# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CG-1
_database_code_depnum_ccdc_archive 'CCDC 1413440'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H104 N60 Pd6, 6(N O3),  6(Cl O4), 4H2O'
_chemical_formula_sum            'C144 H112 Cl6 N66 O46 Pd6'
_chemical_formula_weight         4354.03

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'

_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'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'x, y, -z'
'-y, -x, z'
'y, x, z'

_cell_length_a                   22.770(3)
_cell_length_b                   22.770(3)
_cell_length_c                   27.582(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14300(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8751
_cell_measurement_theta_min      2.924
_cell_measurement_theta_max      27.614

_exptl_crystal_description       Cube
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_F_000             4352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.486
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   '(SADABS; Bruker)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            242185
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_av_R_equivalents  0.2101
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8751
_reflns_number_gt                5384
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  Platon
_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)+(0.1953P)²+152.0659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8751
_refine_ls_number_parameters     362
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.2353
_refine_ls_R_factor_gt           0.1502
_refine_ls_wR_factor_ref         0.4218
_refine_ls_wR_factor_gt          0.3800
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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_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 0.80742(3) 0.19258(3) 0.22407(4) 0.0372(4) Uani 1 2 d S T P . .
Pd2 Pd 0.73176(5) -0.26824(5) 0.0000 0.0324(4) Uani 1 4 d S T P . .
C1 C 0.6952(5) 0.1375(6) 0.2505(4) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.6929 0.1702 0.2705 0.058 Uiso 1 1 calc R U . . .
C2 C 0.6490(6) 0.0980(6) 0.2500(5) 0.062(4) Uani 1 1 d . . . . .
H2 H 0.6159 0.1040 0.2691 0.074 Uiso 1 1 calc R U . . .
C3 C 0.6535(5) 0.0485(6) 0.2198(4) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.6236 0.0206 0.2186 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7053(5) 0.0421(5) 0.1908(4) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.7479(5) 0.0840(5) 0.1939(4) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.7815 0.0802 0.1750 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7106(5) -0.0082(5) 0.1596(4) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.6982(6) -0.0870(6) 0.1228(4) 0.054(3) Uani 1 1 d . . . . .
C8 C 0.6764(5) -0.1419(5) 0.1038(4) 0.048(3) Uani 1 1 d . . . . .
C9 C 0.7073(5) -0.1736(5) 0.0696(4) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.7435 -0.1599 0.0588 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6351(5) -0.2449(6) 0.0666(4) 0.053(3) Uani 1 1 d . . . . .
H10 H 0.6218 -0.2806 0.0545 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6011(6) -0.2145(7) 0.1004(5) 0.069(4) Uani 1 1 d . U . . .
H11 H 0.5648 -0.2287 0.1104 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6240(6) -0.1612(6) 0.1187(5) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.6026 -0.1396 0.1411 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8427(6) 0.1573(6) 0.3228(5) 0.052(4) Uani 1 2 d S T P . .
H13 H 0.8149 0.1851 0.3321 0.063 Uiso 1 2 calc R U P . .
C14 C 0.8726(5) 0.1274(5) 0.3583(6) 0.052(4) Uani 1 2 d S T P . .
H14 H 0.8654 0.1346 0.3909 0.062 Uiso 1 2 calc R U P . .
C15 C 0.9139(5) 0.0861(5) 0.3442(5) 0.043(4) Uani 1 2 d S T P . .
H15 H 0.9347 0.0653 0.3676 0.051 Uiso 1 2 calc R U P . .
C16 C 0.9242(5) 0.0758(5) 0.2971(5) 0.037(3) Uani 1 2 d S TU P . .
C17 C 0.8929(4) 0.1071(4) 0.2613(5) 0.032(3) Uani 1 2 d S T P . .
H17 H 0.9002 0.0998 0.2287 0.038 Uiso 1 2 calc R U P . .
C18 C 0.9680(4) 0.0320(4) 0.2810(6) 0.037(3) Uani 1 2 d S T P . .
C19 C 0.7211(7) 0.2789(7) 0.1827(8) 0.0701(17) Uani 1 2 d S TU P . .
H19 H 0.7130 0.2870 0.2151 0.084 Uiso 1 2 calc R U P . .
C20 C 0.6925(6) 0.3075(6) 0.1498(9) 0.118(12) Uani 1 2 d S T P . .
H20 H 0.6647 0.3353 0.1590 0.142 Uiso 1 2 calc R U P . .
C21 C 0.7025(6) 0.2975(6) 0.1019(8) 0.071(5) Uani 1 2 d S TU P . .
H21 H 0.6819 0.3181 0.0783 0.085 Uiso 1 2 calc R U P . .
C22 C 0.7450(5) 0.2550(5) 0.0891(6) 0.060(5) Uani 1 2 d S T P . .
C23 C 0.7756(6) 0.2244(6) 0.1257(5) 0.050(4) Uani 1 2 d S T P . .
H23 H 0.8036 0.1964 0.1176 0.060 Uiso 1 2 calc R U P . .
C24 C 0.7575(5) 0.2425(5) 0.0393(6) 0.051(4) Uani 1 2 d S T P . .
N1 N 0.7428(4) 0.1301(4) 0.2233(3) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.7536(4) -0.0101(4) 0.1290(4) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.7461(4) -0.0633(4) 0.1031(4) 0.058(3) Uani 1 1 d . . . . .
H3A H 0.7675 -0.0771 0.0801 0.069 Uiso 1 1 calc R U . . .
N4 N 0.6741(5) -0.0542(4) 0.1573(3) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.6859(4) -0.2237(4) 0.0517(3) 0.038(2) Uani 1 1 d . . . . .
N6 N 0.8518(4) 0.1482(4) 0.2742(4) 0.033(3) Uani 1 2 d S TU P . .
N7 N 0.9784(3) 0.0216(3) 0.2345(4) 0.030(3) Uani 1 2 d S T P . .
N8 N 1.0000 0.0000 0.3112(6) 0.037(4) Uani 1 4 d S T P . .
N9 N 0.7638(4) 0.2362(4) 0.1724(4) 0.048(4) Uani 1 2 d S T P . .
N10 N 0.7950(5) 0.2050(5) 0.0254(5) 0.088(7) Uani 1 2 d S T P . .
N11 N 0.7307(8) 0.2693(8) 0.0000 0.068(6) Uani 1 4 d S TU P . .
Cl1 Cl 0.9085(2) 0.0915(2) 0.1092(2) 0.092(2) Uani 0.85 2 d DS T P . .
O1 O 0.8751(3) 0.1249(3) 0.1474(4) 0.070(4) Uani 1 2 d DS T P . .
O2 O 0.8677(13) 0.0628(15) 0.0707(10) 0.226 Uiso 0.7 1 d D U P . .
O3 O 0.9420(4) 0.0580(4) 0.1464(8) 0.245 Uiso 1 2 d DS U P . .
Cl2 Cl 0.7930(3) -0.2070(3) 0.1741(3) 0.061(3) Uani 0.5 2 d S T P . .
O4 O 0.7634(8) -0.1611(6) 0.2007(6) 0.052(5) Uani 0.5 1 d . . P . .
O5 O 0.8126(6) -0.1874(6) 0.1367(6) 0.034(4) Uani 0.5 2 d S T P . .
O6 O 0.7523(9) -0.2477(9) 0.1771(10) 0.064(7) Uiso 0.5 2 d S . P . .
Cl3 Cl 0.5000 0.0000 0.2500 0.018 Uiso 0.1 4 d DS U P . .
O7 O 0.469(7) 0.029(7) 0.206(4) 0.166 Uiso 0.1 1 d D U P . .
Cl4 Cl 1.0000 0.0000 0.0000 0.087(9) Uani 0.4 8 d DS T P . .
O14 O 1.0000 0.0000 0.05438(4) 0.055 Uiso 0.2 4 d DS U P . .
O15 O 0.991(3) 0.0653(5) 0.0000 0.152 Uiso 0.3 2 d DS U P . .
N12 N 0.5969(7) -0.4031(7) 0.0000 0.064 Uiso 0.5 4 d DS U P . .
O8 O 0.5777(8) -0.4223(8) 0.0391(7) 0.050 Uiso 0.25 2 d DS U P . .
O9 O 0.6356(6) -0.3644(6) 0.0000 0.080(3) Uani 1 4 d DS TU P . .
N13 N 0.8520(7) -0.1208(6) 0.0000 0.017 Uiso 0.5 2 d DS U P . .
O10 O 0.8275(4) -0.1725(4) 0.0000 0.073(6) Uani 1 4 d DS T P . .
O11 O 0.8869(6) -0.1131(6) 0.0348(8) 0.242 Uiso 1 2 d DS U P . .
N14 N 0.902(3) -0.098(3) 0.2151(17) 0.10(3) Uiso 0.25 2 d DS . P . .
O12 O 0.8983(12) -0.1017(12) 0.2602(18) 0.125(16) Uani 0.5 2 d DS T P . .
O13 O 0.8665(15) -0.0609(15) 0.1983(14) 0.017(9) Uiso 0.125 1 d D . P . .
N15 N 0.4875(14) -0.2763(13) 0.1891(10) 0.025 Uiso 0.25 1 d . U P . .
O16 O 0.4682(14) -0.3146(14) 0.1392(12) 0.053 Uiso 0.25 1 d . U P . .
O17 O 0.4345(12) -0.2403(12) 0.2112(10) 0.036 Uiso 0.25 1 d . U P . .
O18 O 0.5266(12) -0.2744(11) 0.1971(9) 0.030(6) Uiso 0.25 1 d . . P . .
O1W O 0.5872(17) -0.1075(18) 0.0000 0.248(16) Uiso 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
Pd1 N6 1.989(12) . ?
Pd1 N9 2.001(12) . ?
Pd1 N1 2.046(10) 15_665 ?
Pd1 N1 2.046(10) . ?
Pd2 N5 2.037(9) . ?
Pd2 N5 2.037(9) 7_645 ?
Pd2 N5 2.037(9) 14 ?
Pd2 N5 2.037(9) 16_645 ?
C1 N1 1.329(14) . ?
C1 C2 1.385(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.406(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.432(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(16) . ?
C4 C6 1.439(15) . ?
C5 N1 1.331(14) . ?
C5 H5 0.9300 . ?
C6 N2 1.293(14) . ?
C6 N4 1.336(15) . ?
C7 N4 1.328(14) . ?
C7 N3 1.332(16) . ?
C7 C8 1.443(17) . ?
C8 C12 1.336(16) . ?
C8 C9 1.382(16) . ?
C9 N5 1.335(14) . ?
C9 H9 0.9300 . ?
C10 N5 1.318(14) . ?
C10 C11 1.396(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(19) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N6 1.373(18) . ?
C13 C14 1.37(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.39(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.34(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.41(2) . ?
C16 C18 1.479(19) . ?
C17 N6 1.369(18) . ?
C17 H17 0.9300 . ?
C18 N7 1.324(18) . ?
C18 N8 1.325(18) . ?
C19 C20 1.29(3) . ?
C19 N9 1.40(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.36(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.41(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.41(2) . ?
C22 C24 1.43(2) . ?
C23 N9 1.344(18) . ?
C23 H23 0.9300 . ?
C24 N10 1.27(2) . ?
C24 N11 1.39(2) . ?
N2 N3 1.417(12) . ?
N3 H3A 0.8600 . ?
N7 N7 1.39(2) 6_755 ?
N8 C18 1.325(18) 6_755 ?
N10 N10 1.40(3) 14 ?
N11 C24 1.39(2) 14 ?
Cl1 O3 1.489(10) . ?
Cl1 O2 1.553(10) 15_665 ?
Cl1 O2 1.553(10) . ?
Cl1 O1 1.506(8) . ?
Cl2 O5 1.21(2) . ?
Cl2 O6 1.31(3) . ?
Cl2 O4 1.445(15) . ?
Cl2 O4 1.445(15) 16_645 ?
Cl3 O7 1.548(10) 10_666 ?
Cl3 O7 1.548(10) 6_655 ?
Cl3 O7 1.548(10) 11_656 ?
Cl3 O7 1.548(10) . ?
Cl4 O15 1.5000(11) . ?
Cl4 O14 1.5000(10) 9_755 ?
Cl4 O14 1.5000(10) . ?
Cl4 O15 1.5000(11) 15_665 ?
Cl4 O15 1.5000(11) 9_755 ?
Cl4 O15 1.5000(11) 7_645 ?
O15 O15 1.81(12) 15_665 ?
N12 O8 1.243(9) 14 ?
N12 O8 1.243(9) . ?
N12 O9 1.245(10) . ?
N13 N13 0.88(3) 7_645 ?
N13 O11 1.258(9) 14 ?
N13 O11 1.258(9) . ?
N13 O10 1.302(9) . ?
O10 N13 1.302(9) 7_645 ?
O11 N13 1.258(9) 7_645 ?
N14 O12 1.251(10) . ?
N14 O13 1.258(10) 16_645 ?
N14 O13 1.258(10) . ?
N15 O18 0.92(3) . ?
N15 O17 1.58(4) . ?
N15 O16 1.69(4) . ?

