Supplementary material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Partha Mukherjee'
_publ_contact_author_address     
;
Inorganic and Physical Chem Dept
Indian Institute of Science
Bangalore
Karnataka
560012
INDIA
;

_publ_contact_author_email       PSM@IPC.IISC.ERNET.IN

_publ_section_title              
;
Coordination driven self-assembly of four new
molecular boats using a flexible imidazole containing donor linker
;
loop_
_publ_author_name
'Partha Mukherjee'
'Sushobhan Ghosh'

# Attachment '2a.cif'

data_sg169ltm
_database_code_depnum_ccdc_archive 'CCDC 659976'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            sg169
_chemical_melting_point          ?
_chemical_formula_moiety         'C39.25 H62.75 Cl3 N13.25 O17.50 Pd2'
_chemical_formula_sum            'C39.25 H62.75 Cl3 N13.25 O17.50 Pd2'
_chemical_formula_weight         1308.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.786(2)
_cell_length_b                   17.297(3)
_cell_length_c                   21.718(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.913(3)
_cell_angle_gamma                90.00
_cell_volume                     5434.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3301
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      18.31

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2653
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
'none'
;

_diffrn_ambient_temperature      150(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37941
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9561
_reflns_number_gt                6667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+30.9152P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9561
_refine_ls_number_parameters     674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2508
_refine_ls_wR_factor_gt          0.2250
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.00311(5) 0.20392(4) 0.31486(4) 0.0464(2) Uani 1 1 d . . .
Pd2 Pd 0.68497(5) -0.05735(4) 0.20249(4) 0.0497(3) Uani 1 1 d . . .
N1 N 1.0870(5) 0.1116(5) 0.3105(4) 0.060(2) Uani 1 1 d . . .
N2 N 1.0040(6) 0.2175(6) 0.2225(5) 0.071(3) Uani 1 1 d . . .
N3 N 1.0024(5) 0.1892(4) 0.4073(4) 0.0487(19) Uani 1 1 d . . .
N4 N 0.9199(5) 0.2963(5) 0.3161(4) 0.057(2) Uani 1 1 d . . .
N5 N 0.7840(7) -0.1246(5) 0.1775(4) 0.065(2) Uani 1 1 d . . .
N6 N 0.6646(7) -0.0164(5) 0.1128(4) 0.064(2) Uani 1 1 d . . .
N7 N 0.7054(5) -0.1021(4) 0.2893(4) 0.0487(19) Uani 1 1 d . . .
N8 N 0.5857(5) 0.0152(5) 0.2202(4) 0.0496(19) Uani 1 1 d . . .
N9 N 0.9417(5) 0.1747(5) 0.4895(4) 0.0487(19) Uani 1 1 d . . .
N10 N 0.7987(6) 0.3709(5) 0.3000(5) 0.059(2) Uani 1 1 d . . .
N11 N 0.7158(5) -0.1111(4) 0.3921(4) 0.0496(19) Uani 1 1 d . . .
N12 N 0.5046(5) 0.1187(4) 0.2228(4) 0.0492(19) Uani 1 1 d . . .
N13 N 0.7843(7) 0.1629(6) 0.1410(5) 0.068(3) Uani 1 1 d . . .
C1 C 1.0850(9) 0.0977(7) 0.2426(7) 0.082(4) Uani 1 1 d . . .
H1A H 1.1404 0.0700 0.2382 0.099 Uiso 1 1 calc R . .
H1B H 1.0321 0.0656 0.2250 0.099 Uiso 1 1 calc R . .
C2 C 1.0792(10) 0.1709(9) 0.2072(8) 0.099(5) Uani 1 1 d . . .
H2A H 1.1372 0.1988 0.2185 0.119 Uiso 1 1 calc R . .
H2B H 1.0673 0.1604 0.1623 0.119 Uiso 1 1 calc R . .
C3 C 0.8027(10) -0.0932(8) 0.1179(6) 0.081(4) Uani 1 1 d . . .
H3A H 0.8324 -0.1323 0.0968 0.097 Uiso 1 1 calc R . .
H3B H 0.8438 -0.0491 0.1266 0.097 Uiso 1 1 calc R . .
C4 C 0.7114(11) -0.0689(8) 0.0758(7) 0.091(4) Uani 1 1 d . . .
H4A H 0.7226 -0.0427 0.0386 0.110 Uiso 1 1 calc R . .
H4B H 0.6732 -0.1140 0.0626 0.110 Uiso 1 1 calc R . .
C5 C 1.0654(6) 0.2133(6) 0.4597(5) 0.054(3) Uani 1 1 d . . .
H5 H 1.1243 0.2322 0.4597 0.065 Uiso 1 1 calc R . .
C6 C 1.0286(6) 0.2055(6) 0.5101(6) 0.059(3) Uani 1 1 d . . .
H6 H 1.0560 0.2183 0.5513 0.071 Uiso 1 1 calc R . .
C7 C 0.9287(6) 0.1671(6) 0.4280(4) 0.048(2) Uani 1 1 d . . .
H7 H 0.8746 0.1486 0.4025 0.057 Uiso 1 1 calc R . .
C8 C 0.8737(6) 0.1595(7) 0.5306(5) 0.058(3) Uani 1 1 d . . .
H8A H 0.8536 0.2084 0.5452 0.070 Uiso 1 1 calc R . .
H8B H 0.9037 0.1302 0.5672 0.070 Uiso 1 1 calc R . .
C9 C 0.7905(6) 0.1153(6) 0.4963(4) 0.044(2) Uani 1 1 d . . .
C10 C 0.7070(6) 0.1560(5) 0.4735(4) 0.047(2) Uani 1 1 d . . .
C11 C 0.6275(6) 0.1142(6) 0.4500(4) 0.050(2) Uani 1 1 d . . .
H11 H 0.5727 0.1409 0.4350 0.060 Uiso 1 1 calc R . .
C12 C 0.6266(7) 0.0346(6) 0.4479(4) 0.049(2) Uani 1 1 d . . .
C13 C 0.7097(7) -0.0047(6) 0.4662(4) 0.047(2) Uani 1 1 d . . .
C14 C 0.7902(6) 0.0353(6) 0.4903(5) 0.049(2) Uani 1 1 d . . .
C15 C 0.7095(9) -0.0903(6) 0.4559(5) 0.064(3) Uani 1 1 d . . .
H15A H 0.7612 -0.1130 0.4851 0.077 Uiso 1 1 calc R . .
H15B H 0.6531 -0.1119 0.4650 0.077 Uiso 1 1 calc R . .
C16 C 0.7068(7) -0.0635(6) 0.3424(5) 0.055(3) Uani 1 1 d . . .
H16 H 0.7020 -0.0100 0.3448 0.066 Uiso 1 1 calc R . .
C17 C 0.7172(6) -0.1787(5) 0.3083(5) 0.052(2) Uani 1 1 d . . .
H17 H 0.7210 -0.2201 0.2816 0.062 Uiso 1 1 calc R . .
C19 C 0.7223(7) -0.1844(6) 0.3692(6) 0.055(3) Uani 1 1 d . . .
H19 H 0.7292 -0.2298 0.3926 0.067 Uiso 1 1 calc R . .
C18 C 0.7040(9) 0.2444(6) 0.4760(5) 0.068(3) Uani 1 1 d . . .
H18A H 0.6476 0.2625 0.4498 0.102 Uiso 1 1 calc R . .
H18B H 0.7558 0.2653 0.4613 0.102 Uiso 1 1 calc R . .
H18C H 0.7066 0.2608 0.5186 0.102 Uiso 1 1 calc R . .
C20 C 0.5376(8) -0.0060(8) 0.4233(6) 0.076(3) Uani 1 1 d . . .
H20A H 0.5418 -0.0337 0.3857 0.114 Uiso 1 1 calc R . .
H20B H 0.4885 0.0313 0.4139 0.114 Uiso 1 1 calc R . .
H20C H 0.5251 -0.0416 0.4544 0.114 Uiso 1 1 calc R . .
C22 C 0.8813(8) -0.0075(7) 0.5106(5) 0.073(3) Uani 1 1 d . . .
H22A H 0.9304 0.0291 0.5230 0.109 Uiso 1 1 calc R . .
H22B H 0.8930 -0.0380 0.4761 0.109 Uiso 1 1 calc R . .
H22C H 0.8778 -0.0408 0.5454 0.109 Uiso 1 1 calc R . .
C21 C 0.9345(9) 0.3542(8) 0.3573(8) 0.111(6) Uani 1 1 d . . .
