# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  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
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data_c:
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
[(+-)-2,7,12-tripropoxy-3,8,13-tris(4-pyridylcarboxy)-10,15-
dihydro-5H-tribenzo[a,d,g]cyclononene]silver (I)
cobalt(III) bis(dicarbollide) hydrate dimethylformamide
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59.50 H86.50 Ag B18 Co N5.50 O12.50'
_chemical_formula_weight         1440.22

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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.324(3)
_cell_length_b                   18.828(5)
_cell_length_c                   21.852(6)
_cell_angle_alpha                69.016(6)
_cell_angle_beta                 84.428(10)
_cell_angle_gamma                75.039(10)
_cell_volume                     3831.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1492
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'station I19 Diamond Light Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28657
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         26.57
_reflns_number_total             15549
_reflns_number_gt                13623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
One propyl group was modelled over two positions and the anisotropic displacement 
parameters of terminal methyl group constrained to be chemically reasonable. One DMF 
molecule was modelled as disordered and its bond lengths restrained to be chemically 
reasonable, the other DMF molecule refined as half occupancy. The two molecules of water 
were refined at half occupancy
;

_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)+(0.1462P)²+7.7276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15549
_refine_ls_number_parameters     869
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2426
_refine_ls_wR_factor_gt          0.2334
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_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
Ag1 Ag 0.01390(4) 0.272712(19) 0.240445(16) 0.03699(14) Uani 1 1 d . . .
Co1 Co 0.40731(6) 0.29608(3) 0.16594(3) 0.02600(16) Uani 1 1 d . . .
O1 O -0.5099(3) -0.38063(18) 0.18080(15) 0.0338(7) Uani 1 1 d . . .
N1 N -0.1040(4) -0.6019(2) 0.22035(18) 0.0323(8) Uani 1 1 d . . .
O3 O -0.7314(3) -0.39074(19) 0.25964(16) 0.0387(7) Uani 1 1 d . . .
O4 O -0.8719(4) -0.1332(2) 0.40503(15) 0.0487(9) Uani 1 1 d . . .
C5 C -0.7230(5) -0.3177(3) 0.2193(2) 0.0327(9) Uani 1 1 d . . .
C3 C -0.5966(4) -0.2422(3) 0.13322(19) 0.0300(9) Uani 1 1 d . . .
H3 H -0.5202 -0.2408 0.1052 0.036 Uiso 1 1 calc R . .
C2 C -0.6935(4) -0.1724(2) 0.12711(19) 0.0267(8) Uani 1 1 d . . .
C16 C -0.6091(5) -0.0050(2) 0.11948(19) 0.0295(9) Uani 1 1 d . . .
C21 C -0.5727(5) -0.0616(2) 0.08932(19) 0.0293(9) Uani 1 1 d . . .
N3 N -0.0440(4) 0.1781(2) 0.21440(17) 0.0313(8) Uani 1 1 d . . .
C7 C -0.8027(4) -0.1757(2) 0.17016(19) 0.0281(8) Uani 1 1 d . . .
N2 N -0.9934(4) -0.2161(2) 0.64062(17) 0.0370(9) Uani 1 1 d . . .
O5 O -1.0286(5) -0.0267(2) 0.40879(17) 0.0628(12) Uani 1 1 d . . .
C14 C -0.7874(5) -0.0180(2) 0.20858(19) 0.0315(9) Uani 1 1 d . . .
C9 C -0.8608(4) -0.0754(2) 0.22477(19) 0.0290(9) Uani 1 1 d . . .
C1 C -0.6734(5) -0.0978(2) 0.07248(19) 0.0287(8) Uani 1 1 d . . .
H1A H -0.6429 -0.1102 0.0323 0.034 Uiso 1 1 calc R . .
H1B H -0.7608 -0.0588 0.0628 0.034 Uiso 1 1 calc R . .
C15 C -0.7529(5) 0.0265(2) 0.13814(18) 0.0302(9) Uani 1 1 d . . .
H15A H -0.8150 0.0229 0.1082 0.036 Uiso 1 1 calc R . .
H15B H -0.7662 0.0825 0.1324 0.036 Uiso 1 1 calc R . .
C4 C -0.6098(5) -0.3122(2) 0.1787(2) 0.0305(9) Uani 1 1 d . . .
C50 C 0.4965(4) 0.3285(3) 0.0758(2) 0.0310(9) Uani 1 1 d . . .
H50 H 0.5789 0.3389 0.0815 0.037 Uiso 1 1 calc R . .
C6 C -0.8163(5) -0.2492(3) 0.2150(2) 0.0319(9) Uani 1 1 d . . .
H6 H -0.8925 -0.2514 0.2431 0.038 Uiso 1 1 calc R . .
C23 C -0.3142(5) -0.4767(3) 0.2257(2) 0.0366(10) Uani 1 1 d . . .
C8 C -0.9056(4) -0.1034(2) 0.1749(2) 0.0298(9) Uani 1 1 d . . .
H8A H -0.9156 -0.0628 0.1333 0.036 Uiso 1 1 calc R . .
H8B H -0.9901 -0.1157 0.1877 0.036 Uiso 1 1 calc R . .
O9 O -0.2058(4) -0.0806(4) 0.0743(2) 0.0691(14) Uani 1 1 d . . .
C20 C -0.4393(5) -0.0860(3) 0.0731(2) 0.0361(10) Uani 1 1 d . . .
H20 H -0.4156 -0.1237 0.0518 0.043 Uiso 1 1 calc R . .
C27 C -0.3009(5) -0.5026(3) 0.1726(2) 0.0322(9) Uani 1 1 d . . .
H27 H -0.3629 -0.4778 0.1375 0.039 Uiso 1 1 calc R . .
O7 O -0.2832(4) 0.0371(3) 0.12653(19) 0.0603(12) Uani 1 1 d . . .
C51 C 0.4902(5) 0.3518(3) 0.2105(2) 0.0337(10) Uani 1 1 d . . .
H51 H 0.5159 0.3942 0.1767 0.040 Uiso 1 1 calc R . .
C10 C -0.8916(5) -0.1118(3) 0.2909(2) 0.0352(10) Uani 1 1 d . . .
H10 H -0.9444 -0.1493 0.3027 0.042 Uiso 1 1 calc R . .
C33 C -0.8783(6) -0.2040(3) 0.5382(2) 0.0457(12) Uani 1 1 d . . .
H33 H -0.8051 -0.2244 0.5145 0.055 Uiso 1 1 calc R . .
C45 C -0.1267(5) 0.0605(3) 0.2559(2) 0.0410(11) Uani 1 1 d . . .
H45 H -0.1391 0.0162 0.2922 0.049 Uiso 1 1 calc R . .
C26 C -0.1945(5) -0.5657(3) 0.1722(2) 0.0329(9) Uani 1 1 d . . .
H26 H -0.1860 -0.5837 0.1363 0.039 Uiso 1 1 calc R . .
C24 C -0.2179(6) -0.5123(3) 0.2742(3) 0.0454(12) Uani 1 1 d . . .
H24 H -0.2224 -0.4946 0.3102 0.055 Uiso 1 1 calc R . .
B12 B 0.3232(6) 0.3580(3) 0.2281(2) 0.0331(10) Uani 1 1 d . . .
H12 H 0.2510 0.4009 0.2077 0.040 Uiso 1 1 calc R . .
C32 C -0.9711(6) -0.1365(3) 0.5071(2) 0.0387(11) Uani 1 1 d . . .
B3 B 0.3516(5) 0.3911(3) 0.0810(2) 0.0319(10) Uani 1 1 d . . .
H19 H 0.3449 0.4383 0.0891 0.038 Uiso 1 1 calc R . .
C41 C -0.1694(5) 0.0732(3) 0.1954(2) 0.0388(10) Uani 1 1 d . . .
C25 C -0.1150(5) -0.5739(3) 0.2698(2) 0.0374(10) Uani 1 1 d . . .
H25 H -0.0490 -0.5977 0.3032 0.045 Uiso 1 1 calc R . .
C52 C 0.5739(5) 0.2627(3) 0.2234(2) 0.0345(10) Uani 1 1 d . . .
H52 H 0.6503 0.2508 0.1976 0.041 Uiso 1 1 calc R . .
B15 B 0.3212(6) 0.3050(3) 0.3137(2) 0.0367(11) Uani 1 1 d . . .
H15 H 0.2468 0.3175 0.3403 0.044 Uiso 1 1 calc R . .
C43 C -0.0837(5) 0.1897(3) 0.1545(2) 0.0406(11) Uani 1 1 d . . .
H43 H -0.0684 0.2337 0.1187 0.049 Uiso 1 1 calc R . .
B9 B 0.3318(6) 0.3238(3) -0.0139(2) 0.0350(11) Uani 1 1 d . . .
H9 H 0.3131 0.3305 -0.0576 0.042 Uiso 1 1 calc R . .
C44 C -0.0645(5) 0.1138(3) 0.2635(2) 0.0392(10) Uani 1 1 d . . .
H44 H -0.0343 0.1044 0.3061 0.047 Uiso 1 1 calc R . .
B2 B 0.2294(5) 0.3364(3) 0.1117(2) 0.0312(10) Uani 1 1 d . . .
H2 H 0.1523 0.3511 0.1360 0.037 Uiso 1 1 calc R . .
O8 O -0.2728(5) -0.0350(3) 0.2330(2) 0.0660(13) Uani 1 1 d . . .
C40 C -0.2468(5) 0.0174(3) 0.1880(2) 0.0420(11) Uani 1 1 d . . .
B1 B 0.3161(6) 0.2355(3) 0.1258(2) 0.0330(11) Uani 1 1 d . . .
H1 H 0.2896 0.1926 0.1586 0.040 Uiso 1 1 calc R . .
C49 C 0.4796(5) 0.2385(3) 0.1010(2) 0.0368(10) Uani 1 1 d . . .
H49 H 0.5504 0.1946 0.1213 0.044 Uiso 1 1 calc R . .
B5 B 0.2208(6) 0.2924(3) 0.0521(3) 0.0368(11) Uani 1 1 d . . .
H5 H 0.1396 0.2816 0.0451 0.044 Uiso 1 1 calc R . .
C18 C -0.3789(5) -0.0004(3) 0.1170(2) 0.0439(12) Uani 1 1 d . . .
C11 C -0.8449(6) -0.0929(3) 0.3385(2) 0.0426(12) Uani 1 1 d . . .
C17 C -0.5096(5) 0.0246(3) 0.1328(2) 0.0366(10) Uani 1 1 d . . .
H17 H -0.5328 0.0630 0.1532 0.044 Uiso 1 1 calc R . .
B7 B 0.4126(6) 0.3859(3) 0.0043(2) 0.0365(11) Uani 1 1 d . . .
H7 H 0.4409 0.4279 -0.0290 0.044 Uiso 1 1 calc R . .
C31 C -0.9623(6) -0.0910(3) 0.4355(2) 0.0437(12) Uani 1 1 d . . .
C42 C -0.1487(5) 0.1370(4) 0.1431(2) 0.0461(13) Uani 1 1 d . . .
H42 H -0.1769 0.1458 0.1003 0.055 Uiso 1 1 calc R . .
B4 B 0.3774(6) 0.2303(3) 0.0474(3) 0.0376(12) Uani 1 1 d . . .
H4 H 0.3855 0.1839 0.0380 0.045 Uiso 1 1 calc R . .
C13 C -0.7420(6) -0.0005(3) 0.2584(2) 0.0419(11) Uani 1 1 d . . .
H13 H -0.6923 0.0385 0.2473 0.050 Uiso 1 1 calc R . .
C22 C -0.4257(6) -0.4097(3) 0.2313(3) 0.0429(11) Uani 1 1 d . . .
C19 C -0.3394(5) -0.0569(4) 0.0871(2) 0.0453(12) Uani 1 1 d . . .
B8 B 0.4962(6) 0.2874(3) 0.0176(2) 0.0375(11) Uani 1 1 d . . .
H8 H 0.5717 0.2735 -0.0079 0.045 Uiso 1 1 calc R . .
B14 B 0.4347(6) 0.3667(3) 0.2816(3) 0.0404(12) Uani 1 1 d . . .
H14 H 0.4249 0.4145 0.2891 0.048 Uiso 1 1 calc R . .
O2 O -0.4353(5) -0.3849(3) 0.2750(2) 0.0782(17) Uani 1 1 d . . .
B13 B 0.5949(6) 0.3065(4) 0.2774(3) 0.0442(14) Uani 1 1 d . . .
H21 H 0.6748 0.3198 0.2825 0.053 Uiso 1 1 calc R . .
B10 B 0.4736(6) 0.1985(3) 0.2503(2) 0.0341(11) Uani 1 1 d . . .
H22 H 0.4875 0.1507 0.2424 0.041 Uiso 1 1 calc R . .
C36 C -1.0747(7) -0.1072(3) 0.5439(2) 0.0501(14) Uani 1 1 d . . .
H36 H -1.1385 -0.0593 0.5244 0.060 Uiso 1 1 calc R . .
B11 B 0.3097(5) 0.2580(3) 0.2567(2) 0.0318(10) Uani 1 1 d . . .
H11 H 0.2299 0.2434 0.2533 0.038 Uiso 1 1 calc R . .
O6 O -0.7262(7) -0.0237(3) 0.37451(19) 0.0820(17) Uani 1 1 d . B .
B6 B 0.2433(6) 0.3897(3) 0.0255(3) 0.0354(11) Uani 1 1 d . . .
H23 H 0.1749 0.4343 0.0035 0.043 Uiso 1 1 calc R . .
B16 B 0.4136(6) 0.2072(3) 0.3278(2) 0.0374(11) Uani 1 1 d . . .
H16 H 0.3917 0.1642 0.3625 0.045 Uiso 1 1 calc R . .
C28 C -0.8612(6) -0.3982(3) 0.2903(3) 0.0465(12) Uani 1 1 d . . .
H28A H -0.9292 -0.3777 0.2580 0.056 Uiso 1 1 calc R . .
H28B H -0.8828 -0.3701 0.3198 0.056 Uiso 1 1 calc R . .
C34 C -0.8928(6) -0.2424(4) 0.6052(2) 0.0474(13) Uani 1 1 d . . .
H34 H -0.8283 -0.2893 0.6265 0.057 Uiso 1 1 calc R . .
C35 C -1.0814(6) -0.1503(3) 0.6102(2) 0.0453(12) Uani 1 1 d . . .
H35 H -1.1535 -0.1314 0.6352 0.054 Uiso 1 1 calc R . .
C29 C -0.8518(6) -0.4838(3) 0.3266(3) 0.0525(14) Uani 1 1 d . . .
H29A H -0.8241 -0.5115 0.2969 0.063 Uiso 1 1 calc R . .
H29B H -0.9382 -0.4907 0.3427 0.063 Uiso 1 1 calc R . .
B17 B 0.5812(6) 0.2088(4) 0.3047(3) 0.0417(13) Uani 1 1 d . . .
H28 H 0.6543 0.1669 0.3256 0.050 Uiso 1 1 calc R . .
B18 B 0.4871(6) 0.2740(4) 0.3440(2) 0.0392(12) Uani 1 1 d . . .
H18 H 0.5053 0.2691 0.3874 0.047 Uiso 1 1 calc R . .
C12 C -0.7678(7) -0.0386(3) 0.3235(2) 0.0492(13) Uani 1 1 d . . .
C46 C -0.1657(6) -0.1420(5) 0.0462(3) 0.0667(19) Uani 1 1 d . . .
H46A H -0.2039 -0.1214 0.0037 0.080 Uiso 1 1 calc R . .
H46B H -0.2069 -0.1830 0.0717 0.080 Uiso 1 1 calc R . .
C37 C -0.5947(10) -0.0179(6) 0.3719(4) 0.095(3) Uani 1 1 d . . .
H37A H -0.5871 0.0312 0.3406 0.114 Uiso 1 1 calc R A 1
H37B H -0.5385 -0.0580 0.3580 0.114 Uiso 1 1 calc R A 1
O10 O 0.7856(4) 0.3687(3) 0.0407(2) 0.0631(12) Uani 1 1 d . . .
N4 N 0.8664(5) 0.4079(3) -0.0643(2) 0.0445(10) Uani 1 1 d . . .
C55 C 0.8660(5) 0.3964(3) 0.0000(2) 0.0401(11) Uani 1 1 d . . .
H55 H 0.9345 0.4110 0.0154 0.048 Uiso 1 1 calc R . .
C53 C 0.7642(8) 0.3906(6) -0.0940(3) 0.079(2) Uani 1 1 d . . .
H53A H 0.7012 0.3718 -0.0615 0.119 Uiso 1 1 calc R . .
H53B H 0.8049 0.3518 -0.1128 0.119 Uiso 1 1 calc R . .
H53C H 0.7196 0.4369 -0.1272 0.119 Uiso 1 1 calc R . .
C54 C 0.9696(6) 0.4373(4) -0.1073(3) 0.0586(16) Uani 1 1 d . . .
H54A H 1.0315 0.4460 -0.0830 0.088 Uiso 1 1 calc R . .
H54B H 0.9304 0.4851 -0.1405 0.088 Uiso 1 1 calc R . .
H54C H 1.0150 0.4000 -0.1270 0.088 Uiso 1 1 calc R . .
C30 C -0.7553(8) -0.5186(4) 0.3832(3) 0.0655(18) Uani 1 1 d . . .
H30A H -0.6709 -0.5072 0.3683 0.098 Uiso 1 1 calc R . .
H30B H -0.7447 -0.5738 0.4007 0.098 Uiso 1 1 calc R . .
H30C H -0.7894 -0.4967 0.4162 0.098 Uiso 1 1 calc R . .
C38 C -0.5493(15) -0.0253(6) 0.4369(5) 0.139(6) Uani 0.50 1 d P B 1
H38A H -0.6233 -0.0195 0.4656 0.167 Uiso 0.50 1 calc PR B 1
H38B H -0.5008 0.0128 0.4326 0.167 Uiso 0.50 1 calc PR B 1
N5 N -0.3115(8) -0.2252(5) 0.2772(4) 0.089(2) Uiso 1 1 d . . .
C57 C -0.4552(8) -0.1922(5) 0.2701(4) 0.076(2) Uiso 1 1 d . . .
H57A H -0.4929 -0.2197 0.2504 0.114 Uiso 1 1 calc R . .
H57B H -0.4718 -0.1385 0.2432 0.114 Uiso 1 1 calc R . .
H57C H -0.4948 -0.1968 0.3120 0.114 Uiso 1 1 calc R . .
O14 O -0.6784(14) -0.3297(8) 0.4034(7) 0.099(4) Uiso 0.50 1 d P C 1
O12 O -0.0972(10) -0.2400(6) 0.3103(5) 0.135(3) Uiso 1 1 d . . .
C58A C -0.2400(16) -0.2505(10) 0.2221(8) 0.074(4) Uiso 0.50 1 d P . .
H58A H -0.3004 -0.2651 0.2013 0.111 Uiso 0.50 1 calc PR . .
H58B H -0.1664 -0.2941 0.2392 0.111 Uiso 0.50 1 calc PR . .
H58C H -0.2082 -0.2084 0.1910 0.111 Uiso 0.50 1 calc PR . .
C58B C -0.308(2) -0.3032(12) 0.3497(10) 0.097(5) Uiso 0.50 1 d P . .
H58D H -0.3713 -0.3311 0.3477 0.146 Uiso 0.50 1 calc PR . .