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
N6 Pd1 N9 178.6(5) . . ?
N6 Pd1 N1 91.1(3) . 15_665 ?
N9 Pd1 N1 88.9(3) . 15_665 ?
N6 Pd1 N1 91.1(3) . . ?
N9 Pd1 N1 88.9(3) . . ?
N1 Pd1 N1 177.7(5) 15_665 . ?
N5 Pd2 N5 178.8(5) . 7_645 ?
N5 Pd2 N5 88.8(5) . 14 ?
N5 Pd2 N5 91.1(5) 7_645 14 ?
N5 Pd2 N5 91.1(5) . 16_645 ?
N5 Pd2 N5 88.8(5) 7_645 16_645 ?
N5 Pd2 N5 178.8(5) 14 16_645 ?
N1 C1 C2 122.2(10) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 118.1(12) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 118.1(11) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 118.8(10) . . ?
C5 C4 C6 122.3(10) . . ?
C3 C4 C6 118.9(10) . . ?
N1 C5 C4 121.9(10) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 N4 114.4(10) . . ?
N2 C6 C4 118.7(11) . . ?
N4 C6 C4 126.9(10) . . ?
N4 C7 N3 113.7(11) . . ?
N4 C7 C8 127.2(13) . . ?
N3 C7 C8 119.0(10) . . ?
C12 C8 C9 119.4(11) . . ?
C12 C8 C7 118.8(11) . . ?
C9 C8 C7 121.7(11) . . ?
N5 C9 C8 120.9(10) . . ?
N5 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N5 C10 C11 120.9(12) . . ?
N5 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 117.3(12) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C8 C12 C11 120.2(12) . . ?
C8 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N6 C13 C14 123.1(15) . . ?
N6 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 118.2(15) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 120.7(15) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.0(14) . . ?
C15 C16 C18 121.8(14) . . ?
C17 C16 C18 118.2(13) . . ?
N6 C17 C16 120.7(12) . . ?
N6 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N7 C18 N8 114.5(12) . . ?
N7 C18 C16 122.1(13) . . ?
N8 C18 C16 123.5(14) . . ?
C20 C19 N9 124(2) . . ?
C20 C19 H19 118.2 . . ?
N9 C19 H19 118.2 . . ?
C19 C20 C21 121(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.2(19) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C21 C22 C23 119.8(16) . . ?
C21 C22 C24 120.8(15) . . ?
C23 C22 C24 119.4(15) . . ?
N9 C23 C22 119.3(17) . . ?
N9 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N10 C24 N11 110.9(15) . . ?
N10 C24 C22 123.9(15) . . ?
N11 C24 C22 125.2(15) . . ?
C1 N1 C5 121.0(10) . . ?
C1 N1 Pd1 119.5(7) . . ?
C5 N1 Pd1 119.5(8) . . ?
C6 N2 N3 105.4(9) . . ?
C7 N3 N2 103.8(8) . . ?
C7 N3 H3A 128.1 . . ?
N2 N3 H3A 128.1 . . ?
C7 N4 C6 102.6(11) . . ?
C10 N5 C9 121.2(10) . . ?
C10 N5 Pd2 119.1(8) . . ?
C9 N5 Pd2 119.8(7) . . ?
C17 N6 C13 117.4(13) . . ?
C17 N6 Pd1 121.0(9) . . ?
C13 N6 Pd1 121.7(10) . . ?
C18 N7 N7 104.6(8) . 6_755 ?
C18 N8 C18 101.9(17) 6_755 . ?
C23 N9 C19 118.2(16) . . ?
C23 N9 Pd1 119.0(11) . . ?
C19 N9 Pd1 122.9(12) . . ?
C24 N10 N10 107.6(9) . 14 ?
C24 N11 C24 103(2) . 14 ?
O3 Cl1 O2 124.1(15) . 15_665 ?
O3 Cl1 O2 124.1(15) . . ?
O2 Cl1 O2 92(3) 15_665 . ?
O3 Cl1 O1 92.1(7) . . ?
O2 Cl1 O1 112.9(14) 15_665 . ?
O2 Cl1 O1 112.9(14) . . ?
O5 Cl2 O6 125.1(16) . . ?
O5 Cl2 O4 109.9(8) . . ?
O6 Cl2 O4 98.5(9) . . ?
O5 Cl2 O4 109.9(8) . 16_645 ?
O6 Cl2 O4 98.5(9) . 16_645 ?
O4 Cl2 O4 114.6(16) . 16_645 ?
O7 Cl3 O7 128(8) 10_666 6_655 ?
O7 Cl3 O7 77(10) 10_666 11_656 ?
O7 Cl3 O7 128(8) 6_655 11_656 ?
O7 Cl3 O7 128(8) 10_666 . ?
O7 Cl3 O7 77(10) 6_655 . ?
O7 Cl3 O7 128(8) 11_656 . ?
O15 Cl4 O14 90.0 . 9_755 ?
O15 Cl4 O14 90.0 . . ?
O14 Cl4 O14 180.0 9_755 . ?
O15 Cl4 O15 74(6) . 15_665 ?
O14 Cl4 O15 90.0 9_755 15_665 ?
O14 Cl4 O15 90.0 . 15_665 ?
O15 Cl4 O15 180.0 . 9_755 ?
O14 Cl4 O15 90.0 9_755 9_755 ?
O14 Cl4 O15 90.0 . 9_755 ?
O15 Cl4 O15 106(6) 15_665 9_755 ?
O15 Cl4 O15 106(6) . 7_645 ?
O14 Cl4 O15 90.0 9_755 7_645 ?
O14 Cl4 O15 90.0 . 7_645 ?
O15 Cl4 O15 180(6) 15_665 7_645 ?
O15 Cl4 O15 74(6) 9_755 7_645 ?
Cl4 O15 O15 53(3) . 15_665 ?
O8 N12 O8 120(3) 14 . ?
O8 N12 O9 119.8(13) 14 . ?
O8 N12 O9 119.8(13) . . ?
N13 N13 O11 69.6(7) 7_645 14 ?
N13 N13 O11 69.6(7) 7_645 . ?
O11 N13 O11 99(3) 14 . ?
N13 N13 O10 70.3(7) 7_645 . ?
O11 N13 O10 113.3(10) 14 . ?
O11 N13 O10 113.3(10) . . ?
N13 O10 N13 39.4(14) . 7_645 ?
N13 O11 N13 40.8(14) 7_645 . ?
O12 N14 O13 112(3) . 16_645 ?
O12 N14 O13 112(3) . . ?
O13 N14 O13 137(6) 16_645 . ?
O18 N15 O17 128(3) . . ?
O18 N15 O16 118(3) . . ?
O17 N15 O16 113(2) . . ?

