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

#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_979457

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C300 H204 N24 O54 Pd6 S6'
_chemical_formula_weight         5839.63

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   28.3724(11)
_cell_length_b                   28.3724(11)
_cell_length_c                   59.4801(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     41466(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8928
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9415
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            216733
_diffrn_reflns_av_R_equivalents  0.1453
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         26.50
_reflns_number_total             19130
_reflns_number_gt                10671
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19130
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2398
_refine_ls_wR_factor_gt          0.2240
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.685259(14) 0.661760(14) 0.044931(6) 0.03901(13) Uani 1 1 d . . .
S1 S 1.15657(7) 0.83160(7) 0.00186(3) 0.0828(5) Uani 1 1 d . . .
O1 O 0.44744(13) 0.64477(14) 0.00384(6) 0.0593(9) Uani 1 1 d . . .
O2 O 0.48385(15) 0.73478(16) 0.00078(8) 0.0781(13) Uani 1 1 d . . .
O3 O 0.44933(14) 0.43320(15) 0.07939(6) 0.0660(10) Uani 1 1 d . . .
O4 O 0.48099(17) 0.4336(2) 0.11380(8) 0.120(2) Uani 1 1 d . . .
O5 O 0.68776(17) 0.68039(16) 0.16187(6) 0.0730(11) Uani 1 1 d . . .
O6 O 0.6310(2) 0.59351(17) 0.16605(7) 0.1036(17) Uani 1 1 d . . .
O7 O 0.68764(18) 0.88642(16) 0.09175(7) 0.0744(12) Uani 1 1 d . . .
O8 O 0.6406(2) 0.89772(19) 0.06467(7) 0.0908(15) Uani 1 1 d . . .
O9 O 1.12274(14) 0.78675(14) -0.01382(6) 0.0635(10) Uani 1 1 d . . .
N1 N 0.64782(16) 0.65696(17) 0.01492(6) 0.0487(10) Uani 1 1 d . . .
N2 N 0.65170(18) 0.57899(17) 0.04444(6) 0.0517(10) Uani 1 1 d . . .
N3 N 0.73196(16) 0.66666(16) 0.07167(6) 0.0451(9) Uani 1 1 d . . .
N4 N 0.72800(15) 0.74481(14) 0.04267(7) 0.0437(9) Uani 1 1 d . . .
C1 C 0.6745(2) 0.6550(3) -0.00299(9) 0.0694(18) Uani 1 1 d . . .
H1A H 0.7080 0.6558 -0.0009 0.083 Uiso 1 1 calc R . .
C2 C 0.6540(3) 0.6518(3) -0.02581(10) 0.094(3) Uani 1 1 d . . .
H2A H 0.6739 0.6507 -0.0384 0.113 Uiso 1 1 calc R . .
C3 C 0.6070(3) 0.6506(4) -0.02850(10) 0.095(2) Uani 1 1 d . . .
H3A H 0.5935 0.6491 -0.0432 0.114 Uiso 1 1 calc R . .
C4 C 0.5772(2) 0.6513(2) -0.00998(9) 0.0613(14) Uani 1 1 d . . .
C5 C 0.5265(2) 0.6485(2) -0.01289(9) 0.0607(14) Uani 1 1 d . . .
H5A H 0.5110 0.6447 -0.0274 0.073 Uiso 1 1 calc R . .
C6 C 0.50025(19) 0.6515(2) 0.00600(9) 0.0548(13) Uani 1 1 d . . .
C7 C 0.52118(19) 0.6573(2) 0.02763(9) 0.0502(12) Uani 1 1 d . . .
H7A H 0.5022 0.6605 0.0402 0.060 Uiso 1 1 calc R . .
C8 C 0.57066(17) 0.65850(18) 0.03057(8) 0.0403(10) Uani 1 1 d . . .
H8A H 0.5852 0.6613 0.0452 0.048 Uiso 1 1 calc R . .
C9 C 0.59817(18) 0.6555(2) 0.01186(8) 0.0474(12) Uani 1 1 d . . .
C10 C 0.4450(2) 0.6899(2) 0.00137(10) 0.0572(14) Uani 1 1 d . . .
C11 C 0.38562(17) 0.6761(2) 0.00049(9) 0.0484(12) Uani 1 1 d . . .
C12 C 0.34168(18) 0.62224(18) -0.00003(8) 0.0433(11) Uani 1 1 d . . .
H12 H 0.3478 0.5923 -0.0007 0.052 Uiso 1 1 calc R . .
C13 C 0.6789(3) 0.5603(3) 0.03479(12) 0.089(2) Uani 1 1 d . . .
H13A H 0.7139 0.5859 0.0292 0.107 Uiso 1 1 calc R . .
C14 C 0.6619(3) 0.5062(2) 0.03185(14) 0.105(3) Uani 1 1 d . . .
H14A H 0.6833 0.4954 0.0233 0.126 Uiso 1 1 calc R . .
C15 C 0.6148(3) 0.4686(2) 0.04112(14) 0.099(3) Uani 1 1 d . . .
H15A H 0.6034 0.4310 0.0401 0.119 Uiso 1 1 calc R . .
C16 C 0.5829(2) 0.4862(2) 0.05239(9) 0.0630(15) Uani 1 1 d . . .
C17 C 0.5319(2) 0.4492(2) 0.06237(10) 0.0709(16) Uani 1 1 d . . .
H17A H 0.5189 0.4112 0.0624 0.085 Uiso 1 1 calc R . .
C18 C 0.5024(2) 0.4693(2) 0.07182(9) 0.0540(13) Uani 1 1 d . . .
C19 C 0.5209(2) 0.5242(2) 0.07396(9) 0.0557(13) Uani 1 1 d . . .
H19A H 0.4999 0.5367 0.0817 0.067 Uiso 1 1 calc R . .
C20 C 0.57057(19) 0.5607(2) 0.06467(8) 0.0482(12) Uani 1 1 d . . .
H20A H 0.5834 0.5986 0.0656 0.058 Uiso 1 1 calc R . .
C21 C 0.60257(19) 0.5421(2) 0.05377(8) 0.0475(12) Uani 1 1 d . . .
C22 C 0.4449(2) 0.4207(3) 0.10110(11) 0.0709(17) Uani 1 1 d . . .
C23 C 0.7764(2) 0.6692(3) 0.06620(9) 0.0738(18) Uani 1 1 d . . .
H23A H 0.7835 0.6680 0.0507 0.089 Uiso 1 1 calc R . .
C24 C 0.8145(3) 0.6736(4) 0.08123(12) 0.122(3) Uani 1 1 d . . .
H24A H 0.8467 0.6749 0.0759 0.146 Uiso 1 1 calc R . .
C25 C 0.8074(3) 0.6762(5) 0.10360(13) 0.147(4) Uani 1 1 d . . .
H25A H 0.8334 0.6781 0.1142 0.176 Uiso 1 1 calc R . .
C26 C 0.7586(3) 0.6759(3) 0.11073(9) 0.0772(19) Uani 1 1 d . . .
C27 C 0.7452(3) 0.6758(3) 0.13375(9) 0.089(2) Uani 1 1 d . . .
H27A H 0.7693 0.6776 0.1452 0.107 Uiso 1 1 calc R . .
C28 C 0.6975(2) 0.6732(2) 0.13909(8) 0.0537(14) Uani 1 1 d . . .
C29 C 0.6607(2) 0.6650(2) 0.12342(8) 0.0514(12) Uani 1 1 d . . .
H29A H 0.6268 0.6613 0.1278 0.062 Uiso 1 1 calc R . .
C30 C 0.67068(18) 0.66171(19) 0.10067(7) 0.0443(11) Uani 1 1 d . . .
H30A H 0.6438 0.6555 0.0897 0.053 Uiso 1 1 calc R . .
C31 C 0.7199(2) 0.6676(2) 0.09423(8) 0.0530(13) Uani 1 1 d . . .
C32 C 0.6529(2) 0.6387(2) 0.17307(10) 0.0659(16) Uani 1 1 d . . .
C33 C 0.7662(3) 0.7628(2) 0.02758(11) 0.0799(19) Uani 1 1 d . . .
H33A H 0.7713 0.7375 0.0189 0.096 Uiso 1 1 calc R . .
C34 C 0.8006(3) 0.8193(3) 0.02376(13) 0.100(3) Uani 1 1 d . . .
H34A H 0.8295 0.8321 0.0132 0.120 Uiso 1 1 calc R . .
C35 C 0.7913(3) 0.8542(3) 0.03537(14) 0.105(3) Uani 1 1 d . . .
H35A H 0.8129 0.8921 0.0325 0.126 Uiso 1 1 calc R . .
C36 C 0.7511(3) 0.8364(3) 0.05136(11) 0.0731(17) Uani 1 1 d . . .
C37 C 0.7392(3) 0.8724(2) 0.06399(10) 0.0699(16) Uani 1 1 d . . .
H37A H 0.7608 0.9107 0.0622 0.084 Uiso 1 1 calc R . .
C38 C 0.6970(3) 0.8510(3) 0.07829(10) 0.0717(18) Uani 1 1 d . . .
C39 C 0.6619(2) 0.7956(2) 0.08059(9) 0.0587(14) Uani 1 1 d . . .
H39A H 0.6318 0.7818 0.0906 0.070 Uiso 1 1 calc R . .
C40 C 0.67206(19) 0.7615(2) 0.06784(8) 0.0482(12) Uani 1 1 d . . .
H40A H 0.6471 0.7235 0.0685 0.058 Uiso 1 1 calc R . .
C41 C 0.7167(2) 0.7798(2) 0.05412(8) 0.0527(13) Uani 1 1 d . . .
C42 C 0.6585(3) 0.9057(2) 0.08364(9) 0.0646(16) Uani 1 1 d . . .
C43 C 0.6507(2) 0.9416(2) 0.10022(9) 0.0562(13) Uani 1 1 d . . .
C44 C 0.6692(2) 0.9483(2) 0.12205(10) 0.0608(14) Uani 1 1 d . . .
H44A H 0.6893 0.9317 0.1269 0.073 Uiso 1 1 calc R . .
C45 C 0.6586(2) 0.9790(2) 0.13668(8) 0.0577(14) Uani 1 1 d . . .
C46 C 0.6309(2) 1.0040(2) 0.12978(9) 0.0615(14) Uani 1 1 d . . .
H46A H 0.6247 1.0262 0.1399 0.074 Uiso 1 1 calc R . .
C47 C 0.6115(2) 0.9968(2) 0.10774(9) 0.0554(13) Uani 1 1 d . . .
C48 C 0.6222(2) 0.9661(2) 0.09320(8) 0.0526(13) Uani 1 1 d . . .
H48A H 0.6097 0.9617 0.0781 0.063 Uiso 1 1 calc R . .
C50 C 1.1846(3) 0.8083(3) 0.02024(12) 0.104(3) Uani 1 1 d . . .
H50A H 1.1562 0.7810 0.0300 0.125 Uiso 1 1 calc R . .
H50B H 1.2114 0.8385 0.0295 0.125 Uiso 1 1 calc R . .
H50C H 1.2027 0.7917 0.0121 0.125 Uiso 1 1 calc R . .
C51 C 1.2109(4) 0.8793(3) -0.01122(19) 0.149(4) Uani 1 1 d . . .
H51A H 1.1996 0.8968 -0.0226 0.179 Uiso 1 1 calc R . .
H51B H 1.2302 0.8629 -0.0185 0.179 Uiso 1 1 calc R . .
H51C H 1.2350 0.9066 -0.0003 0.179 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.030(4) . ?
Pd1 N4 2.045(4) . ?
Pd1 N2 2.046(4) . ?
Pd1 N1 2.047(4) . ?
S1 O9 1.480(3) . ?
S1 C51 1.651(9) . ?
S1 C50 1.671(7) . ?
O1 C10 1.325(6) . ?
O1 C6 1.419(5) . ?
O2 C10 1.197(6) . ?
O3 C22 1.328(7) . ?
O3 C18 1.405(6) . ?
O4 C22 1.175(7) . ?
O5 C32 1.284(6) . ?
O5 C28 1.418(6) . ?
O6 C32 1.187(6) . ?
O7 C42 1.291(6) . ?
O7 C38 1.411(6) . ?
O8 C42 1.212(6) . ?
N1 C1 1.323(6) . ?
N1 C9 1.400(6) . ?
N2 C13 1.273(7) . ?
N2 C21 1.374(6) . ?
N3 C23 1.269(6) . ?
N3 C31 1.388(6) . ?
N4 C33 1.300(7) . ?
N4 C41 1.368(6) . ?
C1 C2 1.461(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.326(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(7) . ?
C3 H3A 0.9500 . ?
C4 C9 1.409(7) . ?
C4 C5 1.412(7) . ?
C5 C6 1.373(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(7) . ?
C7 C8 1.398(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(6) . ?
C8 H8A 0.9500 . ?
C10 C11 1.528(6) . ?
C11 C12 1.356(6) 2_665 ?
C11 C12 1.409(6) . ?
C12 C11 1.356(6) 3_565 ?
C12 H12 0.9500 . ?
C13 C14 1.370(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.342(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.402(7) . ?
C15 H15A 0.9500 . ?
C16 C21 1.398(7) . ?
C16 C17 1.425(7) . ?
C17 C18 1.349(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.377(7) . ?
C19 C20 1.380(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.415(6) . ?
C20 H20A 0.9500 . ?
C22 C47 1.518(7) 3_565 ?
C23 C24 1.359(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.353(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.443(9) . ?
C25 H25A 0.9500 . ?
C26 C31 1.402(7) . ?
C26 C27 1.421(8) . ?
C27 C28 1.355(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.332(7) . ?
C29 C30 1.395(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.376(7) . ?
C30 H30A 0.9500 . ?
C32 C45 1.510(7) 14_455 ?
C33 C34 1.418(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.337(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.372(9) . ?
C35 H35A 0.9500 . ?
C36 C41 1.412(8) . ?
C36 C37 1.437(8) . ?
C37 C38 1.340(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.384(8) . ?
C39 C40 1.369(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.371(7) . ?
C40 H40A 0.9500 . ?
C42 C43 1.512(7) . ?
C43 C48 1.368(7) . ?
C43 C44 1.378(7) . ?
C44 C45 1.366(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.360(7) . ?
C45 C32 1.510(7) 15 ?
C46 C47 1.396(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.365(7) . ?
C47 C22 1.518(7) 2_665 ?
C48 H48A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 N4 88.96(16) . . ?