H58E H -0.3303 -0.2842 0.3852 0.146 Uiso 0.50 1 calc PR . .
H58F H -0.2209 -0.3372 0.3561 0.146 Uiso 0.50 1 calc PR . .
O13 O -1.1487(11) -0.5817(6) 0.4248(5) 0.073(3) Uiso 0.50 1 d PD D 2
C56 C -0.227(2) -0.2109(12) 0.3006(9) 0.180(7) Uiso 1 1 d . . .
H56 H -0.2609 -0.1683 0.3160 0.216 Uiso 1 1 calc R . .
C39A C -0.619(3) -0.0864(11) 0.5031(8) 0.158(11) Uani 0.65 1 d P B 2
H39A H -0.7138 -0.0716 0.4991 0.237 Uiso 0.65 1 calc PR B 2
H39B H -0.5948 -0.0822 0.5423 0.237 Uiso 0.65 1 calc PR B 2
H39C H -0.5868 -0.1390 0.5045 0.237 Uiso 0.65 1 calc PR B 2
C39B C -0.457(3) -0.1097(13) 0.4622(12) 0.093(8) Uani 0.35 1 d P B 1
H39D H -0.5038 -0.1460 0.4596 0.140 Uiso 0.35 1 calc PR B 1
H39E H -0.4336 -0.1223 0.5064 0.140 Uiso 0.35 1 calc PR B 1
H39F H -0.3784 -0.1121 0.4360 0.140 Uiso 0.35 1 calc PR B 1
C47 C 0.004(2) -0.1849(13) 0.0381(6) 0.221(13) Uani 1 1 d . . .
H47A H 0.0487 -0.2142 0.0787 0.265 Uiso 1 1 calc R . .
H47B H 0.0204 -0.2143 0.0096 0.265 Uiso 1 1 calc R . .
C48 C 0.0245(12) -0.1138(11) 0.0107(8) 0.187(10) Uani 1 1 d . . .
H48A H -0.0055 -0.0922 -0.0334 0.281 Uiso 1 1 calc R . .
H48B H 0.1175 -0.1165 0.0115 0.281 Uiso 1 1 calc R . .
H48C H -0.0237 -0.0815 0.0343 0.281 Uiso 1 1 calc R . .
C59 C -0.959(2) -0.6781(13) 0.5178(11) 0.108(6) Uiso 0.50 1 d PD D 2
H59A H -1.0060 -0.6915 0.4897 0.163 Uiso 0.50 1 calc PR D 2
H59B H -0.9827 -0.7030 0.5620 0.163 Uiso 0.50 1 calc PR D 2
H59C H -0.8655 -0.6951 0.5119 0.163 Uiso 0.50 1 calc PR D 2
N6 N -0.9929(19) -0.6002(11) 0.5031(9) 0.111(5) Uiso 0.50 1 d PD D 2
C61 C -0.913(2) -0.5848(13) 0.5460(10) 0.098(5) Uiso 0.50 1 d PD D 2
H61A H -0.9286 -0.5299 0.5361 0.147 Uiso 0.50 1 calc PR D 2
H61B H -0.8204 -0.6057 0.5396 0.147 Uiso 0.50 1 calc PR D 2
H61C H -0.9368 -0.6088 0.5904 0.147 Uiso 0.50 1 calc PR D 2
C60 C -1.108(4) -0.555(3) 0.4519(19) 0.215(18) Uiso 0.50 1 d PD D 2
H60 H -1.1446 -0.5011 0.4445 0.258 Uiso 0.50 1 calc PR D 2
O15 O -0.5594(16) -0.3647(10) 0.4445(8) 0.117(5) Uiso 0.50 1 d P E 2
C38A C -0.5493(15) -0.0253(6) 0.4369(5) 0.139(6) Uani 0.50 1 d P B 2
H38C H -0.5700 0.0253 0.4402 0.167 Uiso 0.50 1 calc PR B 2
H38D H -0.4545 -0.0442 0.4390 0.167 Uiso 0.50 1 calc PR B 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
Ag1 N1 2.264(4) 1_565 ?
Ag1 N3 2.280(4) . ?
Ag1 N2 2.442(4) 2_456 ?
Co1 C51 2.035(4) . ?
Co1 C50 2.044(4) . ?
Co1 C52 2.055(5) . ?
Co1 C49 2.056(4) . ?
Co1 B3 2.067(5) . ?
Co1 B12 2.082(5) . ?
Co1 B1 2.093(5) . ?
Co1 B10 2.100(5) . ?
Co1 B2 2.101(5) . ?
Co1 B11 2.104(4) . ?
O1 C22 1.334(6) . ?
O1 C4 1.416(5) . ?
N1 C26 1.338(6) . ?
N1 C25 1.345(6) . ?
N1 Ag1 2.264(4) 1_545 ?
O3 C5 1.362(5) . ?
O3 C28 1.456(6) . ?
O4 C31 1.350(6) . ?
O4 C11 1.417(5) . ?
C5 C6 1.374(7) . ?
C5 C4 1.399(6) . ?
C3 C4 1.369(6) . ?
C3 C2 1.402(6) . ?
C2 C7 1.396(6) . ?
C2 C1 1.530(5) . ?
C16 C17 1.385(6) . ?
C16 C21 1.400(6) . ?
C16 C15 1.523(6) . ?
C21 C20 1.390(7) . ?
C21 C1 1.517(6) . ?
N3 C43 1.336(6) . ?
N3 C44 1.349(6) . ?
C7 C6 1.413(6) . ?
C7 C8 1.525(6) . ?
N2 C35 1.322(7) . ?
N2 C34 1.332(7) . ?
N2 Ag1 2.442(4) 2_456 ?
O5 C31 1.192(7) . ?
C14 C13 1.397(6) . ?
C14 C9 1.402(6) . ?
C14 C15 1.524(5) . ?
C9 C10 1.404(6) . ?
C9 C8 1.520(6) . ?
C50 C49 1.634(6) . ?
C50 B3 1.672(7) . ?
C50 B8 1.709(7) . ?
C50 B7 1.711(7) . ?
C23 C24 1.382(7) . ?
C23 C27 1.394(6) . ?
C23 C22 1.504(7) . ?
O9 C19 1.370(7) . ?
O9 C46 1.448(9) . ?
C20 C19 1.390(7) . ?
C27 C26 1.397(7) . ?
O7 C40 1.323(6) . ?
O7 C18 1.422(6) . ?
C51 C52 1.612(7) . ?
C51 B14 1.697(7) . ?
C51 B12 1.713(7) . ?
C51 B13 1.724(7) . ?
C10 C11 1.375(7) . ?
C33 C32 1.369(8) . ?
C33 C34 1.395(6) . ?
C45 C41 1.353(7) . ?
C45 C44 1.385(7) . ?
C24 C25 1.382(7) . ?
B12 B15 1.779(7) . ?
B12 B14 1.794(8) . ?
B12 B11 1.797(7) . ?
C32 C36 1.394(7) . ?
C32 C31 1.496(6) . ?
B3 B6 1.740(7) . ?
B3 B7 1.761(7) . ?
B3 B2 1.765(7) . ?
C41 C42 1.377(7) . ?
C41 C40 1.533(7) . ?
C52 B17 1.700(7) . ?
C52 B10 1.703(7) . ?
C52 B13 1.720(8) . ?
B15 B16 1.772(8) . ?
B15 B18 1.772(8) . ?
B15 B14 1.781(8) . ?
B15 B11 1.795(7) . ?
C43 C42 1.431(7) . ?
B9 B8 1.764(8) . ?
B9 B4 1.766(8) . ?
B9 B7 1.768(8) . ?
B9 B6 1.773(8) . ?
B9 B5 1.779(7) . ?
B2 B5 1.794(7) . ?
B2 B6 1.802(7) . ?
B2 B1 1.805(7) . ?
O8 C40 1.185(6) . ?
B1 C49 1.731(7) . ?
B1 B4 1.797(7) . ?
B1 B5 1.799(8) . ?
C49 B4 1.721(7) . ?
C49 B8 1.736(7) . ?
B5 B4 1.752(8) . ?
B5 B6 1.783(8) . ?
C18 C17 1.363(7) . ?
C18 C19 1.395(8) . ?
C11 C12 1.384(8) . ?
B7 B6 1.754(8) . ?
B7 B8 1.763(8) . ?
B4 B8 1.762(8) . ?
C13 C12 1.379(6) . ?
C22 O2 1.193(6) . ?
B14 B13 1.762(9) . ?
B14 B18 1.775(8) . ?
B13 B17 1.758(9) . ?
B13 B18 1.769(8) . ?
B10 B17 1.794(8) . ?
B10 B16 1.794(7) . ?
B10 B11 1.795(7) . ?
C36 C35 1.389(7) . ?
B11 B16 1.791(8) . ?
O6 C12 1.373(6) . ?
O6 C37 1.384(11) . ?
B16 B17 1.759(8) . ?
B16 B18 1.775(8) . ?
C28 C29 1.501(7) . ?
C29 C30 1.507(9) . ?
B17 B18 1.780(9) . ?
C46 C47 1.75(2) . ?
C37 C38 1.487(10) . ?
O10 C55 1.224(6) . ?
N4 C55 1.343(7) . ?
N4 C54 1.436(6) . ?
N4 C53 1.450(7) . ?
C38 C39B 1.56(2) . ?
N5 C56 1.18(2) . ?
N5 C57 1.453(11) . ?
N5 C58A 1.511(17) . ?
N5 C58B 1.73(2) . ?
O12 C56 1.317(19) . ?
C58B C56 2.03(3) . ?
O13 C60 1.07(3) . ?
C47 C48 1.32(2) . ?
C59 N6 1.34(2) . ?
N6 C61 1.45(2) . ?
N6 C60 1.56(3) . ?

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 Ag1 N3 127.48(14) 1_565 . ?
N1 Ag1 N2 101.76(14) 1_565 2_456 ?
N3 Ag1 N2 97.97(13) . 2_456 ?
C51 Co1 C50 99.84(17) . . ?
C51 Co1 C52 46.4(2) . . ?
C50 Co1 C52 98.92(17) . . ?
C51 Co1 C49 133.47(19) . . ?
C50 Co1 C49 46.98(18) . . ?
C52 Co1 C49 100.0(2) . . ?
C51 Co1 B3 96.31(19) . . ?
C50 Co1 B3 48.0(2) . . ?
C52 Co1 B3 129.66(19) . . ?
C49 Co1 B3 82.9(2) . . ?
C51 Co1 B12 49.2(2) . . ?
C50 Co1 B12 132.23(19) . . ?
C52 Co1 B12 83.6(2) . . ?
C49 Co1 B12 176.4(2) . . ?
B3 Co1 B12 94.4(2) . . ?
C51 Co1 B1 176.32(18) . . ?
C50 Co1 B1 83.83(18) . . ?
C52 Co1 B1 133.0(2) . . ?
C49 Co1 B1 49.29(19) . . ?
B3 Co1 B1 86.4(2) . . ?
B12 Co1 B1 128.2(2) . . ?
C51 Co1 B10 83.2(2) . . ?
C50 Co1 B10 129.31(19) . . ?
C52 Co1 B10 48.4(2) . . ?
C49 Co1 B10 95.4(2) . . ?
B3 Co1 B10 177.2(2) . . ?
B12 Co1 B10 87.4(2) . . ?
B1 Co1 B10 94.2(2) . . ?
C51 Co1 B2 129.4(2) . . ?
C50 Co1 B2 83.98(18) . . ?
C52 Co1 B2 175.15(19) . . ?
C49 Co1 B2 84.8(2) . . ?
B3 Co1 B2 50.10(19) . . ?
B12 Co1 B2 91.6(2) . . ?
B1 Co1 B2 51.0(2) . . ?
B10 Co1 B2 132.1(2) . . ?
C51 Co1 B11 83.97(18) . . ?
C50 Co1 B11 176.18(18) . . ?
C52 Co1 B11 83.47(19) . . ?
C49 Co1 B11 129.79(19) . . ?
B3 Co1 B11 132.2(2) . . ?
B12 Co1 B11 50.8(2) . . ?
B1 Co1 B11 92.36(19) . . ?
B10 Co1 B11 50.5(2) . . ?
B2 Co1 B11 93.8(2) . . ?
C22 O1 C4 115.5(3) . . ?
C26 N1 C25 117.8(4) . . ?
C26 N1 Ag1 121.7(3) . 1_545 ?
C25 N1 Ag1 116.9(3) . 1_545 ?
C5 O3 C28 116.5(4) . . ?
C31 O4 C11 115.9(4) . . ?
O3 C5 C6 125.5(4) . . ?
O3 C5 C4 117.0(4) . . ?
C6 C5 C4 117.5(4) . . ?
C4 C3 C2 121.4(4) . . ?
C7 C2 C3 118.1(4) . . ?
C7 C2 C1 124.4(4) . . ?
C3 C2 C1 117.5(4) . . ?
C17 C16 C21 118.5(4) . . ?
C17 C16 C15 118.0(4) . . ?
C21 C16 C15 123.5(4) . . ?
C20 C21 C16 119.6(4) . . ?
C20 C21 C1 117.5(4) . . ?
C16 C21 C1 122.9(4) . . ?
C43 N3 C44 117.5(4) . . ?
C43 N3 Ag1 122.7(3) . . ?
C44 N3 Ag1 118.5(3) . . ?
C2 C7 C6 119.2(4) . . ?
C2 C7 C8 123.7(4) . . ?
C6 C7 C8 117.0(4) . . ?
C35 N2 C34 117.7(4) . . ?
C35 N2 Ag1 117.3(3) . 2_456 ?
C34 N2 Ag1 124.7(3) . 2_456 ?
C13 C14 C9 119.6(4) . . ?
C13 C14 C15 117.7(4) . . ?
C9 C14 C15 122.8(4) . . ?
C14 C9 C10 118.9(4) . . ?
C14 C9 C8 123.8(4) . . ?
C10 C9 C8 117.3(4) . . ?
C21 C1 C2 113.5(3) . . ?
C16 C15 C14 112.7(4) . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 O1 118.2(4) . . ?
C5 C4 O1 120.3(4) . . ?
C49 C50 B3 111.3(3) . . ?
C49 C50 B8 62.5(3) . . ?
B3 C50 B8 113.6(4) . . ?
C49 C50 B7 112.5(4) . . ?
B3 C50 B7 62.7(3) . . ?
B8 C50 B7 62.0(3) . . ?
C49 C50 Co1 66.9(2) . . ?
B3 C50 Co1 66.7(2) . . ?
B8 C50 Co1 124.9(3) . . ?
B7 C50 Co1 124.5(3) . . ?
C5 C6 C7 122.2(4) . . ?
C24 C23 C27 118.5(5) . . ?
C24 C23 C22 118.6(4) . . ?
C27 C23 C22 122.8(4) . . ?
C9 C8 C7 110.2(4) . . ?
C19 O9 C46 117.6(5) . . ?
C21 C20 C19 121.7(5) . . ?
C23 C27 C26 118.6(4) . . ?
C40 O7 C18 115.5(4) . . ?
C52 C51 B14 111.6(4) . . ?
C52 C51 B12 112.0(3) . . ?
B14 C51 B12 63.5(3) . . ?
C52 C51 B13 62.0(3) . . ?
B14 C51 B13 62.0(3) . . ?
B12 C51 B13 115.0(3) . . ?
C52 C51 Co1 67.5(2) . . ?
B14 C51 Co1 125.0(3) . . ?
B12 C51 Co1 66.9(2) . . ?
B13 C51 Co1 125.4(3) . . ?
C11 C10 C9 119.7(4) . . ?
C32 C33 C34 119.0(5) . . ?
C41 C45 C44 118.3(5) . . ?
N1 C26 C27 122.8(4) . . ?
C25 C24 C23 119.2(4) . . ?
C51 B12 B15 103.4(4) . . ?
C51 B12 B14 57.8(3) . . ?
B15 B12 B14 59.8(3) . . ?
C51 B12 B11 104.2(4) . . ?
B15 B12 B11 60.3(3) . . ?
B14 B12 B11 108.1(4) . . ?
C51 B12 Co1 64.0(2) . . ?
B15 B12 Co1 118.2(3) . . ?
B14 B12 Co1 117.3(3) . . ?
B11 B12 Co1 65.2(2) . . ?
C33 C32 C36 118.8(4) . . ?
C33 C32 C31 122.5(5) . . ?
C36 C32 C31 118.6(5) . . ?
C50 B3 B6 106.4(4) . . ?
C50 B3 B7 59.7(3) . . ?
B6 B3 B7 60.1(3) . . ?
C50 B3 B2 107.6(4) . . ?
B6 B3 B2 61.9(3) . . ?
B7 B3 B2 110.9(4) . . ?
C50 B3 Co1 65.3(2) . . ?
B6 B3 Co1 120.8(3) . . ?
B7 B3 Co1 120.5(3) . . ?
B2 B3 Co1 65.9(2) . . ?
C45 C41 C42 120.1(5) . . ?
C45 C41 C40 118.2(5) . . ?
C42 C41 C40 121.6(4) . . ?
N1 C25 C24 123.0(5) . . ?
C51 C52 B17 111.2(4) . . ?
C51 C52 B10 111.9(3) . . ?
B17 C52 B10 63.6(3) . . ?
C51 C52 B13 62.2(3) . . ?
B17 C52 B13 61.9(3) . . ?
B10 C52 B13 115.4(3) . . ?
C51 C52 Co1 66.1(2) . . ?
B17 C52 Co1 124.6(3) . . ?
B10 C52 Co1 67.2(2) . . ?
B13 C52 Co1 124.4(3) . . ?
B16 B15 B18 60.1(3) . . ?
B16 B15 B12 108.2(4) . . ?
B18 B15 B12 109.1(4) . . ?
B16 B15 B14 107.5(4) . . ?
B18 B15 B14 59.9(3) . . ?
B12 B15 B14 60.5(3) . . ?
B16 B15 B11 60.3(3) . . ?
B18 B15 B11 109.3(4) . . ?
B12 B15 B11 60.4(3) . . ?
B14 B15 B11 108.7(3) . . ?
N3 C43 C42 121.3(4) . . ?
B8 B9 B4 59.9(3) . . ?
B8 B9 B7 59.9(3) . . ?
B4 B9 B7 107.4(4) . . ?
B8 B9 B6 107.2(4) . . ?
B4 B9 B6 107.1(3) . . ?
B7 B9 B6 59.4(3) . . ?
B8 B9 B5 107.4(4) . . ?
B4 B9 B5 59.2(3) . . ?
B7 B9 B5 107.6(3) . . ?
B6 B9 B5 60.3(3) . . ?
N3 C44 C45 124.2(5) . . ?
B3 B2 B5 105.1(3) . . ?
B3 B2 B6 58.4(3) . . ?
B5 B2 B6 59.5(3) . . ?
B3 B2 B1 105.8(3) . . ?
B5 B2 B1 60.0(3) . . ?
B6 B2 B1 107.3(3) . . ?
B3 B2 Co1 64.0(2) . . ?
B5 B2 Co1 116.7(3) . . ?
B6 B2 Co1 116.1(3) . . ?
B1 B2 Co1 64.3(2) . . ?
O8 C40 O7 125.5(5) . . ?
O8 C40 C41 122.8(5) . . ?
O7 C40 C41 111.7(4) . . ?
C49 B1 B4 58.4(3) . . ?
