10) 0.0142(4) Uani 1 1 d . . . . .
C16 C 0.60850(11) 0.7706(2) 0.46055(12) 0.0223(4) Uani 1 1 d . . . . .
H16 H 0.6000 0.8474 0.4957 0.027 Uiso 1 1 calc R . . . .
C17 C 0.58737(14) 0.8415(3) 0.38411(14) 0.0358(6) Uani 1 1 d . . . . .
H17A H 0.6211 0.9275 0.3852 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.5342 0.8759 0.3694 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.5932 0.7669 0.3482 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.55943(12) 0.6341(3) 0.46247(13) 0.0282(5) Uani 1 1 d . . . . .
H18A H 0.5616 0.5627 0.4239 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.5064 0.6662 0.4536 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.5786 0.5856 0.5112 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.86066(12) 0.7300(3) 0.65387(11) 0.0236(5) Uani 1 1 d . . . . .
H19 H 0.8323 0.7855 0.6828 0.028 Uiso 0.60(2) 1 calc R . P A 1
H19A H 0.8287 0.7387 0.6876 0.028 Uiso 0.40(2) 1 calc R . P A 2
C20 C 0.9117(10) 0.5943(13) 0.6782(7) 0.042(3) Uani 0.40(2) 1 d . . P A 2
H20D H 0.8803 0.5029 0.6697 0.063 Uiso 0.40(2) 1 calc GR . P A 2
H20E H 0.9403 0.6030 0.7311 0.063 Uiso 0.40(2) 1 calc GR . P A 2
H20F H 0.9475 0.5889 0.6495 0.063 Uiso 0.40(2) 1 calc GR . P A 2
C20' C 0.8864(4) 0.5824(8) 0.6915(4) 0.0252(13) Uani 0.60(2) 1 d . . P A 1
H20A H 0.8422 0.5278 0.6967 0.038 Uiso 0.60(2) 1 calc GR . P A 1
H20B H 0.9233 0.6003 0.7407 0.038 Uiso 0.60(2) 1 calc GR . P A 1
H20C H 0.9105 0.5225 0.6617 0.038 Uiso 0.60(2) 1 calc GR . P A 1
C21 C 0.9025(9) 0.8661(16) 0.6594(7) 0.040(3) Uani 0.40(2) 1 d . . P A 2
H21D H 0.9329 0.8624 0.6254 0.060 Uiso 0.40(2) 1 calc GR . P A 2
H21E H 0.9366 0.8785 0.7104 0.060 Uiso 0.40(2) 1 calc GR . P A 2
H21F H 0.8669 0.9512 0.6463 0.060 Uiso 0.40(2) 1 calc GR . P A 2
C21' C 0.9304(7) 0.8286(14) 0.6520(5) 0.049(2) Uani 0.60(2) 1 d . . P A 1
H21A H 0.9577 0.7782 0.6219 0.073 Uiso 0.60(2) 1 calc GR . P A 1
H21B H 0.9651 0.8424 0.7026 0.073 Uiso 0.60(2) 1 calc GR . P A 1
H21C H 0.9121 0.9270 0.6302 0.073 Uiso 0.60(2) 1 calc GR . P A 1
C22 C 0.82973(11) 0.5909(2) 0.40292(10) 0.0154(4) Uani 1 1 d . . . . .
C23 C 0.82252(13) 0.4680(3) 0.29307(12) 0.0239(5) Uani 1 1 d . . . . .
H23 H 0.7941 0.4099 0.2515 0.029 Uiso 1 1 calc R . . . .
C24 C 0.89633(14) 0.5093(3) 0.29896(13) 0.0313(5) Uani 1 1 d . . . . .
H24 H 0.9183 0.4792 0.2622 0.038 Uiso 1 1 calc R . . . .
C25 C 0.93800(13) 0.5950(3) 0.35878(13) 0.0281(5) Uani 1 1 d . . . . .
H25 H 0.9889 0.6249 0.3638 0.034 Uiso 1 1 calc R . . . .
C26 C 0.90394(12) 0.6364(2) 0.41141(12) 0.0213(4) Uani 1 1 d . . . . .
H26 H 0.9313 0.6955 0.4530 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3160(5) . ?
Pd1 N3 2.0060(15) . ?
Pd1 N5 2.0294(15) . ?
Pd1 N10 2.0468(16) . ?
O1 C1 1.222(2) . ?
O2 C14 1.219(2) . ?
N1 N2 1.425(2) . ?
N1 C1 1.378(3) . ?
N1 C6 1.472(2) . ?
N2 C2 1.294(2) . ?
N3 N4 1.421(2) . ?
N3 C2 1.354(2) . ?
N4 C1 1.387(2) . ?
N4 C3 1.488(2) . ?
N5 C9 1.350(2) . ?
N5 C10 1.342(2) . ?
N6 N7 1.367(2) . ?
N6 C14 1.379(3) . ?
N6 C19 1.477(3) . ?
N7 C15 1.333(2) . ?
N8 N9 1.369(2) . ?
N8 C15 1.327(2) . ?
N9 C14 1.380(3) . ?
N9 C16 1.480(2) . ?
N10 C22 1.349(2) . ?
N10 C23 1.352(2) . ?
C2 C9 1.476(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.517(3) . ?
C3 C5 1.522(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.505(4) . ?
C6 C8 1.516(3) . ?
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 C13 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C15 C22 1.489(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.516(3) . ?
C16 C18 1.519(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C19 C20 1.508(13) . ?
C19 C20' 1.496(8) . ?
C19 C21 1.420(14) . ?
C19 C21' 1.566(9) . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C20' H20A 0.9800 . ?
C20' H20B 0.9800 . ?
C20' H20C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21' H21A 0.9800 . ?
C21' H21B 0.9800 . ?
C21' H21C 0.9800 . ?
C22 C26 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 Cl1 173.74(5) . . ?
N3 Pd1 N5 79.04(6) . . ?
N3 Pd1 N10 96.36(6) . . ?
N5 Pd1 Cl1 94.82(5) . . ?
N5 Pd1 N10 175.38(6) . . ?
N10 Pd1 Cl1 89.77(5) . . ?
N2 N1 C6 112.83(16) . . ?
C1 N1 N2 121.26(16) . . ?
C1 N1 C6 119.19(17) . . ?
C2 N2 N1 111.72(15) . . ?
N4 N3 Pd1 126.19(12) . . ?
C2 N3 Pd1 111.84(12) . . ?
C2 N3 N4 116.05(15) . . ?
N3 N4 C3 110.16(14) . . ?
C1 N4 N3 118.75(15) . . ?
C1 N4 C3 119.69(16) . . ?
C9 N5 Pd1 113.77(12) . . ?
C10 N5 Pd1 126.86(13) . . ?
C10 N5 C9 119.30(16) . . ?