H21 H 0.9880 0.3609 0.3880 0.134 Uiso 1 1 calc R . .
C23 C 0.8620(10) 0.4013(9) 0.3484(9) 0.118(7) Uani 1 1 d . . .
H23 H 0.8557 0.4461 0.3708 0.142 Uiso 1 1 calc R . .
C24 C 0.8373(7) 0.3083(6) 0.2816(6) 0.060(3) Uani 1 1 d . . .
H24 H 0.8093 0.2767 0.2484 0.072 Uiso 1 1 calc R . .
C25 C 0.7072(7) 0.4035(6) 0.2758(6) 0.072(3) Uani 1 1 d . . .
H25A H 0.7141 0.4544 0.2586 0.086 Uiso 1 1 calc R . .
H25B H 0.6753 0.4095 0.3103 0.086 Uiso 1 1 calc R . .
C26 C 0.6495(6) 0.3542(6) 0.2257(5) 0.052(2) Uani 1 1 d . . .
C27 C 0.5913(7) 0.2966(6) 0.2422(5) 0.053(2) Uani 1 1 d . . .
C28 C 0.5353(7) 0.2541(5) 0.1930(5) 0.051(2) Uani 1 1 d . . .
C29 C 0.5380(7) 0.2673(6) 0.1308(5) 0.062(3) Uani 1 1 d . . .
C30 C 0.5975(8) 0.3235(7) 0.1164(6) 0.067(3) Uani 1 1 d . . .
H30 H 0.6008 0.3313 0.0746 0.081 Uiso 1 1 calc R . .
C31 C 0.6516(8) 0.3677(6) 0.1621(6) 0.064(3) Uani 1 1 d . . .
C32 C 0.7156(10) 0.4292(8) 0.1431(8) 0.100(5) Uani 1 1 d . . .
H32A H 0.7133 0.4260 0.0987 0.149 Uiso 1 1 calc R . .
H32B H 0.7778 0.4204 0.1656 0.149 Uiso 1 1 calc R . .
H32C H 0.6958 0.4796 0.1532 0.149 Uiso 1 1 calc R . .
C33 C 0.4836(9) 0.2223(9) 0.0769(6) 0.085(4) Uani 1 1 d . . .
H33A H 0.4903 0.1680 0.0858 0.128 Uiso 1 1 calc R . .
H33B H 0.5061 0.2337 0.0394 0.128 Uiso 1 1 calc R . .
H33C H 0.4196 0.2364 0.0706 0.128 Uiso 1 1 calc R . .
C34 C 0.5910(8) 0.2786(7) 0.3093(5) 0.069(3) Uani 1 1 d . . .
H34A H 0.6509 0.2892 0.3348 0.104 Uiso 1 1 calc R . .
H34B H 0.5764 0.2250 0.3132 0.104 Uiso 1 1 calc R . .
H34C H 0.5455 0.3099 0.3233 0.104 Uiso 1 1 calc R . .
C35 C 0.4659(7) 0.1978(6) 0.2104(6) 0.059(3) Uani 1 1 d . . .
H35A H 0.4462 0.2166 0.2476 0.071 Uiso 1 1 calc R . .
H35B H 0.4120 0.1956 0.1763 0.071 Uiso 1 1 calc R . .
C36 C 0.4625(7) 0.0616(6) 0.2495(5) 0.057(3) Uani 1 1 d . . .
H36 H 0.4089 0.0660 0.2654 0.069 Uiso 1 1 calc R . .
C37 C 0.5133(7) -0.0018(6) 0.2482(5) 0.060(3) Uani 1 1 d . . .
H37 H 0.5015 -0.0499 0.2639 0.072 Uiso 1 1 calc R . .
C38 C 0.5781(7) 0.0882(5) 0.2049(4) 0.047(2) Uani 1 1 d . . .
H38 H 0.6180 0.1150 0.1846 0.056 Uiso 1 1 calc R . .
C39 C 0.4368(13) -0.0746(11) 0.0521(9) 0.118(6) Uiso 1 1 d . . .
H39A H 0.4603 -0.0967 0.0180 0.177 Uiso 1 1 calc R . .
H39B H 0.3704 -0.0752 0.0419 0.177 Uiso 1 1 calc R . .
H39C H 0.4582 -0.1043 0.0896 0.177 Uiso 1 1 calc R . .
Cl1 Cl 0.2381(3) 0.09414(19) 0.09231(15) 0.0803(10) Uani 1 1 d . . .
O1 O 0.2540(15) 0.0219(8) 0.0747(8) 0.213(9) Uani 1 1 d . . .
O2 O 0.2380(12) 0.1510(6) 0.0510(5) 0.149(6) Uani 1 1 d . . .
O3 O 0.2548(7) 0.1111(9) 0.1549(5) 0.131(5) Uani 1 1 d . . .
O4 O 0.1369(11) 0.0852(15) 0.0793(10) 0.241(10) Uani 1 1 d . . .
Cl2 Cl 0.32899(17) 0.18692(15) 0.37742(13) 0.0555(6) Uani 1 1 d . . .
O5 O 0.3683(13) 0.2388(9) 0.3478(9) 0.199(9) Uani 1 1 d . . .
O6 O 0.3046(11) 0.1310(12) 0.3314(12) 0.244(11) Uani 1 1 d . . .
O7 O 0.3899(8) 0.1545(11) 0.4262(6) 0.178(7) Uani 1 1 d . . .
O8 O 0.2512(7) 0.2168(6) 0.3952(5) 0.104(3) Uani 1 1 d . . .
Cl3 Cl 0.0413(2) 0.4340(2) 0.1821(2) 0.0919(11) Uani 1 1 d . . .
O12 O 0.0615(14) 0.4479(18) 0.2374(6) 0.35(2) Uani 1 1 d . . .
O13 O 0.0541(19) 0.4782(16) 0.1401(9) 0.309(15) Uani 1 1 d . . .
O14 O -0.0557(8) 0.4469(8) 0.1678(7) 0.144(5) Uani 1 1 d . . .
O15 O 0.0632(8) 0.3620(6) 0.1750(11) 0.218(10) Uani 1 1 d . . .
O9 O 0.8196(7) 0.2260(7) 0.1358(5) 0.112(4) Uani 1 1 d . . .
O10 O 0.7139(7) 0.1419(5) 0.1007(4) 0.093(3) Uani 1 1 d . . .
O11 O 0.7974(12) 0.1377(11) 0.1869(8) 0.215(10) Uani 1 1 d . . .
O16 O 0.2003(10) 0.5949(7) 0.1899(6) 0.151(5) Uani 1 1 d . . .
O17 O 0.4646(8) -0.0065(8) 0.0610(7) 0.161(6) Uani 1 1 d . . .
H17A H 0.5195 -0.0044 0.0594 0.242 Uiso 1 1 calc R . .
C1S C 0.9364(10) 0.1552(8) 0.0828(14) 0.103(19) Uiso 0.25 1 d PR . .
N1S N 0.9315(10) 0.0835(8) 0.0537(14) 0.108(16) Uiso 0.25 1 d PR . .
O1S O 0.9221(13) 0.0988(8) 0.0051(14) 0.143(18) Uiso 0.25 1 d PR . .
