# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_T2
_database_code_depnum_ccdc_archive 'CCDC 1471434'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        T2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H204 N84 O47.50 Pd12'
_chemical_formula_weight         4860.46

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      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

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

_cell_length_a                   19.9984(8)
_cell_length_b                   22.3102(9)
_cell_length_c                   22.5607(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10065.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      27.44

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             4888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.133
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(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            153768
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11643
_reflns_number_gt                10973
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+68.8065P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_chemical_absolute_configuration Syn
_refine_ls_number_reflns         11643
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.8098(3) 0.1216(3) 0.4964(3) 0.0163(14) Uani 1 1 d . . . . .
C2 C 0.8480(3) 0.1146(3) 0.5513(3) 0.0167(14) Uani 1 1 d . . . . .
C3 C 0.8336(4) 0.0653(3) 0.5885(3) 0.0146(13) Uani 1 1 d . . . . .
H3 H 0.7971 0.0410 0.5800 0.018 Uiso 1 1 calc R U . . .
C4 C 0.9945(4) 0.1725(3) 0.3802(3) 0.0158(13) Uani 1 1 d . . . . .
C5 C 1.0572(4) 0.1383(3) 0.3867(3) 0.0165(13) Uani 1 1 d . . . . .
C6 C 1.0975(3) 0.1511(3) 0.4352(3) 0.0171(13) Uani 1 1 d . . . . .
H6 H 1.0880 0.1841 0.4589 0.020 Uiso 1 1 calc R U . . .
C7 C 0.8647(3) 0.0029(3) 0.3296(3) 0.0144(13) Uani 1 1 d . . . . .
C8 C 0.8727(3) -0.0528(3) 0.3629(3) 0.0150(13) Uani 1 1 d . . . . .
C9 C 0.9287(3) -0.0897(3) 0.3498(3) 0.0164(13) Uani 1 1 d . . . . .
H9 H 0.9556 -0.0816 0.3172 0.020 Uiso 1 1 calc R U . . .
N43 N 0.8626(4) 0.3436(3) 0.4401(4) 0.0298(16) Uani 1 1 d . . . . .
N42 N 0.7588(4) 0.2910(3) 0.5039(4) 0.0299(16) Uani 1 1 d . . . . .
N45 N 0.9260(4) 0.1216(3) 0.1616(3) 0.0287(15) Uiso 1 1 d . . . . .
N44 N 0.9967(4) 0.2179(3) 0.2100(3) 0.0274(15) Uani 1 1 d . . . . .
N40 N 0.6713(4) -0.0028(3) 0.2896(3) 0.0274(14) Uani 1 1 d . . . . .
N41 N 0.6192(3) 0.0691(3) 0.3808(3) 0.0230(14) Uani 1 1 d . . . . .
C16 C 0.6984(5) -0.0640(4) 0.2874(5) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.7449 -0.0625 0.2770 0.061 Uiso 1 1 calc R U . . .
H16B H 0.6745 -0.0869 0.2583 0.061 Uiso 1 1 calc R U . . .
H16C H 0.6935 -0.0826 0.3256 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6814(5) 0.0261(5) 0.2313(4) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.6638 0.0661 0.2324 0.059 Uiso 1 1 calc R U . . .
H17B H 0.6587 0.0034 0.2013 0.059 Uiso 1 1 calc R U . . .
H17C H 0.7283 0.0275 0.2225 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8549(5) 0.1052(5) 0.1496(5) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.8429 0.0709 0.1730 0.066 Uiso 1 1 calc R U . . .
H18B H 0.8496 0.0959 0.1083 0.066 Uiso 1 1 calc R U . . .
H18C H 0.8263 0.1383 0.1597 0.066 Uiso 1 1 calc R U . . .
C19 C 0.9675(5) 0.0672(4) 0.1484(4) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.9547 0.0352 0.1745 0.054 Uiso 1 1 calc R U . . .
H19B H 1.0139 0.0765 0.1543 0.054 Uiso 1 1 calc R U . . .
H19C H 0.9604 0.0551 0.1081 0.054 Uiso 1 1 calc R U . . .
C20 C 0.6007(4) 0.0366(4) 0.4370(4) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.6067 -0.0058 0.4315 0.052 Uiso 1 1 calc R U . . .
H20B H 0.5548 0.0446 0.4466 0.052 Uiso 1 1 calc R U . . .
H20C H 0.6288 0.0501 0.4688 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6093(4) 0.1346(4) 0.3910(5) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.6369 0.1474 0.4235 0.052 Uiso 1 1 calc R U . . .