_refine_diff_density_max         4.131
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.218

####################################################################### 
# 
# 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_MC-2
_database_code_depnum_ccdc_archive 'CCDC 1419253'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 N14 Pd2, 4(N O3), 2(H2 O) '
_chemical_formula_sum            'C32 H46 N18 O14 Pd2'
_chemical_formula_weight         1119.63

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                   15.6582(11)
_cell_length_b                   17.0899(13)
_cell_length_c                   19.6474(14)
_cell_angle_alpha                67.026(2)
_cell_angle_beta                 71.130(2)
_cell_angle_gamma                89.139(2)
_cell_volume                     4542.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27910
_cell_measurement_theta_min      2.976
_cell_measurement_theta_max      30.626

_exptl_crystal_description       Cube
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   '(SADABS; Bruker)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102375
_diffrn_reflns_av_unetI/netI     0.2160
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.976
_diffrn_reflns_theta_max         30.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             27910
_reflns_number_gt                11688
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  Platon
_refine_special_details          
;                   
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 144 65 ' '
2 0.000 0.500 0.000 87 46 ' '
3 0.000 0.500 0.500 144 66 ' '
4 0.437 1.004 0.231 61 28 ' '
5 0.501 0.000 0.503 75 27 ' '
6 0.564 0.995 0.774 61 29 ' '
_platon_squeeze_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)+(0.1573P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27910
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_ref         0.3065
_refine_ls_wR_factor_gt          0.2656
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.007
_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_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 0.12182(4) 0.17298(4) 1.17327(4) 0.02558(17) Uani 1 1 d . . . . .
Pd2 Pd 0.65741(5) 0.27001(5) 0.89093(4) 0.03367(19) Uani 1 1 d . . . . .
C1 C 0.0655(6) 0.3416(6) 1.1658(5) 0.032(2) Uani 1 1 d . . . . .
H1 H 0.0118 0.3088 1.2044 0.039 Uiso 1 1 calc R U . . .
C2 C 0.0732(6) 0.4287(6) 1.1392(5) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.0234 0.4548 1.1573 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1518(6) 0.4771(6) 1.0873(5) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.1569 0.5363 1.0708 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2252(6) 0.4391(5) 1.0582(5) 0.0291(19) Uani 1 1 d . . . . .
C5 C 0.2118(5) 0.3478(5) 1.0858(4) 0.0209(16) Uani 1 1 d . . . . .
H5 H 0.2592 0.3200 1.0669 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3137(5) 0.4819(5) 1.0032(4) 0.0209(16) Uani 1 1 d . . . . .
C7 C 0.4499(5) 0.5075(5) 0.9321(4) 0.0214(17) Uani 1 1 d . . . . .
C8 C 0.5595(5) 0.4112(5) 0.9036(5) 0.0254(18) Uani 1 1 d . . . . .
H8 H 0.5127 0.3661 0.9350 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5407(5) 0.4957(5) 0.8927(4) 0.0251(18) Uani 1 1 d . U . . .
C10 C 0.6105(6) 0.5635(6) 0.8433(4) 0.030(2) Uani 1 1 d . . . . .
H10 H 0.6010 0.6199 0.8345 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6966(6) 0.5425(6) 0.8068(5) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.7445 0.5857 0.7719 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7085(6) 0.4591(6) 0.8233(5) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.7660 0.4465 0.8008 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1180(6) 0.1363(5) 1.3356(5) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.0553 0.1270 1.3486 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1522(6) 0.1236(5) 1.3932(5) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.1130 0.1081 1.4447 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2443(6) 0.1333(5) 1.3764(5) 0.0281(19) Uani 1 1 d . . . . .
H15 H 0.2682 0.1223 1.4164 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3022(6) 0.1601(5) 1.2977(5) 0.0282(19) Uani 1 1 d . . . . .
C17 C 0.2603(6) 0.1747(5) 1.2408(5) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.2963 0.1939 1.1879 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4034(6) 0.1723(5) 1.2706(6) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.5364(6) 0.2002(5) 1.1969(5) 0.0291(19) Uani 1 1 d . . . . .
C20 C 0.6086(6) 0.2363(4) 1.0582(5) 0.0228(17) Uani 1 1 d . . . . .
H20 H 0.5504 0.2318 1.0562 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6184(6) 0.2229(5) 1.1290(5) 0.0249(18) Uani 1 1 d . . . . .
C22 C 0.7082(5) 0.2300(5) 1.1303(5) 0.0237(17) Uani 1 1 d . . . . .
H22 H 0.7177 0.2202 1.1772 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7797(6) 0.2511(5) 1.0625(5) 0.033(2) Uani 1 1 d . . . . .
H23 H 0.8387 0.2559 1.0628 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7659(5) 0.2656(5) 0.9932(5) 0.0268(18) Uani 1 1 d . . . . .
H24 H 0.8157 0.2823 0.9468 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0367(10) 0.0961(9) 1.1041(8) 0.082(4) Uani 1 1 d . U . . .
H25A H 0.0372 0.0933 1.0556 0.098 Uiso 1 1 calc R U . . .
H25B H -0.0262 0.0867 1.1384 0.098 Uiso 1 1 calc R U . . .
C26 C 0.0863(7) 0.0274(6) 1.1428(6) 0.046(3) Uani 1 1 d . . . . .
H26A H 0.1434 0.0268 1.1044 0.055 Uiso 1 1 calc R U . . .
H26B H 0.0501 -0.0280 1.1650 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6411(12) 0.1969(8) 0.7865(9) 0.112(5) Uani 1 1 d D U . . .
H27A H 0.7018 0.2042 0.7491 0.134 Uiso 1 1 calc R U . . .
H27B H 0.5982 0.1866 0.7638 0.134 Uiso 1 1 calc R U . . .
C28 C 0.6311(13) 0.1173(9) 0.8628(9) 0.113(6) Uani 1 1 d D U . . .
H28A H 0.5675 0.0939 0.8916 0.135 Uiso 1 1 calc R U . . .
H28B H 0.6645 0.0734 0.8507 0.135 Uiso 1 1 calc R U . . .
C29 C 0.1378(15) 0.2236(12) 1.0082(9) 0.188(12) Uani 1 1 d D . . . .
H29A H 0.1609 0.2781 1.0030 0.282 Uiso 1 1 calc R U . . .
H29B H 0.1875 0.1916 0.9971 0.282 Uiso 1 1 calc R U . . .
H29C H 0.1065 0.2322 0.9716 0.282 Uiso 1 1 calc R U . . .
C30 C 0.1699(8) -0.0075(6) 1.2374(7) 0.065(3) Uani 1 1 d D . . . .
H30A H 0.1779 0.0065 1.2779 0.097 Uiso 1 1 calc R U . . .
H30B H 0.1475 -0.0672 1.2588 0.097 Uiso 1 1 calc R U . . .
H30C H 0.2271 0.0045 1.1954 0.097 Uiso 1 1 calc R U . . .
C31 C 0.6270(17) 0.0771(12) 0.9873(10) 0.196(11) Uani 1 1 d D U . . .
H31A H 0.6455 0.0875 1.0254 0.294 Uiso 1 1 calc R U . . .
H31B H 0.5620 0.0737 1.0021 0.294 Uiso 1 1 calc R U . . .
H31C H 0.6460 0.0242 0.9852 0.294 Uiso 1 1 calc R U . . .
C32 C 0.669(2) 0.354(2) 0.712(2) 0.287(18) Uani 1 1 d . U . . .
H32A H 0.6600 0.4077 0.7166 0.431 Uiso 1 1 calc R U . . .
H32B H 0.7325 0.3513 0.6904 0.431 Uiso 1 1 calc R U . . .
H32C H 0.6388 0.3492 0.6778 0.431 Uiso 1 1 calc R U . . .