O2S O 0.9642(9) 0.0239(8) 0.0730(14) 0.123(15) Uiso 0.25 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0317(4) 0.0378(4) 0.0706(5) 0.0027(3) 0.0123(3) 0.0029(3)
Pd2 0.0596(5) 0.0373(4) 0.0519(5) -0.0073(3) 0.0108(4) -0.0034(3)
N1 0.041(4) 0.055(5) 0.083(6) -0.006(5) 0.014(4) 0.012(4)
N2 0.056(5) 0.087(7) 0.076(6) 0.014(5) 0.030(5) 0.014(5)
N3 0.032(4) 0.043(4) 0.069(5) -0.005(4) 0.004(4) 0.001(3)
N4 0.039(4) 0.047(5) 0.084(6) -0.005(4) 0.013(4) 0.004(4)
N5 0.086(7) 0.047(5) 0.068(6) -0.015(4) 0.025(5) 0.002(5)
N6 0.096(7) 0.061(5) 0.033(4) -0.005(4) 0.014(4) 0.009(5)
N7 0.054(5) 0.033(4) 0.062(5) -0.002(4) 0.019(4) 0.000(3)
N8 0.049(5) 0.049(5) 0.048(5) -0.006(4) 0.005(4) -0.005(4)
N9 0.034(4) 0.054(5) 0.057(5) -0.016(4) 0.006(3) -0.009(3)
N10 0.050(5) 0.036(4) 0.095(7) -0.006(4) 0.023(5) 0.006(4)
N11 0.053(5) 0.039(4) 0.055(5) 0.003(4) 0.006(4) -0.006(4)
N12 0.045(4) 0.047(4) 0.055(5) 0.001(4) 0.008(4) 0.001(4)
N13 0.076(6) 0.062(6) 0.058(6) 0.031(5) -0.005(5) -0.034(5)
C1 0.085(9) 0.053(7) 0.124(12) -0.007(7) 0.057(8) 0.011(6)
C2 0.089(10) 0.096(10) 0.128(13) 0.021(9) 0.058(9) 0.030(8)
C3 0.098(10) 0.070(8) 0.085(9) -0.012(7) 0.045(8) 0.004(7)
C4 0.119(12) 0.091(10) 0.070(9) -0.009(7) 0.032(8) -0.008(9)
C5 0.033(5) 0.049(6) 0.078(7) -0.006(5) 0.008(5) -0.002(4)
C6 0.036(5) 0.057(6) 0.078(8) -0.008(5) -0.004(5) -0.007(5)
C7 0.031(4) 0.058(6) 0.054(6) -0.006(5) 0.007(4) -0.003(4)
C8 0.042(5) 0.070(7) 0.059(6) -0.021(5) 0.004(5) -0.005(5)
C9 0.034(5) 0.057(6) 0.040(5) -0.007(4) 0.006(4) -0.007(4)
C10 0.050(5) 0.051(6) 0.041(5) -0.005(4) 0.008(4) -0.004(4)
C11 0.031(5) 0.074(7) 0.044(5) -0.006(5) 0.006(4) 0.008(4)
C12 0.049(5) 0.057(6) 0.045(5) -0.009(4) 0.016(4) -0.014(5)
C13 0.053(6) 0.052(6) 0.036(5) 0.005(4) 0.012(4) -0.003(4)
C14 0.043(5) 0.050(6) 0.055(6) 0.001(5) 0.011(4) 0.006(4)
C15 0.085(8) 0.062(7) 0.043(6) 0.011(5) 0.010(5) -0.009(6)
C16 0.072(7) 0.037(5) 0.056(6) -0.007(5) 0.009(5) -0.008(5)
C17 0.046(5) 0.036(5) 0.075(7) -0.010(5) 0.017(5) 0.000(4)
C19 0.047(5) 0.040(5) 0.083(8) 0.009(5) 0.022(5) 0.003(4)
C18 0.081(8) 0.060(7) 0.063(7) -0.007(5) 0.012(6) 0.004(6)
C20 0.062(7) 0.100(10) 0.068(7) -0.016(7) 0.016(6) -0.026(7)
C22 0.059(7) 0.081(8) 0.069(7) -0.005(6) -0.010(6) 0.028(6)
C21 0.068(8) 0.085(10) 0.157(15) -0.057(10) -0.034(9) 0.029(7)
C23 0.080(9) 0.082(10) 0.170(16) -0.059(10) -0.026(10) 0.033(8)
C24 0.043(5) 0.046(6) 0.092(8) -0.005(5) 0.017(5) 0.012(4)
C25 0.052(6) 0.053(6) 0.107(10) 0.001(6) 0.009(6) 0.016(5)
C26 0.040(5) 0.045(5) 0.075(7) 0.012(5) 0.018(5) 0.015(4)
C27 0.053(6) 0.047(6) 0.060(6) 0.007(5) 0.009(5) 0.022(5)
C28 0.046(5) 0.043(5) 0.066(7) 0.007(5) 0.017(5) 0.013(4)
C29 0.055(6) 0.059(6) 0.074(8) 0.013(6) 0.020(6) 0.029(5)
C30 0.067(7) 0.075(8) 0.064(7) 0.011(6) 0.023(6) 0.032(6)
C31 0.060(7) 0.057(7) 0.082(8) 0.025(6) 0.033(6) 0.029(5)
C32 0.095(10) 0.073(9) 0.149(14) 0.031(9) 0.069(10) 0.011(8)
C33 0.076(8) 0.116(11) 0.059(7) -0.009(7) 0.005(6) 0.025(8)
C34 0.076(8) 0.070(7) 0.063(7) 0.009(6) 0.016(6) 0.013(6)
C35 0.044(5) 0.056(6) 0.076(7) -0.001(5) 0.008(5) 0.011(5)
C36 0.042(5) 0.058(6) 0.074(7) 0.001(5) 0.018(5) 0.002(5)
C37 0.050(6) 0.053(6) 0.074(7) 0.000(5) 0.008(5) -0.020(5)
C38 0.051(5) 0.039(5) 0.052(6) 0.001(4) 0.016(4) 0.004(4)
Cl1 0.114(3) 0.0635(19) 0.0642(19) -0.0065(15) 0.0192(17) -0.0384(18)
O1 0.39(3) 0.093(9) 0.219(16) 0.023(10) 0.198(18) 0.085(13)
O2 0.288(18) 0.059(6) 0.093(8) -0.010(5) 0.019(9) -0.032(8)
O3 0.090(7) 0.237(15) 0.067(6) -0.014(7) 0.020(5) 0.016(8)
O4 0.109(12) 0.37(3) 0.23(2) -0.064(19) -0.009(12) 0.032(15)
Cl2 0.0506(13) 0.0536(14) 0.0624(15) 0.0094(12) 0.0120(12) 0.0078(11)
O5 0.245(18) 0.166(13) 0.247(18) 0.107(13) 0.191(16) 0.088(13)
O6 0.124(12) 0.219(19) 0.38(3) -0.17(2) 0.031(15) -0.001(12)
O7 0.095(8) 0.32(2) 0.120(10) 0.085(12) 0.018(7) 0.068(11)
O8 0.084(6) 0.105(7) 0.146(9) 0.016(6) 0.073(6) 0.024(5)
Cl3 0.071(2) 0.097(3) 0.100(3) -0.005(2) 0.0006(18) 0.0048(18)
O12 0.26(2) 0.69(5) 0.064(8) -0.066(16) -0.037(10) 0.31(3)
O13 0.37(3) 0.38(3) 0.175(17) 0.19(2) 0.042(18) -0.08(3)
O14 0.080(7) 0.159(12) 0.179(13) -0.041(9) -0.003(8) 0.040(7)
O15 0.084(8) 0.055(7) 0.50(3) -0.036(11) 0.033(12) 0.026(6)
O9 0.104(8) 0.124(9) 0.097(7) 0.016(6) -0.004(6) -0.035(7)
O10 0.097(7) 0.095(7) 0.081(6) 0.021(5) 0.001(5) -0.030(6)
O11 0.204(16) 0.246(19) 0.155(13) 0.095(14) -0.053(12) -0.124(15)
O16 0.172(12) 0.106(9) 0.149(11) 0.002(8) -0.024(9) 0.053(9)
O17 0.135(11) 0.140(11) 0.179(13) -0.065(10) -0.036(9) -0.015(9)

_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 N4 2.020(8) . ?
Pd1 N2 2.021(10) . ?
Pd1 N3 2.027(8) . ?
Pd1 N1 2.036(8) . ?
Pd2 N7 2.002(8) . ?
Pd2 N8 2.027(8) . ?
Pd2 N5 2.031(9) . ?
Pd2 N6 2.036(8) . ?
N1 C1 1.489(16) . ?
N2 C2 1.467(15) . ?
N3 C7 1.318(11) . ?
N3 C5 1.377(12) . ?
N4 C24 1.310(13) . ?
N4 C21 1.331(15) . ?
N5 C3 1.481(15) . ?
N6 C4 1.477(15) . ?
N7 C16 1.329(12) . ?
N7 C17 1.388(12) . ?
N8 C38 1.305(12) . ?
N8 C37 1.367(12) . ?
N9 C7 1.317(12) . ?
N9 C6 1.377(11) . ?
N9 C8 1.500(12) . ?
N10 C24 1.324(12) . ?
N10 C23 1.360(16) . ?
N10 C25 1.460(13) . ?
N11 C16 1.343(12) . ?
N11 C19 1.372(12) . ?
N11 C15 1.453(13) . ?
N12 C38 1.336(12) . ?
N12 C36 1.358(12) . ?
N12 C35 1.486(12) . ?
N13 O11 1.069(14) . ?
N13 O9 1.225(12) . ?
N13 O10 1.266(12) . ?
C1 C2 1.475(18) . ?