H21B H 0.5632 0.1422 0.4002 0.052 Uiso 1 1 calc R U . . .
H21C H 0.6216 0.1563 0.3559 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5756(4) 0.0514(5) 0.3303(5) 0.038(2) Uani 1 1 d . . . . .
H22A H 0.5297 0.0477 0.3437 0.046 Uiso 1 1 calc R U . . .
H22B H 0.5772 0.0819 0.2998 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7515(5) 0.2587(5) 0.5623(4) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.7928 0.2611 0.5839 0.057 Uiso 1 1 calc R U . . .
H23B H 0.7406 0.2175 0.5552 0.057 Uiso 1 1 calc R U . . .
H23C H 0.7164 0.2771 0.5850 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7776(7) 0.3550(5) 0.5156(6) 0.062(4) Uani 1 1 d . . . . .
H24A H 0.7380 0.3775 0.5263 0.075 Uiso 1 1 calc R U . . .
H24B H 0.8086 0.3567 0.5486 0.075 Uiso 1 1 calc R U . . .
C25 C 0.9268(5) 0.3538(5) 0.4699(6) 0.052(3) Uani 1 1 d . . . . .
H25A H 0.9225 0.3444 0.5112 0.077 Uiso 1 1 calc R U . . .
H25B H 0.9395 0.3951 0.4655 0.077 Uiso 1 1 calc R U . . .
H25C H 0.9604 0.3286 0.4524 0.077 Uiso 1 1 calc R U . . .
C26 C 0.9648(6) 0.2765(4) 0.2204(6) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.9618 0.2839 0.2622 0.068 Uiso 1 1 calc R U . . .
H26B H 0.9207 0.2765 0.2035 0.068 Uiso 1 1 calc R U . . .
H26C H 0.9911 0.3075 0.2021 0.068 Uiso 1 1 calc R U . . .
C27 C 1.0660(5) 0.2202(5) 0.2350(5) 0.042(2) Uani 1 1 d . . . . .
H27A H 1.0879 0.1825 0.2284 0.063 Uiso 1 1 calc R U . . .
H27B H 1.0638 0.2281 0.2768 0.063 Uiso 1 1 calc R U . . .
H27C H 1.0908 0.2516 0.2159 0.063 Uiso 1 1 calc R U . . .
C28 C 1.0031(6) 0.2023(5) 0.1451(5) 0.047(3) Uani 1 1 d . . . . .
H28A H 1.0121 0.2383 0.1223 0.056 Uiso 1 1 calc R U . . .
H28B H 1.0402 0.1748 0.1394 0.056 Uiso 1 1 calc R U . . .
C29 C 0.9414(6) 0.1748(5) 0.1246(4) 0.045(3) Uani 1 1 d . . . . .
H29A H 0.9461 0.1627 0.0835 0.054 Uiso 1 1 calc R U . . .
H29B H 0.9050 0.2034 0.1272 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5986(4) -0.0065(5) 0.3058(5) 0.035(2) Uani 1 1 d . . . . .
H30A H 0.5725 -0.0164 0.2709 0.041 Uiso 1 1 calc R U . . .
H30B H 0.5920 -0.0379 0.3349 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8073(6) 0.3808(4) 0.4656(6) 0.053(3) Uani 1 1 d . . . . .
H31A H 0.8249 0.4198 0.4763 0.063 Uiso 1 1 calc R U . . .
H31B H 0.7733 0.3868 0.4355 0.063 Uiso 1 1 calc R U . . .
C32 C 0.8702(8) 0.3580(5) 0.3775(6) 0.062(4) Uani 1 1 d . . . . .
H32A H 0.8285 0.3516 0.3575 0.094 Uiso 1 1 calc R U . . .
H32B H 0.9039 0.3328 0.3604 0.094 Uiso 1 1 calc R U . . .
H32C H 0.8832 0.3993 0.3735 0.094 Uiso 1 1 calc R U . . .
C33 C 0.6944(5) 0.2860(6) 0.4716(5) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.6845 0.2444 0.4646 0.070 Uiso 1 1 calc R U . . .
H33B H 0.6976 0.3066 0.4344 0.070 Uiso 1 1 calc R U . . .
H33C H 0.6593 0.3035 0.4950 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7400(7) 0.2250(6) 0.2806(6) 0.060(3) Uiso 1 1 d . . . . .
C36 C 0.7171(6) 0.3037(5) 0.1960(5) 0.042(2) Uiso 1 1 d . . . . .
C37 C 0.7617(5) 0.2570(5) 0.2239(5) 0.042(2) Uiso 1 1 d . . . . .