N1 N 0.1343(4) 0.3025(4) 1.1370(4) 0.0259(15) Uani 1 1 d . . . . .
N2 N 0.3863(5) 0.4413(4) 0.9844(4) 0.0267(15) Uani 1 1 d . . . . .
N3 N 0.3315(4) 0.5639(4) 0.9699(3) 0.0209(14) Uani 1 1 d D . . . .
H3A H 0.2944 0.6001 0.9764 0.025 Uiso 1 1 calc R U . . .
N4 N 0.4239(4) 0.5831(4) 0.9204(3) 0.0198(14) Uani 1 1 d D . . . .
N5 N 0.6416(5) 0.3942(5) 0.8704(4) 0.0322(17) Uani 1 1 d . . . . .
N6 N 0.1706(4) 0.1615(4) 1.2614(4) 0.0248(15) Uani 1 1 d . . . . .
N7 N 0.4529(4) 0.2049(4) 1.1925(4) 0.0266(15) Uani 1 1 d . . . . .
N8 N 0.4456(5) 0.1490(4) 1.3192(4) 0.0265(15) Uani 1 1 d . . . . .
N9 N 0.5397(4) 0.1676(4) 1.2695(4) 0.0224(14) Uani 1 1 d . . . . .
H9 H 0.5870 0.1595 1.2833 0.027 Uiso 1 1 calc R U . . .
N10 N 0.6818(5) 0.2560(4) 0.9911(4) 0.0289(16) Uani 1 1 d . . . . .
N11 N 0.0757(8) 0.1767(6) 1.0874(6) 0.065(3) Uani 1 1 d D . . . .
H111 H 0.0245 0.2103 1.0921 0.078 Uiso 1 1 calc R U . . .
N12 N 0.1040(6) 0.0442(5) 1.2067(5) 0.051(2) Uani 1 1 d D . . . .
H112 H 0.0462 0.0241 1.2510 0.061 Uiso 1 1 calc R U . . .
N13 N 0.6260(7) 0.2768(6) 0.7973(5) 0.055(2) Uani 1 1 d D . . . .
H113 H 0.5601 0.2780 0.8125 0.066 Uiso 1 1 calc R U . . .
N14 N 0.6690(8) 0.1475(6) 0.9097(6) 0.064(3) Uani 1 1 d D U . . .
H114 H 0.7343 0.1427 0.8931 0.077 Uiso 1 1 calc R U . . .
Pd3 Pd 0.25065(5) 0.16538(4) 0.71750(4) 0.03171(19) Uani 1 1 d . . . . .
Pd4 Pd 0.79184(4) 0.26982(4) 0.44709(4) 0.02284(16) Uani 1 1 d . . . . .
C33 C 0.1969(6) 0.3226(7) 0.7486(5) 0.040(2) Uani 1 1 d . . . . .
H33 H 0.1390 0.2920 0.7763 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2112(7) 0.4023(6) 0.7442(6) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.1633 0.4261 0.7685 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2942(6) 0.4474(6) 0.7050(5) 0.040(2) Uani 1 1 d . . . . .
H35 H 0.3044 0.5017 0.7033 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3646(5) 0.4131(5) 0.6671(5) 0.0233(17) Uani 1 1 d . . . . .
C37 C 0.3462(6) 0.3318(5) 0.6725(4) 0.0241(18) Uani 1 1 d . . . . .
H37 H 0.3922 0.3079 0.6465 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4570(6) 0.4558(5) 0.6197(5) 0.0263(18) Uani 1 1 d . . . . .
C39 C 0.5935(5) 0.4825(5) 0.5511(5) 0.0250(18) Uani 1 1 d . . . . .
C40 C 0.6988(5) 0.3999(5) 0.4939(4) 0.0218(17) Uani 1 1 d . . . . .
H40 H 0.6495 0.3572 0.5171 0.026 Uiso 1 1 calc R U . . .
C41 C 0.6864(5) 0.4763(5) 0.5025(5) 0.0257(18) Uani 1 1 d . . . . .
C42 C 0.7587(6) 0.5407(6) 0.4690(5) 0.032(2) Uani 1 1 d . . . . .
H42 H 0.7513 0.5916 0.4757 0.038 Uiso 1 1 calc R U . . .
C43 C 0.8408(7) 0.5279(6) 0.4259(6) 0.045(3) Uani 1 1 d . . . . .
H43 H 0.8899 0.5709 0.4018 0.054 Uiso 1 1 calc R U . . .
C44 C 0.8515(6) 0.4493(6) 0.4178(5) 0.036(2) Uani 1 1 d . . . . .
H44 H 0.9077 0.4407 0.3882 0.043 Uiso 1 1 calc R U . . .
C45 C 0.1490(6) 0.2280(5) 0.6062(6) 0.034(2) Uani 1 1 d . . . . .
H45 H 0.0986 0.2148 0.6517 0.041 Uiso 1 1 calc R U . . .
C46 C 0.1384(6) 0.2587(6) 0.5358(5) 0.033(2) Uani 1 1 d . . . . .
H46 H 0.0802 0.2660 0.5339 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2104(6) 0.2800(5) 0.4658(5) 0.0292(19) Uani 1 1 d . . . . .
H47 H 0.2016 0.3006 0.4176 0.035 Uiso 1 1 calc R U . . .
C48 C 0.2966(5) 0.2693(5) 0.4711(5) 0.0216(17) Uani 1 1 d . . . . .
C49 C 0.3040(5) 0.2363(4) 0.5452(5) 0.0224(17) Uani 1 1 d . . . . .
H49 H 0.3616 0.2281 0.5486 0.027 Uiso 1 1 calc R U . . .
C50 C 0.3793(6) 0.2906(5) 0.4052(5) 0.0248(18) Uani 1 1 d . . . . .
C51 C 0.5184(5) 0.3153(4) 0.3357(5) 0.0208(17) Uani 1 1 d . . . . .
C52 C 0.6523(5) 0.2997(5) 0.3730(5) 0.0218(17) Uani 1 1 d . U . . .
H52 H 0.6133 0.2752 0.4252 0.026 Uiso 1 1 calc R U . . .
C53 C 0.6156(5) 0.3258(5) 0.3121(5) 0.0215(17) Uani 1 1 d . . . . .
C54 C 0.6733(6) 0.3612(5) 0.2373(5) 0.032(2) Uani 1 1 d . . . . .
H54 H 0.6504 0.3790 0.1961 0.039 Uiso 1 1 calc R U . . .
C55 C 0.7676(6) 0.3716(5) 0.2206(5) 0.0288(19) Uani 1 1 d . . . . .
H55 H 0.8079 0.3961 0.1690 0.035 Uiso 1 1 calc R U . . .
C56 C 0.7977(6) 0.3450(5) 0.2822(5) 0.0281(19) Uani 1 1 d . . . . .
H56 H 0.8601 0.3513 0.2722 0.034 Uiso 1 1 calc R U . . .
C57 C 0.2740(13) 0.0197(7) 0.8385(8) 0.102(6) Uani 1 1 d . . . . .
H57A H 0.3387 0.0163 0.8191 0.122 Uiso 1 1 calc R U . . .
H57B H 0.2514 -0.0151 0.8947 0.122 Uiso 1 1 calc R U . . .
C58 C 0.2311(11) -0.0153(8) 0.8027(8) 0.086(5) Uani 1 1 d . . . . .
H58A H 0.1662 -0.0275 0.8317 0.103 Uiso 1 1 calc R U . . .
H58B H 0.2538 -0.0688 0.8042 0.103 Uiso 1 1 calc R U . . .
C59 C 0.8619(7) 0.1094(7) 0.4898(6) 0.052(3) Uani 1 1 d . . . . .
H59A H 0.8494 0.0477 0.5090 0.063 Uiso 1 1 calc R U . . .
H59B H 0.9239 0.1268 0.4530 0.063 Uiso 1 1 calc R U . . .
C60 C 0.8543(10) 0.1307(8) 0.5530(8) 0.076(4) Uani 1 1 d . . . . .
H60A H 0.9059 0.1143 0.5702 0.091 Uiso 1 1 calc R U . . .
H60B H 0.7993 0.0993 0.5966 0.091 Uiso 1 1 calc R U . . .
C61 C 0.3129(14) 0.1498(13) 0.8559(12) 0.158(8) Uani 1 1 d D U . . .
H61A H 0.2982 0.2073 0.8434 0.237 Uiso 1 1 calc R U . . .
H61B H 0.2961 0.1197 0.9120 0.237 Uiso 1 1 calc R U . . .
H61C H 0.3771 0.1511 0.8315 0.237 Uiso 1 1 calc R U . . .
C62 C 0.3313(8) 0.0328(7) 0.6614(8) 0.065(4) Uani 1 1 d . . . . .
H62A H 0.3390 0.0728 0.6087 0.098 Uiso 1 1 calc R U . . .
H62B H 0.3835 0.0417 0.6742 0.098 Uiso 1 1 calc R U . . .
H62C H 0.3249 -0.0246 0.6650 0.098 Uiso 1 1 calc R U . . .
C63 C 0.8299(11) 0.2529(10) 0.5935(8) 0.093(5) Uani 1 1 d . . . . .
H63A H 0.8294 0.3138 0.5730 0.140 Uiso 1 1 calc R U . . .
H63B H 0.7711 0.2251 0.6314 0.140 Uiso 1 1 calc R U . . .
H63C H 0.8749 0.2381 0.6183 0.140 Uiso 1 1 calc R U . . .
C64 C 0.7078(7) 0.0981(6) 0.4808(6) 0.047(3) Uani 1 1 d . . . . .
H64A H 0.6695 0.1271 0.4518 0.071 Uiso 1 1 calc R U . . .
H64B H 0.7158 0.0437 0.4777 0.071 Uiso 1 1 calc R U . . .
H64C H 0.6799 0.0894 0.5349 0.071 Uiso 1 1 calc R U . . .
N15 N 0.2640(5) 0.2865(5) 0.7142(4) 0.0304(17) Uani 1 1 d . . . . .
N16 N 0.5256(4) 0.4197(4) 0.5876(4) 0.0215(14) Uani 1 1 d . . . . .
N17 N 0.4800(5) 0.5366(4) 0.6033(4) 0.0307(16) Uani 1 1 d . U . . .
H117 H 0.4458 0.5703 0.6193 0.037 Uiso 1 1 calc R U . . .
N18 N 0.5712(5) 0.5565(4) 0.5547(5) 0.0351(19) Uani 1 1 d . . . . .
N19 N 0.7793(4) 0.3857(4) 0.4534(4) 0.0263(16) Uani 1 1 d . . . . .
N20 N 0.2340(5) 0.2159(4) 0.6112(4) 0.0241(15) Uani 1 1 d . . . . .
N21 N 0.4621(4) 0.2808(4) 0.4113(4) 0.0239(15) Uani 1 1 d . . . . .
N22 N 0.3806(4) 0.3294(4) 0.3313(4) 0.0228(14) Uani 1 1 d . . . . .
H222 H 0.3349 0.3419 0.3155 0.027 Uiso 1 1 calc R U . . .
N23 N 0.4742(4) 0.3454(4) 0.2843(3) 0.0202(14) Uani 1 1 d . . . . .
N24 N 0.7407(4) 0.3095(4) 0.3577(4) 0.0225(15) Uani 1 1 d . . . . .
N25 N 0.2617(8) 0.1048(6) 0.8260(5) 0.071(3) Uani 1 1 d D . . . .
H225 H 0.1988 0.0987 0.8609 0.086 Uiso 1 1 calc R U . . .
N26 N 0.2480(6) 0.0459(5) 0.7177(5) 0.047(2) Uani 1 1 d . . . . .
H226 H 0.1956 0.0360 0.7039 0.056 Uiso 1 1 calc R U . . .