C49 B1 B5 103.5(3) . . ?
B4 B1 B5 58.3(3) . . ?
C49 B1 B2 104.9(3) . . ?
B4 B1 B2 106.4(4) . . ?
B5 B1 B2 59.7(3) . . ?
C49 B1 Co1 64.2(2) . . ?
B4 B1 Co1 116.7(3) . . ?
B5 B1 Co1 116.8(3) . . ?
B2 B1 Co1 64.7(2) . . ?
C50 C49 B4 108.9(4) . . ?
C50 C49 B1 110.4(4) . . ?
B4 C49 B1 62.7(3) . . ?
C50 C49 B8 60.8(3) . . ?
B4 C49 B8 61.3(3) . . ?
B1 C49 B8 113.8(4) . . ?
C50 C49 Co1 66.1(2) . . ?
B4 C49 Co1 122.5(3) . . ?
B1 C49 Co1 66.5(2) . . ?
B8 C49 Co1 122.7(3) . . ?
B4 B5 B9 60.0(3) . . ?
B4 B5 B6 107.3(4) . . ?
B9 B5 B6 59.7(3) . . ?
B4 B5 B2 108.8(4) . . ?
B9 B5 B2 109.2(3) . . ?
B6 B5 B2 60.5(3) . . ?
B4 B5 B1 60.8(3) . . ?
B9 B5 B1 109.3(4) . . ?
B6 B5 B1 108.4(4) . . ?
B2 B5 B1 60.3(3) . . ?
C17 C18 C19 121.6(4) . . ?
C17 C18 O7 118.5(5) . . ?
C19 C18 O7 119.6(5) . . ?
C10 C11 C12 122.1(4) . . ?
C10 C11 O4 118.5(4) . . ?
C12 C11 O4 119.3(5) . . ?
C18 C17 C16 121.3(4) . . ?
C50 B7 B6 104.1(3) . . ?
C50 B7 B3 57.5(3) . . ?
B6 B7 B3 59.3(3) . . ?
C50 B7 B8 58.9(3) . . ?
B6 B7 B8 108.2(4) . . ?
B3 B7 B8 106.7(4) . . ?
C50 B7 B9 104.7(4) . . ?
B6 B7 B9 60.5(3) . . ?
B3 B7 B9 107.1(4) . . ?
B8 B7 B9 60.0(3) . . ?
O5 C31 O4 124.5(4) . . ?
O5 C31 C32 124.4(5) . . ?
O4 C31 C32 111.1(4) . . ?
C41 C42 C43 118.6(4) . . ?
C49 B4 B5 105.9(4) . . ?
C49 B4 B8 59.8(3) . . ?
B5 B4 B8 108.7(4) . . ?
C49 B4 B9 106.5(4) . . ?
B5 B4 B9 60.8(3) . . ?
B8 B4 B9 60.0(3) . . ?
C49 B4 B1 58.9(3) . . ?
B5 B4 B1 60.9(3) . . ?
B8 B4 B1 109.3(4) . . ?
B9 B4 B1 110.1(4) . . ?
C12 C13 C14 121.3(5) . . ?
O2 C22 O1 124.4(5) . . ?
O2 C22 C23 123.6(5) . . ?
O1 C22 C23 112.0(4) . . ?
O9 C19 C20 124.4(5) . . ?
O9 C19 C18 118.3(5) . . ?
C20 C19 C18 117.3(5) . . ?
C50 B8 C49 56.6(3) . . ?
C50 B8 B4 103.7(3) . . ?
C49 B8 B4 58.9(3) . . ?
C50 B8 B7 59.1(3) . . ?
C49 B8 B7 105.4(4) . . ?
B4 B8 B7 107.8(4) . . ?
C50 B8 B9 105.0(4) . . ?
C49 B8 B9 105.9(4) . . ?
B4 B8 B9 60.1(3) . . ?
B7 B8 B9 60.2(3) . . ?
C51 B14 B13 59.7(3) . . ?
C51 B14 B18 105.2(4) . . ?
B13 B14 B18 60.0(3) . . ?
C51 B14 B15 104.0(4) . . ?
B13 B14 B15 107.8(4) . . ?
B18 B14 B15 59.8(3) . . ?
C51 B14 B12 58.7(3) . . ?
B13 B14 B12 109.2(4) . . ?
B18 B14 B12 108.3(4) . . ?
B15 B14 B12 59.7(3) . . ?
C52 B13 C51 55.8(3) . . ?
C52 B13 B17 58.5(3) . . ?
C51 B13 B17 103.5(4) . . ?
C52 B13 B14 103.6(4) . . ?
C51 B13 B14 58.2(3) . . ?
B17 B13 B14 108.2(4) . . ?
C52 B13 B18 104.8(4) . . ?
C51 B13 B18 104.3(4) . . ?
B17 B13 B18 60.6(3) . . ?
B14 B13 B18 60.3(3) . . ?
C52 B10 B17 58.1(3) . . ?
C52 B10 B16 103.0(4) . . ?
B17 B10 B16 58.7(3) . . ?
C52 B10 B11 104.7(4) . . ?
B17 B10 B11 107.2(4) . . ?
B16 B10 B11 59.9(3) . . ?
C52 B10 Co1 64.4(2) . . ?
B17 B10 Co1 117.3(3) . . ?
B16 B10 Co1 117.1(3) . . ?
B11 B10 Co1 64.8(2) . . ?
C35 C36 C32 117.8(5) . . ?
B16 B11 B15 59.2(3) . . ?
B16 B11 B10 60.0(3) . . ?
B15 B11 B10 107.2(4) . . ?
B16 B11 B12 106.6(4) . . ?
B15 B11 B12 59.4(3) . . ?
B10 B11 B12 107.1(3) . . ?
B16 B11 Co1 117.0(3) . . ?
B15 B11 Co1 116.3(3) . . ?
B10 B11 Co1 64.6(2) . . ?
B12 B11 Co1 63.9(2) . . ?
C12 O6 C37 116.3(5) . . ?
B3 B6 B7 60.5(3) . . ?
B3 B6 B9 107.8(4) . . ?
B7 B6 B9 60.1(3) . . ?
B3 B6 B5 106.6(4) . . ?
B7 B6 B5 108.0(4) . . ?
B9 B6 B5 60.0(3) . . ?
B3 B6 B2 59.7(3) . . ?
B7 B6 B2 109.5(4) . . ?
B9 B6 B2 109.1(4) . . ?
B5 B6 B2 60.1(3) . . ?
B17 B16 B15 108.0(4) . . ?
B17 B16 B18 60.5(3) . . ?
B15 B16 B18 59.9(3) . . ?
B17 B16 B11 109.0(3) . . ?
B15 B16 B11 60.5(3) . . ?
B18 B16 B11 109.3(4) . . ?
B17 B16 B10 60.6(3) . . ?
B15 B16 B10 108.3(4) . . ?
B18 B16 B10 109.4(4) . . ?
B11 B16 B10 60.1(3) . . ?
O3 C28 C29 107.5(4) . . ?
N2 C34 C33 122.8(5) . . ?
N2 C35 C36 123.9(5) . . ?
C28 C29 C30 113.2(5) . . ?
C52 B17 B13 59.6(3) . . ?
C52 B17 B16 104.6(4) . . ?
B13 B17 B16 108.4(4) . . ?
C52 B17 B18 105.2(4) . . ?
B13 B17 B18 60.0(3) . . ?
B16 B17 B18 60.2(3) . . ?
C52 B17 B10 58.3(3) . . ?
B13 B17 B10 109.1(4) . . ?
B16 B17 B10 60.6(3) . . ?
B18 B17 B10 109.2(4) . . ?
B13 B18 B15 107.9(4) . . ?
B13 B18 B14 59.7(3) . . ?
B15 B18 B14 60.3(3) . . ?
B13 B18 B16 107.2(4) . . ?
B15 B18 B16 59.9(3) . . ?
B14 B18 B16 107.6(4) . . ?
B13 B18 B17 59.4(3) . . ?
B15 B18 B17 107.1(4) . . ?
B14 B18 B17 106.7(4) . . ?
B16 B18 B17 59.3(3) . . ?
O6 C12 C13 124.0(5) . . ?
O6 C12 C11 117.6(4) . . ?
C13 C12 C11 118.3(5) . . ?
O9 C46 C47 120.8(8) . . ?
O6 C37 C38 111.3(10) . . ?
C55 N4 C54 121.6(5) . . ?
C55 N4 C53 122.2(4) . . ?
C54 N4 C53 116.3(5) . . ?
O10 C55 N4 126.0(5) . . ?
C37 C38 C39B 103.7(12) . . ?
C56 N5 C57 132.3(13) . . ?
C56 N5 C58A 103.8(13) . . ?
C57 N5 C58A 116.6(9) . . ?
C56 N5 C58B 86.2(13) . . ?
C57 N5 C58B 100.0(9) . . ?
C58A N5 C58B 112.4(11) . . ?
N5 C58B C56 35.6(7) . . ?
N5 C56 O12 135.0(19) . . ?
N5 C56 C58B 58.2(11) . . ?
O12 C56 C58B 103.9(14) . . ?
C48 C47 C46 88.5(17) . . ?
C59 N6 C61 105.7(19) . . ?
C59 N6 C60 115(2) . . ?
C61 N6 C60 139(2) . . ?
O13 C60 N6 124(4) . . ?

_diffrn_measured_fraction_theta_max 0.884
_diffrn_reflns_theta_full        26.57
_diffrn_measured_fraction_theta_full 0.884
_refine_diff_density_max         2.560
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 988765'
#######################################################################
#
#                 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_c:
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
aquodonitro[(+-)-2,7,12-tripropoxy-3,8,13-tris(4-pyridylcarboxy)-
10,15-dihydro-5H-tribenzo[a,d,g]cyclononene]cadmium(II)
diethylether dimethylformamide clathrate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H118 Cd2 N12 O35'
_chemical_formula_weight         2344.92

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   38.700(3)
_cell_length_b                   9.6729(10)
_cell_length_c                   38.853(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.954(4)
_cell_angle_gamma                90.00
_cell_volume                     13490(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4856
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9337
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85444
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         24.69
_reflns_number_total             11416
_reflns_number_gt                7036
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
Two of the three pyridyl moieties were modelled as disordered over two positions and bond 
lengths restrained to be chemically reasonable. The molecule of diethyl ether was refined as half 
occupancy and the anisotropic displacement parameters
were restrained.
;

_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)+(0.2000P)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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11416
_refine_ls_number_parameters     736
_refine_ls_number_restraints     755
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1335
_refine_ls_wR_factor_ref         0.4291
_refine_ls_wR_factor_gt          0.3850
_refine_ls_goodness_of_fit_ref   1.617
_refine_ls_restrained_S_all      1.577
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.004

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
Cd1 Cd 0.910972(17) 0.32155(10) 0.612837(18) 0.0768(4) Uani 1 1 d U . .
O1 O 0.81996(17) -0.5131(10) 0.4789(2) 0.089(2) Uani 1 1 d U . .
O4 O 0.8428(2) -0.7444(12) 0.2854(2) 0.110(3) Uani 1 1 d U C .
O5 O 0.8994(2) -0.5877(12) 0.2834(2) 0.107(3) Uani 1 1 d DU . .
O7 O 0.96353(17) -0.1246(8) 0.41724(18) 0.0735(17) Uani 1 1 d U . .
O8 O 0.95143(14) -0.1279(8) 0.48235(16) 0.0631(15) Uani 1 1 d U C .
O9 O 0.88880(17) -0.1580(8) 0.46017(19) 0.074(2) Uani 1 1 d U C .
O10 O 0.89801(17) 0.5393(9) 0.5845(2) 0.0889(19) Uani 1 1 d U . .
O11 O 0.9233(3) 0.6814(12) 0.5574(3) 0.114(3) Uani 1 1 d U . .
O12 O 0.9461(2) 0.4799(11) 0.5720(3) 0.105(3) Uani 1 1 d U . .
O13 O 0.97300(19) 0.2724(11) 0.6468(2) 0.094(2) Uani 1 1 d U . .
O14 O 1.0243(2) 0.3646(12) 0.6826(3) 0.123(3) Uani 1 1 d U . .
O15 O 0.9759(3) 0.4923(14) 0.6569(3) 0.139(4) Uani 1 1 d U . .
O16 O 0.8201(3) -0.0863(11) 0.3500(4) 0.141(4) Uiso 1 1 d U . .
O38 O 0.9105(3) 0.0913(12) 0.6413(2) 0.121(3) Uani 1 1 d U . .
N3 N 0.9121(2) 0.1884(9) 0.5631(2) 0.071(2) Uani 1 1 d U . .
N4 N 0.9232(2) 0.5688(14) 0.5713(3) 0.087(2) Uani 1 1 d U . .
N5 N 0.9915(3) 0.3777(14) 0.6633(3) 0.089(3) Uani 1 1 d U . .
N6 N 0.8422(3) -0.3111(11) 0.3597(3) 0.097(3) Uiso 1 1 d U . .
C1 C 0.9464(2) -0.6324(12) 0.4829(3) 0.068(2) Uani 1 1 d U C .
H1A H 0.9550 -0.6209 0.5102 0.081 Uiso 1 1 calc R . .
H1B H 0.9597 -0.7123 0.4778 0.081 Uiso 1 1 calc R . .
C2 C 0.9044(2) -0.6598(11) 0.4669(3) 0.067(2) Uani 1 1 d U C .
C3 C 0.8821(2) -0.5786(12) 0.4809(3) 0.072(3) Uani 1 1 d U . .
H3 H 0.8934 -0.5116 0.4996 0.087 Uiso 1 1 calc R . .
C4 C 0.8433(3) -0.5968(13) 0.4671(3) 0.077(2) Uani 1 1 d U C .
C5 C 0.8284(3) -0.6977(13) 0.4419(3) 0.075(2) Uani 1 1 d U . .
C6 C 0.8485(3) -0.7775(13) 0.4270(3) 0.076(3) Uani 1 1 d U C .
H6 H 0.8366 -0.8464 0.4090 0.091 Uiso 1 1 calc R . .
C7 C 0.8879(2) -0.7559(12) 0.4388(2) 0.065(2) Uani 1 1 d U . .
C8 C 0.9086(2) -0.8364(11) 0.4191(3) 0.068(2) Uani 1 1 d U C .
H8A H 0.8975 -0.9297 0.4127 0.082 Uiso 1 1 calc R . .
H8B H 0.9350 -0.8476 0.4358 0.082 Uiso 1 1 calc R . .
C9 C 0.9068(3) -0.7634(13) 0.3840(3) 0.071(2) Uani 1 1 d U . .
C10 C 0.8768(3) -0.7886(13) 0.3526(3) 0.084(3) Uani 1 1 d U C .
H10 H 0.8579 -0.8486 0.3541 0.100 Uiso 1 1 calc R . .
C11 C 0.8719(3) -0.7295(14) 0.3171(3) 0.085(3) Uani 1 1 d U . .
C12 C 0.9018(3) -0.6421(14) 0.3175(3) 0.090(3) Uani 1 1 d U C .
C13 C 0.9319(3) -0.6223(12) 0.3483(3) 0.075(3) Uani 1 1 d U . .
H13 H 0.9514 -0.5664 0.3467 0.091 Uiso 1 1 calc R C .
C14 C 0.9363(3) -0.6794(11) 0.3827(3) 0.067(2) Uani 1 1 d U C .
C15 C 0.9702(2) -0.6391(11) 0.4163(3) 0.067(2) Uani 1 1 d U . .
H15A H 0.9919 -0.6296 0.4087 0.080 Uiso 1 1 calc R C .
H15B H 0.9759 -0.7142 0.4349 0.080 Uiso 1 1 calc R . .
C16 C 0.9652(2) -0.5035(11) 0.4345(2) 0.0608(19) Uani 1 1 d U C .
C17 C 0.9674(2) -0.3762(11) 0.4177(2) 0.0577(19) Uani 1 1 d U . .
H17 H 0.9728 -0.3765 0.3958 0.069 Uiso 1 1 calc R C .
C18 C 0.9620(2) -0.2532(12) 0.4319(2) 0.0593(19) Uani 1 1 d U C .
C19 C 0.9555(2) -0.2541(12) 0.4648(2) 0.0605(19) Uani 1 1 d U . .
C20 C 0.9525(2) -0.3776(12) 0.4811(2) 0.0598(19) Uani 1 1 d U C .
H20 H 0.9484 -0.3754 0.5038 0.072 Uiso 1 1 calc R . .
C21 C 0.9551(2) -0.5047(11) 0.4660(2) 0.061(2) Uani 1 1 d U . .
C28 C 0.8319(4) -0.3785(16) 0.4935(5) 0.111(4) Uani 1 1 d U B .
H28A H 0.8404 -0.3271 0.4761 0.133 Uiso 1 1 calc R . .
H28B H 0.8533 -0.3872 0.5174 0.133 Uiso 1 1 calc R . .
C29 C 0.8006(5) -0.296(2) 0.4996(8) 0.164(7) Uani 1 1 d U . .
H29A H 0.7811 -0.2776 0.4750 0.197 Uiso 1 1 calc R A 1
H29B H 0.7894 -0.3570 0.5131 0.197 Uiso 1 1 calc R A 1
C30 C 0.8094(6) -0.172(2) 0.5186(10) 0.227(13) Uani 1 1 d U B 1
H30A H 0.7867 -0.1304 0.5196 0.340 Uiso 1 1 calc R B 1
H30B H 0.8204 -0.1092 0.5057 0.340 Uiso 1 1 calc R B 1
H30C H 0.8272 -0.1884 0.5439 0.340 Uiso 1 1 calc R B 1
C37 C 0.8100(4) -0.8154(17) 0.2875(4) 0.124(5) Uani 1 1 d U . .
H37A H 0.8022 -0.7731 0.3067 0.149 Uiso 1 1 calc R C .
H37B H 0.8151 -0.9149 0.2932 0.149 Uiso 1 1 calc R . .
C38 C 0.7797(5) -0.794(2) 0.2481(5) 0.152(7) Uani 1 1 d U C .
H38A H 0.7903 -0.8204 0.2294 0.182 Uiso 1 1 calc R . .
H38B H 0.7586 -0.8573 0.2449 0.182 Uiso 1 1 calc R . .
C39 C 0.7651(5) -0.647(2) 0.2405(6) 0.165(7) Uani 1 1 d U . .
H39A H 0.7460 -0.6415 0.2154 0.248 Uiso 1 1 calc R C .
H39B H 0.7857 -0.5845 0.2426 0.248 Uiso 1 1 calc R . .
H39C H 0.7543 -0.6209 0.2586 0.248 Uiso 1 1 calc R . .
C40 C 0.9161(2) -0.0999(11) 0.4811(2) 0.062(2) Uani 1 1 d U . .
C41 C 0.9160(2) 0.0032(11) 0.5087(2) 0.061(2) Uani 1 1 d U C .
C42 C 0.9482(2) 0.0661(11) 0.5347(3) 0.069(3) Uani 1 1 d U . .
H42 H 0.9721 0.0458 0.5343 0.082 Uiso 1 1 calc R C .
C43 C 0.9447(2) 0.1554(11) 0.5600(3) 0.065(2) Uani 1 1 d U C .
H43 H 0.9667 0.1978 0.5768 0.078 Uiso 1 1 calc R . .
C44 C 0.8815(2) 0.1300(12) 0.5381(3) 0.074(3) Uani 1 1 d U C .