N7 N6 C14 124.17(16) . . ?
N7 N6 C19 115.60(16) . . ?
C14 N6 C19 120.20(16) . . ?
C15 N7 N6 114.27(16) . . ?
C15 N8 N9 114.20(16) . . ?
N8 N9 C14 124.17(16) . . ?
N8 N9 C16 116.12(16) . . ?
C14 N9 C16 119.67(16) . . ?
C22 N10 Pd1 124.15(12) . . ?
C22 N10 C23 118.46(17) . . ?
C23 N10 Pd1 117.33(14) . . ?
O1 C1 N1 122.35(18) . . ?
O1 C1 N4 121.56(18) . . ?
N1 C1 N4 116.04(16) . . ?
N2 C2 N3 128.26(17) . . ?
N2 C2 C9 119.35(16) . . ?
N3 C2 C9 112.34(15) . . ?
N4 C3 H3 106.4 . . ?
N4 C3 C4 111.35(16) . . ?
N4 C3 C5 112.98(16) . . ?
C4 C3 H3 106.4 . . ?
C4 C3 C5 112.69(17) . . ?
C5 C3 H3 106.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6 107.4 . . ?
N1 C6 C7 111.52(19) . . ?
N1 C6 C8 110.18(17) . . ?
C7 C6 H6 107.4 . . ?
C7 C6 C8 112.7(2) . . ?
C8 C6 H6 107.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C2 113.63(16) . . ?
N5 C9 C13 121.59(17) . . ?
C13 C9 C2 124.75(17) . . ?
N5 C10 H10 119.1 . . ?
N5 C10 C11 121.72(19) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.38(19) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.17(19) . . ?
C13 C12 H12 120.4 . . ?
C9 C13 H13 120.6 . . ?
C12 C13 C9 118.81(19) . . ?
C12 C13 H13 120.6 . . ?
O2 C14 N6 122.62(19) . . ?
O2 C14 N9 122.80(19) . . ?
N6 C14 N9 114.57(16) . . ?
N7 C15 C22 114.57(16) . . ?
N8 C15 N7 128.43(17) . . ?
N8 C15 C22 116.82(17) . . ?
N9 C16 H16 108.0 . . ?
N9 C16 C17 110.54(17) . . ?
N9 C16 C18 109.98(18) . . ?
C17 C16 H16 108.0 . . ?
C17 C16 C18 112.29(19) . . ?
C18 C16 H16 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19 108.2 . . ?
N6 C19 H19A 107.6 . . ?
N6 C19 C20 109.9(4) . . ?
N6 C19 C20' 110.9(3) . . ?
N6 C19 C21' 110.1(4) . . ?
C20 C19 H19A 107.6 . . ?
C20' C19 H19 108.2 . . ?
C20' C19 C21' 111.2(4) . . ?
C21 C19 N6 111.3(5) . . ?
C21 C19 H19A 107.6 . . ?
C21 C19 C20 112.7(6) . . ?
C21' C19 H19 108.2 . . ?
C19 C20 H20D 109.5 . . ?
C19 C20 H20E 109.5 . . ?
C19 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C19 C20' H20A 109.5 . . ?
C19 C20' H20B 109.5 . . ?
C19 C20' H20C 109.5 . . ?
H20A C20' H20B 109.5 . . ?
H20A C20' H20C 109.5 . . ?
H20B C20' H20C 109.5 . . ?
C19 C21 H21D 109.5 . . ?
C19 C21 H21E 109.5 . . ?
C19 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C19 C21' H21A 109.5 . . ?
C19 C21' H21B 109.5 . . ?
C19 C21' H21C 109.5 . . ?
H21A C21' H21B 109.5 . . ?
H21A C21' H21C 109.5 . . ?
H21B C21' H21C 109.5 . . ?
N10 C22 C15 119.37(16) . . ?
N10 C22 C26 121.73(17) . . ?
C26 C22 C15 118.87(18) . . ?
N10 C23 H23 118.9 . . ?
N10 C23 C24 122.3(2) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.5(2) . . ?
C26 C25 H25 120.7 . . ?
C22 C26 C25 119.6(2) . . ?
C22 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rh149
_database_code_depnum_ccdc_archive 'CCDC 1415460'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H42 N10 O3 Pd S, 2(B F4)'
_chemical_formula_sum            'C28 H42 B2 F8 N10 O3 Pd S'
_chemical_formula_weight         878.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   9.2988(4)
_cell_length_b                   22.7666(9)
_cell_length_c                   18.2185(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.149(3)
_cell_angle_gamma                90
_cell_volume                     3854.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8378
_cell_measurement_temperature    90
_cell_measurement_theta_max      56.950
_cell_measurement_theta_min      3.107
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.129
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.5799.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.737
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17665
_diffrn_reflns_point_group_measured_fraction_full 0.737
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         56.968
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.737
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3919
_reflns_number_total             5136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.276
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     483
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+57.4903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(B2)=Sof(F10)=Sof(F11)=Sof(F13)=Sof(F16)=1-FVAR(1)
 Sof(B3)=Sof(F9)=Sof(F12)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F1)=Sof(F4)=Sof(F6)=Sof(F8)=1-FVAR(2)
 Sof(F2)=Sof(F3)=Sof(F5)=Sof(F7)=FVAR(2)
5.a Free rotating group:
 S1(C27,C28,H27A,H27B,H27C,O3), B2(F10,F11,F13,F16), B3(F9,F12,F14,F15)
5.b Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C16(H16), C19(H19)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25), C26(H26)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4646(10) 0.6252(5) 0.4190(6) 0.035(2) Uani 1 1 d . U . . .
C2 C 0.4446(10) 0.6358(4) 0.5663(5) 0.032(2) Uani 1 1 d . U . . .
C3 C 0.6956(11) 0.6811(5) 0.4310(6) 0.038(2) Uani 1 1 d . U . . .
H3 H 0.7467 0.7049 0.4701 0.046 Uiso 1 1 calc R . . . .
C4 C 0.6836(12) 0.7192(5) 0.3635(6) 0.045(3) Uani 1 1 d . U . . .
H4A H 0.6490 0.6956 0.3215 0.067 Uiso 1 1 calc GR . . . .
H4B H 0.7783 0.7356 0.3534 0.067 Uiso 1 1 calc GR . . . .
H4C H 0.6157 0.7513 0.3717 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.7847(12) 0.6260(5) 0.4208(6) 0.046(3) Uani 1 1 d . U . . .
H5A H 0.7826 0.6019 0.4653 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.8843 0.6370 0.4116 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.7447 0.6036 0.3789 0.069 Uiso 1 1 calc GR . . . .
C6 C 0.2740(11) 0.5497(5) 0.4217(6) 0.039(2) Uani 1 1 d . U . . .