N27 N 0.7977(5) 0.1510(4) 0.4469(4) 0.0325(17) Uani 1 1 d . U . . .
H227 H 0.8253 0.1579 0.3922 0.039 Uiso 1 1 calc R U . . .
N28 N 0.8511(6) 0.2251(6) 0.5299(5) 0.049(2) Uani 1 1 d . . . . .
H228 H 0.9151 0.2492 0.4998 0.059 Uiso 1 1 calc R U . . .
N31 N 0.8619(5) 0.1751(5) 0.2542(5) 0.043(2) Uani 1 1 d . . . . .
O1 O 0.7779(4) 0.1541(4) 0.2928(4) 0.0433(17) Uani 1 1 d . . . . .
O2 O 0.9168(4) 0.1742(4) 0.2896(3) 0.0348(14) Uani 1 1 d . . . . .
O3 O 0.8894(5) 0.1980(6) 0.1815(4) 0.072(3) Uani 1 1 d . . . . .
N32 N 0.5329(5) 0.1973(5) 0.6209(5) 0.0354(18) Uani 1 1 d . . . . .
O4 O 0.5107(5) 0.2399(5) 0.5623(4) 0.0533(19) Uani 1 1 d . . . . .
O5 O 0.4748(5) 0.1638(5) 0.6859(4) 0.063(2) Uani 1 1 d . . . . .
O6 O 0.6149(5) 0.1943(5) 0.6116(5) 0.059(2) Uani 1 1 d . . . . .
N33 N 0.9478(7) 0.6703(9) 0.6517(7) 0.083(4) Uani 1 1 d . . . . .
O7 O 0.9669(7) 0.7063(13) 0.5773(7) 0.207(9) Uani 1 1 d . . . . .
O8 O 0.8760(5) 0.6740(5) 0.6868(5) 0.068(2) Uani 1 1 d . . . . .
O9 O 1.0174(5) 0.6542(7) 0.6690(5) 0.090(3) Uani 1 1 d . . . . .
N34 N 0.3228(9) 0.4041(9) 0.8617(8) 0.132 Uiso 1 1 d D U . . .
O10 O 0.3057(8) 0.3277(8) 0.8753(8) 0.143 Uiso 1 1 d D U . . .
O11 O 0.4071(7) 0.4427(7) 0.8097(7) 0.126 Uiso 1 1 d D U . . .
O12 O 0.2680(8) 0.4481(7) 0.8841(7) 0.127 Uiso 1 1 d D U . . .
N35 N 0.0960(5) 0.0371(4) 0.6187(4) 0.0224(14) Uani 1 1 d . . . . .
O13 O 0.1760(4) 0.0535(4) 0.5724(3) 0.0314(14) Uani 1 1 d . . . . .
O14 O 0.0325(4) 0.0286(4) 0.5982(3) 0.0344(14) Uani 1 1 d . . . . .
O15 O 0.0830(4) 0.0267(4) 0.6890(4) 0.0401(16) Uani 1 1 d . . . . .
N36 N 0.9244(8) 0.2607(7) 0.7421(8) 0.134 Uiso 1 1 d D U . . .
O16 O 0.9238(7) 0.1838(6) 0.7525(6) 0.115 Uiso 1 1 d D U . . .
O17 O 0.9938(7) 0.3118(7) 0.6953(7) 0.122 Uiso 1 1 d D U . . .
O18 O 0.8489(7) 0.2827(6) 0.7665(6) 0.112 Uiso 1 1 d D U . . .
N37 N 0.9640(7) 0.3904(9) 0.8186(7) 0.139 Uiso 1 1 d D U . . .
O19 O 0.8771(7) 0.3860(7) 0.8236(6) 0.125 Uiso 1 1 d D U . . .
O20 O 1.0063(8) 0.4488(8) 0.7548(7) 0.133 Uiso 1 1 d D U . . .
O21 O 0.9763(8) 0.3533(9) 0.8824(7) 0.159(6) Uani 1 1 d D . . . .
N38 N 0.3827(13) 0.1631(9) 0.0268(9) 0.146 Uiso 1 1 d D U . . .
O22 O 0.4571(8) 0.1945(8) -0.0074(7) 0.130 Uiso 1 1 d D U . . .
O23 O 0.3656(8) 0.0923(8) 0.0262(7) 0.134 Uiso 1 1 d D U . . .
O24 O 0.3216(7) 0.1887(7) 0.0580(7) 0.119 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N11 2.018(9) . ?
Pd1 N12 2.031(8) . ?
Pd1 N1 2.034(7) . ?
Pd1 N6 2.050(7) . ?
Pd2 N14 1.996(9) . ?
Pd2 N13 2.014(8) . ?
Pd2 N5 2.027(7) . ?
Pd2 N10 2.047(7) . ?
C1 N1 1.344(10) . ?
C1 C2 1.364(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.342(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.432(11) . ?
C4 C6 1.438(11) . ?
C5 N1 1.309(10) . ?
C5 H5 0.9300 . ?
C6 N3 1.283(9) . ?
C6 N2 1.347(10) . ?
C7 N4 1.304(9) . ?
C7 N2 1.338(10) . ?
C7 C9 1.436(11) . ?
C8 N5 1.326(10) . ?
C8 C9 1.417(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(11) . ?
C10 C11 1.422(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(13) . ?
C11 H11 0.9300 . ?
C12 N5 1.338(11) . ?
C12 H12 0.9300 . ?
C13 N6 1.316(10) . ?
C13 C14 1.347(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(12) . ?
C16 C18 1.488(11) . ?
C17 N6 1.326(11) . ?
C17 H17 0.9300 . ?
C18 N8 1.269(10) . ?
C18 N7 1.358(11) . ?
C19 N9 1.332(10) . ?
C19 N7 1.338(10) . ?
C19 C21 1.443(12) . ?
C20 N10 1.361(10) . ?
C20 C21 1.378(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.422(11) . ?
C22 C23 1.353(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(12) . ?
C23 H23 0.9300 . ?
C24 N10 1.346(10) . ?
C24 H24 0.9300 . ?
C25 N11 1.386(15) . ?
C25 C26 1.489(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N12 1.498(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N13 1.465(9) . ?
C27 C28 1.544(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N14 1.484(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N11 1.443(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N12 1.471(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N14 1.465(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N13 1.60(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N3 N4 1.415(6) . ?
N3 H3A 0.8600 . ?
N8 N9 1.438(9) . ?
N9 H9 0.8600 . ?
N11 H111 0.9800 . ?
N12 H112 0.9800 . ?
N13 H113 0.9800 . ?
N14 H114 0.9800 . ?
Pd3 N20 2.028(7) . ?
Pd3 N25 2.038(9) . ?
Pd3 N26 2.041(7) . ?
Pd3 N15 2.058(7) . ?
Pd4 N28 2.019(8) . ?
Pd4 N27 2.033(7) . ?
Pd4 N19 2.034(6) . ?
Pd4 N24 2.036(6) . ?
C33 N15 1.336(11) . ?
C33 C34 1.348(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.340(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(10) . ?
C36 C38 1.456(11) . ?
C37 N15 1.334(10) . ?
C37 H37 0.9300 . ?
C38 N17 1.316(10) . ?
C38 N16 1.334(10) . ?
C39 N16 1.318(10) . ?
C39 N18 1.329(9) . ?
C39 C41 1.488(11) . ?
C40 N19 1.333(9) . ?
C40 C41 1.383(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(11) . ?
C42 C43 1.359(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.416(12) . ?
C43 H43 0.9300 . ?
C44 N19 1.371(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.338(12) . ?
C45 N20 1.373(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.390(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.385(11) . ?
C48 C50 1.431(11) . ?
C49 N20 1.321(10) . ?
C49 H49 0.9300 . ?
C50 N22 1.335(10) . ?
C50 N21 1.342(10) . ?
C51 N23 1.341(9) . ?
C51 N21 1.348(10) . ?
C51 C53 1.433(11) . ?
C52 N24 1.316(9) . ?
C52 C53 1.408(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.345(12) . ?
C54 C55 1.403(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.352(12) . ?
C55 H55 0.9300 . ?
C56 N24 1.351(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.395(17) . ?
C57 N25 1.399(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 N26 1.520(14) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.395(15) . ?
C59 N27 1.510(12) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 N28 1.501(14) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 N25 1.502(9) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N26 1.492(14) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 N28 1.444(14) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 N27 1.485(12) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N17 N18 1.395(9) . ?
N17 H117 0.8600 . ?
N22 N23 1.419(8) . ?
N22 H222 0.8600 . ?
N25 H225 0.9800 . ?
N26 H226 0.9800 . ?
N27 H227 0.9800 . ?
N28 H228 0.9800 . ?
N31 O3 1.245(10) . ?
N31 O1 1.262(9) . ?
N31 O2 1.264(10) . ?
N32 O5 1.216(9) . ?
N32 O6 1.240(9) . ?
N32 O4 1.255(10) . ?
N33 O8 1.129(11) . ?
N33 O9 1.239(12) . ?
N33 O7 1.276(15) . ?
N34 O12 1.221(13) . ?
N34 O10 1.241(13) . ?
N34 O11 1.359(13) . ?
N35 O14 1.217(8) . ?
N35 O13 1.244(8) . ?
N35 O15 1.268(8) . ?
N36 O18 1.237(9) . ?
N36 O17 1.243(9) . ?
N36 O16 1.248(5) . ?
N37 O20 1.230(9) . ?
N37 O21 1.242(9) . ?
N37 O19 1.333(5) . ?
N38 O24 1.139(18) . ?
N38 O22 1.152(18) . ?
N38 O23 1.249(9) . ?