C3 C4 1.525(19) . ?
C5 C6 1.327(15) . ?
C8 C9 1.508(12) . ?
C9 C14 1.390(13) . ?
C9 C10 1.418(13) . ?
C10 C11 1.386(13) . ?
C10 C18 1.531(14) . ?
C11 C12 1.378(14) . ?
C12 C13 1.388(13) . ?
C12 C20 1.490(13) . ?
C13 C14 1.383(13) . ?
C13 C15 1.497(14) . ?
C14 C22 1.520(13) . ?
C17 C19 1.314(14) . ?
C21 C23 1.328(17) . ?
C25 C26 1.502(15) . ?
C26 C31 1.408(15) . ?
C26 C27 1.409(14) . ?
C27 C28 1.416(14) . ?
C27 C34 1.491(15) . ?
C28 C29 1.379(14) . ?
C28 C35 1.516(14) . ?
C29 C30 1.389(17) . ?
C29 C33 1.495(16) . ?
C30 C31 1.372(17) . ?
C31 C32 1.536(16) . ?
C36 C37 1.333(14) . ?
C39 O17 1.250(19) . ?
Cl1 O2 1.331(11) . ?
Cl1 O1 1.341(12) . ?
Cl1 O3 1.362(10) . ?
Cl1 O4 1.472(17) . ?
Cl2 O5 1.307(13) . ?
Cl2 O7 1.362(11) . ?
Cl2 O6 1.384(16) . ?
Cl2 O8 1.386(8) . ?
Cl3 O12 1.200(14) . ?
Cl3 O13 1.234(14) . ?
Cl3 O15 1.305(10) . ?
Cl3 O14 1.421(11) . ?
C1S N1S 1.3880 . ?
C1S O1S 1.924(3) . ?
N1S O1S 1.0686(11) . ?
N1S O2S 1.1792(17) . ?

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
N4 Pd1 N2 92.9(4) . . ?
N4 Pd1 N3 87.6(3) . . ?
N2 Pd1 N3 179.4(4) . . ?
N4 Pd1 N1 178.1(4) . . ?
N2 Pd1 N1 85.2(4) . . ?
N3 Pd1 N1 94.3(3) . . ?
N7 Pd2 N8 92.0(3) . . ?
N7 Pd2 N5 93.1(3) . . ?
N8 Pd2 N5 174.9(3) . . ?
N7 Pd2 N6 177.6(3) . . ?
N8 Pd2 N6 89.8(3) . . ?
N5 Pd2 N6 85.2(4) . . ?
C1 N1 Pd1 106.5(7) . . ?
C2 N2 Pd1 108.8(8) . . ?
C7 N3 C5 105.8(8) . . ?
C7 N3 Pd1 123.2(6) . . ?
C5 N3 Pd1 129.7(7) . . ?
C24 N4 C21 105.5(9) . . ?
C24 N4 Pd1 128.0(7) . . ?
C21 N4 Pd1 126.2(8) . . ?
C3 N5 Pd2 107.4(7) . . ?
C4 N6 Pd2 108.3(8) . . ?
C16 N7 C17 104.1(8) . . ?
C16 N7 Pd2 126.5(6) . . ?
C17 N7 Pd2 129.3(7) . . ?
C38 N8 C37 106.7(8) . . ?
C38 N8 Pd2 125.3(7) . . ?
C37 N8 Pd2 128.0(7) . . ?
C7 N9 C6 107.5(8) . . ?
C7 N9 C8 127.7(7) . . ?
C6 N9 C8 124.7(8) . . ?
C24 N10 C23 106.2(9) . . ?
C24 N10 C25 129.2(10) . . ?
C23 N10 C25 124.6(9) . . ?
C16 N11 C19 106.1(8) . . ?
C16 N11 C15 126.8(8) . . ?
C19 N11 C15 126.7(8) . . ?
C38 N12 C36 108.0(8) . . ?
C38 N12 C35 128.1(8) . . ?
C36 N12 C35 123.6(8) . . ?
O11 N13 O9 116.8(13) . . ?
O11 N13 O10 119.5(11) . . ?
O9 N13 O10 119.8(10) . . ?
C2 C1 N1 111.4(10) . . ?
N2 C2 C1 108.5(10) . . ?
N5 C3 C4 108.8(11) . . ?
N6 C4 C3 107.4(10) . . ?
C6 C5 N3 109.1(9) . . ?
C5 C6 N9 106.6(9) . . ?
N9 C7 N3 111.0(8) . . ?
N9 C8 C9 111.9(8) . . ?
C14 C9 C10 118.4(8) . . ?
C14 C9 C8 122.5(9) . . ?
C10 C9 C8 118.9(9) . . ?
C11 C10 C9 118.8(9) . . ?
C11 C10 C18 120.3(9) . . ?
C9 C10 C18 120.9(9) . . ?
C12 C11 C10 122.3(9) . . ?
C11 C12 C13 118.6(9) . . ?
C11 C12 C20 118.9(10) . . ?
C13 C12 C20 122.4(10) . . ?
C14 C13 C12 120.3(9) . . ?
C14 C13 C15 121.7(9) . . ?
C12 C13 C15 117.8(9) . . ?
C13 C14 C9 121.3(9) . . ?
C13 C14 C22 120.5(9) . . ?
C9 C14 C22 118.2(9) . . ?
N11 C15 C13 112.9(8) . . ?
N7 C16 N11 111.8(8) . . ?
C19 C17 N7 110.3(9) . . ?
C17 C19 N11 107.6(9) . . ?
C23 C21 N4 110.5(12) . . ?
C21 C23 N10 106.3(12) . . ?
N4 C24 N10 111.4(10) . . ?
N10 C25 C26 112.8(9) . . ?
C31 C26 C27 120.4(10) . . ?
C31 C26 C25 119.5(10) . . ?
C27 C26 C25 120.2(10) . . ?
C26 C27 C28 117.9(9) . . ?
C26 C27 C34 121.5(10) . . ?
C28 C27 C34 120.6(10) . . ?
C29 C28 C27 121.5(10) . . ?
C29 C28 C35 120.5(10) . . ?
C27 C28 C35 117.8(9) . . ?
C28 C29 C30 119.0(11) . . ?
C28 C29 C33 124.2(11) . . ?
C30 C29 C33 116.7(11) . . ?
C31 C30 C29 121.9(11) . . ?
C30 C31 C26 119.3(11) . . ?
C30 C31 C32 119.5(12) . . ?
C26 C31 C32 121.2(12) . . ?
N12 C35 C28 112.4(8) . . ?
C37 C36 N12 106.2(9) . . ?
C36 C37 N8 109.2(9) . . ?
N8 C38 N12 109.9(9) . . ?
O2 Cl1 O1 118.1(8) . . ?
O2 Cl1 O3 119.2(8) . . ?
O1 Cl1 O3 118.6(10) . . ?
O2 Cl1 O4 95.1(12) . . ?
O1 Cl1 O4 94.5(13) . . ?
O3 Cl1 O4 100.5(9) . . ?
O5 Cl2 O7 112.1(11) . . ?
O5 Cl2 O6 101.5(14) . . ?
O7 Cl2 O6 107.9(13) . . ?
O5 Cl2 O8 111.1(7) . . ?
O7 Cl2 O8 112.9(8) . . ?
O6 Cl2 O8 110.7(8) . . ?
O12 Cl3 O13 125(2) . . ?
O12 Cl3 O15 107.0(16) . . ?
O13 Cl3 O15 115.2(18) . . ?
O12 Cl3 O14 102.6(11) . . ?
O13 Cl3 O14 92.4(14) . . ?
O15 Cl3 O14 112.8(8) . . ?
N1S C1S O1S 32.9 . . ?
O1S N1S O2S 121.95(15) . . ?
O1S N1S C1S 102.33(10) . . ?
O2S N1S C1S 129.8 . . ?
N1S O1S C1S 44.81(7) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.169

# Attachment '2b.cif'

data_sg190_m
_database_code_depnum_ccdc_archive 'CCDC 659977'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            sg190
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H52 N15 O14 Pd2'
_chemical_formula_sum            'C41 H52 N15 O14 Pd2'
_chemical_formula_weight         1191.78

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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.723(5)
_cell_length_b                   17.227(6)
_cell_length_c                   22.223(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.959(7)
_cell_angle_gamma                90.00
_cell_volume                     5552(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    798
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      15.86

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2428
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_T_max  0.8756
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
'none'
;

_diffrn_ambient_temperature      100(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39278
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_sigmaI/netI    0.1207
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9772
_reflns_number_gt                3951
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1788P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9772
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2181
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3359
_refine_ls_wR_factor_gt          0.2580
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.00528(6) 0.21036(6) 0.18095(5) 0.0822(4) Uani 1 1 d . . .