N3 Pd1 N2 90.18(16) . . ?
N4 Pd1 N2 171.47(15) . . ?
N3 Pd1 N1 170.84(14) . . ?
N4 Pd1 N1 90.48(17) . . ?
N2 Pd1 N1 89.02(17) . . ?
O9 S1 C51 110.3(4) . . ?
O9 S1 C50 107.7(3) . . ?
C51 S1 C50 101.5(5) . . ?
C10 O1 C6 116.2(4) . . ?
C22 O3 C18 115.5(4) . . ?
C32 O5 C28 118.6(4) . . ?
C42 O7 C38 118.6(4) . . ?
C1 N1 C9 118.8(4) . . ?
C1 N1 Pd1 114.6(3) . . ?
C9 N1 Pd1 126.6(3) . . ?
C13 N2 C21 117.4(5) . . ?
C13 N2 Pd1 117.0(4) . . ?
C21 N2 Pd1 125.5(3) . . ?
C23 N3 C31 119.6(4) . . ?
C23 N3 Pd1 113.5(3) . . ?
C31 N3 Pd1 126.9(3) . . ?
C33 N4 C41 120.8(4) . . ?
C33 N4 Pd1 113.3(3) . . ?
C41 N4 Pd1 125.8(3) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C9 119.7(5) . . ?
C3 C4 C5 120.7(5) . . ?
C9 C4 C5 119.6(5) . . ?
C6 C5 C4 117.7(5) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
C5 C6 C7 123.5(4) . . ?
C5 C6 O1 119.1(5) . . ?
C7 C6 O1 117.3(5) . . ?
C6 C7 C8 118.8(5) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 N1 118.9(4) . . ?
C8 C9 C4 121.2(4) . . ?
N1 C9 C4 119.9(4) . . ?
O2 C10 O1 124.5(5) . . ?
O2 C10 C11 125.6(5) . . ?
O1 C10 C11 109.8(4) . . ?
C12 C11 C12 121.7(4) 2_665 . ?
C12 C11 C10 115.4(4) 2_665 . ?
C12 C11 C10 122.9(4) . . ?
C11 C12 C11 118.2(4) 3_565 . ?
C11 C12 H12 120.9 3_565 . ?
C11 C12 H12 120.9 . . ?
N2 C13 C14 125.3(6) . . ?
N2 C13 H13A 117.3 . . ?
C14 C13 H13A 117.3 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 118.6(5) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
C21 C16 C15 118.0(5) . . ?
C21 C16 C17 119.5(5) . . ?
C15 C16 C17 122.5(5) . . ?
C18 C17 C16 118.7(6) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C17 C18 C19 123.3(5) . . ?
C17 C18 O3 119.3(5) . . ?
C19 C18 O3 117.4(5) . . ?
C18 C19 C20 118.8(5) . . ?
C18 C19 H19A 120.6 . . ?
C20 C19 H19A 120.6 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
N2 C21 C16 121.2(4) . . ?
N2 C21 C20 119.8(5) . . ?
C16 C21 C20 119.0(4) . . ?
O4 C22 O3 126.2(5) . . ?
O4 C22 C47 123.8(6) . 3_565 ?
O3 C22 C47 110.0(5) . 3_565 ?
N3 C23 C24 123.9(6) . . ?
N3 C23 H23A 118.0 . . ?
C24 C23 H23A 118.0 . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 117.2(6) . . ?
C24 C25 H25A 121.4 . . ?
C26 C25 H25A 121.4 . . ?
C31 C26 C27 119.1(5) . . ?
C31 C26 C25 117.6(5) . . ?
C27 C26 C25 122.6(6) . . ?
C28 C27 C26 119.1(6) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C29 C28 C27 121.4(5) . . ?
C29 C28 O5 120.1(5) . . ?
C27 C28 O5 118.5(5) . . ?
C28 C29 C30 121.5(5) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C30 C31 N3 120.8(4) . . ?
C30 C31 C26 119.2(4) . . ?
N3 C31 C26 120.0(5) . . ?
O6 C32 O5 124.0(6) . . ?
O6 C32 C45 124.0(5) . 14_455 ?
O5 C32 C45 111.9(5) . 14_455 ?
N4 C33 C34 121.4(5) . . ?
N4 C33 H33A 119.3 . . ?
C34 C33 H33A 119.3 . . ?
C35 C34 C33 118.5(6) . . ?
C35 C34 H34A 120.8 . . ?
C33 C34 H34A 120.8 . . ?
C34 C35 C36 121.4(7) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C41 118.3(5) . . ?
C35 C36 C37 123.2(6) . . ?
C41 C36 C37 118.3(6) . . ?
C38 C37 C36 118.9(6) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
C37 C38 C39 123.4(5) . . ?
C37 C38 O7 118.7(6) . . ?
C39 C38 O7 117.8(6) . . ?
C40 C39 C38 117.4(5) . . ?
C40 C39 H39A 121.3 . . ?
C38 C39 H39A 121.3 . . ?
C39 C40 C41 122.9(5) . . ?
C39 C40 H40A 118.5 . . ?
C41 C40 H40A 118.5 . . ?
N4 C41 C40 121.9(5) . . ?
N4 C41 C36 119.2(5) . . ?
C40 C41 C36 118.8(5) . . ?
O8 C42 O7 124.5(5) . . ?
O8 C42 C43 123.0(5) . . ?
O7 C42 C43 112.5(4) . . ?
C48 C43 C44 119.9(5) . . ?
C48 C43 C42 117.8(5) . . ?
C44 C43 C42 122.2(5) . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 C32 121.4(5) . 15 ?
C44 C45 C32 118.0(5) . 15 ?
C45 C46 C47 119.7(5) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C48 C47 C46 119.4(5) . . ?
C48 C47 C22 123.0(5) . 2_665 ?
C46 C47 C22 117.6(5) . 2_665 ?
C47 C48 C43 120.5(5) . . ?
C47 C48 H48A 119.8 . . ?
C43 C48 H48A 119.8 . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S1 C51 H51A 109.5 . . ?
S1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
S1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.208
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.107
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.022 -0.035 -0.002 26035 10461 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 979457'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_979458

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C288 H192 N48 O24 Pd6'
_chemical_formula_weight         5347.30

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'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   45.1264(7)
_cell_length_b                   45.1264(7)
_cell_length_c                   27.6353(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     48736.7(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      23.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8172
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9374
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            268667
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         26.49
_reflns_number_total             22462
_reflns_number_gt                10256
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22462
_refine_ls_number_parameters     874
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.258330(6) 0.129156(6) 0.741684(9) 0.05056(10) Uani 1 1 d . . .
O1 O 0.28590(13) 0.09937(13) 1.02716(16) 0.0785(15) Uani 0.50 1 d P A 1
O2 O 0.21036(12) 0.26152(13) 0.87656(18) 0.0815(15) Uani 0.50 1 d P . 1
O3 O 0.07709(11) 0.08230(12) 0.61029(19) 0.0780(15) Uani 0.50 1 d P B 1
O4 O 0.15228(12) -0.08031(11) 0.76039(17) 0.0784(15) Uani 0.50 1 d P C 1
O1' O 0.28579(13) 0.18645(13) 1.02726(16) 0.0797(15) Uani 0.50 1 d P D 2
O2' O 0.15233(12) 0.23241(13) 0.76056(17) 0.0807(15) Uani 0.50 1 d P . 2
O3' O 0.07711(11) -0.00493(12) 0.61027(19) 0.0799(15) Uani 0.50 1 d P E 2
O4' O 0.21082(12) -0.05124(12) 0.87644(18) 0.0825(16) Uani 0.50 1 d P F 2
N2 N 0.26001(7) 0.12990(8) 0.99071(10) 0.0734(8) Uani 1 1 d . . .
H2A H 0.2502 0.1417 0.9967 0.088 Uiso 0.50 1 calc PR G 1
H2B H 0.2507 0.1084 0.9970 0.088 Uiso 0.50 1 calc PR G 2
N4 N 0.17642(7) 0.21352(7) 0.82339(11) 0.0709(8) Uani 1 1 d . . .
H4A H 0.1568 0.2020 0.8095 0.085 Uiso 0.50 1 calc PR H 1
H4B H 0.1793 0.2131 0.8541 0.085 Uiso 0.50 1 calc PR H 2
N6 N 0.09287(7) 0.04632(8) 0.65654(10) 0.0726(8) Uani 1 1 d . . .
H6A H 0.0856 0.0260 0.6673 0.087 Uiso 0.50 1 calc PR I 1
H6B H 0.0857 0.0594 0.6675 0.087 Uiso 0.50 1 calc PR I 2
N8 N 0.17634(7) -0.03713(7) 0.82341(11) 0.0731(9) Uani 1 1 d . . .
H8C H 0.1788 -0.0339 0.8542 0.088 Uiso 0.50 1 calc PR J 1
H8D H 0.1567 -0.0453 0.8096 0.088 Uiso 0.50 1 calc PR J 2
N1 N 0.28512(13) 0.12044(12) 0.7935(2) 0.0496(14) Uani 0.50 1 d PD K 1
N3 N 0.27369(13) 0.17636(13) 0.77045(16) 0.0474(13) Uani 0.50 1 d PD K 1
N5 N 0.23261(13) 0.13841(14) 0.68821(19) 0.0477(14) Uani 0.50 1 d PD K 1
N7 N 0.24429(12) 0.08225(14) 0.7114(2) 0.0496(14) Uani 0.50 1 d PD K 1
N1' N 0.28505(14) 0.16443(13) 0.7939(2) 0.0505(14) Uani 0.50 1 d PD K 2
N3' N 0.24395(12) 0.16150(14) 0.71172(18) 0.0498(14) Uani 0.50 1 d PD K 2
N5' N 0.23269(13) 0.09417(12) 0.68873(19) 0.0490(14) Uani 0.50 1 d PD K 2
N7' N 0.27358(13) 0.09705(14) 0.77036(16) 0.0489(14) Uani 0.50 1 d PD K 2
C1 C 0.30983(10) 0.11368(9) 0.77270(13) 0.0891(13) Uani 1 1 d D . .
H1A H 0.3120 0.1108 0.7398 0.107 Uiso 0.50 1 calc PR K 1
H1B H 0.3247 0.1366 0.7656 0.107 Uiso 0.50 1 calc PR K 2
C7 C 0.24696(9) 0.12336(10) 0.90721(14) 0.0687(11) Uani 1 1 d D . .
H7A H 0.2260 0.1203 0.9174 0.082 Uiso 0.50 1 calc PR L 1
H7B H 0.2261 0.1052 0.9172 0.082 Uiso 0.50 1 calc PR L 2
C8 C 0.25284(8) 0.12644(8) 0.85996(12) 0.0493(8) Uani 1 1 d D K .
H8A H 0.2395 0.1309 0.8388 0.059 Uiso 0.50 1 calc PR M 1
H8B H 0.2394 0.1088 0.8386 0.059 Uiso 0.50 1 calc PR M 2
C2 C 0.33251(18) 0.1117(2) 0.8125(3) 0.076(2) Uani 0.50 1 d PD K 1
H2 H 0.3501 0.1079 0.8031 0.091 Uiso 0.50 1 calc PR K 1
C3 C 0.32856(18) 0.11527(18) 0.8614(3) 0.075(2) Uani 0.50 1 d PD K 1
H3 H 0.3440 0.1150 0.8835 0.090 Uiso 0.50 1 calc PR K 1
C4 C 0.30141(17) 0.11924(16) 0.8777(2) 0.0570(18) Uani 0.50 1 d PD K 1
C5 C 0.29517(18) 0.12086(15) 0.9267(2) 0.0610(19) Uani 0.50 1 d PD K 1
H5 H 0.3097 0.1197 0.9496 0.073 Uiso 0.50 1 calc PR K 1
C6 C 0.2682(3) 0.1242(3) 0.9418(4) 0.066(3) Uani 0.50 1 d PD K 1
C9 C 0.27961(17) 0.12279(15) 0.8438(2) 0.0541(17) Uani 0.50 1 d PD K 1
C10 C 0.26985(17) 0.11383(18) 1.0287(3) 0.0587(19) Uani 0.50 1 d P A 1
C2' C 0.33180(19) 0.2202(2) 0.8112(3) 0.073(2) Uani 0.50 1 d PD K 2
H2' H 0.3491 0.2416 0.8012 0.087 Uiso 0.50 1 calc PR K 2
C3' C 0.32899(17) 0.21372(17) 0.8611(3) 0.077(2) Uani 0.50 1 d PD K 2
H3' H 0.3447 0.2296 0.8827 0.093 Uiso 0.50 1 calc PR K 2
C4' C 0.30105(16) 0.18180(17) 0.8777(2) 0.0541(17) Uani 0.50 1 d PD K 2
C5' C 0.29562(19) 0.17448(19) 0.9259(3) 0.067(2) Uani 0.50 1 d PD K 2
H5' H 0.3104 0.1901 0.9487 0.081 Uiso 0.50 1 calc PR K 2
C6' C 0.2674(3) 0.1431(2) 0.9412(4) 0.062(3) Uani 0.50 1 d PD K 2
C9' C 0.28000(17) 0.15722(17) 0.8440(2) 0.0531(17) Uani 0.50 1 d PD K 2
C10' C 0.26956(18) 0.1558(2) 1.0290(3) 0.063(2) Uani 0.50 1 d P D 2
C13 C 0.30987(10) 0.19624(11) 0.77273(13) 0.0876(12) Uani 1 1 d D . .
H13A H 0.3249 0.1883 0.7656 0.105 Uiso 0.50 1 calc PR K 1
H13B H 0.3120 0.2012 0.7398 0.105 Uiso 0.50 1 calc PR K 2
C19 C 0.19561(9) 0.17496(10) 0.80431(14) 0.0710(11) Uani 1 1 d D . .
H19A H 0.1733 0.1581 0.8114 0.085 Uiso 0.50 1 calc PR N 1
H19B H 0.1832 0.1633 0.8316 0.085 Uiso 0.50 1 calc PR N 2
C20 C 0.21550(8) 0.16410(8) 0.78452(11) 0.0504(8) Uani 1 1 d D K .