H6 H 0.2548 0.5631 0.3700 0.046 Uiso 1 1 calc R . . . .
C7 C 0.3549(12) 0.4923(5) 0.4186(7) 0.054(3) Uani 1 1 d . U . . .
H7A H 0.4445 0.4982 0.3929 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.2953 0.4631 0.3923 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.3773 0.4784 0.4687 0.080 Uiso 1 1 calc GR . . . .
C8 C 0.1322(12) 0.5443(6) 0.4569(7) 0.054(3) Uani 1 1 d . U . . .
H8A H 0.1465 0.5273 0.5061 0.081 Uiso 1 1 calc GR . . . .
H8B H 0.0687 0.5188 0.4270 0.081 Uiso 1 1 calc GR . . . .
H8C H 0.0884 0.5833 0.4608 0.081 Uiso 1 1 calc GR . . . .
C9 C 0.4466(11) 0.6396(4) 0.6461(5) 0.035(2) Uani 1 1 d . U . . .
C10 C 0.5466(12) 0.6886(5) 0.7469(6) 0.043(3) Uani 1 1 d . U . . .
H10 H 0.6052 0.7194 0.7668 0.052 Uiso 1 1 calc R . . . .
C11 C 0.4779(13) 0.6518(5) 0.7947(6) 0.049(3) Uani 1 1 d . U . . .
H11 H 0.4909 0.6566 0.8463 0.059 Uiso 1 1 calc R . . . .
C12 C 0.3915(13) 0.6087(5) 0.7666(6) 0.047(3) Uani 1 1 d . U . . .
H12 H 0.3433 0.5831 0.7987 0.057 Uiso 1 1 calc R . . . .
C13 C 0.3732(11) 0.6018(5) 0.6914(6) 0.042(2) Uani 1 1 d . U . . .
H13 H 0.3121 0.5720 0.6712 0.050 Uiso 1 1 calc R . . . .
C14 C 1.1338(12) 0.7950(5) 0.6258(6) 0.046(2) Uani 1 1 d . U . . .
C15 C 0.8832(11) 0.8183(5) 0.5521(6) 0.037(2) Uani 1 1 d . U . . .
C16 C 1.0336(13) 0.6966(5) 0.6542(7) 0.053(3) Uani 1 1 d . U . . .
H16 H 1.1357 0.6900 0.6714 0.064 Uiso 1 1 calc R . . . .
C17 C 0.9408(15) 0.6983(6) 0.7201(7) 0.067(3) Uani 1 1 d . U . . .
H17A H 0.9719 0.7306 0.7525 0.100 Uiso 1 1 calc GR . . . .
H17B H 0.9499 0.6610 0.7469 0.100 Uiso 1 1 calc GR . . . .
H17C H 0.8401 0.7043 0.7040 0.100 Uiso 1 1 calc GR . . . .
C18 C 0.9900(14) 0.6480(5) 0.6009(7) 0.055(3) Uani 1 1 d . U . . .
H18A H 0.8883 0.6525 0.5859 0.082 Uiso 1 1 calc GR . . . .
H18B H 1.0046 0.6098 0.6248 0.082 Uiso 1 1 calc GR . . . .
H18C H 1.0489 0.6503 0.5575 0.082 Uiso 1 1 calc GR . . . .
C19 C 1.1981(13) 0.8996(5) 0.6105(8) 0.061(3) Uani 1 1 d . U . . .
H19 H 1.2959 0.8839 0.6240 0.074 Uiso 1 1 calc R . . . .
C20 C 1.1462(16) 0.9334(6) 0.6756(8) 0.079(4) Uani 1 1 d . U . . .
H20A H 1.0538 0.9521 0.6626 0.118 Uiso 1 1 calc GR . . . .
H20B H 1.2170 0.9637 0.6898 0.118 Uiso 1 1 calc GR . . . .
H20C H 1.1341 0.9065 0.7169 0.118 Uiso 1 1 calc GR . . . .
C21 C 1.2107(15) 0.9363(6) 0.5428(9) 0.077(4) Uani 1 1 d . U . . .
H21A H 1.2246 0.9107 0.5004 0.115 Uiso 1 1 calc GR . . . .
H21B H 1.2932 0.9629 0.5491 0.115 Uiso 1 1 calc GR . . . .
H21C H 1.1226 0.9594 0.5346 0.115 Uiso 1 1 calc GR . . . .
C22 C 0.7469(11) 0.8337(5) 0.5103(6) 0.038(2) Uani 1 1 d . U . . .
C23 C 0.5071(11) 0.8148(5) 0.4821(5) 0.038(2) Uani 1 1 d . U . . .
H23 H 0.4235 0.7918 0.4891 0.046 Uiso 1 1 calc R . . . .
C24 C 0.4977(13) 0.8612(5) 0.4337(6) 0.045(3) Uani 1 1 d . U . . .
H24 H 0.4106 0.8690 0.4065 0.054 Uiso 1 1 calc R . . . .
C25 C 0.6173(13) 0.8960(5) 0.4255(6) 0.053(3) Uani 1 1 d . U . . .
H25 H 0.6130 0.9292 0.3940 0.064 Uiso 1 1 calc R . . . .
C26 C 0.7429(13) 0.8817(5) 0.4636(6) 0.049(3) Uani 1 1 d . U . . .
H26 H 0.8269 0.9048 0.4579 0.059 Uiso 1 1 calc R . . . .
N1 N 0.3675(8) 0.5949(4) 0.4592(4) 0.0348(18) Uani 1 1 d . U . . .
N2 N 0.3611(8) 0.5958(4) 0.5331(4) 0.0327(18) Uani 1 1 d . U . . .
N3 N 0.5356(8) 0.6718(4) 0.5330(4) 0.0346(18) Uani 1 1 d . U . . .
N4 N 0.5533(9) 0.6645(4) 0.4602(4) 0.0377(19) Uani 1 1 d . U . . .
N5 N 0.5339(9) 0.6828(4) 0.6733(4) 0.0364(19) Uani 1 1 d . U . . .
N6 N 1.1025(10) 0.8492(4) 0.5949(6) 0.050(2) Uani 1 1 d . U . . .
N7 N 0.9745(9) 0.8629(4) 0.5592(5) 0.047(2) Uani 1 1 d . U . . .
N8 N 0.8971(9) 0.7642(4) 0.5761(5) 0.0400(19) Uani 1 1 d . U . . .
N9 N 1.0242(9) 0.7544(4) 0.6151(5) 0.046(2) Uani 1 1 d . U . . .
N10 N 0.6294(9) 0.8005(4) 0.5201(4) 0.0346(18) Uani 1 1 d . U . . .
O1 O 0.4794(7) 0.6178(3) 0.3543(4) 0.0453(19) Uani 1 1 d . U . . .