Pd2 Pd 0.31596(8) -0.05574(6) 0.28557(5) 0.0977(5) Uani 1 1 d . . .
N1 N 0.0078(7) 0.2286(7) 0.2714(5) 0.107(4) Uani 1 1 d . . .
N2 N -0.0774(7) 0.1178(6) 0.1912(5) 0.094(3) Uani 1 1 d . . .
N3 N 0.0041(8) 0.1882(6) 0.0916(5) 0.090(3) Uani 1 1 d . . .
N4 N 0.0908(7) 0.3013(6) 0.1739(5) 0.087(3) Uani 1 1 d . . .
N5 N 0.3342(11) -0.0179(8) 0.3747(5) 0.138(5) Uani 1 1 d . . .
N6 N 0.2156(9) -0.1276(7) 0.3072(6) 0.131(4) Uani 1 1 d . . .
N7 N 0.4166(7) 0.0197(7) 0.2716(5) 0.092(3) Uani 1 1 d . . .
N8 N 0.3000(7) -0.0965(7) 0.2007(6) 0.103(3) Uani 1 1 d . . .
N9 N 0.2147(8) 0.3736(6) 0.1903(5) 0.087(3) Uani 1 1 d . . .
N10 N 0.4987(8) 0.1234(7) 0.2719(5) 0.091(3) Uani 1 1 d . . .
N11 N 0.0619(9) 0.1728(6) 0.0092(6) 0.096(3) Uani 1 1 d . . .
N12 N 0.2987(10) -0.0994(11) 0.1009(7) 0.125(4) Uani 1 1 d . . .
C1 C 0.4158(9) 0.3012(8) 0.2550(6) 0.085(4) Uani 1 1 d . . .
C2 C 0.4686(8) 0.2592(8) 0.3014(6) 0.083(3) Uani 1 1 d . . .
C3 C 0.1692(9) 0.3129(7) 0.2103(6) 0.082(3) Uani 1 1 d . . .
H3 H 0.1909 0.2836 0.2449 0.098 Uiso 1 1 calc R . .
C4 C 0.4574(9) 0.2729(8) 0.3616(6) 0.090(4) Uani 1 1 d . . .
C5 C 0.0770(10) 0.1705(8) 0.0676(7) 0.088(4) Uani 1 1 d . . .
H5 H 0.1338 0.1577 0.0908 0.105 Uiso 1 1 calc R . .
C6 C 0.3545(9) 0.3600(8) 0.2695(7) 0.089(4) Uani 1 1 d . . .
C7 C 0.3056(12) -0.0568(10) 0.1492(9) 0.125(6) Uani 1 1 d . . .
H7 H 0.3138 -0.0033 0.1486 0.150 Uiso 1 1 calc R . .
C8 C 0.3024(8) 0.4072(7) 0.2177(6) 0.085(3) Uani 1 1 d . . .
H8A H 0.2915 0.4586 0.2328 0.102 Uiso 1 1 calc R . .
H8B H 0.3403 0.4130 0.1864 0.102 Uiso 1 1 calc R . .
C9 C 0.3959(11) 0.3287(9) 0.3734(7) 0.095(4) Uani 1 1 d . . .
H9 H 0.3894 0.3377 0.4138 0.114 Uiso 1 1 calc R . .
C10 C 0.2161(12) 0.1200(10) -0.0007(6) 0.099(4) Uani 1 1 d . . .
C11 C 0.3442(9) 0.3713(8) 0.3285(7) 0.085(4) Uani 1 1 d . . .
C12 C 0.5356(9) 0.2008(9) 0.2890(7) 0.106(4) Uani 1 1 d . . .
H12A H 0.5655 0.2201 0.2564 0.128 Uiso 1 1 calc R . .
H12B H 0.5827 0.1958 0.3252 0.128 Uiso 1 1 calc R . .
C13 C 0.4259(10) 0.0930(9) 0.2886(6) 0.091(4) Uani 1 1 d . . .
H13 H 0.3860 0.1194 0.3096 0.109 Uiso 1 1 calc R . .
C14 C 0.5061(10) 0.2274(10) 0.4164(7) 0.129(5) Uani 1 1 d . . .
H14A H 0.5472 0.1903 0.4032 0.193 Uiso 1 1 calc R . .
H14B H 0.4613 0.2007 0.4354 0.193 Uiso 1 1 calc R . .
H14C H 0.5407 0.2624 0.4453 0.193 Uiso 1 1 calc R . .
C15 C -0.0267(13) 0.1939(10) -0.0090(8) 0.116(5) Uani 1 1 d . . .
H15 H -0.0567 0.1991 -0.0492 0.139 Uiso 1 1 calc R . .
C16 C 0.4900(13) 0.0048(10) 0.2435(8) 0.123(5) Uani 1 1 d . . .
H16 H 0.5029 -0.0429 0.2273 0.147 Uiso 1 1 calc R . .
C17 C 0.2215(15) 0.0393(11) 0.0061(7) 0.109(5) Uani 1 1 d . . .
C18 C 0.4250(11) 0.2836(8) 0.1897(6) 0.113(5) Uani 1 1 d . . .
H18A H 0.3839 0.3163 0.1626 0.170 Uiso 1 1 calc R . .
H18B H 0.4097 0.2302 0.1808 0.170 Uiso 1 1 calc R . .
H18C H 0.4873 0.2932 0.1842 0.170 Uiso 1 1 calc R . .
C19 C -0.0631(11) 0.2060(8) 0.0403(9) 0.115(5) Uani 1 1 d . . .
H19 H -0.1228 0.2231 0.0411 0.138 Uiso 1 1 calc R . .
C20 C 0.2970(14) 0.1652(12) 0.0215(6) 0.114(5) Uani 1 1 d . . .
C21 C 0.2817(12) -0.1738(14) 0.1200(11) 0.135(7) Uani 1 1 d . . .
H21 H 0.2711 -0.2175 0.0952 0.162 Uiso 1 1 calc R . .
C22 C 0.2789(12) 0.4338(9) 0.3453(8) 0.135(6) Uani 1 1 d . . .
H22A H 0.2802 0.4333 0.3886 0.203 Uiso 1 1 calc R . .
H22B H 0.2173 0.4235 0.3246 0.203 Uiso 1 1 calc R . .
H22C H 0.2982 0.4838 0.3332 0.203 Uiso 1 1 calc R . .
C23 C 0.313(2) -0.0830(13) 0.0428(10) 0.209(13) Uani 1 1 d . . .
H23A H 0.2693 -0.1112 0.0132 0.251 Uiso 1 1 calc R . .
H23B H 0.3749 -0.0992 0.0383 0.251 Uiso 1 1 calc R . .
C24 C 0.5405(11) 0.0692(10) 0.2427(7) 0.110(5) Uani 1 1 d . . .
H24 H 0.5935 0.0753 0.2256 0.132 Uiso 1 1 calc R . .
C25 C 0.2834(10) -0.1718(9) 0.1805(11) 0.122(5) Uani 1 1 d . . .
H25 H 0.2749 -0.2142 0.2049 0.146 Uiso 1 1 calc R . .
C26 C 0.3773(11) 0.1216(17) 0.0447(6) 0.136(8) Uani 1 1 d . . .
H26 H 0.4320 0.1485 0.0576 0.163 Uiso 1 1 calc R . .
C27 C 0.379(3) 0.041(2) 0.0493(10) 0.191(16) Uani 1 1 d . . .
C28 C 0.303(2) 0.003(2) 0.0313(10) 0.158(11) Uani 1 1 d . . .
C29 C 0.1289(11) 0.1582(9) -0.0331(6) 0.107(4) Uani 1 1 d . . .
H29A H 0.1443 0.2071 -0.0504 0.128 Uiso 1 1 calc R . .
H29B H 0.1002 0.1252 -0.0663 0.128 Uiso 1 1 calc R . .
C30 C 0.1578(12) 0.3975(9) 0.1367(8) 0.115(5) Uani 1 1 d . . .
H30 H 0.1700 0.4384 0.1119 0.138 Uiso 1 1 calc R . .
C31 C 0.0837(11) 0.3528(9) 0.1267(7) 0.113(5) Uani 1 1 d . . .
H31 H 0.0357 0.3559 0.0936 0.136 Uiso 1 1 calc R . .