H44 H 0.8581 0.1522 0.5394 0.089 Uiso 1 1 calc R . .
C45 C 0.8816(2) 0.0401(12) 0.5106(3) 0.074(3) Uani 1 1 d U . .
H45 H 0.8590 0.0040 0.4933 0.089 Uiso 1 1 calc R C .
C46 C 0.9573(3) -0.1145(15) 0.3783(3) 0.091(3) Uani 1 1 d U . .
H46A H 0.9747 -0.1780 0.3728 0.109 Uiso 1 1 calc R . .
H46B H 0.9631 -0.0192 0.3729 0.109 Uiso 1 1 calc R . .
C47 C 0.9185(5) -0.149(2) 0.3535(5) 0.146(6) Uani 1 1 d U . .
H47A H 0.9007 -0.1089 0.3637 0.176 Uiso 1 1 calc R . .
H47B H 0.9150 -0.2502 0.3519 0.176 Uiso 1 1 calc R . .
C48 C 0.9110(8) -0.089(3) 0.3146(5) 0.217(11) Uani 1 1 d U . .
H48A H 0.8856 -0.1123 0.2980 0.325 Uiso 1 1 calc R . .
H48B H 0.9288 -0.1277 0.3049 0.325 Uiso 1 1 calc R . .
H48C H 0.9137 0.0121 0.3163 0.325 Uiso 1 1 calc R . .
C49 C 0.8368(5) -0.1904(15) 0.3686(5) 0.115(5) Uiso 1 1 d U . .
H49 H 0.8476 -0.1739 0.3946 0.138 Uiso 1 1 calc R . .
C50 C 0.8615(3) -0.4161(11) 0.3848(3) 0.085(3) Uiso 1 1 d U . .
H50A H 0.8501 -0.4292 0.4033 0.128 Uiso 1 1 calc R . .
H50B H 0.8876 -0.3893 0.3973 0.128 Uiso 1 1 calc R . .
H50C H 0.8600 -0.5027 0.3712 0.128 Uiso 1 1 calc R . .
C51 C 0.8232(7) -0.349(2) 0.3183(7) 0.170(8) Uiso 1 1 d U . .
H51A H 0.8024 -0.4118 0.3149 0.255 Uiso 1 1 calc R . .
H51B H 0.8413 -0.3937 0.3098 0.255 Uiso 1 1 calc R . .
H51C H 0.8139 -0.2644 0.3038 0.255 Uiso 1 1 calc R . .
O2A O 0.7878(3) -0.6837(14) 0.4285(3) 0.044(3) Uiso 0.50 1 d PU C 1
O3A O 0.7950(3) -0.8054(13) 0.4810(3) 0.042(3) Uiso 0.50 1 d PU C 1
O6A O 0.9218(7) -0.778(3) 0.2676(5) 0.132(7) Uani 0.50 1 d PDU . 1
N1A N 0.6563(3) -0.7768(17) 0.4096(3) 0.032(3) Uiso 0.50 1 d PU . 1
C22A C 0.7751(4) -0.753(2) 0.4514(4) 0.037(4) Uiso 0.50 1 d PU C 1
C23A C 0.7330(4) -0.757(2) 0.4352(4) 0.038(4) Uiso 0.50 1 d PU C 1
C24A C 0.7163(5) -0.830(2) 0.4557(5) 0.042(4) Uiso 0.50 1 d PU C 1
H24A H 0.7306 -0.8739 0.4785 0.050 Uiso 0.50 1 calc PR C 1
C25A C 0.6780(5) -0.837(2) 0.4410(5) 0.053(5) Uiso 0.50 1 d PU C 1
H25A H 0.6662 -0.8876 0.4544 0.063 Uiso 0.50 1 calc PR C 1
C26A C 0.6731(5) -0.691(2) 0.3957(5) 0.051(5) Uiso 0.50 1 d PU C 1
H26A H 0.6578 -0.6317 0.3767 0.062 Uiso 0.50 1 calc PR C 1
C27A C 0.7114(6) -0.678(2) 0.4057(6) 0.056(6) Uiso 0.50 1 d PU C 1
H27A H 0.7220 -0.6182 0.3929 0.067 Uiso 0.50 1 calc PR C 1
C31A C 0.9103(8) -0.656(3) 0.2619(7) 0.101(5) Uani 0.50 1 d PDU . 1
C32A C 0.9090(7) -0.581(3) 0.2279(6) 0.083(5) Uani 0.50 1 d PU . 1
C33A C 0.9070(8) -0.664(3) 0.1960(7) 0.100(6) Uani 0.50 1 d PU . 1
H33A H 0.9048 -0.7623 0.1953 0.120 Uiso 0.50 1 calc PR . 1
C34A C 0.9088(7) -0.584(3) 0.1661(6) 0.091(6) Uani 0.50 1 d PU . 1
H34A H 0.9118 -0.6321 0.1461 0.109 Uiso 0.50 1 calc PR . 1
N2A N 0.9064(8) -0.442(3) 0.1640(7) 0.081(6) Uani 0.50 1 d PU . 1
C35A C 0.9126(11) -0.377(3) 0.1966(10) 0.090(6) Uani 0.50 1 d PU . 1
H35A H 0.9177 -0.2806 0.1973 0.108 Uiso 0.50 1 calc PR . 1
C36A C 0.9123(7) -0.431(3) 0.2265(7) 0.085(5) Uani 0.50 1 d PU . 1
H36A H 0.9142 -0.3756 0.2473 0.102 Uiso 0.50 1 calc PR . 1
O2B O 0.7889(3) -0.7466(14) 0.4267(3) 0.040(3) Uiso 0.50 1 d PU C 2
O3B O 0.7943(3) -0.8708(16) 0.4773(4) 0.055(4) Uiso 0.50 1 d PU C 2
O6B O 0.8964(12) -0.391(4) 0.3009(9) 0.213(13) Uani 0.50 1 d PDU . 2
N1B N 0.6567(4) -0.8371(18) 0.4105(4) 0.046(4) Uiso 0.50 1 d PU . 2
C22B C 0.7750(4) -0.814(2) 0.4498(5) 0.038(4) Uiso 0.50 1 d PU C 2
C23B C 0.7330(5) -0.816(2) 0.4345(5) 0.046(5) Uiso 0.50 1 d PU C 2
C24B C 0.7156(4) -0.894(2) 0.4524(5) 0.041(4) Uiso 0.50 1 d PU C 2
H24B H 0.7299 -0.9433 0.4742 0.050 Uiso 0.50 1 calc PR C 2
C25B C 0.6779(4) -0.900(2) 0.4389(4) 0.039(4) Uiso 0.50 1 d PU C 2
H25B H 0.6666 -0.9568 0.4518 0.047 Uiso 0.50 1 calc PR C 2
C26B C 0.6721(5) -0.749(2) 0.3920(5) 0.049(5) Uiso 0.50 1 d PU C 2
H26B H 0.6561 -0.6971 0.3715 0.059 Uiso 0.50 1 calc PR C 2
C27B C 0.7124(5) -0.736(2) 0.4033(5) 0.048(5) Uiso 0.50 1 d PU C 2
H27B H 0.7237 -0.6780 0.3907 0.058 Uiso 0.50 1 calc PR C 2
C31B C 0.8956(10) -0.468(4) 0.2729(8) 0.131(7) Uani 0.50 1 d PDU . 2
C32B C 0.8982(10) -0.452(4) 0.2355(9) 0.117(7) Uani 0.50 1 d PDU . 2
C33B C 0.8861(9) -0.523(4) 0.2118(9) 0.112(6) Uani 0.50 1 d PU . 2
H33B H 0.8779 -0.6104 0.2168 0.134 Uiso 0.50 1 calc PR . 2
C34B C 0.8802(9) -0.490(3) 0.1633(8) 0.113(7) Uani 0.50 1 d PU . 2
H34B H 0.8654 -0.5361 0.1411 0.136 Uiso 0.50 1 calc PR . 2
N2B N 0.9045(11) -0.373(3) 0.1688(10) 0.107(8) Uani 0.50 1 d PU . 2
C35B C 0.9136(16) -0.313(4) 0.1984(11) 0.122(8) Uani 0.50 1 d PU . 2
H35B H 0.9269 -0.2316 0.1969 0.147 Uiso 0.50 1 calc PR . 2
C36B C 0.9120(10) -0.317(4) 0.2327(10) 0.124(7) Uani 0.50 1 d PU . 2
H36B H 0.9186 -0.2456 0.2509 0.149 Uiso 0.50 1 calc PR . 2
O2 O 0.6843(6) -0.712(2) 0.3091(6) 0.130(7) Uiso 0.50 1 d PDU . .
C54 C 0.6658(8) -0.614(3) 0.2780(7) 0.116(9) Uiso 0.50 1 d PDU . .
H54A H 0.6468 -0.6613 0.2568 0.139 Uiso 0.50 1 calc PR . .
H54B H 0.6843 -0.5695 0.2695 0.139 Uiso 0.50 1 calc PR . .
C55 C 0.6481(10) -0.509(3) 0.2949(10) 0.138(11) Uiso 0.50 1 d PDU . .
H55A H 0.6343 -0.4417 0.2761 0.207 Uiso 0.50 1 calc PR . .
H55B H 0.6675 -0.4621 0.3154 0.207 Uiso 0.50 1 calc PR . .
H55C H 0.6310 -0.5565 0.3043 0.207 Uiso 0.50 1 calc PR . .
C53 C 0.7012(14) -0.835(4) 0.2990(14) 0.180(16) Uiso 0.50 1 d PDU . .
H53A H 0.7158 -0.8035 0.2842 0.216 Uiso 0.50 1 calc PR . .
H53B H 0.6808 -0.8945 0.2826 0.216 Uiso 0.50 1 calc PR . .
C52 C 0.7272(17) -0.926(6) 0.3317(16) 0.25(3) Uiso 0.50 1 d PDU . .
H52A H 0.7381 -1.0001 0.3218 0.378 Uiso 0.50 1 calc PR . .
H52B H 0.7127 -0.9661 0.3451 0.378 Uiso 0.50 1 calc PR . .
H52C H 0.7472 -0.8683 0.3486 0.378 Uiso 0.50 1 calc PR . .


_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
Cd1 N2B 2.34(4) 6_556 ?
Cd1 O13 2.315(7) . ?
Cd1 N3 2.335(8) . ?
Cd1 O10 2.343(9) . ?
Cd1 N1A 2.456(12) 7_646 ?
Cd1 N2A 2.37(3) 6_556 ?
Cd1 O38 2.489(10) . ?
Cd1 N1B 2.433(15) 7_646 ?
O1 C4 1.413(13) . ?
O1 C28 1.426(17) . ?
O4 C11 1.329(13) . ?
O4 C37 1.473(15) . ?
O5 C31B 1.22(3) . ?
O5 C31A 1.26(3) . ?
O5 C12 1.394(13) . ?
O7 C18 1.378(13) . ?
O7 C46 1.442(12) . ?
O8 C40 1.379(10) . ?
O8 C19 1.435(13) . ?
O9 C40 1.204(11) . ?
O10 N4 1.293(11) . ?
O11 N4 1.216(13) . ?
O12 N4 1.228(13) . ?
O13 N5 1.273(14) . ?
O14 N5 1.214(12) . ?
O15 N5 1.242(15) . ?
O16 C49 1.267(17) . ?
N3 C44 1.344(12) . ?
N3 C43 1.351(11) . ?
N6 C49 1.256(15) . ?
N6 C50 1.414(15) . ?
N6 C51 1.54(2) . ?
C1 C21 1.496(14) . ?
C1 C2 1.532(12) . ?
C2 C7 1.393(15) . ?
C2 C3 1.417(14) . ?
C3 C4 1.403(12) . ?
C4 C5 1.350(16) . ?
C5 C6 1.370(16) . ?
C5 O2B 1.492(14) . ?
C5 O2A 1.463(15) . ?
C6 C7 1.433(12) . ?
C7 C8 1.516(14) . ?
C8 C9 1.512(14) . ?
C9 C10 1.358(14) . ?
C9 C14 1.417(13) . ?
C10 C11 1.439(15) . ?
C11 C12 1.429(15) . ?
C12 C13 1.334(15) . ?
C13 C14 1.397(14) . ?
C14 C15 1.517(13) . ?
C15 C16 1.535(14) . ?
C16 C17 1.410(14) . ?
C16 C21 1.419(12) . ?
C17 C18 1.360(14) . ?
C18 C19 1.394(12) . ?
C19 C20 1.377(14) . ?
C20 C21 1.382(14) . ?
C28 C29 1.54(2) . ?
C29 C30 1.38(3) . ?
C37 C38 1.557(19) . ?
C38 C39 1.52(3) . ?
C40 C41 1.465(14) . ?
C41 C45 1.404(12) . ?
C41 C42 1.415(12) . ?
C42 C43 1.356(13) . ?
C44 C45 1.380(14) . ?
C46 C47 1.489(19) . ?
C47 C48 1.54(2) . ?
O2A C22A 1.35(2) . ?
O3A C22A 1.227(18) . ?
O6A C31A 1.25(3) . ?
N1A C26A 1.29(2) . ?
N1A C25A 1.33(2) . ?
N1A Cd1 2.456(12) 7_646 ?
C22A C23A 1.51(2) . ?
C23A C27A 1.37(3) . ?
C23A C24A 1.40(2) . ?
C24A C25A 1.38(3) . ?
C26A C27A 1.39(3) . ?
C31A C32A 1.49(3) . ?
C32A C36A 1.45(4) . ?
C32A C33A 1.46(3) . ?
C33A C34A 1.42(3) . ?
C34A N2A 1.38(4) . ?
N2A C35A 1.35(4) . ?
N2A Cd1 2.37(3) 6 ?
C35A C36A 1.28(4) . ?
O2B C22B 1.37(2) . ?
O3B C22B 1.19(2) . ?
O6B C31B 1.31(3) . ?
N1B C25B 1.26(2) . ?
N1B C26B 1.38(3) . ?
N1B Cd1 2.433(15) 7_646 ?
C22B C23B 1.51(2) . ?
C23B C24B 1.36(2) . ?
C23B C27B 1.41(3) . ?
C24B C25B 1.36(2) . ?
C26B C27B 1.46(2) . ?
C31B C32B 1.50(3) . ?
C32B C33B 1.10(4) . ?
C32B C36B 1.44(5) . ?
C33B C34B 1.84(4) . ?
C34B N2B 1.43(4) . ?
N2B C35B 1.22(5) . ?
N2B Cd1 2.33(4) 6 ?
C35B C36B 1.36(5) . ?
O2 C53 1.479(19) . ?
O2 C54 1.494(18) . ?
C54 C55 1.501(18) . ?
C53 C52 1.563(19) . ?

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
N2B Cd1 O13 87.9(9) 6_556 . ?
N2B Cd1 N3 158.4(9) 6_556 . ?
O13 Cd1 N3 91.3(3) . . ?
N2B Cd1 O10 99.6(8) 6_556 . ?
O13 Cd1 O10 116.5(3) . . ?
N3 Cd1 O10 100.0(3) . . ?
N2B Cd1 N1A 84.2(10) 6_556 7_646 ?
O13 Cd1 N1A 154.5(5) . 7_646 ?
N3 Cd1 N1A 87.4(4) . 7_646 ?
O10 Cd1 N1A 88.8(4) . 7_646 ?
N2B Cd1 N2A 17.2(10) 6_556 6_556 ?
O13 Cd1 N2A 90.6(7) . 6_556 ?
N3 Cd1 N2A 175.1(8) . 6_556 ?
O10 Cd1 N2A 83.2(7) . 6_556 ?
N1A Cd1 N2A 89.0(8) 7_646 6_556 ?
N2B Cd1 O38 75.9(8) 6_556 . ?
O13 Cd1 O38 75.0(3) . . ?
N3 Cd1 O38 83.1(3) . . ?
O10 Cd1 O38 167.8(3) . . ?
N1A Cd1 O38 79.5(4) 7_646 . ?
N2A Cd1 O38 93.0(7) 6_556 . ?
N2B Cd1 N1B 81.9(10) 6_556 7_646 ?
O13 Cd1 N1B 165.2(4) . 7_646 ?
N3 Cd1 N1B 94.4(4) . 7_646 ?
O10 Cd1 N1B 76.0(4) . 7_646 ?
N1A Cd1 N1B 13.7(4) 7_646 7_646 ?
N2A Cd1 N1B 82.8(8) 6_556 7_646 ?
O38 Cd1 N1B 92.0(5) . 7_646 ?
C4 O1 C28 120.0(8) . . ?
C11 O4 C37 116.6(9) . . ?
C31B O5 C31A 108(2) . . ?
C31B O5 C12 129.3(18) . . ?
C31A O5 C12 120.8(17) . . ?
C18 O7 C46 118.5(9) . . ?
C40 O8 C19 115.7(7) . . ?
N4 O10 Cd1 108.9(7) . . ?
N5 O13 Cd1 113.1(7) . . ?
C44 N3 C43 115.8(8) . . ?
C44 N3 Cd1 123.2(6) . . ?
C43 N3 Cd1 120.7(6) . . ?
O12 N4 O11 121.1(10) . . ?
O12 N4 O10 118.8(12) . . ?
O11 N4 O10 120.0(11) . . ?
O14 N5 O15 122.3(12) . . ?
O14 N5 O13 119.3(13) . . ?
O15 N5 O13 118.2(10) . . ?
C49 N6 C50 125.1(14) . . ?
C49 N6 C51 116.4(14) . . ?
C50 N6 C51 118.3(12) . . ?
C21 C1 C2 110.0(7) . . ?
C7 C2 C3 120.3(8) . . ?
C7 C2 C1 122.7(9) . . ?
C3 C2 C1 117.0(9) . . ?
C4 C3 C2 120.0(10) . . ?
C5 C4 C3 118.4(10) . . ?
C5 C4 O1 119.8(8) . . ?
C3 C4 O1 121.8(10) . . ?
C4 C5 C6 123.8(9) . . ?
C4 C5 O2B 127.8(10) . . ?
C6 C5 O2B 108.4(10) . . ?
C4 C5 O2A 107.7(10) . . ?
C6 C5 O2A 127.3(11) . . ?
O2B C5 O2A 24.0(5) . . ?
C5 C6 C7 119.2(11) . . ?
C2 C7 C6 118.0(9) . . ?
C2 C7 C8 124.4(8) . . ?
C6 C7 C8 117.5(9) . . ?
C7 C8 C9 111.2(8) . . ?
C10 C9 C14 120.0(9) . . ?
C10 C9 C8 117.5(9) . . ?
C14 C9 C8 122.4(9) . . ?
C9 C10 C11 123.6(10) . . ?
O4 C11 C10 127.4(10) . . ?
O4 C11 C12 118.5(10) . . ?
C10 C11 C12 114.1(10) . . ?
C13 C12 O5 121.5(10) . . ?
C13 C12 C11 121.8(10) . . ?
O5 C12 C11 116.4(10) . . ?
C12 C13 C14 123.7(10) . . ?
C13 C14 C9 116.7(9) . . ?
C13 C14 C15 118.7(9) . . ?
C9 C14 C15 124.4(9) . . ?
C14 C15 C16 113.4(7) . . ?
C17 C16 C21 119.3(9) . . ?
C17 C16 C15 119.6(8) . . ?
C21 C16 C15 120.8(9) . . ?
C18 C17 C16 122.2(8) . . ?