O2 O 1.2437(9) 0.7845(4) 0.6606(5) 0.062(2) Uani 1 1 d . U . . .
Pd1 Pd 0.60019(8) 0.73880(3) 0.59854(4) 0.0343(3) Uani 1 1 d . U . . .
S1 S 0.5965(3) 0.85896(11) 0.68088(13) 0.0379(6) Uani 1 1 d . U . A -1
C27 C 0.4973(8) 0.8615(3) 0.7646(3) 0.051(3) Uani 1 1 d G U . A -1
C28 C 0.7446(6) 0.9050(3) 0.7135(5) 0.057(3) Uani 1 1 d G U . A -1
H28A H 0.7068 0.9420 0.7324 0.086 Uiso 1 1 calc GR . . A -1
H28B H 0.8078 0.9133 0.6729 0.086 Uiso 1 1 calc GR . . A -1
H28C H 0.7994 0.8846 0.7528 0.086 Uiso 1 1 calc GR . . A -1
H27A H 0.5649 0.8445 0.8101 0.09(4) Uiso 1 1 d G . . A -1
H27B H 0.4626 0.9064 0.7753 0.07(4) Uiso 1 1 d G . . A -1
H27C H 0.4033 0.8333 0.7560 0.11(5) Uiso 1 1 d G . . A -1
O3 O 0.6548(6) 0.79764(14) 0.6745(3) 0.0393(16) Uani 1 1 d G U . A -1
B1 B 1.1734(14) 0.7420(6) 0.4275(7) 0.045(2) Uani 1 1 d . U . . .
F1 F 1.230(4) 0.7899(18) 0.394(2) 0.055(7) Uani 0.22(2) 1 d . U P B 2
F2 F 1.1791(13) 0.8024(4) 0.4321(8) 0.071(4) Uani 0.78(2) 1 d . U P B 1
F3 F 1.2487(12) 0.7251(7) 0.3685(5) 0.069(4) Uani 0.78(2) 1 d . U P B 1
F4 F 1.206(4) 0.6951(19) 0.379(2) 0.056(7) Uani 0.22(2) 1 d . U P B 2
F5 F 1.239(2) 0.7178(6) 0.4906(9) 0.047(4) Uani 0.78(2) 1 d . U P B 1
F6 F 1.235(8) 0.735(3) 0.498(3) 0.042(8) Uani 0.22(2) 1 d . U P B 2
F7 F 1.0320(11) 0.7244(6) 0.4205(7) 0.058(3) Uani 0.78(2) 1 d . U P B 1
F8 F 1.029(4) 0.750(2) 0.430(3) 0.049(7) Uani 0.22(2) 1 d . U P B 2
B2 B 0.9726(19) 0.5257(7) 0.7694(9) 0.059(7) Uani 0.285(12) 1 d . U P C 1
F10 F 0.869(2) 0.5661(9) 0.7919(13) 0.077(8) Uani 0.285(12) 1 d G U P C 1
F11 F 1.101(2) 0.5554(11) 0.7554(16) 0.049(7) Uani 0.285(12) 1 d G U P C 1
F13 F 0.922(3) 0.4973(10) 0.7053(12) 0.061(8) Uani 0.285(12) 1 d G U P C 1
F16 F 0.999(3) 0.4840(12) 0.8250(13) 0.063(8) Uani 0.285(12) 1 d G U P C 1
B3 B 1.0223(6) 0.5188(3) 0.7472(3) 0.048(3) Uani 0.715(12) 1 d . U P C -1
F9 F 1.1102(8) 0.4925(4) 0.6956(4) 0.067(3) Uani 0.715(12) 1 d G U P C -1
F12 F 1.0747(11) 0.5751(3) 0.7643(6) 0.059(4) Uani 0.715(12) 1 d G U P C -1
F14 F 0.8813(7) 0.5232(4) 0.7177(5) 0.059(3) Uani 0.715(12) 1 d G U P C -1
F15 F 1.0231(11) 0.4844(5) 0.8110(4) 0.049(3) Uani 0.715(12) 1 d G U P C -1


_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
C1 N1 1.370(13) . ?
C1 N4 1.414(13) . ?
C1 O1 1.204(11) . ?
C2 C9 1.456(14) . ?
C2 N2 1.328(12) . ?
C2 N3 1.339(13) . ?
C3 H3 1.0000 . ?
C3 C4 1.507(14) . ?
C3 C5 1.519(15) . ?
C3 N4 1.493(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.509(15) . ?
C6 C8 1.493(15) . ?
C6 N1 1.496(12) . ?
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 C13 1.389(14) . ?
C9 N5 1.356(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(15) . ?
C10 N5 1.348(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(14) . ?
C13 H13 0.9500 . ?
C14 N6 1.381(15) . ?
C14 N9 1.385(14) . ?
C14 O2 1.208(13) . ?
C15 C22 1.495(14) . ?
C15 N7 1.327(13) . ?
C15 N8 1.312(13) . ?
C16 H16 1.0000 . ?
C16 C17 1.506(17) . ?
C16 C18 1.518(16) . ?
C16 N9 1.497(14) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.509(18) . ?
C19 C21 1.497(19) . ?
C19 N6 1.474(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C26 1.385(15) . ?
C22 N10 1.346(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(15) . ?
C23 N10 1.349(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(16) . ?
C26 H26 0.9500 . ?
N1 N2 1.349(11) . ?
N3 N4 1.353(11) . ?
N3 Pd1 2.016(8) . ?
N5 Pd1 1.982(8) . ?
N6 N7 1.371(12) . ?
N8 N9 1.374(12) . ?
N10 Pd1 2.029(8) . ?
Pd1 O3 1.979(4) . ?
S1 C27 1.8125 . ?
S1 C28 1.8129 . ?
S1 O3 1.5036 . ?
C27 H27A 1.0920 . ?
C27 H27B 1.0925 . ?
C27 H27C 1.0898 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B1 F1 1.37(4) . ?
B1 F2 1.378(17) . ?
B1 F3 1.361(16) . ?
B1 F4 1.42(4) . ?
B1 F5 1.40(2) . ?
B1 F6 1.40(6) . ?
B1 F7 1.375(17) . ?
B1 F8 1.36(4) . ?
B2 F10 1.4019 . ?
B2 F11 1.4023 . ?
B2 F13 1.4020 . ?
B2 F16 1.4022 . ?
B2 B3 0.645(19) . ?
B2 F12 1.48(2) . ?
B2 F14 1.25(2) . ?
B2 F15 1.28(2) . ?
F10 F14 1.68(2) . ?
F11 B3 1.11(2) . ?
F11 F12 0.54(3) . ?
F13 B3 1.28(2) . ?
F13 F9 1.77(3) . ?
F13 F14 0.74(2) . ?
F16 B3 1.65(2) . ?
B3 F9 1.4025 . ?