C32 C 0.2910(14) 0.2511(13) 0.0203(7) 0.162(7) Uani 1 1 d . . .
H32A H 0.2297 0.2665 0.0021 0.244 Uiso 1 1 calc R . .
H32B H 0.3343 0.2716 -0.0032 0.244 Uiso 1 1 calc R . .
H32C H 0.3050 0.2707 0.0613 0.244 Uiso 1 1 calc R . .
C33 C 0.4808(15) 0.0192(18) 0.0740(10) 0.236(14) Uani 1 1 d . . .
H33A H 0.5175 0.0655 0.0804 0.354 Uiso 1 1 calc R . .
H33B H 0.5035 -0.0135 0.0449 0.354 Uiso 1 1 calc R . .
H33C H 0.4843 -0.0080 0.1120 0.354 Uiso 1 1 calc R . .
C34 C 0.1367(16) -0.0078(11) -0.0129(8) 0.167(8) Uani 1 1 d . . .
H34A H 0.0869 0.0257 -0.0303 0.251 Uiso 1 1 calc R . .
H34B H 0.1211 -0.0339 0.0221 0.251 Uiso 1 1 calc R . .
H34C H 0.1475 -0.0455 -0.0427 0.251 Uiso 1 1 calc R . .
C35 C -0.0587(15) 0.1778(12) 0.2969(9) 0.162(7) Uiso 1 1 d . . .
H35A H -0.0348 0.1644 0.3390 0.195 Uiso 1 1 calc R . .
H35B H -0.1175 0.2038 0.2951 0.195 Uiso 1 1 calc R . .
C36 C -0.0688(16) 0.1087(13) 0.2585(10) 0.173(8) Uiso 1 1 d . . .
H36 H -0.0126 0.0783 0.2713 0.208 Uiso 1 1 calc R . .
C37 C 0.2750(16) -0.0699(14) 0.4096(11) 0.182(8) Uiso 1 1 d . . .
H37 H 0.2595 -0.0420 0.4450 0.218 Uiso 1 1 calc R . .
C38 C 0.1881(16) -0.0955(14) 0.3676(11) 0.187(8) Uiso 1 1 d . . .
H38A H 0.1462 -0.0520 0.3584 0.224 Uiso 1 1 calc R . .
H38B H 0.1573 -0.1356 0.3871 0.224 Uiso 1 1 calc R . .
C39 C -0.140(3) 0.062(3) 0.268(2) 0.42(3) Uiso 1 1 d . . .
H39A H -0.1408 0.0158 0.2441 0.637 Uiso 1 1 calc R . .
H39B H -0.1973 0.0892 0.2570 0.637 Uiso 1 1 calc R . .
H39C H -0.1319 0.0483 0.3108 0.637 Uiso 1 1 calc R . .
C40 C 0.3435 -0.1162 0.4265 0.77(8) Uiso 1 1 d . . .
H40A H 0.3921 -0.0889 0.4524 1.154 Uiso 1 1 calc R . .
H40B H 0.3658 -0.1352 0.3911 1.154 Uiso 1 1 calc R . .
H40C H 0.3237 -0.1592 0.4485 1.154 Uiso 1 1 calc R . .
N13 N 0.2174(9) 0.1669(8) 0.3495(7) 0.115(4) Uiso 1 1 d . . .
O1 O 0.2824(9) 0.1396(7) 0.3908(6) 0.151(4) Uiso 1 1 d . . .
O2 O 0.1823(11) 0.2275(10) 0.3601(7) 0.193(6) Uiso 1 1 d . . .
O3 O 0.2071(12) 0.1483(10) 0.3007(9) 0.210(6) Uiso 1 1 d . . .
N14 N 0.0340(13) 0.9262(12) 0.1779(9) 0.058(4) Uiso 0.50 1 d P . .
O4A O 0.0149(17) 0.9778(14) 0.1429(11) 0.126(7) Uiso 0.50 1 d P . .
O5A O 0.065(2) 0.8744(19) 0.1962(16) 0.160(11) Uiso 0.50 1 d P . .
O6A O 0.038(2) 0.9338(17) 0.2270(14) 0.165(9) Uiso 0.50 1 d P . .
O4B O -0.038(3) 0.9318(19) 0.1734(16) 0.198(12) Uiso 0.50 1 d P . .
O5B O 0.056(4) 0.981(3) 0.175(2) 0.27(2) Uiso 0.50 1 d P . .
O6B O 0.0553(15) 0.8691(13) 0.1598(11) 0.116(7) Uiso 0.50 1 d P . .
N15 N 0.3080(14) 0.6848(12) 0.3605(9) 0.066(5) Uiso 0.50 1 d P . .
O8A O 0.2791(16) 0.7009(13) 0.3120(10) 0.117(7) Uiso 0.50 1 d P . .
O9A O 0.2635(19) 0.6501(18) 0.3966(13) 0.150(9) Uiso 0.50 1 d P . .
O10A O 0.379(3) 0.702(2) 0.388(2) 0.231(15) Uiso 0.50 1 d P . .
O8B O 0.333(3) 0.722(2) 0.330(2) 0.202(14) Uiso 0.50 1 d P . .
O9B O 0.242(4) 0.709(3) 0.374(2) 0.27(2) Uiso 0.50 1 d P . .
O10B O 0.289(4) 0.625(3) 0.361(3) 0.30(2) Uiso 0.50 1 d P . .
N16 N 0.270(2) 0.6042(18) 0.1042(13) 0.244(11) Uiso 1 1 d . . .
O20 O 0.2250(19) 0.5424(16) 0.0592(13) 0.325(12) Uiso 1 1 d . . .
O21 O 0.340(3) 0.568(2) 0.1083(18) 0.42(2) Uiso 1 1 d . . .
O22 O 0.217(2) 0.6467(17) 0.0675(15) 0.332(13) Uiso 1 1 d . . .
O7 O 0.1979(9) 0.0940(7) 0.1850(6) 0.160(4) Uiso 1 1 d . . .
O11 O 0.4615(16) 0.4841(15) 0.0848(11) 0.282(10) Uiso 1 1 d . . .