H20A H 0.2063 0.1422 0.7716 0.061 Uiso 0.50 1 calc PR O 1
H20B H 0.2213 0.1498 0.8012 0.061 Uiso 0.50 1 calc PR O 2
C14 C 0.3205(2) 0.2327(2) 0.7887(3) 0.075(2) Uani 0.50 1 d PD K 1
H14 H 0.3438 0.2483 0.7913 0.090 Uiso 0.50 1 calc PR K 1
C15 C 0.29831(19) 0.24420(18) 0.7994(3) 0.080(2) Uani 0.50 1 d PD K 1
H15 H 0.3066 0.2672 0.8061 0.097 Uiso 0.50 1 calc PR K 1
C16 C 0.26270(16) 0.22076(17) 0.8003(2) 0.0546(18) Uani 0.50 1 d PD K 1
C17 C 0.23938(19) 0.23056(17) 0.8138(2) 0.0645(19) Uani 0.50 1 d PD K 1
H17 H 0.2472 0.2532 0.8222 0.077 Uiso 0.50 1 calc PR K 1
C18 C 0.2039(2) 0.2070(3) 0.8151(4) 0.061(3) Uani 0.50 1 d PD K 1
C21 C 0.25029(16) 0.18690(17) 0.7841(2) 0.0522(17) Uani 0.50 1 d PD K 1
C22 C 0.18420(19) 0.24110(18) 0.8572(3) 0.0611(19) Uani 0.50 1 d P . 1
C14' C 0.2477(2) 0.1959(2) 0.6434(3) 0.075(2) Uani 0.50 1 d PD K 2
H14' H 0.2538 0.2027 0.6115 0.090 Uiso 0.50 1 calc PR K 2
C15' C 0.2330(2) 0.21139(18) 0.6693(3) 0.080(2) Uani 0.50 1 d PD K 2
H15' H 0.2314 0.2294 0.6559 0.097 Uiso 0.50 1 calc PR K 2
C16' C 0.22051(16) 0.19957(17) 0.7162(2) 0.0564(18) Uani 0.50 1 d PD K 2
C17' C 0.20363(17) 0.21257(16) 0.7431(3) 0.0618(19) Uani 0.50 1 d PD K 2
H17' H 0.2003 0.2296 0.7298 0.074 Uiso 0.50 1 calc PR K 2
C18' C 0.1917(3) 0.2010(3) 0.7888(3) 0.066(3) Uani 0.50 1 d PD K 2
C21' C 0.22686(16) 0.17504(17) 0.7385(2) 0.0549(17) Uani 0.50 1 d PD K 2
C22' C 0.15579(18) 0.22685(17) 0.8021(3) 0.0613(19) Uani 0.50 1 d P . 2
C25 C 0.25471(9) 0.16871(10) 0.66253(14) 0.0872(12) Uani 1 1 d D . .
H25A H 0.2773 0.1839 0.6708 0.105 Uiso 0.50 1 calc PR K 1
H25B H 0.2645 0.1582 0.6450 0.105 Uiso 0.50 1 calc PR K 2
C31 C 0.14426(9) 0.07210(10) 0.70147(13) 0.0694(10) Uani 1 1 d D . .
H31A H 0.1306 0.0576 0.7260 0.083 Uiso 0.50 1 calc PR P 1
H31B H 0.1307 0.0730 0.7261 0.083 Uiso 0.50 1 calc PR P 2
C32 C 0.17777(9) 0.08887(8) 0.70943(12) 0.0516(8) Uani 1 1 d D K .
H32A H 0.1875 0.0828 0.7344 0.062 Uiso 0.50 1 calc PR Q 1
H32B H 0.1874 0.1047 0.7344 0.062 Uiso 0.50 1 calc PR Q 2
C26 C 0.2363(2) 0.1729(2) 0.6197(3) 0.074(2) Uani 0.50 1 d PD K 1
H26 H 0.2486 0.1919 0.6000 0.089 Uiso 0.50 1 calc PR K 1
C27 C 0.2023(2) 0.15062(19) 0.6075(3) 0.083(2) Uani 0.50 1 d PD K 1
H27 H 0.1930 0.1538 0.5793 0.100 Uiso 0.50 1 calc PR K 1
C28 C 0.18199(16) 0.12251(17) 0.6393(2) 0.0560(18) Uani 0.50 1 d PD K 1
C29 C 0.14745(18) 0.10065(18) 0.6306(2) 0.0639(19) Uani 0.50 1 d PD K 1
H29 H 0.1372 0.1040 0.6035 0.077 Uiso 0.50 1 calc PR K 1
C30 C 0.1281(2) 0.0738(2) 0.6621(4) 0.063(3) Uani 0.50 1 d PD K 1
C33 C 0.19755(17) 0.11597(17) 0.6786(2) 0.0528(17) Uani 0.50 1 d PD K 1
C34 C 0.07081(18) 0.0566(2) 0.6307(3) 0.065(2) Uani 0.50 1 d P B 1
C26' C 0.2360(2) 0.0637(2) 0.6192(3) 0.073(2) Uani 0.50 1 d PD K 2
H26' H 0.2482 0.0571 0.5991 0.088 Uiso 0.50 1 calc PR K 2
C27' C 0.2023(2) 0.05231(19) 0.6075(2) 0.079(2) Uani 0.50 1 d PD K 2
H27' H 0.1931 0.0400 0.5792 0.095 Uiso 0.50 1 calc PR K 2
C28' C 0.18200(16) 0.05940(17) 0.6388(2) 0.0570(18) Uani 0.50 1 d PD K 2
C29' C 0.14769(19) 0.04716(16) 0.6308(2) 0.065(2) Uani 0.50 1 d PD K 2
H29' H 0.1374 0.0338 0.6036 0.078 Uiso 0.50 1 calc PR K 2
C30' C 0.1279(2) 0.0542(2) 0.6625(4) 0.058(2) Uani 0.50 1 d PD K 2
C33' C 0.19773(18) 0.08168(16) 0.6790(2) 0.0526(17) Uani 0.50 1 d PD K 2
C34' C 0.07063(18) 0.0148(2) 0.6309(2) 0.063(2) Uani 0.50 1 d P E 2
C37 C 0.25484(9) 0.08618(10) 0.66267(14) 0.0862(12) Uani 1 1 d D . .
H37A H 0.2645 0.1066 0.6453 0.103 Uiso 0.50 1 calc PR K 1
H37B H 0.2775 0.0935 0.6708 0.103 Uiso 0.50 1 calc PR K 2
C43 C 0.19557(9) 0.02048(10) 0.80428(14) 0.0682(10) Uani 1 1 d D . .
H43A H 0.1834 0.0198 0.8319 0.082 Uiso 0.50 1 calc PR R 1
H43B H 0.1731 0.0146 0.8114 0.082 Uiso 0.50 1 calc PR R 2
C44 C 0.21532(8) 0.05139(8) 0.78451(11) 0.0513(8) Uani 1 1 d D K .
H44A H 0.2206 0.0714 0.8010 0.062 Uiso 0.50 1 calc PR S 1
H44B H 0.2062 0.0642 0.7716 0.062 Uiso 0.50 1 calc PR S 2
C38 C 0.24796(19) 0.0521(2) 0.6431(3) 0.079(2) Uani 0.50 1 d PD K 1
H38 H 0.2542 0.0516 0.6112 0.094 Uiso 0.50 1 calc PR K 1
C39 C 0.2330(2) 0.0214(2) 0.6687(3) 0.078(2) Uani 0.50 1 d PD K 1
H39 H 0.2314 0.0018 0.6550 0.093 Uiso 0.50 1 calc PR K 1
C40 C 0.22038(15) 0.02048(18) 0.7161(2) 0.0561(18) Uani 0.50 1 d PD K 1
C41 C 0.20350(17) -0.00921(18) 0.7426(3) 0.0648(19) Uani 0.50 1 d PD K 1
H41 H 0.2002 -0.0296 0.7293 0.078 Uiso 0.50 1 calc PR K 1
C42 C 0.1913(3) -0.0094(3) 0.7888(3) 0.066(3) Uani 0.50 1 d PD K 1
C45 C 0.22739(16) 0.05192(18) 0.7384(2) 0.0537(17) Uani 0.50 1 d PD K 1
C46 C 0.15655(19) -0.07117(19) 0.8014(3) 0.065(2) Uani 0.50 1 d P C 1
C38' C 0.3207(2) 0.0880(2) 0.7887(3) 0.076(2) Uani 0.50 1 d PD K 2
H38' H 0.3440 0.0958 0.7911 0.091 Uiso 0.50 1 calc PR K 2
C39' C 0.2982(2) 0.0539(2) 0.7998(3) 0.081(2) Uani 0.50 1 d PD K 2
H39' H 0.3065 0.0392 0.8068 0.097 Uiso 0.50 1 calc PR K 2
C40' C 0.26280(17) 0.04185(17) 0.8004(2) 0.0566(18) Uani 0.50 1 d PD K 2
C41' C 0.2394(2) 0.00904(19) 0.8141(2) 0.066(2) Uani 0.50 1 d PD K 2
H41' H 0.2472 -0.0058 0.8232 0.080 Uiso 0.50 1 calc PR K 2
C42' C 0.2045(2) -0.0026(2) 0.8148(3) 0.057(2) Uani 0.50 1 d PD K 2
C45' C 0.25006(17) 0.06308(17) 0.7845(2) 0.0512(17) Uani 0.50 1 d PD K 2
C46' C 0.18440(19) -0.05670(18) 0.8576(3) 0.064(2) Uani 0.50 1 d P F 2
C11 C 0.25453(10) 0.11258(18) 1.08240(19) 0.0932(14) Uani 1 1 d DU . .
H11 H 0.2610 0.1055 1.0547 0.112 Uiso 0.50 1 calc PR K 2
C12 C 0.25477(10) 0.14192(15) 1.08264(19) 0.0916(15) Uani 1 1 d DU D .
H12 H 0.2618 0.1557 1.0552 0.110 Uiso 0.50 1 calc PR T 1
C23 C 0.24503(12) 0.09290(11) 1.1221(3) 0.0900(14) Uani 1 1 d DU K .
H23 H 0.2454 0.0725 1.1218 0.108 Uiso 0.50 1 calc PR U 2
C24 C 0.23505(11) 0.10202(15) 1.16167(19) 0.0945(15) Uani 1 1 d DU . .
H24 H 0.2282 0.0881 1.1890 0.113 Uiso 0.50 1 calc PR K 1
C35 C 0.02967(15) 0.02957(15) 0.63256(14) 0.0909(14) Uani 1 1 d U . .
H35 H 0.0502 0.0502 0.6317 0.109 Uiso 0.50 1 calc PR K 2
C36 C 0.02984(15) 0.0004(2) 0.63316(14) 0.0922(14) Uani 1 1 d U . .
H36 H 0.0505 0.0005 0.6340 0.111 Uiso 0.50 1 calc PR V 1
C47 C 0.23496(10) 0.13248(17) 1.16155(19) 0.0934(14) Uani 1 1 d DU . .
H47 H 0.2279 0.1393 1.1889 0.112 Uiso 0.50 1 calc PR W 2
C48 C 0.24489(12) 0.15202(11) 1.1225(3) 0.0910(14) Uani 1 1 d DU . .
H48 H 0.2451 0.1727 1.1225 0.109 Uiso 0.50 1 calc PR K 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.035(5) . ?
Pd1 N5' 2.036(5) . ?
Pd1 N1' 2.038(5) . ?
Pd1 N3 2.043(5) . ?
Pd1 N3' 2.045(5) . ?
Pd1 N5 2.047(5) . ?
Pd1 N7' 2.049(5) . ?
Pd1 N7 2.059(5) . ?
O1 C10 1.193(7) . ?
O2 C22 1.201(7) . ?
O3 C34 1.190(7) . ?
O4 C46 1.189(7) . ?
O1' C10' 1.200(7) . ?
O2' C22' 1.202(7) . ?
O3' C34' 1.209(7) . ?
O4' C46' 1.208(7) . ?
N2 C6 1.457(10) . ?
N2 C6' 1.462(11) . ?
N2 C10 1.465(7) . ?
N2 C10' 1.472(8) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N4 C18 1.428(10) . ?
N4 C18' 1.449(10) . ?
N4 C22 1.452(7) . ?
N4 C22' 1.461(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N6 C30' 1.446(9) . ?
N6 C34' 1.452(7) . ?
N6 C30 1.456(10) . ?
N6 C34 1.475(8) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N8 C42 1.446(10) . ?
N8 C42' 1.455(9) . ?
N8 C46' 1.458(8) . ?
N8 C46 1.468(8) . ?
N8 H8C 0.8600 . ?
N8 H8D 0.8600 . ?
N1 C1 1.417(6) . ?
N1 C9 1.425(8) . ?
N3 C21 1.409(7) . ?
N3 C13 1.418(6) . ?
N5 C33 1.413(7) . ?
N5 C25 1.416(6) . ?
N7 C45 1.403(8) . ?
N7 C37 1.410(6) . ?
N1' C9' 1.415(8) . ?
N1' C13 1.432(6) . ?
N3' C21' 1.410(8) . ?
N3' C25 1.426(6) . ?
N5' C33' 1.410(8) . ?
N5' C37 1.417(6) . ?
N7' C45' 1.415(8) . ?
N7' C1 1.420(6) . ?
C1 C38' 1.531(8) . ?
C1 C2 1.534(8) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C7 C6' 1.308(11) . ?
C7 C8 1.326(4) . ?
C7 C6 1.342(10) . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C8 C9 1.373(7) . ?
C8 C9' 1.387(7) . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?
C2 C3 1.383(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(8) . ?
C4 C9 1.424(8) . ?
C5 C6 1.364(10) . ?
C5 H5 0.9300 . ?
C10 C11 1.627(8) . ?
C2' C3' 1.401(10) . ?
C2' C13 1.486(8) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.436(8) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.365(8) . ?
C4' C9' 1.395(8) . ?
C5' C6' 1.414(11) . ?
C5' H5' 0.9300 . ?
C10' C12 1.618(8) . ?
C13 C14 1.530(8) . ?
C13 H13A 0.9300 . ?
C13 H13B 0.9300 . ?
C19 C18 1.333(10) . ?
C19 C20 1.336(4) . ?
C19 C18' 1.342(10) . ?
C19 H19A 0.9300 . ?
C19 H19B 0.9300 . ?
C20 C21' 1.367(7) . ?
C20 C21 1.381(6) . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C14 C15 1.370(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.415(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(8) . ?
C16 C21 1.412(8) . ?
C17 C18 1.413(11) . ?
C17 H17 0.9300 . ?
C22 C23 1.646(8) 12_557 ?
C14' C15' 1.382(10) . ?
C14' C25 1.506(8) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.409(9) . ?
C15' H15' 0.9300 . ?