B3 F12 1.4018 . ?
B3 F14 1.4021 . ?
B3 F15 1.4018 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N4 114.7(9) . . ?
O1 C1 N1 123.8(9) . . ?
O1 C1 N4 121.5(9) . . ?
N2 C2 C9 118.8(9) . . ?
N2 C2 N3 125.5(9) . . ?
N3 C2 C9 115.6(9) . . ?
C4 C3 H3 106.8 . . ?
C4 C3 C5 113.6(9) . . ?
C5 C3 H3 106.8 . . ?
N4 C3 H3 106.8 . . ?
N4 C3 C4 113.4(8) . . ?
N4 C3 C5 109.2(9) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6 107.5 . . ?
C8 C6 H6 107.5 . . ?
C8 C6 C7 113.2(10) . . ?
C8 C6 N1 111.6(8) . . ?
N1 C6 H6 107.5 . . ?
N1 C6 C7 109.4(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C2 124.6(10) . . ?
N5 C9 C2 113.2(9) . . ?
N5 C9 C13 122.2(9) . . ?
C11 C10 H10 118.6 . . ?
N5 C10 H10 118.6 . . ?
N5 C10 C11 122.8(10) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(10) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(11) . . ?
C13 C12 H12 119.8 . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.2(10) . . ?
C12 C13 H13 120.9 . . ?
N6 C14 N9 113.4(10) . . ?
O2 C14 N6 123.6(11) . . ?
O2 C14 N9 123.0(11) . . ?
N7 C15 C22 113.4(9) . . ?
N8 C15 C22 117.4(9) . . ?
N8 C15 N7 129.2(10) . . ?
C17 C16 H16 108.6 . . ?
C17 C16 C18 112.4(11) . . ?
C18 C16 H16 108.6 . . ?
N9 C16 H16 108.6 . . ?
N9 C16 C17 109.4(10) . . ?
N9 C16 C18 109.1(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C21 C19 C20 113.6(12) . . ?
N6 C19 H19 107.7 . . ?
N6 C19 C20 109.9(11) . . ?
N6 C19 C21 110.0(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C22 C15 120.0(10) . . ?
N10 C22 C15 118.5(9) . . ?
N10 C22 C26 121.4(10) . . ?
C24 C23 H23 118.4 . . ?
N10 C23 H23 118.4 . . ?
N10 C23 C24 123.1(10) . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(11) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(11) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.0 . . ?
C25 C26 C22 120.0(11) . . ?
C25 C26 H26 120.0 . . ?
C1 N1 C6 119.0(8) . . ?
N2 N1 C1 125.5(8) . . ?
N2 N1 C6 114.8(8) . . ?
C2 N2 N1 114.7(8) . . ?
C2 N3 N4 118.2(8) . . ?
C2 N3 Pd1 111.9(6) . . ?
N4 N3 Pd1 129.0(6) . . ?
C1 N4 C3 118.6(8) . . ?
N3 N4 C1 120.5(8) . . ?
N3 N4 C3 117.4(8) . . ?
C9 N5 Pd1 114.3(6) . . ?
C10 N5 C9 117.6(9) . . ?
C10 N5 Pd1 127.0(7) . . ?
C14 N6 C19 120.0(10) . . ?
N7 N6 C14 124.2(9) . . ?
N7 N6 C19 114.8(9) . . ?
C15 N7 N6 114.3(9) . . ?
C15 N8 N9 113.3(9) . . ?
C14 N9 C16 119.4(9) . . ?
N8 N9 C14 125.4(9) . . ?
N8 N9 C16 115.0(9) . . ?
C22 N10 C23 118.0(9) . . ?
C22 N10 Pd1 127.8(7) . . ?
C23 N10 Pd1 113.3(7) . . ?
N3 Pd1 N10 98.7(3) . . ?
N5 Pd1 N3 80.0(3) . . ?
N5 Pd1 N10 169.5(3) . . ?
O3 Pd1 N3 171.9(3) . . ?
O3 Pd1 N5 91.9(3) . . ?
O3 Pd1 N10 89.2(3) . . ?
C27 S1 C28 96.4 . . ?
O3 S1 C27 106.9 . . ?
O3 S1 C28 106.9 . . ?
S1 C27 H27A 109.3 . . ?
S1 C27 H27B 110.0 . . ?
S1 C27 H27C 107.0 . . ?
H27A C27 H27B 111.2 . . ?
H27A C27 H27C 109.7 . . ?
H27B C27 H27C 109.7 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 O3 Pd1 126.8(3) . . ?
F1 B1 F4 103(2) . . ?
F1 B1 F6 111(3) . . ?
F2 B1 F5 109.2(11) . . ?
F3 B1 F2 108.1(12) . . ?
F3 B1 F5 108.5(13) . . ?
F3 B1 F7 111.3(12) . . ?
F6 B1 F4 113(3) . . ?
F7 B1 F2 109.3(11) . . ?
F7 B1 F5 110.4(14) . . ?
F8 B1 F1 108(3) . . ?
F8 B1 F4 111(3) . . ?
F8 B1 F6 111(4) . . ?
F10 B2 F11 109.5 . . ?
F10 B2 F13 109.4 . . ?
F10 B2 F16 109.5 . . ?
F10 B2 F12 88.1(10) . . ?
F11 B2 F12 21.4(10) . . ?
F13 B2 F11 109.5 . . ?
F13 B2 F16 109.5 . . ?
F13 B2 F12 119.8(15) . . ?
F16 B2 F11 109.5 . . ?
F16 B2 F12 117.8(16) . . ?
B3 B2 F10 149(2) . . ?
B3 B2 F11 51(2) . . ?
B3 B2 F13 66(2) . . ?
B3 B2 F16 100(2) . . ?
B3 B2 F12 71(2) . . ?
B3 B2 F14 90(2) . . ?
B3 B2 F15 86(2) . . ?
F14 B2 F10 78.3(10) . . ?
F14 B2 F11 116.4(15) . . ?
F14 B2 F13 31.6(10) . . ?
F14 B2 F16 127.5(14) . . ?
F14 B2 F12 114.2(16) . . ?
F14 B2 F15 129.5(18) . . ?
F15 B2 F10 123.1(13) . . ?
F15 B2 F11 99.5(18) . . ?
F15 B2 F13 105.1(17) . . ?
F15 B2 F16 14.0(14) . . ?
F15 B2 F12 111.8(15) . . ?
B2 F10 F14 46.7(8) . . ?
B3 F11 B2 26.7(9) . . ?
F12 F11 B2 87(3) . . ?
F12 F11 B3 111(3) . . ?
B2 F13 F9 78.8(9) . . ?
B3 F13 B2 27.3(9) . . ?
B3 F13 F9 51.7(10) . . ?
F14 F13 B2 62.5(17) . . ?