N13 N 0.8354(5) -0.0805(4) 0.1662(4) 0.0427(19) Uiso 1 1 d . . . . .
N15 N 0.6099(4) 0.1399(4) 0.5706(4) 0.0387(18) Uiso 1 1 d . . . . .
O30 O 1.0889(10) 0.2892(9) 0.3762(9) 0.146(6) Uiso 1 1 d . . . . .
O1 O 0.8624(6) -0.0780(5) 0.2145(5) 0.086(3) Uiso 1 1 d . . . . .
O2 O 0.8050(9) -0.0383(8) 0.1452(9) 0.147(6) Uiso 1 1 d . . . . .
O6 O 0.6063(6) 0.1889(5) 0.5457(5) 0.085(3) Uiso 1 1 d . . . . .
O7 O 0.6630(5) 0.1125(4) 0.5716(4) 0.061(2) Uiso 1 1 d . . . . .
O8 O 0.5587(4) 0.1181(4) 0.5926(4) 0.0529(19) Uiso 1 1 d . . . . .
O10 O 0.8133(4) 0.2408(4) 0.1996(4) 0.058(2) Uiso 1 1 d . . . . .
O12 O 0.5000 0.2506(7) 0.5000 0.068(3) Uiso 1 2 d S . P . .
O14 O 0.8105(12) -0.1316(11) 0.1548(12) 0.103(11) Uiso 0.56(4) 1 d . . . . .
O15 O 0.8578(9) -0.1104(8) 0.1254(7) 0.060(7) Uiso 0.54(3) 1 d . . . . .
N25 N 1.0870(10) 0.3328(9) 0.3537(9) 0.106(5) Uiso 1 1 d . . . . .
O21 O 1.1085(16) 0.3451(14) 0.2978(14) 0.233(12) Uiso 1 1 d . . . . .
O24 O 0.8966(14) 0.0606(12) -0.0133(13) 0.219(11) Uiso 1 1 d . . . . .
O25 O 1.0000 0.5000 0.5000 0.109(9) Uiso 1 4 d S . P . .
O35 O 1.039(2) 0.3590(18) 0.3341(18) 0.311(18) Uiso 1 1 d . . . . .
N1 N 0.9561(3) 0.1796(3) 0.3314(3) 0.0165(12) Uani 1 1 d . . . . .
N2 N 0.9019(3) 0.2120(3) 0.3483(3) 0.0193(12) Uani 1 1 d . . . . .
N3 N 0.9101(3) 0.2232(3) 0.4043(3) 0.0169(12) Uani 1 1 d . . . . .
N4 N 0.9657(3) 0.2001(3) 0.4260(3) 0.0191(12) Uani 1 1 d . . . . .
N5 N 0.8097(3) 0.0365(3) 0.3238(3) 0.0158(12) Uani 1 1 d . . . . .
N6 N 0.9173(3) 0.0297(3) 0.3025(3) 0.0183(12) Uani 1 1 d . . . . .
N7 N 0.8906(3) 0.0802(3) 0.2814(3) 0.0169(12) Uani 1 1 d . . . . .
N8 N 0.8267(3) 0.0858(3) 0.2930(3) 0.0190(12) Uani 1 1 d . . . . .
N9 N 0.7794(3) 0.0740(3) 0.4697(3) 0.0178(12) Uani 1 1 d . . . . .
N10 N 0.8020(3) 0.1705(3) 0.4623(3) 0.0173(12) Uani 1 1 d . . . . .
N11 N 0.7548(3) 0.0966(3) 0.4212(3) 0.0177(12) Uani 1 1 d . . . . .
N12 N 0.7665(3) 0.1532(3) 0.4146(3) 0.0179(12) Uani 1 1 d . . . . .
Pd1 Pd 0.94406(3) 0.14870(2) 0.24679(2) 0.01595(12) Uani 1 1 d . . . . .
Pd2 Pd 0.71416(3) 0.04751(2) 0.35529(2) 0.01571(12) Uani 1 1 d . . . . .
Pd3 Pd 0.83469(3) 0.25649(2) 0.45432(2) 0.01620(12) 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
C1 N10 1.343(9) . ?
C1 N9 1.362(9) . ?
C1 C2 1.465(10) . ?
C2 C6 1.394(10) 3_756 ?
C2 C3 1.412(9) . ?
C3 C8 1.375(10) 2_556 ?
C4 N4 1.335(10) . ?
C4 N1 1.351(9) . ?
C4 C5 1.475(10) . ?
C5 C6 1.389(10) . ?
C5 C9 1.395(10) 4_755 ?
C6 C2 1.394(10) 3_756 ?
C7 N5 1.337(9) . ?