C17 C18 O7 125.9(8) . . ?
C17 C18 C19 118.3(10) . . ?
O7 C18 C19 115.8(10) . . ?
C20 C19 C18 120.3(10) . . ?
C20 C19 O8 118.5(7) . . ?
C18 C19 O8 121.3(10) . . ?
C19 C20 C21 122.9(8) . . ?
C20 C21 C16 116.6(9) . . ?
C20 C21 C1 118.9(8) . . ?
C16 C21 C1 124.5(10) . . ?
O1 C28 C29 112.1(13) . . ?
C30 C29 C28 118.8(17) . . ?
O4 C37 C38 103.3(11) . . ?
C39 C38 C37 113.7(15) . . ?
O9 C40 O8 122.6(9) . . ?
O9 C40 C41 124.9(8) . . ?
O8 C40 C41 112.5(7) . . ?
C45 C41 C42 117.0(9) . . ?
C45 C41 C40 118.2(8) . . ?
C42 C41 C40 124.8(7) . . ?
C43 C42 C41 119.4(8) . . ?
N3 C43 C42 124.5(8) . . ?
N3 C44 C45 124.7(8) . . ?
C44 C45 C41 118.5(8) . . ?
O7 C46 C47 113.3(10) . . ?
C46 C47 C48 109.0(15) . . ?
N6 C49 O16 133.1(18) . . ?
C22A O2A C5 109.0(11) . . ?
C26A N1A C25A 114.9(16) . . ?
C26A N1A Cd1 126.6(12) . 7_646 ?
C25A N1A Cd1 118.2(12) . 7_646 ?
O2A C22A C23A 109.8(13) . . ?
O2A C22A O3A 124.7(14) . . ?
C23A C22A O3A 125.5(14) . . ?
C27A C23A C24A 119.6(16) . . ?
C27A C23A C22A 124.1(16) . . ?
C24A C23A C22A 115.5(15) . . ?
C25A C24A C23A 116.2(16) . . ?
N1A C25A C24A 125.1(18) . . ?
N1A C26A C27A 126.4(19) . . ?
C23A C27A C26A 115.9(18) . . ?
O6A C31A O5 124(2) . . ?
O6A C31A C32A 121(3) . . ?
O5 C31A C32A 115(3) . . ?
C36A C32A C31A 123(2) . . ?
C36A C32A C33A 120(2) . . ?
C31A C32A C33A 117(2) . . ?
C34A C33A C32A 113(2) . . ?
N2A C34A C33A 125(2) . . ?
C35A N2A C34A 115(3) . . ?
C35A N2A Cd1 121(2) . 6 ?
C34A N2A Cd1 121.1(16) . 6 ?
C36A C35A N2A 127(3) . . ?
C35A C36A C32A 118(3) . . ?
C22B O2B C5 119.1(11) . . ?
C25B N1B C26B 119.2(15) . . ?
C25B N1B Cd1 127.9(12) . 7_646 ?
C26B N1B Cd1 112.4(12) . 7_646 ?
O3B C22B O2B 122.8(15) . . ?
O3B C22B C23B 124.7(16) . . ?
O2B C22B C23B 112.3(14) . . ?
C24B C23B C27B 121.0(17) . . ?
C24B C23B C22B 118.3(16) . . ?
C27B C23B C22B 120.7(16) . . ?
C23B C24B C25B 119.7(16) . . ?
N1B C25B C24B 124.7(16) . . ?
N1B C26B C27B 121.2(17) . . ?
C23B C27B C26B 114.0(17) . . ?
O5 C31B O6B 108(3) . . ?
O5 C31B C32B 112(3) . . ?
O6B C31B C32B 139(4) . . ?
C33B C32B C31B 126(4) . . ?
C33B C32B C36B 124(3) . . ?
C31B C32B C36B 109(3) . . ?
C32B C33B C34B 127(3) . . ?
N2B C34B C33B 99(3) . . ?
C35B N2B C34B 118(4) . . ?
C35B N2B Cd1 133(3) . 6 ?
C34B N2B Cd1 109(2) . 6 ?
N2B C35B C36B 144(4) . . ?
C35B C36B C32B 105(3) . . ?
C53 O2 C54 115(3) . . ?
O2 C54 C55 104(2) . . ?
O2 C53 C52 117(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        24.69
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.243
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.182
_database_code_depnum_ccdc_archive 'CCDC 988766'
#######################################################################
#
#                 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_c:
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
{(+-)-2,7,12-tripropoxy-3,8,13-
tris(2-quinolylmethyl)-10,15-dihydro-5H-tribenzo[a,d,g]
cyclononene}silver(I) cobalt(III) bis(dicarbollide)
nitromethane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C129.50 H163.50 Ag2 B36 Co2 N7.50 O15'
_chemical_formula_weight         2787.94

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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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                   19.3628(7)
_cell_length_b                   43.7924(11)
_cell_length_c                   16.6371(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.525(3)
_cell_angle_gamma                90.00
_cell_volume                     14106.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5764
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'station I19 Diamond light source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96831
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         22.50
_reflns_number_total             20256
_reflns_number_gt                15562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
Crystals were small, weakly diffracting and twinned. Common monoclinic/orthorhombic twin 
law was applied (TWIN 100 0-10 00-1) and the BASF refined to ca, 0.20. One quinalyl arm, two 
propyl moieties and both nitromethane solvent molecules were refined isotropically. One of the 
two nitromethane solvent molecules was refined at half occupancy, one with group Uiso.
 Nitromethane solvent were subjected to bond restraints to be chemically reasonable 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)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         20256
_refine_ls_number_parameters     1633
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1128
_refine_ls_wR_factor_ref         0.3462
_refine_ls_wR_factor_gt          0.3054
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_restrained_S_all      1.378
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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
Ag1 Ag -0.61348(5) 0.682892(15) 0.80069(6) 0.0558(2) Uani 1 1 d . . .
O1 O 0.1577(4) 0.53801(16) 0.4114(8) 0.095(3) Uani 1 1 d . . .
N1 N 0.3790(6) 0.5052(3) 0.5597(8) 0.089(3) Uiso 1 1 d . . .
C1 C 0.1884(6) 0.6214(2) 0.3805(6) 0.055(2) Uani 1 1 d . B .
B1 B 0.1694(7) 0.8011(3) 0.5073(10) 0.071(4) Uani 1 1 d . . .
H1 H 0.1342 0.7825 0.4859 0.085 Uiso 1 1 calc R . .
Ag2 Ag -0.11191(5) 0.683767(15) 0.64763(6) 0.0571(3) Uani 1 1 d . . .
O2 O 0.2908(4) 0.54045(16) 0.4448(6) 0.077(2) Uani 1 1 d . B .
N2 N 0.3963(4) 0.73197(17) 0.8232(5) 0.054(2) Uani 1 1 d . . .
H2 H 0.3834 0.7128 0.8173 0.065 Uiso 1 1 calc R . .
C2 C 0.1524(6) 0.5930(2) 0.3870(7) 0.063(3) Uani 1 1 d . . .
H39 H 0.1041 0.5924 0.3767 0.076 Uiso 1 1 calc R B .
B2 B 0.2265(6) 0.7958(3) 0.5871(8) 0.059(3) Uani 1 1 d . . .
H2A H 0.2281 0.7734 0.6196 0.071 Uiso 1 1 calc R . .
Co3 Co 0.29409(8) 0.86504(3) 0.58304(9) 0.0555(4) Uani 1 1 d . . .
O3 O 0.4516(4) 0.66563(14) 0.6196(4) 0.0572(17) Uani 1 1 d . B .
N3 N -0.1286(5) 0.63467(17) 0.6677(6) 0.058(2) Uani 1 1 d . . .
C3 C 0.1868(6) 0.5662(2) 0.4083(8) 0.068(3) Uani 1 1 d . B .
B3 B 0.2586(7) 0.7999(3) 0.4902(9) 0.065(3) Uani 1 1 d . . .
H3 H 0.2820 0.7803 0.4566 0.078 Uiso 1 1 calc R . .
Co4 Co -0.21562(9) 0.86566(3) 0.86092(10) 0.0649(4) Uani 1 1 d . . .
O4 O 0.3858(4) 0.71390(14) 0.6625(4) 0.0564(17) Uani 1 1 d . . .
N4 N -0.1064(4) 0.73319(17) 0.6255(5) 0.0496(19) Uani 1 1 d . . .
C4 C 0.2595(6) 0.5675(2) 0.4212(7) 0.062(3) Uani 1 1 d . . .
B4 B 0.2075(7) 0.8281(3) 0.4378(11) 0.072(4) Uani 1 1 d . . .
H4 H 0.1970 0.8280 0.3715 0.086 Uiso 1 1 calc R . .
O5 O 0.0409(4) 0.70404(15) 0.6495(5) 0.0580(17) Uani 1 1 d . . .
N5 N -0.1738(13) 0.4945(6) 0.8649(18) 0.205(10) Uani 1 1 d . . .
C5 C 0.2921(6) 0.5955(2) 0.4123(7) 0.059(3) Uani 1 1 d . B .
H5 H 0.3405 0.5966 0.4215 0.070 Uiso 1 1 calc R . .
B5 B 0.1447(8) 0.8400(3) 0.5091(10) 0.074(4) Uani 1 1 d . . .
H5A H 0.0925 0.8481 0.4891 0.089 Uiso 1 1 calc R . .
O6 O -0.0116(4) 0.65353(14) 0.5959(5) 0.064(2) Uani 1 1 d . B .
N6 N -0.6288(4) 0.63436(16) 0.7724(5) 0.050(2) Uani 1 1 d . . .
C6 C 0.2579(6) 0.6214(2) 0.3911(7) 0.057(3) Uani 1 1 d . . .
B6 B 0.1563(7) 0.8203(3) 0.5972(11) 0.068(4) Uani 1 1 d . . .
H6 H 0.1108 0.8150 0.6358 0.081 Uiso 1 1 calc R . .
O7 O -0.1134(4) 0.71414(14) 0.7860(4) 0.0528(16) Uani 1 1 d . . .
N7 N -0.4109(10) 0.5363(4) 0.8151(11) 0.135(5) Uiso 1 1 d . . .
C7 C 0.3016(6) 0.6508(2) 0.3809(7) 0.059(3) Uani 1 1 d . B .
H7A H 0.3459 0.6452 0.3554 0.071 Uiso 1 1 calc R . .
H7B H 0.2768 0.6648 0.3439 0.071 Uiso 1 1 calc R . .
B7 B 0.2402(6) 0.8300(3) 0.6399(8) 0.056(3) Uani 1 1 d . . .
H7 H 0.2494 0.8303 0.7065 0.068 Uiso 1 1 calc R . .
O8 O -0.0488(4) 0.66472(15) 0.8234(5) 0.0605(18) Uani 1 1 d . . .
N8 N -0.2566(18) 0.5294(7) 0.640(2) 0.129(5) Uiso 0.50 1 d PD A 1
C8 C 0.3169(5) 0.6675(2) 0.4581(7) 0.054(2) Uani 1 1 d . . .
B8 B 0.1910(6) 0.8553(2) 0.5871(8) 0.055(3) Uani 1 1 d . . .
H8 H 0.1656 0.8743 0.6210 0.065 Uiso 1 1 calc R . .
O9 O -0.2180(5) 0.5374(2) 0.9933(8) 0.109(4) Uani 1 1 d . . .
C9 C 0.3734(5) 0.6577(2) 0.5039(7) 0.056(3) Uani 1 1 d . B .
H9 H 0.3983 0.6402 0.4870 0.068 Uiso 1 1 calc R . .
B9 B 0.2203(6) 0.8599(3) 0.4959(8) 0.055(3) Uani 1 1 d . . .
H9A H 0.2157 0.8822 0.4633 0.066 Uiso 1 1 calc R . .
O10 O -0.3472(4) 0.53615(19) 1.0334(6) 0.086(3) Uani 1 1 d . . .
C10 C 0.3944(5) 0.6727(2) 0.5732(6) 0.053(2) Uani 1 1 d . . .
B10 B 0.4194(9) 0.9295(4) 0.6534(12) 0.086(5) Uani 1 1 d . . .
H10 H 0.4558 0.9480 0.6729 0.103 Uiso 1 1 calc R . .
O11 O -0.5079(4) 0.65371(14) 0.8446(5) 0.0583(18) Uani 1 1 d . . .
C11 C 0.3602(5) 0.6991(2) 0.5959(6) 0.053(2) Uani 1 1 d . B .
B11 B 0.4467(7) 0.8911(3) 0.6491(10) 0.072(4) Uani 1 1 d . . .
H11 H 0.5005 0.8843 0.6668 0.087 Uiso 1 1 calc R . .
O12 O -0.4572(4) 0.70414(15) 0.7961(4) 0.0560(17) Uani 1 1 d . . .
C12 C 0.3040(5) 0.7093(2) 0.5509(7) 0.053(2) Uani 1 1 d . . .
H12 H 0.2802 0.7272 0.5677 0.063 Uiso 1 1 calc R B .
B12 B 0.4266(9) 0.9121(3) 0.5599(10) 0.077(4) Uani 1 1 d . . .
H13H H 0.4675 0.9192 0.5166 0.093 Uiso 1 1 calc R . .
O13 O -0.4509(10) 0.5318(4) 0.7522(11) 0.167(6) Uiso 1 1 d . . .
C13 C 0.2815(5) 0.6941(2) 0.4812(6) 0.051(2) Uani 1 1 d . B .
B13 B 0.3864(7) 0.9022(3) 0.7219(10) 0.066(3) Uani 1 1 d . . .
H13 H 0.3998 0.9024 0.7875 0.080 Uiso 1 1 calc R . .
O14 O -0.4193(10) 0.5618(4) 0.8497(12) 0.176(6) Uiso 1 1 d . . .
C14 C 0.2176(6) 0.7061(2) 0.4375(7) 0.057(3) Uani 1 1 d . . .
H14A H 0.2207 0.7011 0.3796 0.069 Uiso 1 1 calc R B .
H14B H 0.2155 0.7285 0.4431 0.069 Uiso 1 1 calc R . .
B14 B 0.3321(8) 0.9305(3) 0.6786(9) 0.069(4) Uani 1 1 d . . .
H14 H 0.3092 0.9493 0.7152 0.083 Uiso 1 1 calc R . .
C15 C 0.1522(6) 0.6920(2) 0.4716(6) 0.056(3) Uani 1 1 d . B .
B15 B 0.3564(9) 0.9357(3) 0.5790(10) 0.078(4) Uani 1 1 d . . .
H15 H 0.3491 0.9585 0.5494 0.094 Uiso 1 1 calc R . .
O16 O -0.2537(14) 0.5172(6) 0.7037(17) 0.129(5) Uiso 0.50 1 d PD A 1
C122 C -0.239(2) 0.5307(9) 0.561(2) 0.129(5) Uiso 0.50 1 d P A 1
H12G H -0.2545 0.5500 0.5372 0.193 Uiso 0.50 1 calc PR A 1
H12H H -0.2601 0.5136 0.5316 0.193 Uiso 0.50 1 calc PR A 1
H12I H -0.1882 0.5293 0.5560 0.193 Uiso 0.50 1 calc PR A 1
O17 O -0.3089(14) 0.5488(6) 0.6570(17) 0.129(5) Uiso 0.50 1 d PD A 1
C16 C 0.1260(5) 0.7050(2) 0.5406(6) 0.048(2) Uani 1 1 d . . .
H16 H 0.1457 0.7235 0.5597 0.058 Uiso 1 1 calc R B .
B16 B 0.2905(7) 0.9111(2) 0.5991(7) 0.051(3) Uani 1 1 d . . .
H16A H 0.2367 0.9184 0.5827 0.061 Uiso 1 1 calc R . .
C17 C 0.0727(6) 0.6922(2) 0.5827(6) 0.056(3) Uani 1 1 d . B .
B17 B 0.3071(6) 0.8923(2) 0.6829(7) 0.047(3) Uani 1 1 d . . .
H17 H 0.2657 0.8868 0.7273 0.056 Uiso 1 1 calc R . .
C18 C 0.0424(5) 0.6650(2) 0.5520(7) 0.056(3) Uani 1 1 d . . .
B18 B 0.3716(7) 0.8667(3) 0.6677(8) 0.059(3) Uani 1 1 d . . .
H18 H 0.3759 0.8441 0.6987 0.071 Uiso 1 1 calc R . .
C19 C 0.0653(5) 0.6528(2) 0.4846(7) 0.057(3) Uani 1 1 d . B .
H19 H 0.0433 0.6349 0.4644 0.068 Uiso 1 1 calc R . .
B19 B -0.3383(8) 0.8000(3) 0.9282(11) 0.083(5) Uani 1 1 d . . .
H19A H -0.3726 0.7809 0.9478 0.099 Uiso 1 1 calc R . .
C20 C 0.1220(5) 0.6653(2) 0.4407(6) 0.053(2) Uani 1 1 d . . .
B20 B -0.2753(7) 0.7951(3) 0.8558(9) 0.065(3) Uani 1 1 d . . .
H20 H -0.2689 0.7723 0.8267 0.078 Uiso 1 1 calc R . .
C21 C 0.1443(6) 0.6495(2) 0.3632(7) 0.059(3) Uani 1 1 d . B .
H21A H 0.1028 0.6433 0.3321 0.071 Uiso 1 1 calc R . .
H21B H 0.1710 0.6640 0.3300 0.071 Uiso 1 1 calc R . .
B21 B -0.2487(8) 0.8009(3) 0.9562(9) 0.069(4) Uani 1 1 d . . .
H21 H -0.2245 0.7828 0.9946 0.083 Uiso 1 1 calc R . .
C22 C 0.3637(6) 0.5420(3) 0.4594(10) 0.079(4) Uani 1 1 d . . .
H22A H 0.3740 0.5578 0.5003 0.094 Uiso 1 1 calc R B .
H22B H 0.3879 0.5475 0.4093 0.094 Uiso 1 1 calc R . .
B22 B -0.3068(12) 0.8289(3) 0.9961(12) 0.104(6) Uani 1 1 d . . .
H22 H -0.3209 0.8295 1.0612 0.124 Uiso 1 1 calc R . .
C23 C 0.3875(8) 0.5125(3) 0.4878(8) 0.081(3) Uiso 1 1 d . B .
B23 B -0.3683(11) 0.8393(4) 0.9192(15) 0.119(8) Uani 1 1 d . . .
H23 H -0.4223 0.8466 0.9327 0.142 Uiso 1 1 calc R . .
C24 C 0.4238(9) 0.4944(4) 0.4356(12) 0.107(5) Uiso 1 1 d . . .
H24 H 0.4314 0.5018 0.3827 0.129 Uiso 1 1 calc R B .
B24 B -0.3480(9) 0.8181(3) 0.8340(13) 0.084(5) Uani 1 1 d . . .
H24A H -0.3899 0.8111 0.7910 0.101 Uiso 1 1 calc R . .
C25 C 0.4498(9) 0.4661(4) 0.4559(10) 0.097(4) Uiso 1 1 d . B .
H25 H 0.4734 0.4536 0.4184 0.117 Uiso 1 1 calc R . .
B25 B -0.2630(6) 0.8288(3) 0.7993(9) 0.059(3) Uani 1 1 d . . .
H25A H -0.2498 0.8280 0.7339 0.071 Uiso 1 1 calc R . .
C26 C 0.4399(9) 0.4576(4) 0.5311(11) 0.100(4) Uiso 1 1 d . . .