F14 F13 B3 83.2(17) . . ?
F14 F13 F9 127(3) . . ?
B2 F16 B3 22.7(6) . . ?
B2 B3 F11 102(2) . . ?
B2 B3 F13 87(2) . . ?
B2 B3 F16 56.9(18) . . ?
B2 B3 F9 167(2) . . ?
B2 B3 F12 84(2) . . ?
B2 B3 F14 62.7(19) . . ?
B2 B3 F15 66.2(19) . . ?
F11 B3 F13 146(2) . . ?
F11 B3 F16 110.6(16) . . ?
F11 B3 F9 90.7(13) . . ?
F11 B3 F12 21.0(13) . . ?
F11 B3 F14 126.7(18) . . ?
F11 B3 F15 109(2) . . ?
F13 B3 F16 102.2(15) . . ?
F13 B3 F9 82.5(11) . . ?
F13 B3 F12 136.2(13) . . ?
F13 B3 F14 31.5(10) . . ?
F13 B3 F15 105.2(15) . . ?
F9 B3 F16 118.2(11) . . ?
F12 B3 F16 107.7(15) . . ?
F12 B3 F9 109.4 . . ?
F12 B3 F14 109.5 . . ?
F14 B3 F16 102.2(14) . . ?
F14 B3 F9 109.4 . . ?
F15 B3 F16 9.4(11) . . ?
F15 B3 F9 109.5 . . ?
F15 B3 F12 109.5 . . ?
F15 B3 F14 109.5 . . ?
B3 F9 F13 45.8(6) . . ?
F11 F12 B2 72(2) . . ?
F11 F12 B3 48(2) . . ?
B3 F12 B2 25.7(7) . . ?
B2 F14 F10 55.0(8) . . ?
B2 F14 B3 27.4(9) . . ?
F13 F14 B2 85.9(19) . . ?
F13 F14 F10 140(2) . . ?
F13 F14 B3 65.3(18) . . ?
B3 F14 F10 79.6(9) . . ?
B2 F15 B3 27.3(9) . . ?

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 N1 N2 C2 9.5(13) . . . . ?
C2 C9 C13 C12 176.4(10) . . . . ?
C2 C9 N5 C10 -177.9(9) . . . . ?
C2 C9 N5 Pd1 12.5(11) . . . . ?
C2 N3 N4 C1 8.0(13) . . . . ?
C2 N3 N4 C3 -150.7(9) . . . . ?
C4 C3 N4 C1 69.4(12) . . . . ?
C4 C3 N4 N3 -131.5(9) . . . . ?
C5 C3 N4 C1 -58.3(11) . . . . ?
C5 C3 N4 N3 100.9(10) . . . . ?
C6 N1 N2 C2 179.7(8) . . . . ?
C7 C6 N1 C1 84.1(11) . . . . ?
C7 C6 N1 N2 -86.8(10) . . . . ?
C8 C6 N1 C1 -149.8(10) . . . . ?
C8 C6 N1 N2 39.3(12) . . . . ?
C9 C2 N2 N1 -179.2(8) . . . . ?
C9 C2 N3 N4 170.9(8) . . . . ?
C9 C2 N3 Pd1 -19.1(10) . . . . ?
C10 C11 C12 C13 0.2(18) . . . . ?
C11 C10 N5 C9 1.7(16) . . . . ?
C11 C10 N5 Pd1 169.8(9) . . . . ?
C11 C12 C13 C9 0.7(17) . . . . ?
C13 C9 N5 C10 -0.8(15) . . . . ?
C13 C9 N5 Pd1 -170.3(8) . . . . ?
C14 N6 N7 C15 -4.2(15) . . . . ?
C15 C22 C26 C25 -179.7(10) . . . . ?
C15 C22 N10 C23 180.0(9) . . . . ?
C15 C22 N10 Pd1 11.7(14) . . . . ?
C15 N8 N9 C14 -3.7(15) . . . . ?
C15 N8 N9 C16 170.0(9) . . . . ?
C17 C16 N9 C14 100.4(12) . . . . ?
C17 C16 N9 N8 -73.7(12) . . . . ?
C18 C16 N9 C14 -136.2(11) . . . . ?
C18 C16 N9 N8 49.7(13) . . . . ?
C19 N6 N7 C15 -173.5(10) . . . . ?
C20 C19 N6 C14 -92.3(14) . . . . ?
C20 C19 N6 N7 77.5(14) . . . . ?
C21 C19 N6 C14 141.9(12) . . . . ?
C21 C19 N6 N7 -48.3(14) . . . . ?
C22 C15 N7 N6 -177.6(9) . . . . ?
C22 C15 N8 N9 -178.7(9) . . . . ?
C23 C24 C25 C26 2.6(17) . . . . ?
C24 C23 N10 C22 0.7(15) . . . . ?
C24 C23 N10 Pd1 170.6(8) . . . . ?
C24 C25 C26 C22 -1.2(18) . . . . ?
C26 C22 N10 C23 0.8(15) . . . . ?
C26 C22 N10 Pd1 -167.4(8) . . . . ?
N1 C1 N4 C3 156.0(9) . . . . ?
N1 C1 N4 N3 -2.5(13) . . . . ?
N2 C2 C9 C13 4.0(15) . . . . ?
N2 C2 C9 N5 -178.9(8) . . . . ?
N2 C2 N3 N4 -5.2(14) . . . . ?
N2 C2 N3 Pd1 164.8(8) . . . . ?
N3 C2 C9 C13 -172.3(10) . . . . ?
N3 C2 C9 N5 4.7(13) . . . . ?
N3 C2 N2 N1 -3.2(14) . . . . ?
N4 C1 N1 C6 -176.5(8) . . . . ?
N4 C1 N1 N2 -6.7(14) . . . . ?
N5 C9 C13 C12 -0.4(16) . . . . ?
N5 C10 C11 C12 -1.4(18) . . . . ?
N6 C14 N9 C16 -171.4(10) . . . . ?
N6 C14 N9 N8 2.0(16) . . . . ?
N7 C15 C22 C26 21.3(14) . . . . ?
N7 C15 C22 N10 -157.9(9) . . . . ?
N7 C15 N8 N9 1.4(16) . . . . ?
N8 C15 C22 C26 -158.6(10) . . . . ?
N8 C15 C22 N10 22.2(14) . . . . ?
N8 C15 N7 N6 2.3(16) . . . . ?
N9 C14 N6 C19 171.0(10) . . . . ?
N9 C14 N6 N7 2.2(16) . . . . ?
N10 C22 C26 C25 -0.6(17) . . . . ?
N10 C23 C24 C25 -2.4(16) . . . . ?
O1 C1 N1 C6 0.3(15) . . . . ?
O1 C1 N1 N2 170.2(9) . . . . ?