C16' C17' 1.387(8) . ?
C16' C21' 1.415(8) . ?
C17' C18' 1.370(10) . ?
C17' H17' 0.9300 . ?
C22' C24 1.604(8) 12_557 ?
C25 C26 1.512(8) . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?
C31 C30' 1.326(9) . ?
C31 C32 1.328(4) . ?
C31 C30 1.333(10) . ?
C31 H31A 0.9300 . ?
C31 H31B 0.9300 . ?
C32 C33' 1.384(7) . ?
C32 C33 1.388(7) . ?
C32 H32A 0.9300 . ?
C32 H32B 0.9300 . ?
C26 C27 1.391(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.435(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(8) . ?
C28 C33 1.403(8) . ?
C29 C30 1.388(10) . ?
C29 H29 0.9300 . ?
C34 C35 1.634(8) . ?
C26' C27' 1.378(9) . ?
C26' C37 1.527(8) . ?
C26' H26' 0.9300 . ?
C27' C28' 1.408(9) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.377(8) . ?
C28' C33' 1.427(8) . ?
C29' C30' 1.397(10) . ?
C29' H29' 0.9300 . ?
C34' C36 1.618(8) . ?
C37 C38 1.507(9) . ?
C37 H37A 0.9300 . ?
C37 H37B 0.9300 . ?
C43 C42' 1.324(9) . ?
C43 C42 1.336(10) . ?
C43 C44 1.340(4) . ?
C43 H43A 0.9300 . ?
C43 H43B 0.9300 . ?
C44 C45 1.381(7) . ?
C44 C45' 1.382(7) . ?
C44 H44A 0.9300 . ?
C44 H44B 0.9300 . ?
C38 C39 1.395(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.422(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(8) . ?
C40 C45 1.429(8) . ?
C41 C42 1.386(10) . ?
C41 H41 0.9300 . ?
C46 C47 1.640(8) 11_557 ?
C38' C39' 1.390(10) . ?
C38' H38' 0.9300 . ?
C39' C40' 1.407(9) . ?
C39' H39' 0.9300 . ?
C40' C41' 1.374(8) . ?
C40' C45' 1.411(8) . ?
C41' C42' 1.390(10) . ?
C41' H41' 0.9300 . ?
C46' C48 1.648(8) 11_557 ?
C11 C12 1.319(6) . ?
C11 C23 1.340(6) . ?
C11 H11 0.9300 . ?
C12 C48 1.350(6) . ?
C12 H12 0.9300 . ?
C23 C24 1.325(6) . ?
C23 C22 1.646(8) 11_557 ?
C23 H23 0.9300 . ?
C24 C47 1.377(6) . ?
C24 C22' 1.604(8) 11_557 ?
C24 H24 0.9300 . ?
C35 C36 1.320(4) . ?
C35 C36 1.355(5) 2 ?
C35 H35 0.9300 . ?
C36 C35 1.354(5) 3 ?
C36 H36 0.9300 . ?
C47 C48 1.322(6) . ?
C47 C46 1.640(8) 12_557 ?
C47 H47 0.9300 . ?
C48 C46' 1.648(8) 12_557 ?
C48 H48 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N5' 121.2(2) . . ?
N1 Pd1 N1' 58.4(2) . . ?
N5' Pd1 N1' 178.7(2) . . ?
N1 Pd1 N3 90.2(2) . . ?
N5' Pd1 N3 148.5(2) . . ?
N1' Pd1 N3 31.79(15) . . ?
N1 Pd1 N3' 148.6(2) . . ?
N5' Pd1 N3' 90.1(2) . . ?
N1' Pd1 N3' 90.2(2) . . ?
N3 Pd1 N3' 58.4(2) . . ?
N1 Pd1 N5 178.3(2) . . ?
N5' Pd1 N5 58.6(2) . . ?
N1' Pd1 N5 121.8(2) . . ?
N3 Pd1 N5 90.0(2) . . ?
N3' Pd1 N5 31.53(15) . . ?
N1 Pd1 N7' 31.70(15) . . ?
N5' Pd1 N7' 89.5(2) . . ?
N1' Pd1 N7' 90.1(2) . . ?
N3 Pd1 N7' 121.9(2) . . ?
N3' Pd1 N7' 178.6(2) . . ?
N5 Pd1 N7' 148.1(2) . . ?
N1 Pd1 N7 89.7(2) . . ?
N5' Pd1 N7 31.51(15) . . ?
N1' Pd1 N7 148.1(2) . . ?
N3 Pd1 N7 178.2(2) . . ?
N3' Pd1 N7 121.6(2) . . ?
N5 Pd1 N7 90.1(2) . . ?
N7' Pd1 N7 58.0(2) . . ?
C6 N2 C6' 34.9(3) . . ?
C6 N2 C10 114.1(5) . . ?
C6' N2 C10 143.9(6) . . ?
C6 N2 C10' 143.9(6) . . ?
C6' N2 C10' 115.5(5) . . ?
C10 N2 C10' 80.7(4) . . ?
C6 N2 H2A 122.9 . . ?
C6' N2 H2A 90.7 . . ?
C10 N2 H2A 122.9 . . ?
C10' N2 H2A 53.6 . . ?
C6 N2 H2B 90.7 . . ?
C6' N2 H2B 122.2 . . ?
C10 N2 H2B 52.8 . . ?
C10' N2 H2B 122.2 . . ?
H2A N2 H2B 123.0 . . ?
C18 N4 C18' 35.1(4) . . ?
C18 N4 C22 114.7(5) . . ?
C18' N4 C22 143.2(6) . . ?
C18 N4 C22' 144.9(6) . . ?
C18' N4 C22' 114.9(5) . . ?
C22 N4 C22' 80.6(4) . . ?
C18 N4 H4A 122.7 . . ?
C18' N4 H4A 90.9 . . ?
C22 N4 H4A 122.7 . . ?
C22' N4 H4A 52.7 . . ?
C18 N4 H4B 90.0 . . ?
C18' N4 H4B 122.5 . . ?
C22 N4 H4B 53.7 . . ?
C22' N4 H4B 122.5 . . ?
H4A N4 H4B 123.3 . . ?
C30' N6 C34' 115.6(5) . . ?
C30' N6 C30 35.3(3) . . ?
C34' N6 C30 144.3(6) . . ?
C30' N6 C34 143.5(6) . . ?
C34' N6 C34 80.0(4) . . ?
C30 N6 C34 113.8(5) . . ?
C30' N6 H6A 90.6 . . ?
C34' N6 H6A 54.2 . . ?
C30 N6 H6A 123.1 . . ?
C34 N6 H6A 123.1 . . ?
C30' N6 H6B 122.2 . . ?
C34' N6 H6B 122.2 . . ?
C30 N6 H6B 90.2 . . ?
C34 N6 H6B 53.7 . . ?
H6A N6 H6B 122.6 . . ?
C42 N8 C42' 35.5(3) . . ?
C42 N8 C46' 143.3(6) . . ?
C42' N8 C46' 113.9(5) . . ?
C42 N8 C46 114.0(5) . . ?
C42' N8 C46 143.2(5) . . ?
C46' N8 C46 80.8(4) . . ?
C42 N8 H8C 123.0 . . ?
C42' N8 H8C 90.7 . . ?
C46' N8 H8C 53.9 . . ?
C46 N8 H8C 123.0 . . ?
C42 N8 H8D 90.7 . . ?
C42' N8 H8D 123.0 . . ?
C46' N8 H8D 123.0 . . ?
C46 N8 H8D 54.0 . . ?
H8C N8 H8D 122.0 . . ?
C1 N1 C9 126.7(5) . . ?
C1 N1 Pd1 111.3(4) . . ?
C9 N1 Pd1 121.9(4) . . ?
C21 N3 C13 126.5(5) . . ?
C21 N3 Pd1 122.4(4) . . ?
C13 N3 Pd1 111.1(4) . . ?
C33 N5 C25 126.4(5) . . ?
C33 N5 Pd1 122.4(4) . . ?
C25 N5 Pd1 111.2(3) . . ?
C45 N7 C37 128.0(5) . . ?
C45 N7 Pd1 121.6(4) . . ?
C37 N7 Pd1 110.4(4) . . ?
C9' N1' C13 125.9(5) . . ?
C9' N1' Pd1 123.3(4) . . ?
C13 N1' Pd1 110.8(3) . . ?
C21' N3' C25 126.8(5) . . ?
C21' N3' Pd1 122.3(4) . . ?
C25 N3' Pd1 110.8(3) . . ?
C33' N5' C37 126.3(5) . . ?
C33' N5' Pd1 122.3(4) . . ?
C37 N5' Pd1 111.3(3) . . ?
C45' N7' C1 127.0(5) . . ?
C45' N7' Pd1 122.5(4) . . ?
C1 N7' Pd1 110.5(4) . . ?
N1 C1 N7' 46.3(3) . . ?
N1 C1 C38' 129.1(4) . . ?
N7' C1 C38' 109.5(4) . . ?
N1 C1 C2 109.9(4) . . ?
N7' C1 C2 128.9(4) . . ?
C38' C1 C2 43.5(3) . . ?
N1 C1 H1A 125.0 . . ?
N7' C1 H1A 93.2 . . ?
C38' C1 H1A 94.7 . . ?
C2 C1 H1A 125.0 . . ?
N1 C1 H1B 93.0 . . ?
N7' C1 H1B 125.3 . . ?
C38' C1 H1B 125.3 . . ?
C2 C1 H1B 94.8 . . ?
H1A C1 H1B 83.1 . . ?
C6' C7 C8 126.9(5) . . ?
C6' C7 C6 38.5(4) . . ?
C8 C7 C6 126.6(5) . . ?
C6' C7 H7A 101.7 . . ?
C8 C7 H7A 116.7 . . ?
C6 C7 H7A 116.7 . . ?
C6' C7 H7B 116.5 . . ?
C8 C7 H7B 116.5 . . ?
C6 C7 H7B 102.0 . . ?
H7A C7 H7B 43.2 . . ?
C7 C8 C9 116.7(4) . . ?
C7 C8 C9' 116.6(4) . . ?
C9 C8 C9' 68.1(4) . . ?
C7 C8 H8A 121.6 . . ?
C9 C8 H8A 121.6 . . ?
C9' C8 H8A 85.9 . . ?
C7 C8 H8B 121.7 . . ?
C9 C8 H8B 85.8 . . ?
C9' C8 H8B 121.7 . . ?
H8A C8 H8B 64.5 . . ?
C3 C2 C1 124.4(6) . . ?
C3 C2 H2 117.8 . . ?
C1 C2 H2 117.8 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 122.1(7) . . ?
C5 C4 C9 117.7(6) . . ?
C3 C4 C9 120.2(6) . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 116.3(8) . . ?
C7 C6 N2 115.1(7) . . ?
C5 C6 N2 128.5(8) . . ?
C8 C9 C4 119.9(6) . . ?
C8 C9 N1 121.5(5) . . ?
C4 C9 N1 118.5(6) . . ?
O1 C10 N2 131.5(6) . . ?
O1 C10 C11 112.1(6) . . ?
N2 C10 C11 116.2(5) . . ?
C3' C2' C13 126.4(7) . . ?
C3' C2' H2' 116.8 . . ?
C13 C2' H2' 116.8 . . ?
C2' C3' C4' 117.9(7) . . ?
C2' C3' H3' 121.1 . . ?
C4' C3' H3' 121.1 . . ?
C5' C4' C9' 119.4(6) . . ?
C5' C4' C3' 121.2(7) . . ?
C9' C4' C3' 119.4(6) . . ?
C4' C5' C6' 119.8(7) . . ?
C4' C5' H5' 120.1 . . ?
C6' C5' H5' 120.1 . . ?
C7 C6' C5' 116.3(8) . . ?
C7 C6' N2 117.0(7) . . ?
C5' C6' N2 126.6(8) . . ?
C8 C9' C4' 119.6(6) . . ?
C8 C9' N1' 120.1(6) . . ?
C4' C9' N1' 120.2(6) . . ?
O1' C10' N2 130.9(6) . . ?
O1' C10' C12 112.2(6) . . ?
N2 C10' C12 116.8(6) . . ?
N3 C13 N1' 46.2(3) . . ?
N3 C13 C2' 129.0(4) . . ?
N1' C13 C2' 109.9(4) . . ?
N3 C13 C14 109.6(4) . . ?
N1' C13 C14 128.9(4) . . ?
C2' C13 C14 43.6(3) . . ?
N3 C13 H13A 125.2 . . ?
N1' C13 H13A 93.2 . . ?
C2' C13 H13A 94.7 . . ?
C14 C13 H13A 125.2 . . ?
N3 C13 H13B 93.1 . . ?
N1' C13 H13B 125.1 . . ?
C2' C13 H13B 125.1 . . ?
C14 C13 H13B 94.8 . . ?
H13A C13 H13B 83.1 . . ?
C18 C19 C20 127.9(5) . . ?
C18 C19 C18' 37.9(4) . . ?
C20 C19 C18' 126.6(5) . . ?
C18 C19 H19A 116.1 . . ?
C20 C19 H19A 116.1 . . ?
C18' C19 H19A 102.7 . . ?
C18 C19 H19B 101.2 . . ?
C20 C19 H19B 116.7 . . ?
C18' C19 H19B 116.7 . . ?
H19A C19 H19B 42.8 . . ?
C19 C20 C21' 116.6(4) . . ?
C19 C20 C21 116.9(4) . . ?
C21' C20 C21 69.0(4) . . ?
C19 C20 H20A 121.6 . . ?
C21' C20 H20A 85.1 . . ?
C21 C20 H20A 121.6 . . ?
C19 C20 H20B 121.7 . . ?
C21' C20 H20B 121.7 . . ?
C21 C20 H20B 84.9 . . ?
H20A C20 H20B 65.3 . . ?
C15 C14 C13 125.1(6) . . ?
C15 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
C14 C15 C16 119.5(7) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C21 118.6(6) . . ?
C17 C16 C15 121.9(7) . . ?
C21 C16 C15 119.4(6) . . ?
C16 C17 C18 121.7(7) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 114.1(8) . . ?
C19 C18 N4 117.3(7) . . ?
C17 C18 N4 128.5(8) . . ?
C20 C21 N3 121.0(5) . . ?
C20 C21 C16 119.4(6) . . ?
N3 C21 C16 119.5(6) . . ?
O2 C22 N4 131.9(6) . . ?
O2 C22 C23 110.0(6) . 12_557 ?