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
N11 Pd1 N12 83.8(3) . . ?
N11 Pd1 N1 93.3(3) . . ?
N12 Pd1 N1 176.8(3) . . ?
N11 Pd1 N6 176.3(3) . . ?
N12 Pd1 N6 92.7(3) . . ?
N1 Pd1 N6 90.2(3) . . ?
N14 Pd2 N13 84.9(4) . . ?
N14 Pd2 N5 177.8(4) . . ?
N13 Pd2 N5 93.3(3) . . ?
N14 Pd2 N10 92.8(3) . . ?
N13 Pd2 N10 175.8(3) . . ?
N5 Pd2 N10 88.9(3) . . ?
N1 C1 C2 121.0(8) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 120.6(8) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.1(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 116.6(8) . . ?
C3 C4 C6 126.7(8) . . ?
C5 C4 C6 116.7(7) . . ?
N1 C5 C4 121.6(7) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N3 C6 N2 113.6(7) . . ?
N3 C6 C4 122.1(7) . . ?
N2 C6 C4 124.2(7) . . ?
N4 C7 N2 115.3(7) . . ?
N4 C7 C9 122.6(7) . . ?
N2 C7 C9 122.2(7) . . ?
N5 C8 C9 122.1(8) . . ?
N5 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 118.7(8) . . ?
C10 C9 C7 123.3(8) . . ?
C8 C9 C7 118.0(7) . . ?
C9 C10 C11 117.2(8) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
C12 C11 C10 119.5(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N5 C12 C11 123.3(8) . . ?
N5 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N6 C13 C14 122.0(8) . . ?
N6 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 120.4(8) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 118.9(8) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 116.8(8) . . ?
C15 C16 C18 125.0(8) . . ?
C17 C16 C18 118.2(8) . . ?
N6 C17 C16 121.2(8) . . ?
N6 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N8 C18 N7 118.4(8) . . ?
N8 C18 C16 121.4(8) . . ?
N7 C18 C16 120.1(8) . . ?
N9 C19 N7 115.5(8) . . ?
N9 C19 C21 120.9(8) . . ?
N7 C19 C21 123.5(8) . . ?
N10 C20 C21 121.8(8) . . ?
N10 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 117.9(8) . . ?
C20 C21 C19 117.2(7) . . ?
C22 C21 C19 124.9(7) . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.5(8) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N10 C24 C23 121.4(7) . . ?
N10 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N11 C25 C26 111.5(11) . . ?
N11 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N11 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 N12 109.0(8) . . ?
C25 C26 H26A 109.9 . . ?
N12 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
N12 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
N13 C27 C28 114.5(11) . . ?
N13 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N13 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N14 C28 C27 105.9(12) . . ?
N14 C28 H28A 110.6 . . ?
C27 C28 H28A 110.6 . . ?
N14 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
N11 C29 H29A 109.5 . . ?
N11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N12 C30 H30A 109.5 . . ?
N12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N14 C31 H31A 109.5 . . ?
N14 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N14 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N13 C32 H32A 109.5 . . ?
N13 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N13 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 N1 C1 119.9(7) . . ?
C5 N1 Pd1 118.8(5) . . ?
C1 N1 Pd1 121.3(6) . . ?
C7 N2 C6 101.4(6) . . ?
C6 N3 N4 106.7(6) . . ?
C6 N3 H3A 126.7 . . ?
N4 N3 H3A 126.7 . . ?
C7 N4 N3 103.0(6) . . ?
C8 N5 C12 119.1(8) . . ?
C8 N5 Pd2 117.4(6) . . ?
C12 N5 Pd2 123.4(6) . . ?
C13 N6 C17 120.6(7) . . ?
C13 N6 Pd1 123.1(6) . . ?
C17 N6 Pd1 116.1(5) . . ?
C19 N7 C18 99.0(7) . . ?
C18 N8 N9 103.5(7) . . ?
C19 N9 N8 103.7(6) . . ?
C19 N9 H9 128.1 . . ?
N8 N9 H9 128.1 . . ?
C24 N10 C20 119.2(7) . . ?
C24 N10 Pd2 123.2(6) . . ?
C20 N10 Pd2 117.7(5) . . ?
C25 N11 C29 116.2(11) . . ?
C25 N11 Pd1 110.7(8) . . ?
C29 N11 Pd1 115.1(11) . . ?
C25 N11 H111 104.4 . . ?
C29 N11 H111 104.4 . . ?
Pd1 N11 H111 104.4 . . ?
C30 N12 C26 114.0(8) . . ?
C30 N12 Pd1 118.9(7) . . ?
C26 N12 Pd1 108.2(6) . . ?
C30 N12 H112 104.8 . . ?
C26 N12 H112 104.8 . . ?
Pd1 N12 H112 104.8 . . ?
C27 N13 C32 107.0(14) . . ?
C27 N13 Pd2 109.6(8) . . ?
C32 N13 Pd2 122.7(14) . . ?
C27 N13 H113 105.4 . . ?
C32 N13 H113 105.4 . . ?
Pd2 N13 H113 105.4 . . ?
C31 N14 C28 99.3(14) . . ?
C31 N14 Pd2 122.5(11) . . ?
C28 N14 Pd2 113.9(8) . . ?
C31 N14 H114 106.7 . . ?
C28 N14 H114 106.7 . . ?
Pd2 N14 H114 106.7 . . ?
N20 Pd3 N25 175.0(3) . . ?
N20 Pd3 N26 90.8(3) . . ?
N25 Pd3 N26 84.7(3) . . ?
N20 Pd3 N15 89.7(3) . . ?
N25 Pd3 N15 94.9(3) . . ?
N26 Pd3 N15 175.6(3) . . ?
N28 Pd4 N27 84.9(3) . . ?
N28 Pd4 N19 94.3(3) . . ?
N27 Pd4 N19 176.5(3) . . ?
N28 Pd4 N24 174.5(3) . . ?
N27 Pd4 N24 91.1(3) . . ?
N19 Pd4 N24 89.8(2) . . ?
N15 C33 C34 121.6(8) . . ?
N15 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 120.2(9) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.9(9) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 117.6(8) . . ?
C37 C36 C38 116.4(7) . . ?
C35 C36 C38 125.9(7) . . ?
N15 C37 C36 121.8(7) . . ?
N15 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
N17 C38 N16 113.2(7) . . ?
N17 C38 C36 121.8(7) . . ?
N16 C38 C36 125.0(7) . . ?
N16 C39 N18 114.7(7) . . ?
N16 C39 C41 124.2(7) . . ?
N18 C39 C41 120.8(7) . . ?
N19 C40 C41 121.9(7) . . ?
N19 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C42 120.2(7) . . ?
C40 C41 C39 116.2(7) . . ?
C42 C41 C39 123.6(7) . . ?
C43 C42 C41 118.5(8) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C42 C43 C44 120.1(8) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
N19 C44 C43 120.2(8) . . ?
N19 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 N20 120.1(8) . . ?
C46 C45 H45 120.0 . . ?
N20 C45 H45 120.0 . . ?
C45 C46 C47 122.9(9) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C48 116.8(8) . . ?
C46 C47 H47 121.6 . . ?
C48 C47 H47 121.6 . . ?
C49 C48 C47 118.3(8) . . ?
C49 C48 C50 116.9(7) . . ?
C47 C48 C50 124.9(8) . . ?
N20 C49 C48 123.7(7) . . ?
N20 C49 H49 118.2 . . ?
C48 C49 H49 118.2 . . ?
N22 C50 N21 114.0(7) . . ?
N22 C50 C48 121.6(7) . . ?
N21 C50 C48 124.1(7) . . ?
N23 C51 N21 113.1(7) . . ?
N23 C51 C53 122.8(7) . . ?
N21 C51 C53 123.9(7) . . ?
N24 C52 C53 121.3(7) . . ?
N24 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 118.3(7) . . ?
C54 C53 C51 125.1(7) . . ?
C52 C53 C51 116.5(7) . . ?
C53 C54 C55 120.6(8) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 117.7(8) . . ?
C56 C55 H55 121.1 . . ?
C54 C55 H55 121.1 . . ?
N24 C56 C55 122.4(8) . . ?
N24 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C58 C57 N25 115.0(12) . . ?
C58 C57 H57A 108.5 . . ?
N25 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
N25 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 N26 111.1(10) . . ?
C57 C58 H58A 109.4 . . ?
N26 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
N26 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 N27 112.9(8) . . ?
C60 C59 H59A 109.0 . . ?
N27 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
N27 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 N28 110.7(10) . . ?
C59 C60 H60A 109.5 . . ?
N28 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
N28 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
N25 C61 H61A 109.5 . . ?
N25 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N25 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N26 C62 H62A 109.5 . . ?
N26 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N26 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N28 C63 H63A 109.5 . . ?
N28 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N28 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N27 C64 H64A 109.5 . . ?
N27 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N27 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C37 N15 C33 118.9(7) . . ?
C37 N15 Pd3 116.0(5) . . ?
C33 N15 Pd3 125.1(6) . . ?
C39 N16 C38 102.5(6) . . ?
C38 N17 N18 106.0(7) . . ?
C38 N17 H117 127.0 . . ?
N18 N17 H117 127.0 . . ?
C39 N18 N17 103.5(6) . . ?
C40 N19 C44 119.0(7) . . ?
C40 N19 Pd4 119.0(5) . . ?
C44 N19 Pd4 121.9(5) . . ?
C49 N20 C45 118.3(7) . . ?
C49 N20 Pd3 121.1(6) . . ?
C45 N20 Pd3 120.6(6) . . ?
C50 N21 C51 103.1(6) . . ?
C50 N22 N23 104.6(6) . . ?
C50 N22 H222 127.7 . . ?
N23 N22 H222 127.7 . . ?
C51 N23 N22 105.2(6) . . ?
C52 N24 C56 119.7(7) . . ?
C52 N24 Pd4 120.4(5) . . ?
C56 N24 Pd4 119.9(5) . . ?
C57 N25 C61 118.2(13) . . ?
C57 N25 Pd3 108.3(7) . . ?
C61 N25 Pd3 120.9(10) . . ?
C57 N25 H225 101.9 . . ?
C61 N25 H225 101.9 . . ?
Pd3 N25 H225 101.9 . . ?
C62 N26 C58 112.7(10) . . ?
C62 N26 Pd3 114.4(6) . . ?
C58 N26 Pd3 105.1(7) . . ?
C62 N26 H226 108.1 . . ?
C58 N26 H226 108.1 . . ?
Pd3 N26 H226 108.1 . . ?
C64 N27 C59 112.5(7) . . ?
C64 N27 Pd4 114.2(5) . . ?
C59 N27 Pd4 106.3(6) . . ?
C64 N27 H227 107.8 . . ?
C59 N27 H227 107.8 . . ?
Pd4 N27 H227 107.8 . . ?
C63 N28 C60 115.6(10) . . ?
C63 N28 Pd4 121.0(8) . . ?
C60 N28 Pd4 109.2(7) . . ?
C63 N28 H228 102.7 . . ?
C60 N28 H228 102.7 . . ?
Pd4 N28 H228 102.7 . . ?
O3 N31 O1 119.3(9) . . ?
O3 N31 O2 121.0(8) . . ?
O1 N31 O2 119.7(9) . . ?
O5 N32 O6 121.2(9) . . ?
O5 N32 O4 120.0(8) . . ?
O6 N32 O4 118.6(8) . . ?
O8 N33 O9 132.7(11) . . ?
O8 N33 O7 114.0(13) . . ?
O9 N33 O7 111.4(10) . . ?
O12 N34 O10 125.4(13) . . ?
O12 N34 O11 118.7(12) . . ?
O10 N34 O11 115.4(12) . . ?
O14 N35 O13 121.4(6) . . ?
O14 N35 O15 120.9(7) . . ?
O13 N35 O15 117.7(7) . . ?
O18 N36 O17 123.9(10) . . ?
O18 N36 O16 115.3(9) . . ?
O17 N36 O16 119.0(10) . . ?
O20 N37 O21 135.6(11) . . ?
O20 N37 O19 106.8(9) . . ?
O21 N37 O19 114.4(10) . . ?
O24 N38 O22 129.8(14) . . ?
O24 N38 O23 115.2(16) . . ?
O22 N38 O23 114.9(15) . . ?