O1 C1 N4 C3 -21.0(14) . . . . ?
O1 C1 N4 N3 -179.5(9) . . . . ?
O2 C14 N6 C19 -6.8(18) . . . . ?
O2 C14 N6 N7 -175.6(11) . . . . ?
O2 C14 N9 C16 6.4(17) . . . . ?
O2 C14 N9 N8 179.8(10) . . . . ?
Pd1 N3 N4 C1 -160.0(7) . . . . ?
Pd1 N3 N4 C3 41.2(12) . . . . ?
C27 S1 O3 Pd1 113.9(4) . . . . ?
C28 S1 O3 Pd1 -143.8(4) . . . . ?
B2 F10 F14 F13 16(4) . . . . ?
B2 F10 F14 B3 -13.0(10) . . . . ?
B2 F11 B3 F13 103(4) . . . . ?
B2 F11 B3 F16 -59(2) . . . . ?
B2 F11 B3 F9 -180(2) . . . . ?
B2 F11 B3 F12 27(7) . . . . ?
B2 F11 B3 F14 65(2) . . . . ?
B2 F11 B3 F15 -69(2) . . . . ?
B2 F11 F12 B3 -12(3) . . . . ?
B2 F13 B3 F11 -107(4) . . . . ?
B2 F13 B3 F16 55.1(17) . . . . ?
B2 F13 B3 F9 172.5(19) . . . . ?
B2 F13 B3 F12 -77(2) . . . . ?
B2 F13 B3 F14 -38(3) . . . . ?
B2 F13 B3 F15 64.2(19) . . . . ?
B2 F13 F9 B3 -3.5(9) . . . . ?
B2 F13 F14 F10 -13(3) . . . . ?
B2 F13 F14 B3 18.7(17) . . . . ?
B2 F16 B3 F11 92(2) . . . . ?
B2 F16 B3 F13 -78(2) . . . . ?
B2 F16 B3 F9 -166(2) . . . . ?
B2 F16 B3 F12 69.7(16) . . . . ?
B2 F16 B3 F14 -45.6(16) . . . . ?
B2 F16 B3 F15 172(9) . . . . ?
B2 B3 F9 F13 35(8) . . . . ?
B2 B3 F12 F11 154(7) . . . . ?
B2 B3 F14 F10 23.6(16) . . . . ?
B2 B3 F14 F13 -136(4) . . . . ?
F10 B2 F11 B3 -152(3) . . . . ?
F10 B2 F11 F12 3(4) . . . . ?
F10 B2 F13 B3 147(2) . . . . ?
F10 B2 F13 F9 153.0(12) . . . . ?
F10 B2 F13 F14 11(3) . . . . ?
F10 B2 F16 B3 -172(2) . . . . ?
F10 B2 B3 F11 59(4) . . . . ?
F10 B2 B3 F13 -88(3) . . . . ?
F10 B2 B3 F16 165(4) . . . . ?
F10 B2 B3 F9 -123(7) . . . . ?
F10 B2 B3 F12 49(4) . . . . ?
F10 B2 B3 F14 -67(3) . . . . ?
F10 B2 B3 F15 164(4) . . . . ?
F10 B2 F12 F11 -177(4) . . . . ?
F10 B2 F12 B3 -157.1(18) . . . . ?
F10 B2 F14 F13 -169(3) . . . . ?
F10 B2 F14 B3 151.2(19) . . . . ?
F10 B2 F15 B3 -170(3) . . . . ?
F11 B2 F10 F14 114.1(15) . . . . ?
F11 B2 F13 B3 27(2) . . . . ?
F11 B2 F13 F9 33.0(12) . . . . ?
F11 B2 F13 F14 -109(3) . . . . ?
F11 B2 F16 B3 -52(2) . . . . ?
F11 B2 B3 F13 -146(3) . . . . ?
F11 B2 B3 F16 106.7(16) . . . . ?
F11 B2 B3 F9 179(100) . . . . ?
F11 B2 B3 F12 -9(2) . . . . ?
F11 B2 B3 F14 -125.1(19) . . . . ?
F11 B2 B3 F15 105(3) . . . . ?
F11 B2 F12 B3 20(5) . . . . ?
F11 B2 F14 F10 -106.1(5) . . . . ?
F11 B2 F14 F13 84(2) . . . . ?
F11 B2 F14 B3 45.1(19) . . . . ?
F11 B2 F15 B3 -49.3(18) . . . . ?
F11 B3 F9 F13 -146(2) . . . . ?
F11 B3 F12 B2 -154(7) . . . . ?
F11 B3 F14 B2 -85(2) . . . . ?
F11 B3 F14 F10 -61.7(18) . . . . ?
F11 B3 F14 F13 139(3) . . . . ?
F11 B3 F15 B2 96(2) . . . . ?
F13 B2 F10 F14 -5.9(15) . . . . ?
F13 B2 F11 B3 -32(3) . . . . ?
F13 B2 F11 F12 123(4) . . . . ?
F13 B2 F16 B3 68(2) . . . . ?
F13 B2 B3 F11 146(3) . . . . ?
F13 B2 B3 F16 -106.8(9) . . . . ?
F13 B2 B3 F9 -35(8) . . . . ?
F13 B2 B3 F12 137.2(13) . . . . ?
F13 B2 B3 F14 21.4(18) . . . . ?
F13 B2 B3 F15 -108.2(17) . . . . ?
F13 B2 F12 F11 -66(5) . . . . ?
F13 B2 F12 B3 -45.7(17) . . . . ?
F13 B2 F14 F10 169(3) . . . . ?
F13 B2 F14 B3 -39(4) . . . . ?
F13 B2 F15 B3 63.9(18) . . . . ?
F13 B3 F12 B2 78(2) . . . . ?
F13 B3 F12 F11 -128(5) . . . . ?
F13 B3 F14 B2 136(4) . . . . ?
F13 B3 F14 F10 159(3) . . . . ?
F13 B3 F15 B2 -79(2) . . . . ?
F16 B2 F10 F14 -125.9(15) . . . . ?
F16 B2 F11 B3 88(3) . . . . ?
F16 B2 F11 F12 -117(4) . . . . ?
F16 B2 F13 B3 -93(2) . . . . ?
F16 B2 F13 F9 -87.0(12) . . . . ?
F16 B2 F13 F14 131(3) . . . . ?
F16 B2 B3 F11 -106.7(16) . . . . ?
F16 B2 B3 F13 106.8(9) . . . . ?
F16 B2 B3 F9 72(9) . . . . ?
F16 B2 B3 F12 -116.0(13) . . . . ?
F16 B2 B3 F14 128.2(14) . . . . ?
F16 B2 B3 F15 -1.4(16) . . . . ?
F16 B2 F12 F11 72(4) . . . . ?
F16 B2 F12 B3 91.8(19) . . . . ?