N4 C22 C23 117.9(5) . 12_557 ?
C15' C14' C25 125.5(7) . . ?
C15' C14' H14' 117.3 . . ?
C25 C14' H14' 117.3 . . ?
C14' C15' C16' 119.2(7) . . ?
C14' C15' H15' 120.4 . . ?
C16' C15' H15' 120.4 . . ?
C17' C16' C15' 122.3(7) . . ?
C17' C16' C21' 117.8(6) . . ?
C15' C16' C21' 119.8(6) . . ?
C18' C17' C16' 121.8(7) . . ?
C18' C17' H17' 119.1 . . ?
C16' C17' H17' 119.1 . . ?
C19 C18' C17' 115.5(8) . . ?
C19 C18' N4 115.3(7) . . ?
C17' C18' N4 129.2(8) . . ?
C20 C21' N3' 121.3(6) . . ?
C20 C21' C16' 120.1(6) . . ?
N3' C21' C16' 118.6(6) . . ?
O2' C22' N4 130.3(6) . . ?
O2' C22' C24 112.5(6) . 12_557 ?
N4 C22' C24 117.2(6) . 12_557 ?
N5 C25 N3' 46.1(3) . . ?
N5 C25 C14' 129.0(4) . . ?
N3' C25 C14' 109.5(4) . . ?
N5 C25 C26 110.3(4) . . ?
N3' C25 C26 129.0(4) . . ?
C14' C25 C26 43.1(3) . . ?
N5 C25 H25A 124.8 . . ?
N3' C25 H25A 93.3 . . ?
C14' C25 H25A 95.1 . . ?
C26 C25 H25A 124.8 . . ?
N5 C25 H25B 93.2 . . ?
N3' C25 H25B 125.2 . . ?
C14' C25 H25B 125.2 . . ?
C26 C25 H25B 95.0 . . ?
H25A C25 H25B 82.8 . . ?
C30' C31 C32 127.6(5) . . ?
C30' C31 C30 38.7(4) . . ?
C32 C31 C30 127.0(5) . . ?
C30' C31 H31A 101.1 . . ?
C32 C31 H31A 116.5 . . ?
C30 C31 H31A 116.5 . . ?
C30' C31 H31B 116.2 . . ?
C32 C31 H31B 116.2 . . ?
C30 C31 H31B 101.7 . . ?
H31A C31 H31B 43.8 . . ?
C31 C32 C33' 117.1(4) . . ?
C31 C32 C33 116.6(4) . . ?
C33' C32 C33 68.1(4) . . ?
C31 C32 H32A 121.7 . . ?
C33' C32 H32A 85.5 . . ?
C33 C32 H32A 121.7 . . ?
C31 C32 H32B 121.5 . . ?
C33' C32 H32B 121.5 . . ?
C33 C32 H32B 85.9 . . ?
H32A C32 H32B 64.6 . . ?
C27 C26 C25 125.2(6) . . ?
C27 C26 H26 117.4 . . ?
C25 C26 H26 117.4 . . ?
C26 C27 C28 118.4(7) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C33 119.2(6) . . ?
C29 C28 C27 121.1(7) . . ?
C33 C28 C27 119.6(6) . . ?
C28 C29 C30 120.3(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 116.0(8) . . ?
C31 C30 N6 115.6(6) . . ?
C29 C30 N6 128.3(8) . . ?
C32 C33 C28 119.4(6) . . ?
C32 C33 N5 120.8(5) . . ?
C28 C33 N5 119.6(6) . . ?
O3 C34 N6 131.8(6) . . ?
O3 C34 C35 111.7(7) . . ?
N6 C34 C35 116.4(6) . . ?
C27' C26' C37 125.1(6) . . ?
C27' C26' H26' 117.4 . . ?
C37 C26' H26' 117.4 . . ?
C26' C27' C28' 119.6(7) . . ?
C26' C27' H27' 120.2 . . ?
C28' C27' H27' 120.2 . . ?
C29' C28' C27' 122.7(7) . . ?
C29' C28' C33' 118.1(6) . . ?
C27' C28' C33' 119.1(6) . . ?
C28' C29' C30' 121.8(7) . . ?
C28' C29' H29' 119.1 . . ?
C30' C29' H29' 119.1 . . ?
C31 C30' C29' 115.1(7) . . ?
C31 C30' N6 116.7(6) . . ?
C29' C30' N6 128.1(7) . . ?
C32 C33' N5' 121.3(5) . . ?
C32 C33' C28' 119.0(6) . . ?
N5' C33' C28' 119.5(6) . . ?
O3' C34' N6 130.4(6) . . ?
O3' C34' C36 111.6(7) . . ?
N6 C34' C36 117.7(6) . . ?
N7 C37 N5' 46.3(3) . . ?
N7 C37 C38 109.2(4) . . ?
N5' C37 C38 129.0(4) . . ?
N7 C37 C26' 128.8(4) . . ?
N5' C37 C26' 109.9(4) . . ?
C38 C37 C26' 43.8(3) . . ?
N7 C37 H37A 125.4 . . ?
N5' C37 H37A 93.0 . . ?
C38 C37 H37A 125.4 . . ?
C26' C37 H37A 94.7 . . ?
N7 C37 H37B 93.2 . . ?
N5' C37 H37B 125.1 . . ?
C38 C37 H37B 94.6 . . ?
C26' C37 H37B 125.1 . . ?
H37A C37 H37B 83.3 . . ?
C42' C43 C42 38.8(4) . . ?
C42' C43 C44 127.1(5) . . ?
C42 C43 C44 127.3(5) . . ?
C42' C43 H43A 101.4 . . ?
C42 C43 H43A 116.4 . . ?
C44 C43 H43A 116.4 . . ?
C42' C43 H43B 116.4 . . ?
C42 C43 H43B 101.3 . . ?
C44 C43 H43B 116.4 . . ?
H43A C43 H43B 43.9 . . ?
C43 C44 C45 116.4(4) . . ?
C43 C44 C45' 115.7(4) . . ?
C45 C44 C45' 68.3(4) . . ?
C43 C44 H44A 121.8 . . ?
C45 C44 H44A 121.8 . . ?
C45' C44 H44A 86.4 . . ?
C43 C44 H44B 122.1 . . ?
C45 C44 H44B 85.9 . . ?
C45' C44 H44B 122.1 . . ?
H44A C44 H44B 64.1 . . ?
C39 C38 C37 125.7(7) . . ?
C39 C38 H38 117.1 . . ?
C37 C38 H38 117.1 . . ?
C38 C39 C40 118.8(7) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C41 C40 C39 122.5(7) . . ?
C41 C40 C45 118.5(6) . . ?
C39 C40 C45 118.8(6) . . ?
C40 C41 C42 121.4(7) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 115.6(8) . . ?
C43 C42 N8 115.4(6) . . ?
C41 C42 N8 128.9(8) . . ?
C44 C45 N7 121.6(6) . . ?
C44 C45 C40 119.4(6) . . ?
N7 C45 C40 118.8(6) . . ?
O4 C46 N8 131.8(7) . . ?
O4 C46 C47 111.9(6) . 11_557 ?
N8 C46 C47 116.0(6) . 11_557 ?
C39' C38' C1 124.7(6) . . ?
C39' C38' H38' 117.7 . . ?
C1 C38' H38' 117.7 . . ?
C38' C39' C40' 119.3(7) . . ?
C38' C39' H39' 120.4 . . ?
C40' C39' H39' 120.4 . . ?
C41' C40' C39' 122.1(7) . . ?
C41' C40' C45' 117.6(6) . . ?
C39' C40' C45' 120.2(6) . . ?
C40' C41' C42' 121.8(7) . . ?
C40' C41' H41' 119.1 . . ?
C42' C41' H41' 119.1 . . ?
C43 C42' C41' 115.6(7) . . ?
C43 C42' N8 115.6(6) . . ?
C41' C42' N8 128.7(8) . . ?
C44 C45' C40' 120.7(6) . . ?
C44 C45' N7' 120.5(5) . . ?
C40' C45' N7' 118.8(6) . . ?
O4' C46' N8 132.5(6) . . ?
O4' C46' C48 110.8(6) . 11_557 ?
N8 C46' C48 116.7(6) . 11_557 ?
C12 C11 C23 120.0(4) . . ?
C12 C11 C10 100.4(6) . . ?
C23 C11 C10 139.4(6) . . ?
C12 C11 H11 120.0 . . ?
C23 C11 H11 120.0 . . ?
C10 C11 H11 19.9 . . ?
C11 C12 C48 120.3(4) . . ?
C11 C12 C10' 100.3(6) . . ?
C48 C12 C10' 139.4(7) . . ?
C11 C12 H12 119.8 . . ?
C48 C12 H12 119.8 . . ?
C10' C12 H12 19.6 . . ?
C24 C23 C11 121.1(4) . . ?
C24 C23 C22 97.7(6) . 11_557 ?
C11 C23 C22 141.2(6) . 11_557 ?
C24 C23 H23 119.5 . . ?
C11 C23 H23 119.5 . . ?
C22 C23 H23 21.8 11_557 . ?
C23 C24 C47 118.7(4) . . ?
C23 C24 C22' 102.2(6) . 11_557 ?
C47 C24 C22' 139.2(7) . 11_557 ?
C23 C24 H24 120.7 . . ?
C47 C24 H24 120.7 . . ?
C22' C24 H24 18.5 11_557 . ?
C36 C35 C36 120.0(5) . 2 ?
C36 C35 C34 100.0(8) . . ?
C36 C35 C34 140.0(8) 2 . ?
C36 C35 H35 120.0 . . ?
C36 C35 H35 120.0 2 . ?
C34 C35 H35 20.0 . . ?
C35 C36 C35 120.0(5) . 3 ?
C35 C36 C34' 99.9(8) . . ?
C35 C36 C34' 140.0(8) 3 . ?
C35 C36 H36 120.0 . . ?
C35 C36 H36 120.0 3 . ?
C34' C36 H36 20.4 . . ?
C48 C47 C24 119.9(4) . . ?
C48 C47 C46 100.4(6) . 12_557 ?
C24 C47 C46 139.6(7) . 12_557 ?
C48 C47 H47 120.1 . . ?
C24 C47 H47 120.1 . . ?
C46 C47 H47 19.8 12_557 . ?
C47 C48 C12 120.0(4) . . ?
C47 C48 C46' 99.7(6) . 12_557 ?
C12 C48 C46' 140.3(6) . 12_557 ?
C47 C48 H48 120.0 . . ?
C12 C48 H48 120.0 . . ?
C46' C48 H48 20.4 12_557 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.060
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.011 -0.009 -0.002 30627 11432 ' '
2 0.000 0.500 0.000 23 29 ' '
3 0.167 0.333 0.333 23 29 ' '
4 0.167 0.833 0.333 23 29 ' '
5 0.333 0.167 0.667 23 30 ' '
6 0.500 0.000 0.000 23 29 ' '
7 0.500 0.500 0.000 23 29 ' '
8 0.667 0.833 0.333 23 30 ' '
9 0.833 0.167 0.667 23 29 ' '
10 0.833 0.667 0.667 23 29 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 979458'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3-979459

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C291 H183 N36 O36 Pd6'
_chemical_formula_weight         5398.13

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'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   45.2042(7)
_cell_length_b                   45.2042(7)
_cell_length_c                   27.6805(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     48984.9(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8235
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            261632
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         25.99
_reflns_number_total             21431
_reflns_number_gt                7765
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0878P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21431
_refine_ls_number_parameters     874
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_restrained_S_all      2.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.205663(19) 0.411312(19) 0.41134(3) 0.0724(4) Uani 1 1 d . . .
O1 O 0.1030(6) 0.5128(6) 0.4319(11) 0.207(10) Uani 0.50 1 d PDU A 1
O3 O 0.1562(6) 0.3863(7) 0.6892(9) 0.228(11) Uani 0.50 1 d PDU B 1
O5 O 0.3812(6) 0.4579(5) 0.5405(8) 0.210(10) Uani 0.50 1 d PDU C 1
O7 O 0.3355(7) 0.5890(6) 0.2822(10) 0.219(11) Uani 0.50 1 d PDU D 1
O1' O 0.0753(6) 0.4594(6) 0.5399(8) 0.191(9) Uani 0.50 1 d PDU E 2
O3' O 0.2307(6) 0.3854(6) 0.6896(7) 0.208(10) Uani 0.50 1 d PDU F 2
O5' O 0.4085(5) 0.5127(6) 0.4328(7) 0.220(10) Uani 0.50 1 d PDU G 2
O7' O 0.2547(7) 0.5882(6) 0.2856(10) 0.215(10) Uani 0.50 1 d PDU H 2
N1 N 0.1725(5) 0.4233(4) 0.3821(6) 0.069(4) Uani 0.50 1 d P I 1
N3 N 0.1711(4) 0.3834(4) 0.4615(6) 0.068(4) Uani 0.50 1 d P I 1
N5 N 0.2370(5) 0.3958(4) 0.4367(6) 0.070(5) Uani 0.50 1 d P I 1
N7 N 0.2381(4) 0.4358(4) 0.3565(6) 0.070(4) Uani 0.50 1 d P I 1
N1' N 0.1588(4) 0.3960(4) 0.4352(6) 0.065(4) Uani 0.50 1 d P I 2
N3' N 0.2120(5) 0.3833(4) 0.4619(7) 0.069(4) Uani 0.50 1 d P I 2
N5' N 0.2505(4) 0.4230(4) 0.3822(6) 0.070(4) Uani 0.50 1 d P I 2
N7' N 0.1975(5) 0.4350(4) 0.3563(6) 0.066(4) Uani 0.50 1 d P I 2
C1 C 0.1661(3) 0.4147(3) 0.3331(5) 0.105(4) Uani 1 1 d . . .
H1A H 0.1793 0.4080 0.3140 0.126 Uiso 0.50 1 calc PR I 1
H1B H 0.1489 0.3933 0.3451 0.126 Uiso 0.50 1 calc PR I 2
C7 C 0.1574(3) 0.4733(3) 0.4735(4) 0.086(3) Uani 1 1 d D . .
H7A H 0.1684 0.4856 0.5021 0.104 Uiso 0.50 1 calc PR J 1
H7B H 0.1737 0.4964 0.4810 0.104 Uiso 0.50 1 calc PR J 2
C8 C 0.1699(3) 0.4531(3) 0.4529(4) 0.078(3) Uani 1 1 d . I .