_refine_diff_density_max         1.956
_refine_diff_density_min         -3.058
_refine_diff_density_rms         0.223

####################################################################### 
# 
# 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_MC-3
_database_code_depnum_ccdc_archive 'CCDC 1419254'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H50 N14 Pd2, 4(N O3), 4(H2 O)'
_chemical_formula_sum            'C36 H50 N18 O12 Pd2'
_chemical_formula_weight         1211.74

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.708(5)
_cell_length_b                   17.753(5)
_cell_length_c                   15.432(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.721(5)
_cell_angle_gamma                90
_cell_volume                     9810(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9335
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      27.581

_exptl_crystal_description       Cube
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             4640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   '(sadabs; Bruker)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker ApexII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97587
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11295
_reflns_number_gt                9335
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for windows'
_computing_publication_material  Platon
_refine_special_details          
;   
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.007 485 120 ' '
2 0.500 0.000 -0.002 485 120 ' '
3 0.389 0.719 0.043 26 10 ' '
4 0.889 0.219 0.043 26 10 ' '
5 0.300 0.813 0.083 9 0 ' '
6 0.800 0.313 0.083 9 0 ' '
7 0.111 0.219 0.457 26 10 ' '
8 0.200 0.313 0.417 9 0 ' '
9 0.611 0.719 0.457 26 10 ' '
10 0.700 0.813 0.417 9 0 ' '
11 0.389 0.281 0.543 26 10 ' '
12 0.889 0.781 0.543 26 10 ' '
13 0.300 0.187 0.583 9 0 ' '
14 0.800 0.687 0.583 9 0 ' '
15 0.111 0.781 0.957 26 10 ' '
16 0.200 0.687 0.916 9 0 ' '
17 0.611 0.281 0.957 26 10 ' '
18 0.700 0.187 0.916 9 0 ' '
_platon_squeeze_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)+(0.0264P)²+366.2855P] 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         11295
_refine_ls_number_parameters     606
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.1983
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.136
_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_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 0.68293(2) 0.09420(3) 0.20643(3) 0.01946(14) Uani 1 1 d . . . . .
Pd2 Pd 0.56480(2) 0.31657(4) 0.55620(4) 0.02806(16) Uani 1 1 d . . . . .
C1 C 0.6485(3) -0.0481(5) 0.1640(6) 0.0344(19) Uani 1 1 d . . . . .
H1A H 0.6374 -0.0935 0.1817 0.041 Uiso 1 1 calc R U . . .
H1B H 0.6618 -0.0615 0.1183 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6186(2) 0.0078(5) 0.1277(6) 0.0345(19) Uani 1 1 d . . . . .
H2A H 0.6038 0.0179 0.1714 0.041 Uiso 1 1 calc R U . . .
H2B H 0.6021 -0.0124 0.0749 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7093(2) -0.0630(5) 0.2600(5) 0.0315(18) Uani 1 1 d . . . . .
H3A H 0.7268 -0.0426 0.3102 0.047 Uiso 1 1 calc R U . . .
H3B H 0.7031 -0.1137 0.2729 0.047 Uiso 1 1 calc R U . . .
H3C H 0.7204 -0.0630 0.2091 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6587(3) -0.0162(4) 0.3212(5) 0.0311(18) Uani 1 1 d . . . . .
H4A H 0.6764 0.0049 0.3704 0.047 Uiso 1 1 calc R U . . .
H4B H 0.6363 0.0133 0.3100 0.047 Uiso 1 1 calc R U . . .
H4C H 0.6530 -0.0670 0.3351 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6479(3) 0.0701(6) 0.0201(5) 0.039(2) Uani 1 1 d . . . . .
H5A H 0.6656 0.0296 0.0255 0.058 Uiso 1 1 calc R U . . .
H5B H 0.6265 0.0586 -0.0261 0.058 Uiso 1 1 calc R U . . .
H5C H 0.6593 0.1157 0.0056 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6093(3) 0.1419(5) 0.0967(6) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.6017 0.1482 0.1519 0.055 Uiso 1 1 calc R U . . .
H6B H 0.6206 0.1875 0.0822 0.055 Uiso 1 1 calc R U . . .
H6C H 0.5878 0.1304 0.0505 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5050(3) 0.2115(5) 0.5134(6) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.5133 0.1893 0.4636 0.048 Uiso 1 1 calc R U . . .
H7B H 0.4872 0.1775 0.5307 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4872(2) 0.2839(5) 0.4872(6) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.4770 0.3041 0.5351 0.045 Uiso 1 1 calc R U . . .
H8B H 0.4670 0.2775 0.4354 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5614(3) 0.1557(6) 0.5976(8) 0.047(2) Uani 1 1 d . . . . .
H9A H 0.5693 0.1480 0.5430 0.071 Uiso 1 1 calc R U . . .
H9B H 0.5829 0.1623 0.6452 0.071 Uiso 1 1 calc R U . . .
H9C H 0.5474 0.1126 0.6096 0.071 Uiso 1 1 calc R U . . .
C10 C 0.5254(3) 0.2355(7) 0.6736(6) 0.049(3) Uani 1 1 d . . . . .
H10A H 0.5099 0.2798 0.6674 0.073 Uiso 1 1 calc R U . . .
H10B H 0.5113 0.1929 0.6859 0.073 Uiso 1 1 calc R U . . .
H10C H 0.5467 0.2426 0.7215 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5207(3) 0.3230(6) 0.3757(6) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.5292 0.2723 0.3713 0.058 Uiso 1 1 calc R U . . .
H11B H 0.4973 0.3301 0.3343 0.058 Uiso 1 1 calc R U . . .
H11C H 0.5388 0.3576 0.3622 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5027(3) 0.4160(6) 0.4722(7) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.4994 0.4255 0.5313 0.066 Uiso 1 1 calc R U . . .
H12B H 0.5208 0.4504 0.4586 0.066 Uiso 1 1 calc R U . . .
H12C H 0.4793 0.4229 0.4306 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7076(2) 0.2216(5) 0.1070(5) 0.0283(17) Uani 1 1 d . . . . .
H13 H 0.7173 0.1831 0.0781 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7117(3) 0.2961(5) 0.0828(6) 0.0353(19) Uani 1 1 d . . . . .
H14 H 0.7233 0.3069 0.0364 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6988(2) 0.3528(5) 0.1267(5) 0.0296(17) Uani 1 1 d . . . . .
H15 H 0.7022 0.4028 0.1122 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6804(2) 0.3348(4) 0.1942(6) 0.0284(17) Uani 1 1 d . . . . .
C17 C 0.6763(2) 0.2600(4) 0.2154(5) 0.0258(16) Uani 1 1 d . . . . .
H17 H 0.6642 0.2482 0.2607 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6666(2) 0.3930(4) 0.2454(5) 0.0280(17) Uani 1 1 d . . . . .
C19 C 0.6439(2) 0.4449(4) 0.3436(5) 0.0284(17) Uani 1 1 d . . . . .
C20 C 0.6262(2) 0.4604(5) 0.4185(5) 0.0283(16) Uani 1 1 d . . . . .
C21 C 0.6089(2) 0.3996(5) 0.4500(6) 0.0292(17) Uani 1 1 d . . . . .
H21 H 0.6095 0.3524 0.4241 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5911(2) 0.4763(5) 0.5550(6) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.5793 0.4822 0.6020 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6078(3) 0.5376(5) 0.5258(6) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.6073 0.5843 0.5527 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6252(3) 0.5293(5) 0.4568(6) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.6364 0.5706 0.4360 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7619(2) 0.0836(4) 0.3119(5) 0.0249(15) Uani 1 1 d . . . . .
H25 H 0.7674 0.0657 0.2596 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7903(2) 0.0879(4) 0.3881(5) 0.0212(14) Uani 1 1 d . . . . .
H26 H 0.8143 0.0716 0.3873 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7822(2) 0.1166(4) 0.4649(5) 0.0224(15) Uani 1 1 d . . . . .
H27 H 0.8010 0.1205 0.5162 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7465(2) 0.1395(4) 0.4655(4) 0.0198(14) Uani 1 1 d . . . . .
C29 C 0.7190(2) 0.1327(4) 0.3871(4) 0.0185(13) Uani 1 1 d . . . . .
H29 H 0.6947 0.1479 0.3866 0.022 Uiso 1 1 calc R U . . .
C30 C 0.73544(19) 0.1714(4) 0.5427(4) 0.0187(13) Uani 1 1 d . . . . .
C31 C 0.7064(2) 0.2210(4) 0.6285(5) 0.0209(14) Uani 1 1 d . . . . .
C32 C 0.6770(2) 0.2529(4) 0.6680(5) 0.0213(14) Uani 1 1 d . . . . .
C33 C 0.6415(2) 0.2611(4) 0.6147(5) 0.0206(14) Uani 1 1 d . . . . .
H33 H 0.6366 0.2424 0.5570 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6206(3) 0.3203(6) 0.7290(6) 0.039(2) Uani 1 1 d . . . . .
H34 H 0.6014 0.3426 0.7504 0.047 Uiso 1 1 calc R U . . .
C35 C 0.6557(3) 0.3135(5) 0.7850(6) 0.039(2) Uani 1 1 d . . . . .
H35 H 0.6599 0.3318 0.8428 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6840(2) 0.2798(5) 0.7549(5) 0.0286(17) Uani 1 1 d . . . . .
H36 H 0.7076 0.2749 0.7918 0.034 Uiso 1 1 calc R U . . .
N1 N 0.67486(19) -0.0161(3) 0.2410(4) 0.0242(13) Uani 1 1 d . . . . .
N2 N 0.63628(17) 0.0799(3) 0.1050(4) 0.0217(13) Uani 1 1 d . . . . .
N3 N 0.5380(2) 0.2223(4) 0.5900(5) 0.0338(16) Uani 1 1 d . . . . .
N4 N 0.51590(19) 0.3369(4) 0.4661(5) 0.0315(15) Uani 1 1 d . . . . .
N5 N 0.68939(17) 0.2042(3) 0.1726(4) 0.0236(13) Uani 1 1 d . . . . .
N6 N 0.6668(2) 0.4652(4) 0.2279(5) 0.0304(15) Uani 1 1 d . . . . .
N7 N 0.6511(2) 0.4992(3) 0.2918(4) 0.0279(14) Uani 1 1 d . . . . .
H7 H 0.6469 0.5465 0.2967 0.033 Uiso 1 1 calc R U . . .
N8 N 0.65288(19) 0.3770(4) 0.3186(4) 0.0270(14) Uani 1 1 d . . . . .
N9 N 0.59140(18) 0.4082(4) 0.5174(4) 0.0278(14) Uani 1 1 d . . . . .
N10 N 0.72700(16) 0.1047(3) 0.3122(4) 0.0173(11) Uani 1 1 d . . . . .
N11 N 0.76088(15) 0.1830(3) 0.6169(3) 0.0154(11) Uani 1 1 d . . . . .
N12 N 0.74072(15) 0.2156(3) 0.6756(4) 0.0157(11) Uani 1 1 d . . . . .
H12 H 0.7491 0.2290 0.7299 0.019 Uiso 1 1 calc R U . . .
N13 N 0.70099(17) 0.1935(3) 0.5457(4) 0.0212(12) Uani 1 1 d . . . . .
N14 N 0.61368(18) 0.2955(4) 0.6441(4) 0.0261(14) Uani 1 1 d . . . . .
N15 N 0.6163(2) 0.1610(4) 0.4012(5) 0.0330(16) Uiso 1 1 d . . . . .
N16 N 0.7547(2) -0.0503(4) 0.5564(5) 0.0339(16) Uiso 1 1 d . . . . .
N18 N 0.5747(3) -0.1089(6) 0.3296(7) 0.075 Uiso 1 1 d D U . . .
O1 O 0.59829(18) 0.2148(4) 0.4177(4) 0.0391(15) Uani 1 1 d . . . . .
O2 O 0.62869(19) 0.1605(4) 0.3308(4) 0.0410(15) Uani 1 1 d . . . . .
O3 O 0.6239(2) 0.1072(4) 0.4537(5) 0.0551(19) Uani 1 1 d . . . . .
O4 O 0.7433(3) -0.0537(5) 0.4777(5) 0.081(3) Uani 1 1 d . . . . .
O5 O 0.7434(4) -0.0026(6) 0.6010(6) 0.095(4) Uani 1 1 d . . . . .
O6 O 0.7732(3) -0.1016(5) 0.5956(6) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.5480(3) 0.4294(7) 0.7101(6) 0.090(3) Uani 1 1 d . . . . .
O8 O 0.5437(3) 0.4993(7) 0.8186(7) 0.089(3) Uani 1 1 d . . . . .
O9 O 0.5436(5) 0.3795(9) 0.8451(9) 0.136(5) Uani 1 1 d . . . . .
O10 O 0.5689(4) -0.0508(7) 0.2822(8) 0.120(4) Uani 1 1 d D . . . .
O11 O 0.6001(3) -0.1591(7) 0.3265(7) 0.126(5) Uani 1 1 d D . . . .
O12 O 0.5532(4) -0.1184(10) 0.3832(11) 0.177(7) Uani 1 1 d D U . . .
N17 N 0.5451(4) 0.4351(8) 0.7897(10) 0.030(3) Uani 0.5 1 d . . P . .
N17A N 0.5540(8) 0.507(2) 0.7424(16) 0.104(11) Uani 0.5 1 d . . 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
Pd1 N10 2.039(6) . ?
Pd1 N5 2.048(6) . ?
Pd1 N2 2.066(6) . ?
Pd1 N1 2.067(6) . ?
Pd2 N14 2.032(6) . ?
Pd2 N4 2.046(7) . ?
Pd2 N9 2.053(7) . ?
Pd2 N3 2.066(7) . ?
C1 N1 1.472(9) . ?
C1 C2 1.496(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.511(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.490(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N1 1.485(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N2 1.476(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N2 1.467(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.458(13) . ?
C7 N3 1.505(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.499(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.452(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N3 1.481(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N4 1.466(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N4 1.496(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N5 1.364(10) . ?
C13 C14 1.391(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.398(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(11) . ?
C16 C18 1.457(12) . ?
C17 N5 1.336(10) . ?
C17 H17 0.9300 . ?
C18 N6 1.310(10) . ?
C18 N8 1.365(11) . ?
C19 N7 1.316(10) . ?
C19 N8 1.329(10) . ?
C19 C20 1.473(11) . ?
C20 C24 1.362(12) . ?
C20 C21 1.393(11) . ?
C21 N9 1.347(10) . ?
C21 H21 0.9300 . ?
C22 N9 1.342(11) . ?
C22 C23 1.373(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(13) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N10 1.337(9) . ?
C25 C26 1.390(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(10) . ?
C28 C30 1.455(9) . ?
C29 N10 1.348(8) . ?
C29 H29 0.9300 . ?
C30 N11 1.324(9) . ?
C30 N13 1.335(9) . ?
C31 N12 1.313(9) . ?
C31 N13 1.341(9) . ?
C31 C32 1.463(10) . ?
C32 C33 1.388(10) . ?
C32 C36 1.394(11) . ?
C33 N14 1.349(9) . ?
C33 H33 0.9300 . ?
C34 N14 1.352(10) . ?
C34 C35 1.391(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N6 N7 1.385(9) . ?
N7 H7 0.8600 . ?
N11 N12 1.414(7) . ?
N12 H12 0.8600 . ?
N15 O1 1.220(9) . ?
N15 O3 1.243(10) . ?
N15 O2 1.268(9) . ?
N16 O4 1.196(10) . ?
N16 O6 1.215(11) . ?
N16 O5 1.220(10) . ?
N18 O10 1.255(9) . ?
N18 O12 1.272(9) . ?
N18 O11 1.299(9) . ?
O7 N17 1.260(16) . ?
O7 N17A 1.47(3) . ?
O8 N17 1.228(17) . ?
O8 N17A 1.32(3) . ?
O9 N17 1.315(19) . ?
N17 N17A 1.54(4) . ?