F16 B2 F14 F10 105.7(7) . . . . ?
F16 B2 F14 F13 -64(3) . . . . ?
F16 B2 F14 B3 -103(2) . . . . ?
F16 B2 F15 B3 174(6) . . . . ?
F16 B3 F9 F13 99.8(15) . . . . ?
F16 B3 F12 B2 -52.2(18) . . . . ?
F16 B3 F12 F11 102(5) . . . . ?
F16 B3 F14 B2 42.3(17) . . . . ?
F16 B3 F14 F10 66.0(11) . . . . ?
F16 B3 F14 F13 -94(2) . . . . ?
F16 B3 F15 B2 -7(8) . . . . ?
B3 B2 F10 F14 70(4) . . . . ?
B3 B2 F11 F12 155(7) . . . . ?
B3 B2 F13 F9 6.0(15) . . . . ?
B3 B2 F13 F14 -136(4) . . . . ?
B3 B2 F12 F11 -20(5) . . . . ?
B3 B2 F14 F10 -151.2(19) . . . . ?
B3 B2 F14 F13 39(4) . . . . ?
B3 F11 F12 B2 12(3) . . . . ?
B3 F13 F14 B2 -18.7(17) . . . . ?
B3 F13 F14 F10 -32(5) . . . . ?
F9 F13 B3 B2 -172.5(19) . . . . ?
F9 F13 B3 F11 80(3) . . . . ?
F9 F13 B3 F16 -117.4(12) . . . . ?
F9 F13 B3 F12 110.3(12) . . . . ?
F9 F13 B3 F14 149(3) . . . . ?
F9 F13 B3 F15 -108.2(3) . . . . ?
F9 F13 F14 B2 -49(3) . . . . ?
F9 F13 F14 F10 -62(6) . . . . ?
F9 F13 F14 B3 -30.0(19) . . . . ?
F9 B3 F12 B2 178.1(19) . . . . ?
F9 B3 F12 F11 -28(6) . . . . ?
F9 B3 F14 B2 168(2) . . . . ?
F9 B3 F14 F10 -167.9(11) . . . . ?
F9 B3 F14 F13 33(3) . . . . ?
F9 B3 F15 B2 -167(2) . . . . ?
F12 B2 F10 F14 115.2(16) . . . . ?
F12 B2 F11 B3 -155(7) . . . . ?
F12 B2 F13 B3 47.7(17) . . . . ?
F12 B2 F13 F9 53.7(13) . . . . ?
F12 B2 F13 F14 -88(3) . . . . ?
F12 B2 F16 B3 -74(2) . . . . ?
F12 B2 B3 F11 9(2) . . . . ?
F12 B2 B3 F13 -137.2(13) . . . . ?
F12 B2 B3 F16 116.0(13) . . . . ?
F12 B2 B3 F9 -172(8) . . . . ?
F12 B2 B3 F14 -115.8(11) . . . . ?
F12 B2 B3 F15 114.6(10) . . . . ?
F12 B2 F14 F10 -82.6(14) . . . . ?
F12 B2 F14 F13 108(2) . . . . ?
F12 B2 F14 B3 69(2) . . . . ?
F12 B2 F15 B3 -67.5(19) . . . . ?
F12 F11 B3 B2 -27(7) . . . . ?
F12 F11 B3 F13 76(6) . . . . ?
F12 F11 B3 F16 -86(5) . . . . ?
F12 F11 B3 F9 154(5) . . . . ?
F12 F11 B3 F14 38(6) . . . . ?
F12 F11 B3 F15 -96(5) . . . . ?
F12 B3 F9 F13 -136.4(14) . . . . ?
F12 B3 F14 B2 -72(2) . . . . ?
F12 B3 F14 F10 -48.0(11) . . . . ?
F12 B3 F14 F13 153(3) . . . . ?
F12 B3 F15 B2 73(2) . . . . ?
F14 B2 F11 B3 -66(3) . . . . ?
F14 B2 F11 F12 89(4) . . . . ?
F14 B2 F13 B3 136(4) . . . . ?
F14 B2 F13 F9 142(3) . . . . ?
F14 B2 F16 B3 98(2) . . . . ?
F14 B2 B3 F11 125.1(19) . . . . ?
F14 B2 B3 F13 -21.4(18) . . . . ?
F14 B2 B3 F16 -128.2(14) . . . . ?
F14 B2 B3 F9 -56(9) . . . . ?
F14 B2 B3 F12 115.8(11) . . . . ?
F14 B2 B3 F15 -129.6(17) . . . . ?
F14 B2 F12 F11 -101(4) . . . . ?
F14 B2 F12 B3 -80.8(19) . . . . ?
F14 B2 F15 B3 87(2) . . . . ?
F14 F13 B3 B2 38(3) . . . . ?
F14 F13 B3 F11 -69(4) . . . . ?
F14 F13 B3 F16 93(2) . . . . ?
F14 F13 B3 F9 -149(3) . . . . ?
F14 F13 B3 F12 -39(4) . . . . ?
F14 F13 B3 F15 103(2) . . . . ?
F14 F13 F9 B3 39(3) . . . . ?
F14 B3 F9 F13 -16.5(14) . . . . ?
F14 B3 F12 B2 58.1(19) . . . . ?
F14 B3 F12 F11 -148(6) . . . . ?
F14 B3 F15 B2 -47(2) . . . . ?
F15 B2 F10 F14 -130(2) . . . . ?
F15 B2 F11 B3 77(3) . . . . ?
F15 B2 F11 F12 -127(4) . . . . ?
F15 B2 F13 B3 -79(2) . . . . ?
F15 B2 F13 F9 -73.0(13) . . . . ?
F15 B2 F13 F14 145(3) . . . . ?
F15 B2 F16 B3 -6(7) . . . . ?
F15 B2 B3 F11 -105(3) . . . . ?
F15 B2 B3 F13 108.2(17) . . . . ?
F15 B2 B3 F16 1.4(16) . . . . ?
F15 B2 B3 F9 73(8) . . . . ?
F15 B2 B3 F12 -114.6(10) . . . . ?
F15 B2 B3 F14 129.6(17) . . . . ?
F15 B2 F12 F11 58(5) . . . . ?
F15 B2 F12 B3 77.8(18) . . . . ?
F15 B2 F14 F10 123(2) . . . . ?
F15 B2 F14 F13 -46(4) . . . . ?
F15 B2 F14 B3 -85(2) . . . . ?
F15 B3 F9 F13 103.5(14) . . . . ?
F15 B3 F12 B2 -61.9(19) . . . . ?
F15 B3 F12 F11 92(6) . . . . ?
F15 B3 F14 B2 48(2) . . . . ?
F15 B3 F14 F10 72.1(11) . . . . ?
F15 B3 F14 F13 -87(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