H8A H 0.1851 0.4481 0.4699 0.093 Uiso 0.50 1 calc PR K 1
H8B H 0.1922 0.4630 0.4398 0.093 Uiso 0.50 1 calc PR K 2
X2 N 0.1174(3) 0.4896(3) 0.4903(5) 0.150(4) Uani 0.50 1 d PDU . .
H2C H 0.1144 0.4822 0.5203 0.180 Uiso 0.25 1 calc PR L 1
H2D H 0.1280 0.5073 0.4709 0.180 Uiso 0.25 1 calc PR L 2
X2' O 0.1174(3) 0.4896(3) 0.4903(5) 0.150(4) Uani 0.50 1 d PU . .
C2 C 0.1366(6) 0.4172(6) 0.3139(10) 0.088(7) Uani 0.50 1 d P I 1
H2 H 0.1278 0.4070 0.2833 0.106 Uiso 0.50 1 calc PR I 1
C3 C 0.1213(6) 0.4325(6) 0.3361(9) 0.100(7) Uani 0.50 1 d P I 1
H3 H 0.1034 0.4342 0.3208 0.120 Uiso 0.50 1 calc PR I 1
C4 C 0.1331(5) 0.4465(5) 0.3846(7) 0.075(6) Uani 0.50 1 d P I 1
C5 C 0.1193(5) 0.4632(5) 0.4083(8) 0.082(6) Uani 0.50 1 d PD I 1
H5 H 0.1018 0.4658 0.3931 0.098 Uiso 0.50 1 calc PR I 1
C6 C 0.1306(5) 0.4769(7) 0.4558(6) 0.085(7) Uani 0.50 1 d PDU I 1
C9 C 0.1590(5) 0.4414(5) 0.4080(9) 0.076(6) Uani 0.50 1 d P I 1
C10 C 0.1099(8) 0.5115(8) 0.4780(9) 0.137(11) Uani 0.50 1 d PDU A 1
C2' C 0.1013(6) 0.3479(6) 0.4521(8) 0.087(7) Uani 0.50 1 d P I 2
H2' H 0.0853 0.3242 0.4491 0.104 Uiso 0.50 1 calc PR I 2
C3' C 0.0890(7) 0.3695(8) 0.4656(9) 0.122(9) Uani 0.50 1 d P I 2
H3' H 0.0657 0.3608 0.4738 0.147 Uiso 0.50 1 calc PR I 2
C4' C 0.1139(6) 0.4062(5) 0.4666(7) 0.075(6) Uani 0.50 1 d P I 2
C5' C 0.1011(5) 0.4262(5) 0.4818(7) 0.081(6) Uani 0.50 1 d PD I 2
H5' H 0.0778 0.4163 0.4909 0.097 Uiso 0.50 1 calc PR I 2
C6' C 0.1232(6) 0.4623(5) 0.4839(10) 0.086(7) Uani 0.50 1 d PDU I 2
C9' C 0.1471(5) 0.4172(5) 0.4529(7) 0.067(5) Uani 0.50 1 d P I 2
C10' C 0.0991(8) 0.4903(5) 0.5202(11) 0.134(10) Uani 0.50 1 d PDU E 2
C13 C 0.1389(3) 0.3602(3) 0.4417(4) 0.105(4) Uani 1 1 d . . .
H13A H 0.1332 0.3608 0.4088 0.126 Uiso 0.50 1 calc PR I 1
H13B H 0.1481 0.3453 0.4397 0.126 Uiso 0.50 1 calc PR I 2
C19 C 0.2105(3) 0.4208(3) 0.5785(5) 0.086(3) Uani 1 1 d . . .
H19A H 0.2290 0.4417 0.5899 0.103 Uiso 0.50 1 calc PR M 1
H19B H 0.2122 0.4413 0.5906 0.103 Uiso 0.50 1 calc PR M 2
C20 C 0.2076(3) 0.4153(3) 0.5288(4) 0.074(3) Uani 1 1 d . I .
H20A H 0.2258 0.4295 0.5077 0.089 Uiso 0.50 1 calc PR N 1
H20B H 0.2026 0.4288 0.5077 0.089 Uiso 0.50 1 calc PR N 2
X4 O 0.2021(4) 0.4055(3) 0.6609(5) 0.158(5) Uani 0.50 1 d PDU . .
X4' N 0.2021(4) 0.4055(3) 0.6609(5) 0.158(5) Uani 0.50 1 d PU . .
H4C H 0.2241 0.4129 0.6635 0.190 Uiso 0.25 1 calc PR O 1
H4D H 0.1860 0.4108 0.6653 0.190 Uiso 0.25 1 calc PR O 2
C14 C 0.1148(7) 0.3347(6) 0.4767(9) 0.094(7) Uani 0.50 1 d P I 1
H14 H 0.0945 0.3156 0.4648 0.113 Uiso 0.50 1 calc PR I 1
C15 C 0.1208(6) 0.3375(7) 0.5277(9) 0.111(8) Uani 0.50 1 d P I 1
H15 H 0.1046 0.3210 0.5493 0.134 Uiso 0.50 1 calc PR I 1
C16 C 0.1522(5) 0.3662(5) 0.5457(8) 0.073(5) Uani 0.50 1 d P I 1
C17 C 0.1575(6) 0.3706(6) 0.5947(9) 0.088(6) Uani 0.50 1 d P I 1
H17 H 0.1406 0.3553 0.6166 0.106 Uiso 0.50 1 calc PR I 1
C18 C 0.1885(8) 0.3983(7) 0.6122(10) 0.089(8) Uani 0.50 1 d PU I 1
C21 C 0.1768(5) 0.3881(5) 0.5107(8) 0.074(6) Uani 0.50 1 d P I 1
C22 C 0.1891(6) 0.4031(12) 0.6939(6) 0.21(2) Uani 0.50 1 d PDU B 1
C14' C 0.2190(6) 0.3345(5) 0.4787(10) 0.088(7) Uani 0.50 1 d P I 2
H14' H 0.2202 0.3153 0.4671 0.106 Uiso 0.50 1 calc PR I 2
C15' C 0.2158(6) 0.3369(6) 0.5288(9) 0.110(8) Uani 0.50 1 d P I 2
H15' H 0.2143 0.3199 0.5505 0.132 Uiso 0.50 1 calc PR I 2
C16' C 0.2148(5) 0.3662(5) 0.5456(8) 0.080(6) Uani 0.50 1 d P I 2
C17' C 0.2125(5) 0.3704(5) 0.5946(9) 0.084(6) Uani 0.50 1 d P I 2
H17' H 0.2120 0.3542 0.6169 0.101 Uiso 0.50 1 calc PR I 2
C18' C 0.2109(7) 0.3981(7) 0.6104(8) 0.090(8) Uani 0.50 1 d PD I 2
C21' C 0.2125(5) 0.3886(5) 0.5111(8) 0.075(6) Uani 0.50 1 d P I 2
C22' C 0.2164(8) 0.4040(9) 0.6904(6) 0.156(14) Uani 0.50 1 d PDU F 2
C25 C 0.2208(3) 0.3599(3) 0.4419(4) 0.101(4) Uani 1 1 d . . .
H25A H 0.1968 0.3452 0.4393 0.121 Uiso 0.50 1 calc PR I 1
H25B H 0.2272 0.3602 0.4091 0.121 Uiso 0.50 1 calc PR I 2
C31 C 0.3152(3) 0.4731(3) 0.4741(4) 0.085(3) Uani 1 1 d . . .
H31A H 0.3210 0.4955 0.4837 0.102 Uiso 0.50 1 calc PR P 1
H31B H 0.3167 0.4841 0.5039 0.102 Uiso 0.50 1 calc PR P 2
C32 C 0.2836(3) 0.4532(3) 0.4532(4) 0.072(3) Uani 1 1 d . I .
H32A H 0.2715 0.4633 0.4395 0.086 Uiso 0.50 1 calc PR Q 1
H32B H 0.2633 0.4477 0.4704 0.086 Uiso 0.50 1 calc PR Q 2
X6 N 0.3726(3) 0.4905(3) 0.4897(5) 0.144(4) Uani 0.50 1 d PDU . .
H6C H 0.3813 0.5087 0.4711 0.173 Uiso 0.25 1 calc PR R 1
H6D H 0.3673 0.4831 0.5196 0.173 Uiso 0.25 1 calc PR R 2
X6' O 0.3726(3) 0.4905(3) 0.4897(5) 0.144(4) Uani 0.50 1 d PU . .
C26 C 0.2448(7) 0.3474(6) 0.4518(8) 0.091(7) Uani 0.50 1 d P I 1
H26 H 0.2365 0.3235 0.4498 0.109 Uiso 0.50 1 calc PR I 1
C27 C 0.2790(6) 0.3689(6) 0.4638(9) 0.113(8) Uani 0.50 1 d P I 1
H27 H 0.2938 0.3601 0.4703 0.135 Uiso 0.50 1 calc PR I 1
C28 C 0.2910(5) 0.4052(5) 0.4661(7) 0.079(6) Uani 0.50 1 d P I 1
C29 C 0.3257(5) 0.4264(6) 0.4820(6) 0.196(7) Uani 1 1 d U I 1
H29 H 0.3397 0.4173 0.4917 0.235 Uiso 1 1 calc R I 1
C30 C 0.3379(7) 0.4634(7) 0.4819(10) 0.081(7) Uani 0.50 1 d PU I 1
C33 C 0.2698(6) 0.4176(6) 0.4526(8) 0.077(6) Uani 0.50 1 d P I 1
C34 C 0.3916(5) 0.4884(5) 0.5242(9) 0.148(11) Uani 0.50 1 d PDU C 1
C26' C 0.2807(7) 0.4168(5) 0.3134(9) 0.091(7) Uani 0.50 1 d P I 2
H26' H 0.2797 0.4064 0.2831 0.110 Uiso 0.50 1 calc PR I 2
C27' C 0.3112(6) 0.4328(7) 0.3368(10) 0.112(8) Uani 0.50 1 d P I 2
H27' H 0.3311 0.4347 0.3221 0.134 Uiso 0.50 1 calc PR I 2
C28' C 0.3132(6) 0.4470(5) 0.3845(8) 0.078(6) Uani 0.50 1 d P I 2
C29' C 0.3442(6) 0.4639(5) 0.4086(10) 0.090(7) Uani 0.50 1 d P I 2
H29' H 0.3643 0.4658 0.3945 0.108 Uiso 0.50 1 calc PR I 2
C30' C 0.3453(5) 0.4774(7) 0.4525(10) 0.095(9) Uani 0.50 1 d PD I 2
C33' C 0.2821(6) 0.4414(5) 0.4070(8) 0.074(6) Uani 0.50 1 d P I 2
C34' C 0.4047(4) 0.5129(8) 0.4791(7) 0.185(15) Uani 0.50 1 d PDU G 2
C37 C 0.2481(3) 0.4144(3) 0.3329(5) 0.102(4) Uani 1 1 d . . .
H37A H 0.2432 0.3927 0.3448 0.122 Uiso 0.50 1 calc PR I 1
H37B H 0.2283 0.4078 0.3139 0.122 Uiso 0.50 1 calc PR I 2
C43 C 0.2631(3) 0.5263(3) 0.3677(4) 0.085(3) Uani 1 1 d D . .
H43A H 0.2622 0.5409 0.3916 0.102 Uiso 0.50 1 calc PR S 1
H43B H 0.2783 0.5409 0.3918 0.102 Uiso 0.50 1 calc PR S 2
C44 C 0.2456(3) 0.4911(3) 0.3776(3) 0.076(3) Uani 1 1 d . I .
H44A H 0.2295 0.4816 0.4031 0.091 Uiso 0.50 1 calc PR T 1
H44B H 0.2523 0.4819 0.4034 0.091 Uiso 0.50 1 calc PR T 2
C38 C 0.2671(6) 0.4297(6) 0.2875(9) 0.095(7) Uani 0.50 1 d P I 1
H38 H 0.2704 0.4154 0.2655 0.114 Uiso 0.50 1 calc PR I 1
C39 C 0.2806(7) 0.4647(6) 0.2752(9) 0.119(9) Uani 0.50 1 d P I 1
H39 H 0.2936 0.4737 0.2465 0.142 Uiso 0.50 1 calc PR I 1
C40 C 0.2743(6) 0.4863(6) 0.3070(8) 0.085(6) Uani 0.50 1 d P I 1
C41 C 0.2879(5) 0.5202(5) 0.2951(7) 0.081(6) Uani 0.50 1 d PD I 1
H41 H 0.3013 0.5292 0.2667 0.097 Uiso 0.50 1 calc PR I 1
C42 C 0.2817(6) 0.5416(4) 0.3260(7) 0.088(8) Uani 0.50 1 d PDU I 1
C45 C 0.2531(6) 0.4707(5) 0.3478(8) 0.074(6) Uani 0.50 1 d P I 1
C46 C 0.3156(9) 0.5968(5) 0.3059(11) 0.136(11) Uani 0.50 1 d PDU D 1
C38' C 0.1626(8) 0.4300(6) 0.2883(9) 0.095(7) Uani 0.50 1 d P I 2
H38' H 0.1449 0.4156 0.2665 0.114 Uiso 0.50 1 calc PR I 2
C39' C 0.1839(7) 0.4648(7) 0.2754(10) 0.118(8) Uani 0.50 1 d P I 2
H39' H 0.1796 0.4739 0.2470 0.142 Uiso 0.50 1 calc PR I 2
C40' C 0.2122(5) 0.4858(6) 0.3064(8) 0.081(6) Uani 0.50 1 d P I 2
C41' C 0.2325(5) 0.5203(5) 0.2948(7) 0.083(6) Uani 0.50 1 d PD I 2
H41' H 0.2279 0.5294 0.2667 0.100 Uiso 0.50 1 calc PR I 2
C42' C 0.2601(5) 0.5416(4) 0.3255(9) 0.087(7) Uani 0.50 1 d PDU I 2
C45' C 0.2177(6) 0.4699(6) 0.3478(8) 0.077(6) Uani 0.50 1 d P I 2
C46' C 0.2847(7) 0.6012(10) 0.3050(16) 0.221(19) Uani 0.50 1 d PDU H 2
X8 O 0.2876(3) 0.5747(3) 0.3206(4) 0.146(4) Uani 0.50 1 d PDU . .
X8' N 0.2876(3) 0.5747(3) 0.3206(4) 0.146(4) Uani 0.50 1 d PU . .