B26 B -0.2027(7) 0.8190(3) 0.8758(9) 0.062(3) Uani 1 1 d . . .
H26 H -0.1488 0.8116 0.8613 0.074 Uiso 1 1 calc R . .
C27 C 0.4013(8) 0.4772(3) 0.5853(10) 0.093(4) Uiso 1 1 d . B .
B27 B -0.2255(10) 0.8393(3) 0.9608(9) 0.078(4) Uani 1 1 d . . .
H27 H -0.1850 0.8461 1.0058 0.094 Uiso 1 1 calc R . .
B28 B -0.0935(12) 0.9314(4) 0.7982(11) 0.101(6) Uani 1 1 d . . .
H28A H -0.0566 0.9498 0.7798 0.121 Uiso 1 1 calc R . .
B29 B -0.0637(10) 0.8935(4) 0.8097(12) 0.099(6) Uani 1 1 d . . .
H29A H -0.0085 0.8872 0.7989 0.118 Uiso 1 1 calc R . .
B30 B -0.0904(15) 0.9145(4) 0.8954(13) 0.131(9) Uani 1 1 d . . .
H30A H -0.0528 0.9228 0.9420 0.157 Uiso 1 1 calc R . .
B31 B -0.1617(16) 0.9377(4) 0.8681(12) 0.127(9) Uani 1 1 d . . .
H31A H -0.1736 0.9605 0.8956 0.153 Uiso 1 1 calc R . .
B32 B -0.1798(9) 0.9319(3) 0.7669(11) 0.084(5) Uani 1 1 d . . .
H32 H -0.2023 0.9505 0.7284 0.101 Uiso 1 1 calc R . .
B33 B -0.1225(9) 0.9045(3) 0.7297(10) 0.079(4) Uani 1 1 d . . .
H33 H -0.1075 0.9051 0.6649 0.094 Uiso 1 1 calc R . .
B34 B -0.1332(8) 0.8682(3) 0.7821(8) 0.068(4) Uani 1 1 d . . .
H34 H -0.1232 0.8461 0.7506 0.082 Uiso 1 1 calc R . .
C35 C 0.3494(5) 0.74052(19) 0.6903(7) 0.055(3) Uani 1 1 d . . .
H35A H 0.3007 0.7353 0.7017 0.066 Uiso 1 1 calc R . .
H35B H 0.3501 0.7567 0.6488 0.066 Uiso 1 1 calc R . .
B35 B -0.2014(7) 0.8926(2) 0.7630(7) 0.055(3) Uani 1 1 d . . .
H35 H -0.2409 0.8858 0.7168 0.066 Uiso 1 1 calc R . .
C36 C 0.3850(5) 0.7515(2) 0.7656(6) 0.051(2) Uani 1 1 d . . .
B36 B -0.2222(9) 0.9118(3) 0.8431(8) 0.067(4) Uani 1 1 d . . .
H36 H -0.2770 0.9184 0.8551 0.081 Uiso 1 1 calc R . .
C37 C 0.4054(6) 0.7823(2) 0.7712(7) 0.057(3) Uani 1 1 d . . .
H37 H 0.3963 0.7959 0.7280 0.069 Uiso 1 1 calc R . .
C38 C 0.4382(6) 0.7922(2) 0.8386(7) 0.061(3) Uani 1 1 d . . .
H38 H 0.4524 0.8130 0.8425 0.074 Uiso 1 1 calc R . .
C39 C 0.4513(5) 0.7720(2) 0.9032(6) 0.050(2) Uani 1 1 d . . .
C40 C 0.4284(5) 0.7412(2) 0.8934(6) 0.046(2) Uani 1 1 d . . .
C41 C 0.4399(6) 0.7204(3) 0.9578(7) 0.063(3) Uani 1 1 d . . .
H41 H 0.4244 0.6999 0.9538 0.076 Uiso 1 1 calc R . .
C42 C 0.4734(6) 0.7302(3) 1.0255(7) 0.064(3) Uani 1 1 d . . .
H42 H 0.4805 0.7163 1.0684 0.077 Uiso 1 1 calc R . .
C43 C 0.4972(6) 0.7595(3) 1.0336(8) 0.070(3) Uani 1 1 d . . .
H43 H 0.5216 0.7654 1.0809 0.083 Uiso 1 1 calc R . .
C44 C 0.4860(6) 0.7801(3) 0.9747(7) 0.063(3) Uani 1 1 d . . .
H44 H 0.5019 0.8004 0.9816 0.076 Uiso 1 1 calc R . .
C45 C 0.4903(5) 0.6391(2) 0.5990(7) 0.055(3) Uani 1 1 d . . .
H45A H 0.5040 0.6400 0.5418 0.066 Uiso 1 1 calc R B .
H45B H 0.4622 0.6205 0.6072 0.066 Uiso 1 1 calc R . .
C46 C 0.5533(5) 0.6385(2) 0.6525(8) 0.062(3) Uani 1 1 d . B .
H46A H 0.5392 0.6398 0.7094 0.074 Uiso 1 1 calc R . .
H46B H 0.5829 0.6564 0.6407 0.074 Uiso 1 1 calc R . .
C47 C 0.5951(6) 0.6087(2) 0.6391(9) 0.074(3) Uani 1 1 d . . .
H47A H 0.5679 0.5911 0.6572 0.111 Uiso 1 1 calc R B .
H47B H 0.6384 0.6096 0.6697 0.111 Uiso 1 1 calc R . .
H47C H 0.6051 0.6064 0.5818 0.111 Uiso 1 1 calc R . .
C48 C -0.0281(6) 0.6221(2) 0.5888(7) 0.058(3) Uani 1 1 d . . .
H48A H 0.0136 0.6096 0.5992 0.070 Uiso 1 1 calc R B .
H48B H -0.0449 0.6177 0.5337 0.070 Uiso 1 1 calc R . .
C49 C -0.0827(5) 0.6144(2) 0.6483(6) 0.052(2) Uani 1 1 d . B .
C50 C -0.0845(6) 0.5840(3) 0.6751(8) 0.072(3) Uani 1 1 d . . .
H50 H -0.0524 0.5695 0.6553 0.086 Uiso 1 1 calc R B .
C51 C -0.1329(7) 0.5755(3) 0.7298(8) 0.076(4) Uani 1 1 d . B .
H51 H -0.1323 0.5555 0.7519 0.091 Uiso 1 1 calc R . .
C52 C -0.1844(6) 0.5970(2) 0.7537(8) 0.066(3) Uani 1 1 d . . .
C53 C -0.1812(6) 0.6260(2) 0.7234(6) 0.055(3) Uani 1 1 d . B .
C54 C -0.2296(6) 0.6484(2) 0.7467(8) 0.065(3) Uani 1 1 d . . .
H54 H -0.2271 0.6685 0.7252 0.078 Uiso 1 1 calc R B .
C55 C -0.2796(6) 0.6411(3) 0.7998(8) 0.067(3) Uani 1 1 d . B .
H55 H -0.3131 0.6559 0.8146 0.081 Uiso 1 1 calc R . .
C56 C -0.2816(6) 0.6113(2) 0.8331(8) 0.069(3) Uani 1 1 d . . .
H56 H -0.3164 0.6062 0.8706 0.083 Uiso 1 1 calc R B .
C57 C -0.2340(7) 0.5903(3) 0.8115(9) 0.080(4) Uani 1 1 d . B .
H57 H -0.2344 0.5707 0.8360 0.095 Uiso 1 1 calc R . .
C58 C 0.0723(6) 0.7295(2) 0.6876(7) 0.059(3) Uani 1 1 d . . .
H58A H 0.0383 0.7393 0.7232 0.071 Uiso 1 1 calc R . .
H58B H 0.0856 0.7445 0.6461 0.071 Uiso 1 1 calc R . .
C59 C 0.1349(6) 0.7210(2) 0.7361(7) 0.063(3) Uani 1 1 d . . .
H59A H 0.1713 0.7136 0.6994 0.075 Uiso 1 1 calc R . .
H59B H 0.1230 0.7040 0.7727 0.075 Uiso 1 1 calc R . .
C60 C 0.1640(6) 0.7478(3) 0.7863(7) 0.070(3) Uani 1 1 d . . .
H60A H 0.1673 0.7661 0.7524 0.105 Uiso 1 1 calc R . .
H60B H 0.2100 0.7425 0.8070 0.105 Uiso 1 1 calc R . .
H60C H 0.1332 0.7520 0.8314 0.105 Uiso 1 1 calc R . .
C61 C -0.2134(5) 0.6921(2) 0.9640(6) 0.053(2) Uani 1 1 d . . .
C62 C -0.1933(5) 0.7087(2) 0.8978(7) 0.056(3) Uani 1 1 d . . .
H62 H -0.2172 0.7268 0.8832 0.067 Uiso 1 1 calc R . .
C63 C -0.1386(5) 0.6987(2) 0.8535(7) 0.052(2) Uani 1 1 d . . .
C64 C -0.1050(6) 0.6721(2) 0.8721(7) 0.061(3) Uani 1 1 d . . .
C65 C -0.1246(5) 0.6550(2) 0.9379(6) 0.052(2) Uani 1 1 d . . .
H65 H -0.1015 0.6365 0.9508 0.062 Uiso 1 1 calc R . .
C66 C -0.1804(5) 0.6656(2) 0.9864(7) 0.057(3) Uani 1 1 d . . .
C67 C -0.1942(6) 0.6469(2) 1.0623(7) 0.060(3) Uani 1 1 d . . .
H67A H -0.2156 0.6605 1.1026 0.072 Uiso 1 1 calc R . .
H67B H -0.1493 0.6400 1.0846 0.072 Uiso 1 1 calc R . .
C68 C -0.2410(6) 0.6188(2) 1.0511(6) 0.059(3) Uani 1 1 d . . .
C69 C -0.2096(6) 0.5915(2) 1.0284(8) 0.071(3) Uani 1 1 d . . .
H69 H -0.1613 0.5916 1.0191 0.085 Uiso 1 1 calc R . .
C70 C -0.2452(7) 0.5645(2) 1.0186(9) 0.077(4) Uani 1 1 d . . .
C71 C -0.3162(7) 0.5646(2) 1.0370(8) 0.071(3) Uani 1 1 d . . .
C72 C -0.3477(6) 0.5909(2) 1.0578(7) 0.060(3) Uani 1 1 d . . .
H72 H -0.3958 0.5907 1.0689 0.072 Uiso 1 1 calc R . .
C73 C -0.3114(6) 0.6183(2) 1.0634(6) 0.057(3) Uani 1 1 d . . .
C74 C -0.3523(5) 0.6480(2) 1.0811(7) 0.058(3) Uani 1 1 d . . .
H74A H -0.3938 0.6429 1.1127 0.069 Uiso 1 1 calc R . .
H74B H -0.3231 0.6618 1.1139 0.069 Uiso 1 1 calc R . .
C75 C -0.3740(5) 0.6640(2) 1.0057(6) 0.053(2) Uani 1 1 d . . .
C76 C -0.4298(5) 0.6516(2) 0.9609(7) 0.055(3) Uani 1 1 d . . .
H76 H -0.4517 0.6336 0.9800 0.066 Uiso 1 1 calc R . .
C77 C -0.4539(5) 0.6648(2) 0.8903(6) 0.048(2) Uani 1 1 d . . .
C78 C -0.4250(5) 0.6917(2) 0.8638(6) 0.049(2) Uani 1 1 d . . .
C79 C -0.3712(5) 0.7048(2) 0.9064(7) 0.054(2) Uani 1 1 d . . .
H79 H -0.3528 0.7238 0.8890 0.065 Uiso 1 1 calc R . .
C80 C -0.3429(5) 0.6905(2) 0.9756(7) 0.052(2) Uani 1 1 d . . .
C81 C -0.2778(5) 0.7042(2) 1.0110(7) 0.054(2) Uani 1 1 d . . .
H81A H -0.2736 0.6986 1.0685 0.065 Uiso 1 1 calc R . .
H81B H -0.2799 0.7268 1.0072 0.065 Uiso 1 1 calc R . .
C82 C -0.1507(5) 0.7401(2) 0.7596(7) 0.057(3) Uani 1 1 d . . .
H82A H -0.1509 0.7558 0.8023 0.068 Uiso 1 1 calc R . .
H82B H -0.1991 0.7344 0.7471 0.068 Uiso 1 1 calc R . .
C83 C -0.1162(5) 0.7525(2) 0.6850(7) 0.056(2) Uani 1 1 d . . .
C84 C -0.0974(6) 0.7836(2) 0.6821(7) 0.056(3) Uani 1 1 d . . .
H84 H -0.1075 0.7972 0.7249 0.068 Uiso 1 1 calc R . .
C85 C -0.0639(6) 0.7931(3) 0.6149(7) 0.065(3) Uani 1 1 d . . .
H85 H -0.0491 0.8137 0.6118 0.077 Uiso 1 1 calc R . .
C86 C -0.0509(6) 0.7741(2) 0.5519(7) 0.059(3) Uani 1 1 d . . .
C87 C -0.0748(5) 0.7430(2) 0.5573(6) 0.051(2) Uani 1 1 d . . .
C88 C -0.0643(6) 0.7227(2) 0.4935(7) 0.060(3) Uani 1 1 d . . .
H88 H -0.0812 0.7023 0.4966 0.072 Uiso 1 1 calc R . .
C89 C -0.0291(6) 0.7323(3) 0.4258(8) 0.070(3) Uani 1 1 d . . .
H89 H -0.0222 0.7186 0.3823 0.084 Uiso 1 1 calc R . .
C90 C -0.0039(6) 0.7621(3) 0.4212(7) 0.064(3) Uani 1 1 d . . .
H90 H 0.0218 0.7681 0.3756 0.077 Uiso 1 1 calc R . .
C91 C -0.0154(6) 0.7826(3) 0.4807(7) 0.064(3) Uani 1 1 d . . .
H91 H 0.0004 0.8030 0.4747 0.076 Uiso 1 1 calc R . .
C92 C -0.0124(6) 0.6371(2) 0.8432(7) 0.059(3) Uani 1 1 d . . .
H92A H -0.0412 0.6190 0.8303 0.071 Uiso 1 1 calc R . .
H92B H -0.0007 0.6366 0.9013 0.071 Uiso 1 1 calc R . .
C93 C 0.0531(6) 0.6369(2) 0.7933(8) 0.064(3) Uani 1 1 d . . .
H93A H 0.0406 0.6400 0.7360 0.077 Uiso 1 1 calc R . .
H93B H 0.0829 0.6542 0.8102 0.077 Uiso 1 1 calc R . .
C94 C 0.0925(7) 0.6079(3) 0.8019(9) 0.083(4) Uani 1 1 d . . .
H94A H 0.1040 0.6045 0.8587 0.125 Uiso 1 1 calc R . .
H94B H 0.1352 0.6091 0.7708 0.125 Uiso 1 1 calc R . .
H94C H 0.0643 0.5908 0.7818 0.125 Uiso 1 1 calc R . .
C95 C -0.1477(11) 0.5365(4) 0.9815(16) 0.142(8) Uani 1 1 d . . .
H95A H -0.1224 0.5386 1.0332 0.170 Uiso 1 1 calc R . .
H95B H -0.1331 0.5530 0.9449 0.170 Uiso 1 1 calc R . .
C96 C -0.1324(11) 0.5007(4) 0.9386(16) 0.133(7) Uani 1 1 d . . .
C97 C -0.0946(9) 0.4846(4) 0.9785(12) 0.116(6) Uani 1 1 d . . .
H97 H -0.0761 0.4901 1.0296 0.139 Uiso 1 1 calc R . .
C98 C -0.0823(9) 0.4583(3) 0.9411(15) 0.120(7) Uani 1 1 d . . .
C99 C -0.1078(8) 0.4491(3) 0.8643(10) 0.091(4) Uani 1 1 d . . .
C100 C -0.1507(9) 0.4687(3) 0.8300(13) 0.104(5) Uani 1 1 d . . .
H100 H -0.1663 0.4643 0.7769 0.125 Uiso 1 1 calc R . .
C101 C -0.0866(9) 0.4220(3) 0.8358(14) 0.119(6) Uani 1 1 d . . .
H101 H -0.1030 0.4152 0.7848 0.143 Uiso 1 1 calc R . .
C102 C -0.0417(10) 0.4039(4) 0.8791(15) 0.130(7) Uani 1 1 d . . .
H102 H -0.0290 0.3849 0.8560 0.156 Uiso 1 1 calc R . .
C103 C -0.0152(11) 0.4107(4) 0.9491(15) 0.132(7) Uani 1 1 d . . .
H103 H 0.0187 0.3982 0.9744 0.158 Uiso 1 1 calc R . .
C104 C -0.0390(11) 0.4368(5) 0.9838(18) 0.153(8) Uani 1 1 d . . .
H104 H -0.0267 0.4409 1.0381 0.184 Uiso 1 1 calc R . .
C105 C -0.4115(12) 0.5346(5) 1.0677(15) 0.145(7) Uiso 1 1 d . . .
H10A H -0.4440 0.5486 1.0400 0.174 Uiso 1 1 calc R . .
H10B H -0.4089 0.5403 1.1252 0.174 Uiso 1 1 calc R . .
C106 C -0.436(2) 0.5006(8) 1.058(2) 0.226(14) Uiso 1 1 d . . .
H10C H -0.4852 0.4983 1.0718 0.271 Uiso 1 1 calc R . .
H10D H -0.4284 0.4931 1.0027 0.271 Uiso 1 1 calc R . .
C107 C -0.3937(19) 0.4857(7) 1.113(2) 0.224(13) Uiso 1 1 d . . .
H10E H -0.3478 0.4828 1.0897 0.336 Uiso 1 1 calc R . .
H10F H -0.4137 0.4657 1.1258 0.336 Uiso 1 1 calc R . .
H10G H -0.3897 0.4979 1.1620 0.336 Uiso 1 1 calc R . .
C108 C -0.5277(6) 0.6219(2) 0.8560(7) 0.055(3) Uani 1 1 d . . .
H10H H -0.5471 0.6191 0.9104 0.066 Uiso 1 1 calc R . .
H10I H -0.4867 0.6086 0.8511 0.066 Uiso 1 1 calc R . .
C109 C -0.5812(5) 0.6133(2) 0.7931(6) 0.052(2) Uani 1 1 d . . .
C110 C -0.5793(6) 0.5842(2) 0.7621(8) 0.064(3) Uani 1 1 d . . .
H110 H -0.5439 0.5704 0.7782 0.076 Uiso 1 1 calc R . .
C111 C -0.6285(6) 0.5753(2) 0.7082(8) 0.069(3) Uani 1 1 d . . .
H111 H -0.6280 0.5552 0.6870 0.083 Uiso 1 1 calc R . .
C112 C -0.6815(6) 0.5965(2) 0.6831(7) 0.057(3) Uani 1 1 d . . .
C113 C -0.6797(5) 0.6257(2) 0.7163(7) 0.058(3) Uani 1 1 d . . .
C114 C -0.7314(6) 0.6471(2) 0.6944(7) 0.061(3) Uani 1 1 d . . .
H114 H -0.7313 0.6667 0.7190 0.074 Uiso 1 1 calc R . .
C115 C -0.7815(6) 0.6402(2) 0.6389(7) 0.063(3) Uani 1 1 d . . .