C7 N6 1.355(9) . ?
C7 C8 1.461(10) . ?
C8 C3 1.375(10) 2_556 ?
C8 C9 1.421(9) . ?
C9 C5 1.395(10) 4_755 ?
N43 C32 1.455(14) . ?
N43 C25 1.468(13) . ?
N43 C31 1.499(12) . ?
N43 Pd3 2.047(7) . ?
N42 C33 1.485(13) . ?
N42 C24 1.498(13) . ?
N42 C23 1.509(12) . ?
N42 Pd3 2.036(7) . ?
N45 C29 1.482(12) . ?
N45 C18 1.493(12) . ?
N45 C19 1.501(11) . ?
N45 Pd1 2.047(7) . ?
N44 C26 1.474(12) . ?
N44 C27 1.497(12) . ?
N44 C28 1.512(13) . ?
N44 Pd1 2.044(7) . ?
N40 C16 1.470(12) . ?
N40 C17 1.479(11) . ?
N40 C30 1.500(11) . ?
N40 Pd2 2.047(7) . ?
N41 C22 1.488(11) . ?
N41 C21 1.492(11) . ?
N41 C20 1.507(11) . ?
N41 Pd2 2.042(6) . ?
C22 C30 1.478(14) . ?
C24 C31 1.398(16) . ?
C28 C29 1.455(16) . ?
C35 C37 1.528(17) . ?
C36 C37 1.508(15) . ?
C37 O10 1.224(13) . ?
N13 O2 1.216(19) . ?
N13 O1 1.218(14) . ?
N13 O15 1.222(18) . ?
N13 O14 1.27(2) . ?
N15 O7 1.226(12) . ?
N15 O6 1.231(14) . ?
N15 O8 1.237(12) . ?
O30 N25 1.10(2) . ?
O14 O15 1.25(3) . ?
N25 O35 1.20(4) . ?
N25 O21 1.36(3) . ?
O21 O35 1.64(4) . ?
N1 N2 1.359(8) . ?
N1 Pd1 2.043(6) . ?
N2 N3 1.299(9) . ?
N3 N4 1.320(9) . ?
N3 Pd3 2.024(6) . ?
N5 N8 1.344(8) . ?
N5 Pd2 2.054(6) . ?
N6 N7 1.334(8) . ?
N7 N8 1.310(9) . ?
N7 Pd1 2.022(6) . ?
N9 N11 1.301(9) . ?
N10 N12 1.346(9) . ?
N10 Pd3 2.035(6) . ?
N11 N12 1.292(9) . ?
N11 Pd2 2.019(6) . ?

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 C1 N9 109.2(6) . . ?
N10 C1 C2 129.1(6) . . ?
N9 C1 C2 121.5(6) . . ?
C6 C2 C3 119.0(7) 3_756 . ?
C6 C2 C1 122.0(6) 3_756 . ?
C3 C2 C1 118.6(6) . . ?
C8 C3 C2 121.1(6) 2_556 . ?
N4 C4 N1 109.4(6) . . ?
N4 C4 C5 121.9(7) . . ?
N1 C4 C5 128.7(6) . . ?
C6 C5 C9 120.8(7) . 4_755 ?
C6 C5 C4 117.7(6) . . ?
C9 C5 C4 120.9(6) 4_755 . ?
C5 C6 C2 120.3(7) . 3_756 ?
N5 C7 N6 110.2(6) . . ?
N5 C7 C8 128.1(6) . . ?
N6 C7 C8 121.5(6) . . ?
C3 C8 C9 119.7(6) 2_556 . ?
C3 C8 C7 121.4(6) 2_556 . ?
C9 C8 C7 118.2(6) . . ?
C5 C9 C8 119.1(6) 4_755 . ?
C32 N43 C25 108.6(9) . . ?
C32 N43 C31 109.1(9) . . ?
C25 N43 C31 112.5(9) . . ?
C32 N43 Pd3 113.0(7) . . ?
C25 N43 Pd3 108.3(6) . . ?
C31 N43 Pd3 105.4(5) . . ?
C33 N42 C24 112.1(9) . . ?
C33 N42 C23 107.9(7) . . ?
C24 N42 C23 109.0(9) . . ?
C33 N42 Pd3 110.4(6) . . ?
C24 N42 Pd3 105.7(6) . . ?
C23 N42 Pd3 111.8(5) . . ?
C29 N45 C18 107.0(8) . . ?
C29 N45 C19 114.9(8) . . ?
C18 N45 C19 107.0(7) . . ?
C29 N45 Pd1 104.9(6) . . ?
C18 N45 Pd1 114.3(6) . . ?