H8C H 0.2716 0.5797 0.3276 0.175 Uiso 0.25 1 calc PR I 1
H8D H 0.3080 0.5785 0.3283 0.175 Uiso 0.25 1 calc PR I 2
C11 C 0.0976(4) 0.5238(5) 0.5219(10) 0.138(6) Uani 1 1 d DU . .
C12 C 0.0863(4) 0.5177(4) 0.5649(9) 0.145(6) Uani 1 1 d . E .
H12 H 0.0820 0.4966 0.5785 0.174 Uiso 1 1 calc R U 2
C23 C 0.2099(6) 0.4136(4) 0.7417(5) 0.136(6) Uani 1 1 d DU . .
C24 C 0.1842(4) 0.4183(4) 0.7647(8) 0.142(6) Uani 1 1 d D I .
H24 H 0.1637 0.4129 0.7481 0.170 Uiso 1 1 calc R . .
C35 C 0.4262(4) 0.5224(5) 0.5261(8) 0.128(5) Uani 1 1 d DU . .
C36 C 0.1016(4) 0.5528(6) 0.5007(5) 0.146(7) Uani 1 1 d . . .
H36 H 0.1083 0.5576 0.4678 0.175 Uiso 1 1 calc R . .
C47 C 0.3206(8) 0.6332(3) 0.3036(5) 0.126(5) Uani 1 1 d DU . .
C48 C 0.2995(3) 0.6481(7) 0.3027(5) 0.140(6) Uani 1 1 d D . .
H48 H 0.2754 0.6339 0.3015 0.167 Uiso 1 1 calc R V 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1' 1.984(16) . ?
Pd1 N5' 1.994(17) . ?
Pd1 N3 1.997(15) . ?
Pd1 N5 1.997(17) . ?
Pd1 N7' 2.000(16) . ?
Pd1 N1 2.001(16) . ?
Pd1 N3' 2.002(16) . ?
Pd1 N7 2.014(16) . ?
O1 C10 1.32(3) . ?
O3 C22 1.296(3) . ?
O5 C34 1.294(3) . ?
O7 C46 1.294(3) . ?
O1' C10' 1.379(4) . ?
O3' C22' 1.295(3) . ?
O5' C34' 1.294(3) . ?
O7' C46' 1.295(3) . ?
N1 C1 1.401(18) . ?
N1 C9 1.43(2) . ?
N3 C21 1.38(2) . ?
N3 C13 1.411(18) . ?
N5 C33 1.38(2) . ?
N5 C25 1.414(17) . ?
N7 C45 1.39(2) . ?
N7 C37 1.417(18) . ?
N1' C9' 1.39(2) . ?
N1' C13 1.417(17) . ?
N3' C21' 1.38(2) . ?
N3' C25 1.416(18) . ?
N5' C37 1.407(17) . ?
N5' C33' 1.42(2) . ?
N7' C45' 1.39(2) . ?
N7' C1 1.403(18) . ?
C1 C38' 1.46(3) . ?
C1 C2 1.49(3) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C7 C6 1.391(5) . ?
C7 C6' 1.40(2) . ?
C7 C8 1.409(13) . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C8 C9 1.35(2) . ?
C8 C9' 1.42(2) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
X2 C10' 1.18(3) . ?
X2 C10 1.24(3) . ?
X2 C6 1.392(5) . ?
X2 C6' 1.392(5) . ?
X2 H2C 0.8800 . ?
X2 H2D 0.8800 . ?
C2 C3 1.35(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.47(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(2) . ?
C4 C9 1.45(3) . ?
C5 C6 1.43(2) . ?
C5 H5 0.9500 . ?
C10 C11 1.552(5) . ?
C2' C3' 1.39(3) . ?
C2' C13 1.53(2) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.47(3) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.36(3) . ?
C4' C9' 1.38(3) . ?
C5' C6' 1.42(2) . ?
C5' H5' 0.9500 . ?
C10' C11 1.552(5) . ?
C10' C12 2.03(4) . ?
C13 C14 1.48(3) . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C19 C18' 1.36(2) . ?
C19 C18 1.37(3) . ?
C19 C20 1.392(13) . ?
C19 H19A 0.9500 . ?
C19 H19B 0.9500 . ?
C20 C21 1.41(2) . ?
C20 C21' 1.42(2) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
X4 C22' 1.063(5) . ?
X4 C22 1.063(5) . ?
X4 C18 1.45(3) . ?
X4 C18' 1.54(3) . ?
C14 C15 1.43(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.45(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(2) . ?
C16 C21 1.43(3) . ?
C17 C18 1.42(3) . ?
C17 H17 0.9500 . ?
C22 C23 1.554(5) . ?
C14' C15' 1.41(3) . ?
C14' C25 1.51(2) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.43(3) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.38(3) . ?
C16' C21' 1.43(3) . ?
C17' C18' 1.36(3) . ?
C17' H17' 0.9500 . ?
C22' C23 1.553(5) . ?
C25 C26 1.48(2) . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C31 C30 1.32(3) . ?
C31 C32 1.377(13) . ?
C31 C30' 1.41(2) . ?
C31 H31A 0.9500 . ?
C31 H31B 0.9500 . ?
C32 C33' 1.38(2) . ?
C32 C33 1.40(2) . ?
C32 H32A 0.9500 . ?
C32 H32B 0.9500 . ?
X6 C34' 1.319(4) . ?
X6 C34 1.319(3) . ?
X6 C30 1.44(3) . ?
X6 C30' 1.49(3) . ?
X6 H6C 0.8800 . ?
X6 H6D 0.8800 . ?
C26 C27 1.39(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.45(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.38(3) . ?
C28 C29 1.44(2) . ?
C29 C30 1.48(3) . ?
C29 H29 0.9500 . ?
C34 C35 1.552(5) . ?
C26' C27' 1.36(3) . ?
C26' C37 1.52(3) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.45(3) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.39(3) . ?
C28' C33' 1.44(3) . ?
C29' C30' 1.35(3) . ?
C29' H29' 0.9500 . ?
C34' C35 1.551(5) . ?
C34' C36 1.89(3) 2_665 ?
C37 C38 1.48(2) . ?
C37 H37A 0.9500 . ?
C37 H37B 0.9500 . ?
C43 C42 1.391(5) . ?
C43 C42' 1.40(2) . ?
C43 C44 1.404(12) . ?
C43 H43A 0.9500 . ?
C43 H43B 0.9500 . ?
C44 C45 1.40(2) . ?
C44 C45' 1.41(2) . ?
C44 H44A 0.9500 . ?
C44 H44B 0.9500 . ?
C38 C39 1.42(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.45(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.37(3) . ?
C40 C45 1.42(3) . ?
C41 C42 1.419(19) . ?
C41 H41 0.9500 . ?
C42 X8 1.393(5) . ?
C46 X8 1.23(3) . ?
C46 C47 1.543(5) . ?
C38' C39' 1.42(3) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.44(3) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.39(3) . ?
C40' C45' 1.44(3) . ?
C41' C42' 1.42(2) . ?
C41' H41' 0.9500 . ?
C42' X8 1.392(5) . ?
C46' X8 1.34(5) . ?
C46' C47 1.542(5) . ?
C46' C48 1.88(7) . ?
C11 C12 1.27(2) . ?
C11 C36 1.36(2) . ?
C12 C23 1.27(2) 14_456 ?
C12 H12 0.9500 . ?
C23 C12 1.27(2) 15_556 ?
C23 C24 1.429(3) . ?
C24 C35 1.258(19) 14_456 ?
C24 H24 0.9500 . ?
C35 C24 1.258(19) 15_556 ?
C35 C36 1.30(2) 2_665 ?
C36 C35 1.30(2) 3_565 ?
C36 C34' 1.89(3) 3_565 ?
C36 H36 0.9500 . ?
C47 C48 1.231(13) 2_665 ?
C47 C48 1.417(3) . ?
C48 C47 1.231(13) 3_565 ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1' Pd1 N5' 174.1(7) . . ?
N1' Pd1 N3 35.6(5) . . ?
N5' Pd1 N3 145.1(8) . . ?
N1' Pd1 N5 125.6(7) . . ?
N5' Pd1 N5 55.1(8) . . ?
N3 Pd1 N5 90.2(8) . . ?
N1' Pd1 N7' 89.4(7) . . ?
N5' Pd1 N7' 89.1(8) . . ?
N3 Pd1 N7' 124.9(8) . . ?
N5 Pd1 N7' 144.0(8) . . ?
N1' Pd1 N1 54.2(7) . . ?
N5' Pd1 N1 124.4(8) . . ?
N3 Pd1 N1 89.8(8) . . ?
N5 Pd1 N1 174.9(7) . . ?
N7' Pd1 N1 35.3(5) . . ?
N1' Pd1 N3' 90.7(8) . . ?
N5' Pd1 N3' 90.1(8) . . ?
N3 Pd1 N3' 55.2(8) . . ?
N5 Pd1 N3' 35.0(5) . . ?
N7' Pd1 N3' 174.0(6) . . ?
N1 Pd1 N3' 144.8(8) . . ?
N1' Pd1 N7 143.0(7) . . ?
N5' Pd1 N7 35.4(5) . . ?
N3 Pd1 N7 174.7(7) . . ?
N5 Pd1 N7 90.5(8) . . ?
N7' Pd1 N7 53.8(7) . . ?
N1 Pd1 N7 89.1(7) . . ?
N3' Pd1 N7 125.4(8) . . ?
C1 N1 C9 123.6(16) . . ?
C1 N1 Pd1 113.4(12) . . ?
C9 N1 Pd1 122.8(14) . . ?
C21 N3 C13 122.7(15) . . ?
C21 N3 Pd1 124.1(13) . . ?
C13 N3 Pd1 112.9(12) . . ?
C33 N5 C25 122.8(16) . . ?
C33 N5 Pd1 123.9(13) . . ?
C25 N5 Pd1 112.9(12) . . ?
C45 N7 C37 123.6(16) . . ?
C45 N7 Pd1 124.2(14) . . ?
C37 N7 Pd1 111.4(12) . . ?
C9' N1' C13 119.9(15) . . ?
C9' N1' Pd1 125.7(13) . . ?
C13 N1' Pd1 113.3(12) . . ?
C21' N3' C25 122.0(15) . . ?
C21' N3' Pd1 125.0(14) . . ?
C25 N3' Pd1 112.5(12) . . ?
C37 N5' C33' 123.2(16) . . ?
C37 N5' Pd1 113.0(12) . . ?
C33' N5' Pd1 123.5(13) . . ?
C45' N7' C1 122.7(15) . . ?
C45' N7' Pd1 123.0(13) . . ?
C1 N7' Pd1 113.3(12) . . ?
N1 C1 N7' 51.2(9) . . ?
N1 C1 C38' 138.2(14) . . ?
N7' C1 C38' 113.1(17) . . ?
N1 C1 C2 113.2(16) . . ?
N7' C1 C2 139.9(14) . . ?
C38' C1 C2 49.6(11) . . ?
N1 C1 H1A 123.4 . . ?
N7' C1 H1A 82.7 . . ?
C38' C1 H1A 84.9 . . ?
C2 C1 H1A 123.4 . . ?
N1 C1 H1B 83.8 . . ?
N7' C1 H1B 123.5 . . ?
C38' C1 H1B 123.5 . . ?
C2 C1 H1B 83.9 . . ?
H1A C1 H1B 101.2 . . ?
C6 C7 C6' 40.5(11) . . ?
C6 C7 C8 125.9(10) . . ?
C6' C7 C8 125.6(10) . . ?
C6 C7 H7A 117.1 . . ?
C6' C7 H7A 101.3 . . ?
C8 C7 H7A 117.1 . . ?
C6 C7 H7B 100.9 . . ?
C6' C7 H7B 117.2 . . ?
C8 C7 H7B 117.2 . . ?
H7A C7 H7B 44.6 . . ?
C9 C8 C7 116.4(13) . . ?
C9 C8 C9' 68.7(12) . . ?
C7 C8 C9' 116.5(13) . . ?
C9 C8 H8A 121.8 . . ?
C7 C8 H8A 121.8 . . ?
C9' C8 H8A 85.5 . . ?
C9 C8 H8B 85.6 . . ?
C7 C8 H8B 121.8 . . ?
C9' C8 H8B 121.8 . . ?
H8A C8 H8B 64.8 . . ?
C10' X2 C10 72.4(16) . . ?
C10' X2 C6 160(2) . . ?
C10 X2 C6 118.9(17) . . ?
C10' X2 C6' 123.8(19) . . ?
C10 X2 C6' 156.4(19) . . ?
C6 X2 C6' 40.6(11) . . ?
C10' X2 H2C 51.1 . . ?
C10 X2 H2C 120.6 . . ?
C6 X2 H2C 120.6 . . ?
C6' X2 H2C 81.1 . . ?
C10' X2 H2D 118.1 . . ?
C10 X2 H2D 49.4 . . ?
C6 X2 H2D 78.8 . . ?
C6' X2 H2D 118.1 . . ?
H2C X2 H2D 146.2 . . ?
C3 C2 C1 126(2) . . ?
C3 C2 H2 117.2 . . ?
C1 C2 H2 117.2 . . ?
C2 C3 C4 118(2) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C9 120.2(19) . . ?
C5 C4 C3 121(2) . . ?
C9 C4 C3 119(2) . . ?
C4 C5 C6 121.0(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 X2 112.6(12) . . ?
C7 C6 C5 114.7(12) . . ?
X2 C6 C5 132.2(14) . . ?
C8 C9 N1 120.8(19) . . ?
C8 C9 C4 120.8(18) . . ?
N1 C9 C4 118.3(19) . . ?
X2 C10 O1 118(2) . . ?
X2 C10 C11 111(2) . . ?
O1 C10 C11 127(3) . . ?
C3' C2' C13 124(2) . . ?
C3' C2' H2' 118.1 . . ?
C13 C2' H2' 118.1 . . ?
C2' C3' C4' 117(2) . . ?
C2' C3' H3' 121.7 . . ?
C4' C3' H3' 121.7 . . ?
C5' C4' C9' 126(2) . . ?
C5' C4' C3' 115(2) . . ?
C9' C4' C3' 119(2) . . ?
C4' C5' C6' 119.2(19) . . ?
C4' C5' H5' 120.4 . . ?
C6' C5' H5' 120.4 . . ?
X2 C6' C7 112.1(16) . . ?
X2 C6' C5' 133(2) . . ?
C7 C6' C5' 114.5(13) . . ?
C4' C9' N1' 124.7(18) . . ?
C4' C9' C8 116.4(19) . . ?