H115 H -0.8154 0.6549 0.6242 0.075 Uiso 1 1 calc R . .
C116 C -0.7823(6) 0.6112(2) 0.6040(8) 0.068(3) Uani 1 1 d . . .
H116 H -0.8161 0.6061 0.5645 0.082 Uiso 1 1 calc R . .
C117 C -0.7329(7) 0.5897(3) 0.6278(8) 0.075(3) Uani 1 1 d . . .
H117 H -0.7347 0.5698 0.6052 0.091 Uiso 1 1 calc R . .
C118 C -0.4258(6) 0.7305(2) 0.7589(7) 0.059(3) Uani 1 1 d . . .
H11A H -0.4113 0.7452 0.8011 0.070 Uiso 1 1 calc R . .
H11B H -0.4604 0.7408 0.7240 0.070 Uiso 1 1 calc R . .
C119 C -0.3637(6) 0.7219(3) 0.7091(8) 0.067(3) Uani 1 1 d . . .
H11C H -0.3770 0.7053 0.6715 0.080 Uiso 1 1 calc R . .
H11D H -0.3270 0.7139 0.7452 0.080 Uiso 1 1 calc R . .
C120 C -0.3349(6) 0.7485(3) 0.6612(8) 0.072(3) Uani 1 1 d . . .
H12A H -0.3700 0.7557 0.6228 0.108 Uiso 1 1 calc R . .
H12B H -0.2939 0.7418 0.6319 0.108 Uiso 1 1 calc R . .
H12C H -0.3223 0.7651 0.6979 0.108 Uiso 1 1 calc R . .
C121 C -0.3639(12) 0.5137(5) 0.8417(15) 0.147(7) Uiso 1 1 d . . .
H12D H -0.3266 0.5117 0.8027 0.220 Uiso 1 1 calc R . .
H12E H -0.3880 0.4942 0.8469 0.220 Uiso 1 1 calc R . .
H12F H -0.3445 0.5197 0.8940 0.220 Uiso 1 1 calc R . .
C123 C 0.3040(7) 0.8171(2) 0.5729(9) 0.069(3) Uani 1 1 d . . .
H123 H 0.3554 0.8081 0.5936 0.083 Uiso 1 1 calc R . .
C124 C 0.2923(7) 0.8381(3) 0.4803(8) 0.074(3) Uani 1 1 d . . .
H124 H 0.3363 0.8436 0.4396 0.089 Uiso 1 1 calc R . .
C125 C 0.3449(7) 0.9014(2) 0.5256(9) 0.079(4) Uani 1 1 d . . .
H125 H 0.3319 0.9022 0.4599 0.095 Uiso 1 1 calc R . .
C126 C 0.4025(7) 0.8723(3) 0.5672(9) 0.081(4) Uani 1 1 d . . .
H126 H 0.4291 0.8542 0.5316 0.098 Uiso 1 1 calc R . .
C127 C -0.1118(10) 0.8745(3) 0.8875(10) 0.104(5) Uani 1 1 d . . .
H127 H -0.0876 0.8565 0.9265 0.125 Uiso 1 1 calc R . .
C128 C -0.1677(12) 0.9020(3) 0.9227(10) 0.117(6) Uani 1 1 d . . .
H128 H -0.1806 0.9021 0.9882 0.140 Uiso 1 1 calc R . .
C129 C -0.2958(9) 0.8602(3) 0.9396(9) 0.093(5) Uani 1 1 d . . .
H129 H -0.3048 0.8825 0.9707 0.112 Uiso 1 1 calc R . .
C130 C -0.3201(8) 0.8548(3) 0.8437(12) 0.101(5) Uani 1 1 d . . .
H130 H -0.3454 0.8728 0.8056 0.122 Uiso 1 1 calc R . .
C32B C 0.0848(10) 0.5361(4) 0.4017(12) 0.117(5) Uiso 1 1 d . B 2
H32C H 0.0688 0.5507 0.3599 0.140 Uiso 1 1 calc R B 2
H32D H 0.0617 0.5413 0.4528 0.140 Uiso 1 1 calc R B 2
C33B C 0.0669(19) 0.5035(6) 0.377(2) 0.192(11) Uiso 1 1 d . B 2
H33C H 0.0184 0.5012 0.3588 0.231 Uiso 1 1 calc R B 2
H33D H 0.0988 0.4952 0.3364 0.231 Uiso 1 1 calc R B 2
C34B C 0.078(3) 0.4919(10) 0.451(3) 0.33(2) Uiso 1 1 d . B 2
H34D H 0.0738 0.4697 0.4496 0.498 Uiso 1 1 calc R B 2
H34E H 0.0445 0.5004 0.4887 0.498 Uiso 1 1 calc R B 2
H34F H 0.1250 0.4974 0.4695 0.498 Uiso 1 1 calc R B 2
C29 C 0.4124(12) 0.4376(5) 0.6966(15) 0.139(7) Uiso 1 1 d . B .
H29 H 0.4027 0.4308 0.7495 0.166 Uiso 1 1 calc R . .
C31 C 0.4651(10) 0.4264(4) 0.5652(12) 0.117(5) Uiso 1 1 d . B .
H31 H 0.4887 0.4122 0.5321 0.140 Uiso 1 1 calc R . .
C28 C 0.3862(12) 0.4680(5) 0.6651(13) 0.132(6) Uiso 1 1 d . . .
H28 H 0.3596 0.4809 0.6987 0.158 Uiso 1 1 calc R B .
C30 C 0.4526(11) 0.4200(5) 0.6422(13) 0.122(6) Uiso 1 1 d . . .
H30 H 0.4725 0.4017 0.6628 0.146 Uiso 1 1 calc R B .


_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
Ag1 N2 2.189(7) 1_455 ?
Ag1 N6 2.197(7) . ?
Ag1 O11 2.513(7) . ?
O1 C3 1.356(13) . ?
O1 C32B 1.42(2) . ?
N1 C23 1.252(17) . ?
N1 C27 1.365(18) . ?
C1 C6 1.356(15) . ?
C1 C2 1.430(14) . ?
C1 C21 1.522(15) . ?
B1 B6 1.74(2) . ?
B1 B2 1.74(2) . ?
B1 B3 1.755(19) . ?
B1 B5 1.770(18) . ?
B1 B4 1.81(2) . ?
Ag2 N4 2.198(7) . ?
Ag2 N3 2.200(8) . ?
Ag2 O6 2.510(6) . ?
O2 C4 1.384(13) . ?
O2 C22 1.432(15) . ?
N2 C36 1.300(13) . ?
N2 C40 1.378(13) . ?
N2 Ag1 2.189(7) 1_655 ?
C2 C3 1.394(16) . ?
B2 B6 1.741(17) . ?
B2 B3 1.74(2) . ?
B2 B7 1.755(18) . ?
B2 C123 1.782(17) . ?
Co3 B16 2.037(10) . ?
Co3 B9 2.039(13) . ?
Co3 B8 2.043(11) . ?
Co3 B18 2.051(15) . ?
Co3 B17 2.059(11) . ?
Co3 C124 2.077(12) . ?
Co3 B7 2.087(12) . ?
Co3 C125 2.105(13) . ?
Co3 C123 2.117(10) . ?
Co3 C126 2.141(13) . ?
O3 C10 1.380(12) . ?
O3 C45 1.426(11) . ?
N3 C49 1.298(13) . ?
N3 C53 1.434(14) . ?
C3 C4 1.422(16) . ?
B3 C123 1.79(2) . ?
B3 B4 1.80(2) . ?
B3 C124 1.804(17) . ?
Co4 B35 2.032(11) . ?
Co4 B27 2.035(14) . ?
Co4 B36 2.044(11) . ?
Co4 C129 2.055(14) . ?
Co4 B26 2.074(12) . ?
Co4 B34 2.077(16) . ?
Co4 C127 2.089(17) . ?
Co4 C130 2.095(16) . ?
Co4 C128 2.104(14) . ?
Co4 B25 2.119(13) . ?
O4 C11 1.373(13) . ?
O4 C35 1.441(11) . ?
N4 C83 1.317(13) . ?
N4 C87 1.363(12) . ?
C4 C5 1.389(15) . ?
B4 B9 1.712(18) . ?
B4 B5 1.78(2) . ?
B4 C124 1.84(2) . ?
O5 C17 1.376(13) . ?
O5 C58 1.416(12) . ?
N5 C100 1.35(3) . ?
N5 C96 1.48(3) . ?
C5 C6 1.360(15) . ?
B5 B8 1.71(2) . ?
B5 B6 1.71(2) . ?
B5 B9 1.72(2) . ?
O6 C18 1.376(12) . ?
O6 C48 1.416(11) . ?
N6 C109 1.345(13) . ?
N6 C113 1.404(14) . ?
C6 C7 1.547(14) . ?
B6 B8 1.682(16) . ?
B6 B7 1.817(19) . ?
O7 C63 1.402(12) . ?
O7 C82 1.415(12) . ?
N7 O14 1.27(2) . ?
N7 O13 1.31(2) . ?
N7 C121 1.41(3) . ?
C7 C8 1.505(16) . ?
B7 B8 1.700(17) . ?
B7 C123 1.766(17) . ?
O8 C64 1.399(12) . ?
O8 C92 1.437(12) . ?
N8 O16 1.19(3) . ?
N8 O17 1.35(3) . ?
N8 C122 1.37(5) . ?
C8 C9 1.395(15) . ?
C8 C13 1.407(14) . ?
B8 B9 1.637(19) . ?
O9 C70 1.367(14) . ?
O9 C95 1.38(2) . ?
C9 C10 1.383(15) . ?
B9 C124 1.712(17) . ?
O10 C105 1.38(2) . ?
O10 C71 1.384(14) . ?
C10 C11 1.389(14) . ?
B10 B12 1.74(2) . ?
B10 B14 1.75(2) . ?
B10 B15 1.75(3) . ?
B10 B11 1.77(2) . ?
B10 B13 1.77(2) . ?
O11 C77 1.377(12) . ?
O11 C108 1.456(11) . ?
C11 C12 1.388(15) . ?
B11 B13 1.758(18) . ?
B11 B12 1.79(2) . ?
B11 C126 1.80(2) . ?
B11 B18 1.833(18) . ?
O12 C78 1.393(12) . ?
O12 C118 1.448(11) . ?
C12 C13 1.404(15) . ?
B12 B15 1.74(2) . ?
B12 C125 1.74(2) . ?
B12 C126 1.807(17) . ?
C13 C14 1.522(15) . ?
B13 B17 1.718(19) . ?
B13 B14 1.77(2) . ?
B13 B18 1.820(17) . ?
C14 C15 1.522(15) . ?
B14 B15 1.74(2) . ?
B14 B17 1.744(15) . ?
B14 B16 1.76(2) . ?
C15 C16 1.382(14) . ?
C15 C20 1.400(14) . ?
B15 B16 1.705(19) . ?
B15 C125 1.759(18) . ?
C16 C17 1.372(15) . ?
B16 B17 1.650(17) . ?
B16 C125 1.676(18) . ?
C17 C18 1.421(14) . ?
B17 B18 1.699(16) . ?
C18 C19 1.325(15) . ?
B18 C126 1.798(18) . ?
C19 C20 1.434(14) . ?
B19 B20 1.735(19) . ?
B19 B24 1.76(3) . ?
B19 B21 1.79(2) . ?
B19 B22 1.80(3) . ?
B19 B23 1.82(2) . ?
C20 C21 1.531(15) . ?
B20 B21 1.76(2) . ?
B20 B25 1.764(18) . ?
B20 B24 1.76(2) . ?
B20 B26 1.780(18) . ?
B21 B27 1.740(17) . ?
B21 B22 1.79(2) . ?
B21 B26 1.797(18) . ?
C22 C23 1.450(17) . ?
B22 C129 1.68(2) . ?
B22 B27 1.75(3) . ?
B22 B23 1.80(3) . ?
C23 C24 1.37(2) . ?
B23 C129 1.71(3) . ?
B23 C130 1.71(2) . ?
B23 B24 1.74(3) . ?
C24 C25 1.38(2) . ?
B24 C130 1.71(2) . ?
B24 B25 1.81(2) . ?
C25 C26 1.32(2) . ?
B25 C130 1.757(18) . ?
B25 B26 1.77(2) . ?
C26 C27 1.46(2) . ?
C26 C31 1.56(2) . ?
B26 B27 1.730(19) . ?
C27 C28 1.42(2) . ?
B27 C129 1.68(2) . ?
B28 B33 1.73(2) . ?
B28 B32 1.75(3) . ?
B28 B29 1.77(3) . ?
B28 B30 1.78(3) . ?
B28 B31 1.79(3) . ?
B29 B30 1.78(3) . ?
B29 B34 1.80(2) . ?
B29 C127 1.80(2) . ?
B29 B33 1.81(2) . ?
B30 C128 1.66(3) . ?
B30 B31 1.77(4) . ?
B30 C127 1.80(2) . ?
B31 B36 1.68(2) . ?
B31 B32 1.73(3) . ?
B31 C128 1.82(2) . ?
B32 B33 1.75(2) . ?
B32 B36 1.76(2) . ?
B32 B35 1.773(16) . ?
B33 B35 1.710(19) . ?
B33 B34 1.823(18) . ?
B34 B35 1.725(19) . ?
B34 C127 1.82(2) . ?
C35 C36 1.503(15) . ?
B35 B36 1.629(18) . ?
C36 C37 1.408(14) . ?
B36 C128 1.74(2) . ?
C37 C38 1.356(16) . ?
C38 C39 1.414(16) . ?
C39 C44 1.406(16) . ?
C39 C40 1.431(13) . ?
C40 C41 1.421(15) . ?
C41 C42 1.363(16) . ?
C42 C43 1.370(15) . ?
C43 C44 1.345(17) . ?
C45 C46 1.505(16) . ?
C46 C47 1.552(14) . ?
C48 C49 1.493(14) . ?
C49 C50 1.404(15) . ?
C50 C51 1.364(17) . ?
C51 C52 1.429(16) . ?
C52 C53 1.369(15) . ?
C52 C57 1.396(17) . ?
C53 C54 1.415(15) . ?
C54 C55 1.354(16) . ?
C55 C56 1.418(16) . ?
C56 C57 1.356(17) . ?
C58 C59 1.497(16) . ?
C59 C60 1.545(16) . ?
C61 C66 1.373(15) . ?
C61 C62 1.379(15) . ?
C61 C81 1.571(14) . ?
C62 C63 1.368(14) . ?
C63 C64 1.370(15) . ?
C64 C65 1.383(15) . ?
C65 C66 1.432(14) . ?
C66 C67 1.530(16) . ?
C67 C68 1.538(15) . ?
C68 C73 1.380(16) . ?
C68 C69 1.393(15) . ?
C69 C70 1.379(17) . ?
C70 C71 1.411(18) . ?
C71 C72 1.349(15) . ?
C72 C73 1.395(15) . ?
C73 C74 1.552(15) . ?
C74 C75 1.495(15) . ?
C75 C80 1.402(14) . ?
C75 C76 1.415(15) . ?
C76 C77 1.386(15) . ?
C77 C78 1.377(13) . ?
C78 C79 1.380(14) . ?
C79 C80 1.417(15) . ?
C80 C81 1.513(14) . ?
C82 C83 1.516(15) . ?
C83 C84 1.409(14) . ?
C84 C85 1.362(16) . ?
C85 C86 1.364(16) . ?
C86 C91 1.426(16) . ?
C86 C87 1.440(14) . ?
C87 C88 1.401(15) . ?
C88 C89 1.389(17) . ?
C89 C90 1.392(15) . ?
C90 C91 1.358(16) . ?
C92 C93 1.523(16) . ?
C93 C94 1.491(15) . ?
C95 C96 1.75(3) . ?
C96 C97 1.21(2) . ?
C97 C98 1.33(2) . ?
C98 C99 1.42(3) . ?
C98 C104 1.44(3) . ?
C99 C100 1.32(2) . ?
C99 C101 1.34(2) . ?
C101 C102 1.38(3) . ?
C102 C103 1.30(3) . ?
C103 C104 1.36(3) . ?
C105 C106 1.57(4) . ?
C106 C107 1.38(4) . ?
C108 C109 1.514(15) . ?
C109 C110 1.376(14) . ?
C110 C111 1.360(17) . ?
C111 C112 1.440(16) . ?
C112 C117 1.381(17) . ?
C112 C113 1.396(15) . ?
C113 C114 1.415(16) . ?
C114 C115 1.368(17) . ?
C115 C116 1.397(16) . ?
C116 C117 1.397(17) . ?
C118 C119 1.515(15) . ?
C119 C120 1.520(16) . ?
C123 C124 1.808(18) . ?
C125 C126 1.824(19) . ?
C127 C128 1.72(3) . ?
C129 C130 1.68(3) . ?
C32B C33B 1.52(3) . ?
C33B C34B 1.35(5) . ?
C29 C30 1.43(3) . ?
C29 C28 1.52(3) . ?
C31 C30 1.33(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N6 176.2(3) 1_455 . ?
N2 Ag1 O11 112.4(3) 1_455 . ?
N6 Ag1 O11 71.2(3) . . ?
C3 O1 C32B 117.4(11) . . ?
C23 N1 C27 118.9(13) . . ?
C6 C1 C2 118.4(10) . . ?
C6 C1 C21 125.2(9) . . ?
C2 C1 C21 116.4(10) . . ?
B6 B1 B2 60.2(8) . . ?
B6 B1 B3 107.9(10) . . ?
B2 B1 B3 59.9(8) . . ?
B6 B1 B5 58.5(8) . . ?
B2 B1 B5 106.6(10) . . ?
B3 B1 B5 107.4(10) . . ?
B6 B1 B4 107.3(9) . . ?
B2 B1 B4 108.3(9) . . ?
B3 B1 B4 60.7(8) . . ?
B5 B1 B4 59.7(8) . . ?
N4 Ag2 N3 174.3(3) . . ?
N4 Ag2 O6 115.1(3) . . ?
N3 Ag2 O6 69.6(3) . . ?
C4 O2 C22 115.9(9) . . ?
C36 N2 C40 120.3(8) . . ?
C36 N2 Ag1 120.3(7) . 1_655 ?
C40 N2 Ag1 118.0(6) . 1_655 ?
C3 C2 C1 121.3(11) . . ?
B1 B2 B6 59.9(8) . . ?
B1 B2 B3 60.6(8) . . ?
B6 B2 B3 108.2(10) . . ?
B1 B2 B7 111.2(9) . . ?
B6 B2 B7 62.6(7) . . ?
B3 B2 B7 108.9(9) . . ?
B1 B2 C123 111.1(10) . . ?
B6 B2 C123 110.6(8) . . ?
B3 B2 C123 61.1(8) . . ?
B7 B2 C123 59.9(7) . . ?
B16 Co3 B9 100.2(5) . . ?
B16 Co3 B8 99.6(5) . . ?
B9 Co3 B8 47.3(5) . . ?
B16 Co3 B18 84.3(5) . . ?
B9 Co3 B18 175.1(5) . . ?
B8 Co3 B18 134.0(5) . . ?
B16 Co3 B17 47.5(5) . . ?
B9 Co3 B17 135.8(5) . . ?
B8 Co3 B17 101.9(5) . . ?
B18 Co3 B17 48.8(4) . . ?
B16 Co3 C124 132.1(5) . . ?
B9 Co3 C124 49.2(5) . . ?
B8 Co3 C124 84.3(5) . . ?