C41 C 0.441(3) 0.426(3) 0.038(2) 0.313(18) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0705(6) 0.0826(7) 0.0947(8) -0.0018(5) 0.0179(5) -0.0003(5)
Pd2 0.1087(9) 0.0871(8) 0.0963(8) 0.0149(6) 0.0149(6) 0.0061(6)
N1 0.084(7) 0.127(9) 0.120(9) 0.005(7) 0.048(7) -0.013(6)
N2 0.094(7) 0.099(8) 0.094(7) 0.002(6) 0.029(6) -0.024(6)
N3 0.091(8) 0.086(7) 0.091(8) 0.000(6) 0.006(7) -0.002(6)
N4 0.088(8) 0.089(8) 0.082(7) -0.001(6) 0.007(6) -0.012(6)
N5 0.200(14) 0.124(10) 0.091(8) 0.034(8) 0.030(9) -0.022(10)
N6 0.148(11) 0.099(9) 0.153(11) 0.028(8) 0.046(9) -0.031(8)
N7 0.086(8) 0.098(9) 0.091(8) 0.005(7) 0.012(6) 0.015(7)
N8 0.093(8) 0.078(8) 0.137(11) 0.015(8) 0.015(7) 0.007(6)
N9 0.102(8) 0.080(7) 0.078(7) 0.011(6) 0.013(6) -0.011(6)
N10 0.080(7) 0.105(9) 0.092(8) -0.014(7) 0.025(6) -0.004(7)
N11 0.098(9) 0.094(8) 0.096(10) -0.002(7) 0.018(8) -0.009(7)
N12 0.155(12) 0.120(13) 0.097(12) -0.024(10) 0.012(9) 0.033(10)
C1 0.083(8) 0.104(10) 0.076(9) 0.011(8) 0.031(7) -0.028(8)
C2 0.076(8) 0.099(10) 0.075(9) -0.003(8) 0.017(7) -0.012(7)
C3 0.090(9) 0.077(9) 0.078(8) 0.011(7) 0.015(8) -0.008(7)
C4 0.086(9) 0.097(10) 0.089(11) 0.013(8) 0.020(8) -0.014(8)
C5 0.094(10) 0.103(10) 0.066(10) 0.002(7) 0.015(8) 0.001(8)
C6 0.081(9) 0.088(9) 0.101(11) -0.007(8) 0.026(8) -0.025(8)
C7 0.169(16) 0.100(12) 0.103(13) -0.028(11) 0.016(11) 0.029(11)
C8 0.087(9) 0.076(8) 0.092(9) 0.005(7) 0.017(7) -0.023(7)
C9 0.115(11) 0.101(10) 0.074(9) -0.016(9) 0.027(9) -0.020(9)
C10 0.129(13) 0.117(13) 0.058(8) 0.004(8) 0.033(8) 0.002(11)
C11 0.093(9) 0.096(10) 0.072(9) -0.003(8) 0.029(8) -0.024(8)
C12 0.074(9) 0.131(13) 0.122(12) -0.011(10) 0.038(8) 0.004(9)
C13 0.095(11) 0.086(10) 0.090(9) -0.012(8) 0.012(8) 0.009(8)
C14 0.102(11) 0.161(15) 0.120(12) 0.040(11) 0.011(9) -0.009(10)
C15 0.115(14) 0.146(15) 0.082(11) -0.011(10) 0.002(10) -0.017(11)
C16 0.135(14) 0.088(12) 0.153(14) 0.011(10) 0.046(12) 0.048(11)
C17 0.149(16) 0.116(14) 0.065(9) -0.005(9) 0.028(10) 0.007(12)
C18 0.146(13) 0.125(12) 0.079(9) 0.007(8) 0.045(9) -0.030(10)
C19 0.093(10) 0.099(11) 0.138(14) -0.016(10) -0.026(11) -0.003(8)
C20 0.144(16) 0.146(16) 0.059(9) -0.006(9) 0.040(10) -0.035(14)
C21 0.123(13) 0.130(18) 0.148(18) -0.053(15) 0.007(12) 0.017(12)
C22 0.155(15) 0.118(12) 0.151(15) -0.021(11) 0.076(12) 0.007(11)
C23 0.37(4) 0.154(19) 0.095(15) -0.022(13) 0.001(18) 0.12(2)
C24 0.104(11) 0.097(11) 0.140(13) 0.006(10) 0.055(10) 0.037(10)
C25 0.108(12) 0.075(11) 0.182(19) -0.017(12) 0.021(12) 0.008(8)
C26 0.062(9) 0.30(3) 0.050(8) 0.004(13) 0.010(7) -0.009(14)
C27 0.28(4) 0.23(3) 0.078(14) 0.018(17) 0.064(19) 0.18(3)
C28 0.18(2) 0.23(3) 0.065(12) -0.019(14) 0.012(14) 0.04(2)
C29 0.126(12) 0.122(12) 0.072(9) 0.017(8) 0.019(9) -0.002(10)
C30 0.129(13) 0.089(10) 0.130(13) 0.032(10) 0.033(11) -0.012(10)
C31 0.106(11) 0.103(11) 0.118(12) 0.019(10) -0.018(9) -0.025(9)
C32 0.20(2) 0.18(2) 0.097(13) 0.014(13) 0.003(12) -0.044(17)
C33 0.18(2) 0.38(4) 0.156(19) 0.08(2) 0.063(16) 0.14(2)
C34 0.25(2) 0.122(14) 0.123(14) -0.028(11) -0.001(14) -0.027(16)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.020(11) . ?
Pd1 N1 2.029(11) . ?
Pd1 N4 2.033(10) . ?
Pd1 N2 2.042(9) . ?
Pd2 N8 1.989(14) . ?
Pd2 N7 2.036(11) . ?
Pd2 N6 2.048(11) . ?
Pd2 N5 2.057(12) . ?
N1 C35 1.50(2) . ?
N2 C36 1.49(2) . ?
N3 C5 1.313(15) . ?
N3 C19 1.409(17) . ?
N4 C3 1.304(14) . ?
N4 C31 1.364(16) . ?
N5 C37 1.55(2) . ?
N6 C38 1.57(2) . ?
N7 C13 1.318(15) . ?
N7 C16 1.361(17) . ?
N8 C7 1.346(18) . ?
N8 C25 1.381(18) . ?
N9 C3 1.357(14) . ?
N9 C30 1.395(17) . ?
N9 C8 1.449(14) . ?
N10 C13 1.302(16) . ?
N10 C24 1.345(16) . ?
N10 C12 1.466(17) . ?
N11 C5 1.280(15) . ?
N11 C15 1.347(18) . ?
N11 C29 1.496(17) . ?
N12 C7 1.291(17) . ?
N12 C23 1.38(2) . ?
N12 C21 1.39(2) . ?
C1 C2 1.384(17) . ?
C1 C6 1.430(18) . ?
C1 C18 1.512(16) . ?
C2 C4 1.395(17) . ?
C2 C12 1.467(17) . ?
C4 C9 1.377(18) . ?
C4 C14 1.522(18) . ?
C6 C11 1.360(17) . ?
C6 C8 1.507(17) . ?
C9 C11 1.360(18) . ?
C10 C17 1.40(2) . ?
C10 C20 1.44(2) . ?
C10 C29 1.511(19) . ?
C11 C22 1.532(18) . ?
C15 C19 1.32(2) . ?
C16 C24 1.34(2) . ?
C17 C28 1.38(3) . ?
C17 C34 1.49(2) . ?
C20 C26 1.42(2) . ?
C20 C32 1.48(2) . ?
C21 C25 1.34(2) . ?
C23 C28 1.51(4) . ?
C26 C27 1.39(3) . ?
C27 C28 1.31(4) . ?
C27 C33 1.55(4) . ?
C30 C31 1.322(18) . ?
C35 C36 1.46(2) . ?
C36 C39 1.37(5) . ?
C37 C40 1.29(2) . ?
C37 C38 1.51(3) . ?
N13 O3 1.117(17) . ?
N13 O2 1.206(16) . ?
N13 O1 1.295(15) . ?
N14 O5B 1.00(5) . ?
N14 O4B 1.05(3) . ?
N14 O5A 1.05(3) . ?
N14 O6A 1.09(3) . ?
N14 O6B 1.13(3) . ?
N14 O4A 1.18(3) . ?
O4A O5B 0.86(5) . ?
O4A O4B 1.37(4) . ?
O5A O6B 0.80(3) . ?
O5A O6A 1.33(4) . ?
O5A O4B 1.80(5) . ?
O6A O5B 1.48(5) . ?
O6A O4B 1.48(4) . ?
O4B O5B 1.62(6) . ?
O4B O6B 1.81(4) . ?
N15 O8B 1.04(4) . ?
N15 O10B 1.07(5) . ?
N15 O8A 1.12(3) . ?
N15 O10A 1.14(4) . ?
N15 O9B 1.14(5) . ?
N15 O9A 1.27(3) . ?
O8A O8B 0.91(4) . ?
O8A O9B 1.58(5) . ?
O8A O10B 1.69(6) . ?
O9A O10B 1.02(5) . ?
O9A O9B 1.15(5) . ?
O10A O8B 1.37(5) . ?
O8B O9B 1.80(6) . ?
O9B O10B 1.65(7) . ?
N16 O21 1.20(4) . ?
N16 O22 1.26(3) . ?
N16 O20 1.53(3) . ?
O20 O22 1.81(4) . ?
O11 C41 1.44(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 N1 178.0(4) . . ?
N3 Pd1 N4 88.3(4) . . ?
N1 Pd1 N4 92.9(4) . . ?
N3 Pd1 N2 93.3(4) . . ?
N1 Pd1 N2 85.4(4) . . ?
N4 Pd1 N2 177.7(5) . . ?
N8 Pd2 N7 92.8(5) . . ?
N8 Pd2 N6 92.1(5) . . ?
N7 Pd2 N6 175.0(5) . . ?
N8 Pd2 N5 177.7(5) . . ?
N7 Pd2 N5 88.1(5) . . ?
N6 Pd2 N5 86.9(5) . . ?
C35 N1 Pd1 112.5(10) . . ?
C36 N2 Pd1 104.2(11) . . ?
C5 N3 C19 103.4(12) . . ?
C5 N3 Pd1 125.0(10) . . ?
C19 N3 Pd1 129.8(12) . . ?
C3 N4 C31 108.5(11) . . ?
C3 N4 Pd1 124.4(9) . . ?
C31 N4 Pd1 126.5(10) . . ?
C37 N5 Pd2 108.0(12) . . ?
C38 N6 Pd2 106.9(11) . . ?
C13 N7 C16 105.1(13) . . ?
C13 N7 Pd2 127.6(11) . . ?
C16 N7 Pd2 127.3(13) . . ?
C7 N8 C25 103.6(15) . . ?
C7 N8 Pd2 127.7(11) . . ?
C25 N8 Pd2 128.6(14) . . ?