C19 N45 Pd1 109.1(6) . . ?
C26 N44 C27 108.1(8) . . ?
C26 N44 C28 113.2(8) . . ?
C27 N44 C28 107.1(8) . . ?
C26 N44 Pd1 112.5(5) . . ?
C27 N44 Pd1 110.5(5) . . ?
C28 N44 Pd1 105.3(6) . . ?
C16 N40 C17 108.9(8) . . ?
C16 N40 C30 108.4(7) . . ?
C17 N40 C30 111.9(7) . . ?
C16 N40 Pd2 112.3(5) . . ?
C17 N40 Pd2 110.3(5) . . ?
C30 N40 Pd2 105.1(5) . . ?
C22 N41 C21 107.5(7) . . ?
C22 N41 C20 111.8(7) . . ?
C21 N41 C20 108.0(7) . . ?
C22 N41 Pd2 105.5(5) . . ?
C21 N41 Pd2 113.4(5) . . ?
C20 N41 Pd2 110.6(5) . . ?
C30 C22 N41 109.6(7) . . ?
C31 C24 N42 110.9(9) . . ?
C29 C28 N44 109.5(8) . . ?
C28 C29 N45 109.6(8) . . ?
C22 C30 N40 110.2(7) . . ?
C24 C31 N43 113.2(9) . . ?
O10 C37 C36 121.0(10) . . ?
O10 C37 C35 118.4(11) . . ?
C36 C37 C35 120.4(10) . . ?
O2 N13 O1 122.3(13) . . ?
O2 N13 O15 108.2(14) . . ?
O1 N13 O15 122.4(13) . . ?
O2 N13 O14 114.8(16) . . ?
O1 N13 O14 113.3(15) . . ?
O15 N13 O14 60.1(13) . . ?
O7 N15 O6 120.2(10) . . ?
O7 N15 O8 120.8(9) . . ?
O6 N15 O8 119.0(10) . . ?
O15 O14 N13 58.1(14) . . ?
N13 O15 O14 61.9(14) . . ?
O30 N25 O35 129(3) . . ?
O30 N25 O21 127(3) . . ?
O35 N25 O21 79(3) . . ?
N25 O21 O35 46.1(18) . . ?
N25 O35 O21 55(2) . . ?
C4 N1 N2 106.7(6) . . ?
C4 N1 Pd1 142.1(5) . . ?
N2 N1 Pd1 110.3(4) . . ?
N3 N2 N1 105.9(6) . . ?
N2 N3 N4 113.1(6) . . ?
N2 N3 Pd3 121.3(5) . . ?
N4 N3 Pd3 124.3(5) . . ?
N3 N4 C4 104.9(6) . . ?
C7 N5 N8 107.6(6) . . ?
C7 N5 Pd2 142.9(5) . . ?
N8 N5 Pd2 108.4(4) . . ?
N7 N6 C7 102.9(6) . . ?
N8 N7 N6 113.5(6) . . ?
N8 N7 Pd1 121.4(5) . . ?
N6 N7 Pd1 124.4(5) . . ?
N7 N8 N5 105.7(6) . . ?
N11 N9 C1 103.7(6) . . ?
C1 N10 N12 106.6(6) . . ?
C1 N10 Pd3 141.3(5) . . ?
N12 N10 Pd3 111.6(4) . . ?
N12 N11 N9 114.0(6) . . ?
N12 N11 Pd2 121.2(5) . . ?
N9 N11 Pd2 124.1(5) . . ?
N11 N12 N10 106.5(6) . . ?
N7 Pd1 N1 87.5(2) . . ?
N7 Pd1 N44 178.6(3) . . ?
N1 Pd1 N44 93.6(3) . . ?
N7 Pd1 N45 92.6(3) . . ?
N1 Pd1 N45 175.9(3) . . ?
N44 Pd1 N45 86.2(3) . . ?
N11 Pd2 N41 92.2(3) . . ?
N11 Pd2 N40 178.8(3) . . ?
N41 Pd2 N40 86.8(3) . . ?
N11 Pd2 N5 86.8(2) . . ?
N41 Pd2 N5 172.4(2) . . ?
N40 Pd2 N5 94.3(3) . . ?
N3 Pd3 N10 86.7(2) . . ?
N3 Pd3 N42 179.2(3) . . ?
N10 Pd3 N42 94.0(3) . . ?
N3 Pd3 N43 93.3(3) . . ?
N10 Pd3 N43 175.2(3) . . ?
N42 Pd3 N43 86.0(3) . . ?

_refine_diff_density_max         3.082
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.141

_shelxl_version_number           2013-4