N1' C9' C8 118.6(18) . . ?
X2 C10' O1' 117(2) . . ?
X2 C10' C11 115(2) . . ?
O1' C10' C11 126(3) . . ?
X2 C10' C12 149.4(18) . . ?
O1' C10' C12 93(2) . . ?
C11 C10' C12 38.6(13) . . ?
N3 C13 N1' 50.9(9) . . ?
N3 C13 C14 114.0(16) . . ?
N1' C13 C14 140.4(14) . . ?
N3 C13 C2' 137.9(13) . . ?
N1' C13 C2' 113.1(15) . . ?
C14 C13 C2' 49.0(11) . . ?
N3 C13 H13A 123.0 . . ?
N1' C13 H13A 82.6 . . ?
C14 C13 H13A 123.0 . . ?
C2' C13 H13A 85.5 . . ?
N3 C13 H13B 84.2 . . ?
N1' C13 H13B 123.4 . . ?
C14 C13 H13B 84.0 . . ?
C2' C13 H13B 123.4 . . ?
H13A C13 H13B 100.9 . . ?
C18' C19 C18 43.6(12) . . ?
C18' C19 C20 122.8(14) . . ?
C18 C19 C20 124.8(15) . . ?
C18' C19 H19A 101.4 . . ?
C18 C19 H19A 117.6 . . ?
C20 C19 H19A 117.6 . . ?
C18' C19 H19B 118.6 . . ?
C18 C19 H19B 99.2 . . ?
C20 C19 H19B 118.6 . . ?
H19A C19 H19B 46.4 . . ?
C19 C20 C21 118.0(13) . . ?
C19 C20 C21' 116.9(13) . . ?
C21 C20 C21' 68.8(12) . . ?
C19 C20 H20A 121.0 . . ?
C21 C20 H20A 121.0 . . ?
C21' C20 H20A 84.9 . . ?
C19 C20 H20B 121.5 . . ?
C21 C20 H20B 84.0 . . ?
C21' C20 H20B 121.5 . . ?
H20A C20 H20B 66.0 . . ?
C22' X4 C22 70(2) . . ?
C22' X4 C18 154(2) . . ?
C22 X4 C18 129(2) . . ?
C22' X4 C18' 117.1(18) . . ?
C22 X4 C18' 162(3) . . ?
C18 X4 C18' 39.7(10) . . ?
C15 C14 C13 123(2) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 118(2) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C21 123(2) . . ?
C17 C16 C15 119(2) . . ?
C21 C16 C15 117.5(19) . . ?
C16 C17 C18 119(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 117(2) . . ?
C19 C18 X4 113(2) . . ?
C17 C18 X4 130(2) . . ?
N3 C21 C20 120.6(18) . . ?
N3 C21 C16 122.6(18) . . ?
C20 C21 C16 116.8(18) . . ?
X4 C22 O3 113(2) . . ?
X4 C22 C23 118.6(16) . . ?
O3 C22 C23 128(2) . . ?
C15' C14' C25 125(2) . . ?
C15' C14' H14' 117.4 . . ?
C25 C14' H14' 117.4 . . ?
C14' C15' C16' 117(2) . . ?
C14' C15' H15' 121.7 . . ?
C16' C15' H15' 121.7 . . ?
C17' C16' C15' 119(2) . . ?
C17' C16' C21' 121(2) . . ?
C15' C16' C21' 119(2) . . ?
C18' C17' C16' 119(2) . . ?
C18' C17' H17' 120.5 . . ?
C16' C17' H17' 120.5 . . ?
C19 C18' C17' 121(2) . . ?
C19 C18' X4 109(2) . . ?
C17' C18' X4 129.1(19) . . ?
N3' C21' C20 119.5(18) . . ?
N3' C21' C16' 122.3(19) . . ?
C20 C21' C16' 117.9(19) . . ?
X4 C22' O3' 123(2) . . ?
X4 C22' C23 118.7(16) . . ?
O3' C22' C23 115.0(18) . . ?
N5 C25 N3' 50.3(9) . . ?
N5 C25 C26 113.6(16) . . ?
N3' C25 C26 138.5(13) . . ?
N5 C25 C14' 138.0(13) . . ?
N3' C25 C14' 112.2(15) . . ?
C26 C25 C14' 49.7(11) . . ?
N5 C25 H25A 123.2 . . ?
N3' C25 H25A 84.3 . . ?
C26 C25 H25A 123.2 . . ?
C14' C25 H25A 84.9 . . ?
N5 C25 H25B 84.6 . . ?
N3' C25 H25B 123.9 . . ?
C26 C25 H25B 84.8 . . ?
C14' C25 H25B 123.9 . . ?
H25A C25 H25B 99.7 . . ?
C30 C31 C32 125.3(14) . . ?
C30 C31 C30' 42.0(12) . . ?
C32 C31 C30' 121.7(14) . . ?
C30 C31 H31A 117.3 . . ?
C32 C31 H31A 117.3 . . ?
C30' C31 H31A 103.6 . . ?
C30 C31 H31B 99.7 . . ?
C32 C31 H31B 119.1 . . ?
C30' C31 H31B 119.1 . . ?
H31A C31 H31B 44.4 . . ?
C33' C32 C31 118.6(12) . . ?
C33' C32 C33 68.8(12) . . ?
C31 C32 C33 118.4(13) . . ?
C33' C32 H32A 83.4 . . ?
C31 C32 H32A 120.8 . . ?
C33 C32 H32A 120.8 . . ?
C33' C32 H32B 120.7 . . ?
C31 C32 H32B 120.7 . . ?
C33 C32 H32B 83.6 . . ?
H32A C32 H32B 67.1 . . ?
C34' X6 C34 73.3(15) . . ?
C34' X6 C30 158.1(18) . . ?
C34 X6 C30 121.1(17) . . ?
C34' X6 C30' 121.9(16) . . ?
C34 X6 C30' 156.2(17) . . ?
C30 X6 C30' 39.1(10) . . ?
C34' X6 H6C 49.4 . . ?
C34 X6 H6C 119.4 . . ?
C30 X6 H6C 119.4 . . ?
C30' X6 H6C 81.9 . . ?
C34' X6 H6D 119.1 . . ?
C34 X6 H6D 49.8 . . ?
C30 X6 H6D 81.0 . . ?
C30' X6 H6D 119.1 . . ?
H6C X6 H6D 144.6 . . ?
C27 C26 C25 123(2) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C27 C28 117(2) . . ?
C26 C27 H27 121.4 . . ?
C28 C27 H27 121.4 . . ?
C33 C28 C29 124(2) . . ?
C33 C28 C27 120.3(19) . . ?
C29 C28 C27 115(2) . . ?
C28 C29 C30 115(2) . . ?
C28 C29 H29 122.7 . . ?
C30 C29 H29 122.7 . . ?
C31 C30 X6 116(2) . . ?
C31 C30 C29 118(2) . . ?
X6 C30 C29 126(2) . . ?
C28 C33 N5 120.8(19) . . ?
C28 C33 C32 117.3(19) . . ?
N5 C33 C32 121.8(18) . . ?
O5 C34 X6 115.3(17) . . ?
O5 C34 C35 133.8(19) . . ?
X6 C34 C35 108.8(12) . . ?
C27' C26' C37 124(2) . . ?
C27' C26' H26' 118.1 . . ?
C37 C26' H26' 118.1 . . ?
C26' C27' C28' 119(2) . . ?
C26' C27' H27' 120.3 . . ?
C28' C27' H27' 120.3 . . ?
C29' C28' C33' 121(2) . . ?
C29' C28' C27' 120(2) . . ?
C33' C28' C27' 118(2) . . ?
C30' C29' C28' 119(2) . . ?
C30' C29' H29' 120.7 . . ?
C28' C29' H29' 120.7 . . ?
C29' C30' C31 120.4(19) . . ?
C29' C30' X6 130(2) . . ?
C31 C30' X6 108(2) . . ?
C32 C33' N5' 121.2(18) . . ?
C32 C33' C28' 118.6(18) . . ?
N5' C33' C28' 120.1(19) . . ?
O5' C34' X6 108.3(16) . . ?
O5' C34' C35 140(2) . . ?
X6 C34' C35 108.9(12) . . ?
O5' C34' C36 103.7(12) . 2_665 ?
X6 C34' C36 147.7(16) . 2_665 ?
C35 C34' C36 43.0(9) . 2_665 ?
N5' C37 N7 51.1(9) . . ?
N5' C37 C38 138.1(13) . . ?
N7 C37 C38 112.3(16) . . ?
N5' C37 C26' 112.6(15) . . ?
N7 C37 C26' 138.1(13) . . ?
C38 C37 C26' 49.7(11) . . ?
N5' C37 H37A 84.0 . . ?
N7 C37 H37A 123.8 . . ?
C38 C37 H37A 123.8 . . ?
C26' C37 H37A 85.0 . . ?
N5' C37 H37B 123.7 . . ?
N7 C37 H37B 84.0 . . ?
C38 C37 H37B 84.9 . . ?
C26' C37 H37B 123.7 . . ?
H37A C37 H37B 100.0 . . ?
C42 C43 C42' 40.9(10) . . ?
C42 C43 C44 125.6(10) . . ?
C42' C43 C44 125.8(10) . . ?
C42 C43 H43A 117.2 . . ?
C42' C43 H43A 100.8 . . ?
C44 C43 H43A 117.2 . . ?
C42 C43 H43B 101.0 . . ?
C42' C43 H43B 117.1 . . ?
C44 C43 H43B 117.1 . . ?
H43A C43 H43B 45.0 . . ?
C45 C44 C43 116.5(12) . . ?
C45 C44 C45' 68.8(12) . . ?
C43 C44 C45' 117.6(13) . . ?
C45 C44 H44A 121.7 . . ?
C43 C44 H44A 121.7 . . ?
C45' C44 H44A 84.5 . . ?
C45 C44 H44B 85.3 . . ?
C43 C44 H44B 121.2 . . ?
C45' C44 H44B 121.2 . . ?
H44A C44 H44B 65.5 . . ?
C39 C38 C37 123(2) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C40 119(2) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C45 124.1(19) . . ?
C41 C40 C39 119(2) . . ?
C45 C40 C39 117(2) . . ?
C40 C41 C42 118.8(18) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 X8 111.5(12) . . ?
C43 C42 C41 116.0(13) . . ?
X8 C42 C41 132.1(14) . . ?
N7 C45 C44 120.2(19) . . ?
N7 C45 C40 121.9(19) . . ?
C44 C45 C40 117.8(17) . . ?
X8 C46 O7 121(2) . . ?
X8 C46 C47 115(2) . . ?
O7 C46 C47 121(3) . . ?
C39' C38' C1 124(2) . . ?
C39' C38' H38' 117.9 . . ?
C1 C38' H38' 117.9 . . ?
C38' C39' C40' 118(2) . . ?
C38' C39' H39' 121.0 . . ?
C40' C39' H39' 121.0 . . ?
C41' C40' C39' 118(2) . . ?
C41' C40' C45' 124(2) . . ?
C39' C40' C45' 118(2) . . ?
C40' C41' C42' 119.1(19) . . ?
C40' C41' H41' 120.4 . . ?
C42' C41' H41' 120.4 . . ?
X8 C42' C43 111.1(16) . . ?
X8 C42' C41' 133(2) . . ?
C43 C42' C41' 115.7(13) . . ?
N7' C45' C44 121.9(18) . . ?
N7' C45' C40' 121.5(19) . . ?
C44 C45' C40' 116(2) . . ?
O7' C46' X8 106(3) . . ?
O7' C46' C47 142(4) . . ?
X8 C46' C47 109(2) . . ?
O7' C46' C48 101(3) . . ?
X8 C46' C48 152(2) . . ?
C47 C46' C48 47.8(15) . . ?
C46 X8 C46' 71.7(17) . . ?
C46 X8 C42' 155.4(18) . . ?
C46' X8 C42' 124.1(18) . . ?
C46 X8 C42 118.4(16) . . ?
C46' X8 C42 161(2) . . ?
C42' X8 C42 41.0(11) . . ?
C12 C11 C36 117.3(14) . . ?
C12 C11 C10 146(3) . . ?
C36 C11 C10 96(3) . . ?
C12 C11 C10' 92(3) . . ?
C36 C11 C10' 151(3) . . ?
C10 C11 C10' 54.9(16) . . ?
C11 C12 C23 126.6(16) . 14_456 ?
C11 C12 C10' 49.8(15) . . ?
C23 C12 C10' 175.5(19) 14_456 . ?
C11 C12 H12 116.7 . . ?
C23 C12 H12 116.7 14_456 . ?
C10' C12 H12 67.0 . . ?
C12 C23 C24 114.9(13) 15_556 . ?
C12 C23 C22' 108(2) 15_556 . ?
C24 C23 C22' 137(2) . . ?
C12 C23 C22 155(2) 15_556 . ?
C24 C23 C22 90.6(19) . . ?
C22' C23 C22 46.1(14) . . ?
C35 C24 C23 119.1(13) 14_456 . ?
C35 C24 H24 120.5 14_456 . ?
C23 C24 H24 120.5 . . ?
C24 C35 C36 122.8(14) 15_556 2_665 ?
C24 C35 C34' 155(2) 15_556 . ?
C36 C35 C34' 82.5(17) 2_665 . ?
C24 C35 C34 93.7(19) 15_556 . ?
C36 C35 C34 143(2) 2_665 . ?
C34' C35 C34 61.0(12) . . ?
C35 C36 C11 119.0(14) 3_565 . ?
C35 C36 C34' 54.5(11) 3_565 3_565 ?
C11 C36 C34' 172.8(17) . 3_565 ?
C35 C36 H36 120.5 3_565 . ?
C11 C36 H36 120.5 . . ?
C34' C36 H36 66.0 3_565 . ?
C48 C47 C48 120.1(17) 2_665 . ?
C48 C47 C46' 161(4) 2_665 . ?
C48 C47 C46' 79(3) . . ?
C48 C47 C46 103(3) 2_665 . ?
C48 C47 C46 137(3) . . ?
C46' C47 C46 58(2) . . ?
C47 C48 C47 119.9(17) 3_565 . ?
C47 C48 C46' 173(2) 3_565 . ?
C47 C48 C46' 53.7(18) . . ?
C47 C48 H48 120.1 3_565 . ?
C47 C48 H48 120.1 . . ?
C46' C48 H48 66.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.041

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.012 -0.009 -0.001 31443 11817 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 979459'