C3 N9 C30 104.4(11) . . ?
C3 N9 C8 128.7(11) . . ?
C30 N9 C8 126.9(12) . . ?
C13 N10 C24 109.1(13) . . ?
C13 N10 C12 125.3(12) . . ?
C24 N10 C12 125.2(13) . . ?
C5 N11 C15 107.6(13) . . ?
C5 N11 C29 127.9(14) . . ?
C15 N11 C29 124.4(15) . . ?
C7 N12 C23 131(2) . . ?
C7 N12 C21 105.3(16) . . ?
C23 N12 C21 122.9(19) . . ?
C2 C1 C6 119.8(12) . . ?
C2 C1 C18 118.6(13) . . ?
C6 C1 C18 121.5(13) . . ?
C1 C2 C4 118.8(13) . . ?
C1 C2 C12 121.8(12) . . ?
C4 C2 C12 119.4(13) . . ?
N4 C3 N9 110.5(11) . . ?
C9 C4 C2 119.5(13) . . ?
C9 C4 C14 116.2(14) . . ?
C2 C4 C14 124.2(15) . . ?
N11 C5 N3 113.2(13) . . ?
C11 C6 C1 119.9(13) . . ?
C11 C6 C8 122.1(14) . . ?
C1 C6 C8 118.0(12) . . ?
N12 C7 N8 114.2(17) . . ?
N9 C8 C6 113.9(10) . . ?
C11 C9 C4 122.6(13) . . ?
C17 C10 C20 118.2(17) . . ?
C17 C10 C29 120.9(16) . . ?
C20 C10 C29 120.9(16) . . ?
C6 C11 C9 119.3(14) . . ?
C6 C11 C22 121.0(14) . . ?
C9 C11 C22 119.7(13) . . ?
N10 C12 C2 116.2(11) . . ?
N10 C13 N7 110.7(13) . . ?
C19 C15 N11 107.8(14) . . ?
C24 C16 N7 109.6(14) . . ?
C28 C17 C10 122(2) . . ?
C28 C17 C34 120(2) . . ?
C10 C17 C34 118.8(18) . . ?
C15 C19 N3 108.0(15) . . ?
C26 C20 C10 115.3(17) . . ?
C26 C20 C32 125.2(19) . . ?
C10 C20 C32 119.4(18) . . ?
C25 C21 N12 108.1(17) . . ?
N12 C23 C28 109.4(17) . . ?
C16 C24 N10 105.5(13) . . ?
C21 C25 N8 108.7(18) . . ?
C27 C26 C20 124(2) . . ?
C28 C27 C26 119(3) . . ?
C28 C27 C33 135(3) . . ?
C26 C27 C33 106(4) . . ?
C27 C28 C17 122(3) . . ?
C27 C28 C23 113(3) . . ?
C17 C28 C23 125(3) . . ?
N11 C29 C10 111.9(11) . . ?
C31 C30 N9 109.1(13) . . ?
C30 C31 N4 107.4(13) . . ?
C36 C35 N1 105.3(17) . . ?
C39 C36 C35 113(3) . . ?
C39 C36 N2 107(3) . . ?
C35 C36 N2 119.0(18) . . ?
C40 C37 C38 122(2) . . ?
C40 C37 N5 91.4(15) . . ?
C38 C37 N5 110.4(19) . . ?
C37 C38 N6 108.4(18) . . ?
O3 N13 O2 116.6(18) . . ?
O3 N13 O1 122.9(18) . . ?
O2 N13 O1 117.8(16) . . ?
O5B N14 O4B 104(4) . . ?
O5B N14 O5A 134(4) . . ?
O4B N14 O5A 118(3) . . ?
O5B N14 O6A 89(3) . . ?
O4B N14 O6A 88(3) . . ?
O5A N14 O6A 77(2) . . ?
O5B N14 O6B 133(4) . . ?
O4B N14 O6B 113(3) . . ?
O5A N14 O6B 43(2) . . ?
O6A N14 O6B 120(3) . . ?
O5B N14 O4A 45(3) . . ?
O4B N14 O4A 75(2) . . ?
O5A N14 O4A 158(3) . . ?
O6A N14 O4A 122(3) . . ?
O6B N14 O4A 118(2) . . ?
O5B O4A N14 56(4) . . ?
O5B O4A O4B 90(5) . . ?
N14 O4A O4B 47.9(17) . . ?
O6B O5A N14 74(3) . . ?
O6B O5A O6A 126(4) . . ?
N14 O5A O6A 53(2) . . ?
O6B O5A O4B 78(3) . . ?
N14 O5A O4B 30.8(17) . . ?
O6A O5A O4B 53.9(19) . . ?
N14 O6A O5A 50.2(19) . . ?
N14 O6A O5B 43(2) . . ?
O5A O6A O5B 85(3) . . ?
N14 O6A O4B 45.1(18) . . ?
O5A O6A O4B 80(2) . . ?
O5B O6A O4B 66(3) . . ?
N14 O4B O4A 57(2) . . ?
N14 O4B O6A 47(2) . . ?
O4A O4B O6A 89(3) . . ?
N14 O4B O5B 37(2) . . ?
O4A O4B O5B 32(2) . . ?
O6A O4B O5B 57(2) . . ?
N14 O4B O5A 30.8(18) . . ?
O4A O4B O5A 86(2) . . ?
O6A O4B O5A 46.5(17) . . ?
O5B O4B O5A 67(3) . . ?
N14 O4B O6B 35.1(18) . . ?
O4A O4B O6B 76(2) . . ?
O6A O4B O6B 70(2) . . ?
O5B O4B O6B 69(3) . . ?
O5A O4B O6B 25.6(12) . . ?
O4A O5B N14 79(5) . . ?
O4A O5B O6A 115(6) . . ?
N14 O5B O6A 48(3) . . ?
O4A O5B O4B 58(4) . . ?
N14 O5B O4B 39(3) . . ?
O6A O5B O4B 57(2) . . ?
O5A O6B N14 63(3) . . ?
O5A O6B O4B 77(3) . . ?
N14 O6B O4B 32.4(15) . . ?
O8B N15 O10B 136(5) . . ?
O8B N15 O8A 49(2) . . ?
O10B N15 O8A 101(4) . . ?
O8B N15 O10A 78(3) . . ?
O10B N15 O10A 117(4) . . ?
O8A N15 O10A 127(3) . . ?
O8B N15 O9B 111(4) . . ?
O10B N15 O9B 96(4) . . ?
O8A N15 O9B 88(3) . . ?
O10A N15 O9B 120(4) . . ?
O8B N15 O9A 168(3) . . ?
O10B N15 O9A 51(3) . . ?
O8A N15 O9A 125(3) . . ?
O10A N15 O9A 108(3) . . ?
O9B N15 O9A 57(3) . . ?
O8B O8A N15 60(3) . . ?
O8B O8A O9B 89(4) . . ?
N15 O8A O9B 46(2) . . ?
O8B O8A O10B 92(4) . . ?
N15 O8A O10B 38(2) . . ?
O9B O8A O10B 60(3) . . ?
O10B O9A O9B 99(5) . . ?
O10B O9A N15 54(3) . . ?
O9B O9A N15 56(3) . . ?
N15 O10A O8B 48(2) . . ?
O8A O8B N15 70(3) . . ?
O8A O8B O10A 125(5) . . ?
N15 O8B O10A 55(3) . . ?
O8A O8B O9B 61(3) . . ?
N15 O8B O9B 36(2) . . ?
O10A O8B O9B 76(3) . . ?
N15 O9B O9A 67(4) . . ?
N15 O9B O8A 45(2) . . ?
O9A O9B O8A 101(4) . . ?
N15 O9B O10B 40(3) . . ?
O9A O9B O10B 38(3) . . ?
O8A O9B O10B 63(3) . . ?
N15 O9B O8B 32(2) . . ?
O9A O9B O8B 100(4) . . ?
O8A O9B O8B 30.2(16) . . ?
O10B O9B O8B 69(3) . . ?
O9A O10B N15 75(4) . . ?
O9A O10B O9B 44(3) . . ?
N15 O10B O9B 44(3) . . ?
O9A O10B O8A 100(5) . . ?
N15 O10B O8A 41(2) . . ?
O9B O10B O8A 56(3) . . ?
O21 N16 O22 141(4) . . ?
O21 N16 O20 87(3) . . ?
O22 N16 O20 80(2) . . ?
N16 O20 O22 43.2(15) . . ?
N16 O22 O20 56.4(19) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.122