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
N10 Pd1 N5 90.0(2) . . ?
N10 Pd1 N2 176.0(2) . . ?
N5 Pd1 N2 92.7(2) . . ?
N10 Pd1 N1 90.8(2) . . ?
N5 Pd1 N1 178.3(3) . . ?
N2 Pd1 N1 86.4(2) . . ?
N14 Pd2 N4 179.1(3) . . ?
N14 Pd2 N9 86.2(3) . . ?
N4 Pd2 N9 93.7(3) . . ?
N14 Pd2 N3 94.7(3) . . ?
N4 Pd2 N3 85.3(3) . . ?
N9 Pd2 N3 177.6(3) . . ?
N1 C1 C2 110.1(7) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 N2 109.3(7) . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
N2 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N3 109.8(8) . . ?
C8 C7 H7A 109.7 . . ?
N3 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N3 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 N4 108.7(7) . . ?
C7 C8 H8A 110.0 . . ?
N4 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
N4 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C14 121.0(8) . . ?
N5 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 120.0(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 118.7(8) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 119.4(8) . . ?
C17 C16 C18 118.9(7) . . ?
C15 C16 C18 121.6(7) . . ?
N5 C17 C16 121.7(8) . . ?
N5 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N6 C18 N8 113.1(7) . . ?
N6 C18 C16 124.4(8) . . ?
N8 C18 C16 122.5(7) . . ?
N7 C19 N8 113.1(7) . . ?
N7 C19 C20 121.5(7) . . ?
N8 C19 C20 125.4(7) . . ?
C24 C20 C21 119.3(8) . . ?
C24 C20 C19 124.5(8) . . ?
C21 C20 C19 116.2(7) . . ?
N9 C21 C20 120.8(7) . . ?
N9 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
N9 C22 C23 121.8(8) . . ?
N9 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 119.4(8) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C20 C24 C23 119.7(8) . . ?
C20 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N10 C25 C26 121.4(7) . . ?
N10 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 119.0(7) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 119.9(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 118.5(6) . . ?
C27 C28 C30 124.0(7) . . ?
C29 C28 C30 117.5(6) . . ?
N10 C29 C28 121.4(7) . . ?
N10 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
N11 C30 N13 114.7(6) . . ?
N11 C30 C28 119.8(6) . . ?
N13 C30 C28 125.5(6) . . ?
N12 C31 N13 115.0(6) . . ?
N12 C31 C32 120.3(7) . . ?
N13 C31 C32 124.7(7) . . ?
C33 C32 C36 118.9(7) . . ?
C33 C32 C31 118.5(7) . . ?
C36 C32 C31 122.4(7) . . ?
N14 C33 C32 122.0(7) . . ?
N14 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
N14 C34 C35 121.7(8) . . ?
N14 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 119.8(8) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C32 119.1(8) . . ?
C35 C36 H36 120.5 . . ?
C32 C36 H36 120.5 . . ?
C1 N1 C4 111.1(7) . . ?
C1 N1 C3 108.7(6) . . ?
C4 N1 C3 108.2(6) . . ?
C1 N1 Pd1 105.3(5) . . ?
C4 N1 Pd1 108.9(5) . . ?
C3 N1 Pd1 114.6(5) . . ?
C6 N2 C5 109.5(7) . . ?
C6 N2 C2 109.8(7) . . ?
C5 N2 C2 109.3(7) . . ?
C6 N2 Pd1 113.9(5) . . ?
C5 N2 Pd1 109.4(5) . . ?
C2 N2 Pd1 104.8(4) . . ?
C9 N3 C10 110.6(8) . . ?
C9 N3 C7 108.5(8) . . ?
C10 N3 C7 110.7(7) . . ?
C9 N3 Pd2 111.9(6) . . ?
C10 N3 Pd2 110.5(6) . . ?
C7 N3 Pd2 104.5(5) . . ?
C11 N4 C12 109.0(7) . . ?
C11 N4 C8 109.8(7) . . ?
C12 N4 C8 108.8(7) . . ?
C11 N4 Pd2 110.2(5) . . ?
C12 N4 Pd2 111.8(6) . . ?
C8 N4 Pd2 107.2(5) . . ?
C17 N5 C13 119.1(7) . . ?
C17 N5 Pd1 120.4(5) . . ?
C13 N5 Pd1 120.5(5) . . ?
C18 N6 N7 105.0(6) . . ?
C19 N7 N6 106.4(6) . . ?
C19 N7 H7 126.8 . . ?
N6 N7 H7 126.8 . . ?
C19 N8 C18 102.3(6) . . ?
C22 N9 C21 119.1(8) . . ?
C22 N9 Pd2 122.6(6) . . ?
C21 N9 Pd2 118.3(5) . . ?
C25 N10 C29 119.8(6) . . ?
C25 N10 Pd1 124.3(5) . . ?
C29 N10 Pd1 115.9(5) . . ?
C30 N11 N12 104.4(5) . . ?
C31 N12 N11 104.5(5) . . ?
C31 N12 H12 127.8 . . ?
N11 N12 H12 127.8 . . ?
C30 N13 C31 101.5(6) . . ?
C33 N14 C34 118.6(7) . . ?
C33 N14 Pd2 118.7(5) . . ?
C34 N14 Pd2 122.5(5) . . ?
O1 N15 O3 121.3(8) . . ?
O1 N15 O2 119.8(7) . . ?
O3 N15 O2 118.9(8) . . ?
O4 N16 O6 120.1(9) . . ?
O4 N16 O5 121.4(9) . . ?
O6 N16 O5 117.5(9) . . ?
O10 N18 O12 116.0(10) . . ?
O10 N18 O11 124.9(10) . . ?
O12 N18 O11 119.1(10) . . ?
N17 O7 N17A 68.4(13) . . ?
N17 O8 N17A 74.5(17) . . ?
O8 N17 O7 116.6(14) . . ?
O8 N17 O9 116.7(14) . . ?
O7 N17 O9 126.7(14) . . ?
O8 N17 N17A 55.4(11) . . ?
O7 N17 N17A 62.3(12) . . ?
O9 N17 N17A 166.8(17) . . ?
O8 N17A O7 99(2) . . ?
O8 N17A N17 50.1(14) . . ?
O7 N17A N17 49.4(14) . . ?

_refine_diff_density_max         2.529
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.189