B18 Co3 C124 126.3(5) . . ?
B17 Co3 C124 173.8(5) . . ?
B16 Co3 B7 130.6(5) . . ?
B9 Co3 B7 83.7(5) . . ?
B8 Co3 B7 48.6(5) . . ?
B18 Co3 B7 94.6(5) . . ?
B17 Co3 B7 96.7(5) . . ?
C124 Co3 B7 87.2(5) . . ?
B16 Co3 C125 47.7(5) . . ?
B9 Co3 C125 95.1(5) . . ?
B8 Co3 C125 129.3(5) . . ?
B18 Co3 C125 86.7(6) . . ?
B17 Co3 C125 82.8(5) . . ?
C124 Co3 C125 93.5(5) . . ?
B7 Co3 C125 177.7(5) . . ?
B16 Co3 C123 175.6(6) . . ?
B9 Co3 C123 84.1(5) . . ?
B8 Co3 C123 83.4(5) . . ?
B18 Co3 C123 91.3(5) . . ?
B17 Co3 C123 129.0(5) . . ?
C124 Co3 C123 51.0(5) . . ?
B7 Co3 C123 49.7(5) . . ?
C125 Co3 C123 132.2(5) . . ?
B16 Co3 C126 84.5(5) . . ?
B9 Co3 C126 127.6(5) . . ?
B8 Co3 C126 173.8(5) . . ?
B18 Co3 C126 50.7(5) . . ?
B17 Co3 C126 84.3(5) . . ?
C124 Co3 C126 89.6(5) . . ?
B7 Co3 C126 131.3(5) . . ?
C125 Co3 C126 50.9(5) . . ?
C123 Co3 C126 92.8(5) . . ?
C10 O3 C45 117.9(8) . . ?
C49 N3 C53 118.2(8) . . ?
C49 N3 Ag2 121.8(7) . . ?
C53 N3 Ag2 117.6(6) . . ?
O1 C3 C2 125.3(11) . . ?
O1 C3 C4 116.2(10) . . ?
C2 C3 C4 118.3(10) . . ?
B2 B3 B1 59.5(9) . . ?
B2 B3 C123 60.5(7) . . ?
B1 B3 C123 109.8(10) . . ?
B2 B3 B4 108.5(10) . . ?
B1 B3 B4 61.3(8) . . ?
C123 B3 B4 110.3(9) . . ?
B2 B3 C124 108.1(9) . . ?
B1 B3 C124 110.1(9) . . ?
C123 B3 C124 60.3(7) . . ?
B4 B3 C124 61.1(7) . . ?
B35 Co4 B27 177.3(7) . . ?
B35 Co4 B36 47.1(5) . . ?
B27 Co4 B36 132.3(5) . . ?
B35 Co4 C129 133.4(6) . . ?
B27 Co4 C129 48.4(7) . . ?
B36 Co4 C129 99.2(6) . . ?
B35 Co4 B26 130.6(5) . . ?
B27 Co4 B26 49.8(5) . . ?
B36 Co4 B26 176.4(6) . . ?
C129 Co4 B26 84.3(5) . . ?
B35 Co4 B34 49.6(5) . . ?
B27 Co4 B34 128.6(6) . . ?
B36 Co4 B34 84.4(6) . . ?
C129 Co4 B34 176.3(5) . . ?
B26 Co4 B34 92.1(5) . . ?
B35 Co4 C127 85.7(6) . . ?
B27 Co4 C127 91.7(7) . . ?
B36 Co4 C127 84.6(6) . . ?
C129 Co4 C127 128.2(7) . . ?
B26 Co4 C127 92.4(6) . . ?
B34 Co4 C127 51.8(6) . . ?
B35 Co4 C130 99.2(6) . . ?
B27 Co4 C130 83.4(7) . . ?
B36 Co4 C130 98.3(6) . . ?
C129 Co4 C130 47.6(7) . . ?
B26 Co4 C130 84.7(5) . . ?
B34 Co4 C130 132.2(7) . . ?
C127 Co4 C130 175.1(7) . . ?
B35 Co4 C128 83.7(6) . . ?
B27 Co4 C128 94.2(6) . . ?
B36 Co4 C128 49.6(6) . . ?
C129 Co4 C128 96.3(7) . . ?
B26 Co4 C128 129.3(6) . . ?
B34 Co4 C128 86.0(7) . . ?
C127 Co4 C128 48.5(8) . . ?
C130 Co4 C128 131.2(7) . . ?
B35 Co4 B25 96.7(5) . . ?
B27 Co4 B25 85.3(6) . . ?
B36 Co4 B25 131.1(6) . . ?
C129 Co4 B25 83.9(5) . . ?
B26 Co4 B25 50.0(5) . . ?
B34 Co4 B25 93.9(5) . . ?
C127 Co4 B25 130.9(6) . . ?
C130 Co4 B25 49.3(5) . . ?
C128 Co4 B25 179.3(7) . . ?
C11 O4 C35 117.7(8) . . ?
C83 N4 C87 119.4(8) . . ?
C83 N4 Ag2 120.0(7) . . ?
C87 N4 Ag2 118.2(6) . . ?
O2 C4 C5 126.0(10) . . ?
O2 C4 C3 116.0(10) . . ?
C5 C4 C3 118.0(10) . . ?
B9 B4 B5 58.8(8) . . ?
B9 B4 B3 102.0(10) . . ?
B5 B4 B3 104.7(11) . . ?
B9 B4 B1 103.1(11) . . ?
B5 B4 B1 58.9(8) . . ?
B3 B4 B1 58.0(8) . . ?
B9 B4 C124 57.6(7) . . ?
B5 B4 C124 106.7(10) . . ?
B3 B4 C124 59.4(7) . . ?
B1 B4 C124 106.1(11) . . ?
C17 O5 C58 117.6(8) . . ?
C100 N5 C96 109(2) . . ?
C6 C5 C4 123.1(10) . . ?
B8 B5 B6 58.9(8) . . ?
B8 B5 B9 57.1(8) . . ?
B6 B5 B9 105.0(10) . . ?
B8 B5 B1 104.5(10) . . ?
B6 B5 B1 59.8(8) . . ?
B9 B5 B1 104.8(10) . . ?
B8 B5 B4 105.4(10) . . ?
B6 B5 B4 109.7(10) . . ?
B9 B5 B4 58.5(8) . . ?
B1 B5 B4 61.4(8) . . ?
C18 O6 C48 118.9(7) . . ?
C18 O6 Ag2 125.7(5) . . ?
C48 O6 Ag2 111.5(5) . . ?
C109 N6 C113 117.4(8) . . ?
C109 N6 Ag1 121.2(7) . . ?
C113 N6 Ag1 119.7(6) . . ?
C1 C6 C5 120.8(10) . . ?
C1 C6 C7 122.0(10) . . ?
C5 C6 C7 117.2(10) . . ?
B8 B6 B5 60.3(8) . . ?
B8 B6 B1 107.1(11) . . ?
B5 B6 B1 61.7(9) . . ?
B8 B6 B2 103.8(9) . . ?
B5 B6 B2 108.9(10) . . ?
B1 B6 B2 59.9(8) . . ?
B8 B6 B7 58.0(7) . . ?
B5 B6 B7 109.0(10) . . ?
B1 B6 B7 108.3(9) . . ?
B2 B6 B7 59.1(7) . . ?
C63 O7 C82 117.1(7) . . ?
O14 N7 O13 115(2) . . ?
O14 N7 C121 124(2) . . ?
O13 N7 C121 121(2) . . ?
C8 C7 C6 114.5(8) . . ?
B8 B7 B2 102.5(10) . . ?
B8 B7 C123 106.0(9) . . ?
B2 B7 C123 60.8(7) . . ?
B8 B7 B6 57.0(7) . . ?
B2 B7 B6 58.3(7) . . ?
C123 B7 B6 107.8(10) . . ?
B8 B7 Co3 64.4(6) . . ?
B2 B7 Co3 118.2(8) . . ?
C123 B7 Co3 66.0(5) . . ?
B6 B7 Co3 116.3(8) . . ?
C64 O8 C92 116.3(8) . . ?
O16 N8 O17 97(3) . . ?
O16 N8 C122 150(4) . . ?
O17 N8 C122 112(3) . . ?
C9 C8 C13 119.1(10) . . ?
C9 C8 C7 117.7(9) . . ?
C13 C8 C7 122.9(10) . . ?
B9 B8 B6 110.3(10) . . ?
B9 B8 B7 111.2(9) . . ?
B6 B8 B7 65.0(8) . . ?
B9 B8 B5 61.8(8) . . ?
B6 B8 B5 60.8(9) . . ?
B7 B8 B5 115.2(9) . . ?
B9 B8 Co3 66.2(6) . . ?
B6 B8 Co3 125.7(8) . . ?
B7 B8 Co3 67.0(6) . . ?
B5 B8 Co3 124.2(9) . . ?
C70 O9 C95 116.9(12) . . ?
C10 C9 C8 122.2(10) . . ?
B8 B9 B4 112.0(10) . . ?
B8 B9 C124 111.2(9) . . ?
B4 B9 C124 64.8(8) . . ?
B8 B9 B5 61.1(8) . . ?
B4 B9 B5 62.7(8) . . ?
C124 B9 B5 115.7(9) . . ?
B8 B9 Co3 66.5(6) . . ?
B4 B9 Co3 126.1(8) . . ?
C124 B9 Co3 66.6(6) . . ?
B5 B9 Co3 123.9(9) . . ?
C105 O10 C71 114.9(13) . . ?
O3 C10 C9 126.1(9) . . ?
O3 C10 C11 114.6(9) . . ?
C9 C10 C11 118.9(10) . . ?
B12 B10 B14 108.1(13) . . ?
B12 B10 B15 59.8(10) . . ?
B14 B10 B15 59.8(10) . . ?
B12 B10 B11 61.2(9) . . ?
B14 B10 B11 108.9(10) . . ?
B15 B10 B11 109.0(12) . . ?
B12 B10 B13 108.0(10) . . ?
B14 B10 B13 60.4(8) . . ?
B15 B10 B13 107.8(11) . . ?
B11 B10 B13 59.6(8) . . ?
C77 O11 C108 117.8(7) . . ?
C77 O11 Ag1 126.3(5) . . ?
C108 O11 Ag1 108.0(6) . . ?
O4 C11 C12 124.0(9) . . ?
O4 C11 C10 116.3(9) . . ?
C12 C11 C10 119.7(10) . . ?
B13 B11 B10 60.5(8) . . ?
B13 B11 B12 106.8(10) . . ?
B10 B11 B12 58.7(9) . . ?
B13 B11 C126 109.5(10) . . ?
B10 B11 C126 109.0(12) . . ?
B12 B11 C126 60.5(8) . . ?
B13 B11 B18 60.9(7) . . ?
B10 B11 B18 108.1(10) . . ?
B12 B11 B18 105.8(11) . . ?
C126 B11 B18 59.3(7) . . ?
C78 O12 C118 118.2(8) . . ?
C11 C12 C13 121.9(9) . . ?
B10 B12 B15 60.4(10) . . ?
B10 B12 C125 109.4(11) . . ?
B15 B12 C125 60.7(9) . . ?
B10 B12 B11 60.1(9) . . ?
B15 B12 B11 108.6(11) . . ?
C125 B12 B11 109.0(10) . . ?
B10 B12 C126 109.9(10) . . ?
B15 B12 C126 111.0(11) . . ?
C125 B12 C126 61.8(8) . . ?
B11 B12 C126 60.2(8) . . ?
C12 C13 C8 118.1(9) . . ?
C12 C13 C14 118.3(9) . . ?
C8 C13 C14 123.5(9) . . ?
B17 B13 B11 105.5(10) . . ?
B17 B13 B14 60.0(8) . . ?
B11 B13 B14 108.0(11) . . ?
B17 B13 B10 104.8(11) . . ?
B11 B13 B10 60.0(8) . . ?
B14 B13 B10 59.0(8) . . ?
B17 B13 B18 57.3(7) . . ?
B11 B13 B18 61.6(7) . . ?
B14 B13 B18 107.8(11) . . ?
B10 B13 B18 108.3(11) . . ?
C13 C14 C15 110.9(8) . . ?
B15 B14 B17 104.0(9) . . ?
B15 B14 B10 60.3(10) . . ?
B17 B14 B10 104.9(9) . . ?
B15 B14 B16 58.3(8) . . ?
B17 B14 B16 56.2(7) . . ?
B10 B14 B16 104.2(11) . . ?
B15 B14 B13 108.3(10) . . ?
B17 B14 B13 58.5(7) . . ?
B10 B14 B13 60.6(9) . . ?
B16 B14 B13 103.6(9) . . ?
C16 C15 C20 119.5(10) . . ?
C16 C15 C14 117.1(9) . . ?
C20 C15 C14 123.1(9) . . ?
B16 B15 B12 104.3(9) . . ?
B16 B15 B14 61.4(8) . . ?
B12 B15 B14 108.2(12) . . ?
B16 B15 B10 106.4(11) . . ?
B12 B15 B10 59.8(10) . . ?
B14 B15 B10 59.9(9) . . ?
B16 B15 C125 57.9(7) . . ?
B12 B15 C125 59.7(8) . . ?
B14 B15 C125 109.5(10) . . ?
B10 B15 C125 108.0(11) . . ?
C17 C16 C15 122.8(9) . . ?
B17 B16 C125 111.7(9) . . ?
B17 B16 B15 109.9(10) . . ?
C125 B16 B15 62.7(8) . . ?
B17 B16 B14 61.4(7) . . ?
C125 B16 B14 112.6(10) . . ?
B15 B16 B14 60.3(8) . . ?
B17 B16 Co3 66.9(5) . . ?
C125 B16 Co3 68.2(5) . . ?
B15 B16 Co3 124.9(8) . . ?
B14 B16 Co3 124.0(8) . . ?
C16 C17 O5 127.2(9) . . ?
C16 C17 C18 117.9(9) . . ?
O5 C17 C18 114.8(9) . . ?
B16 B17 B18 110.0(9) . . ?
B16 B17 B13 111.0(9) . . ?
B18 B17 B13 64.4(7) . . ?
B16 B17 B14 62.5(8) . . ?
B18 B17 B14 114.9(9) . . ?
B13 B17 B14 61.5(8) . . ?
B16 B17 Co3 65.6(5) . . ?
B18 B17 Co3 65.3(6) . . ?
B13 B17 Co3 123.6(7) . . ?
B14 B17 Co3 123.7(8) . . ?
C19 C18 O6 124.3(9) . . ?
C19 C18 C17 120.3(10) . . ?
O6 C18 C17 115.4(9) . . ?
B17 B18 C126 107.4(10) . . ?
B17 B18 B13 58.3(7) . . ?
C126 B18 B13 106.9(9) . . ?
B17 B18 B11 103.0(8) . . ?
C126 B18 B11 59.5(8) . . ?
B13 B18 B11 57.5(7) . . ?
B17 B18 Co3 65.8(6) . . ?
C126 B18 Co3 67.2(7) . . ?
B13 B18 Co3 118.8(8) . . ?
B11 B18 Co3 118.8(9) . . ?
C18 C19 C20 122.6(9) . . ?
B20 B19 B24 60.5(9) . . ?
B20 B19 B21 59.9(8) . . ?
B24 B19 B21 108.4(10) . . ?
B20 B19 B22 106.6(11) . . ?
B24 B19 B22 105.9(11) . . ?
B21 B19 B22 59.9(10) . . ?
B20 B19 B23 106.5(10) . . ?
B24 B19 B23 58.1(10) . . ?
B21 B19 B23 107.9(12) . . ?
B22 B19 B23 59.5(11) . . ?
C15 C20 C19 116.9(9) . . ?
C15 C20 C21 124.6(9) . . ?
C19 C20 C21 118.5(9) . . ?
B19 B20 B21 61.7(9) . . ?
B19 B20 B25 111.5(9) . . ?
B21 B20 B25 110.2(10) . . ?
B19 B20 B24 60.5(9) . . ?
B21 B20 B24 109.8(11) . . ?
B25 B20 B24 61.8(8) . . ?
B19 B20 B26 110.9(10) . . ?
B21 B20 B26 61.0(8) . . ?
B25 B20 B26 60.0(8) . . ?
B24 B20 B26 109.4(10) . . ?
C1 C21 C20 111.7(9) . . ?
B27 B21 B20 104.7(10) . . ?
B27 B21 B19 106.4(11) . . ?
B20 B21 B19 58.4(9) . . ?
B27 B21 B22 59.2(9) . . ?
B20 B21 B22 105.6(12) . . ?
B19 B21 B22 60.2(10) . . ?
B27 B21 B26 58.5(7) . . ?
B20 B21 B26 60.0(8) . . ?
B19 B21 B26 107.5(11) . . ?
B22 B21 B26 106.9(10) . . ?
O2 C22 C23 108.9(10) . . ?
C129 B22 B27 58.7(10) . . ?
C129 B22 B21 105.6(11) . . ?
B27 B22 B21 58.9(8) . . ?
C129 B22 B23 58.8(10) . . ?
B27 B22 B23 106.8(12) . . ?
B21 B22 B23 108.8(13) . . ?
C129 B22 B19 105.5(14) . . ?
B27 B22 B19 105.9(11) . . ?
B21 B22 B19 59.8(9) . . ?
B23 B22 B19 60.8(11) . . ?
N1 C23 C24 122.0(15) . . ?
N1 C23 C22 119.6(13) . . ?
C24 C23 C22 118.2(14) . . ?
C129 B23 C130 58.7(10) . . ?
C129 B23 B24 104.9(12) . . ?
C130 B23 B24 59.2(10) . . ?
C129 B23 B22 57.1(11) . . ?
C130 B23 B22 105.1(14) . . ?
B24 B23 B22 107.0(13) . . ?
C129 B23 B19 103.3(14) . . ?
C130 B23 B19 105.1(11) . . ?
B24 B23 B19 59.3(10) . . ?
B22 B23 B19 59.7(11) . . ?
C23 C24 C25 123.4(17) . . ?
C130 B24 B23 59.6(9) . . ?
C130 B24 B19 108.0(15) . . ?
B23 B24 B19 62.6(11) . . ?
C130 B24 B20 105.5(12) . . ?
B23 B24 B20 108.8(15) . . ?
B19 B24 B20 58.9(8) . . ?
C130 B24 B25 59.9(8) . . ?
B23 B24 B25 109.5(13) . . ?
B19 B24 B25 108.0(12) . . ?
B20 B24 B25 59.1(8) . . ?
C26 C25 C24 115.6(17) . . ?
C130 B25 B20 103.3(9) . . ?
C130 B25 B26 105.5(11) . . ?
B20 B25 B26 60.5(8) . . ?
C130 B25 B24 57.1(7) . . ?
B20 B25 B24 59.1(7) . . ?
B26 B25 B24 107.6(10) . . ?
C130 B25 Co4 64.7(7) . . ?
B20 B25 Co4 116.0(9) . . ?
B26 B25 Co4 63.7(6) . . ?
B24 B25 Co4 115.7(9) . . ?
C25 C26 C27 119.8(16) . . ?
C25 C26 C31 123.2(16) . . ?
C27 C26 C31 116.9(15) . . ?
B27 B26 B25 107.0(10) . . ?
B27 B26 B20 104.4(10) . . ?
B25 B26 B20 59.5(8) . . ?
B27 B26 B21 59.1(7) . . ?
B25 B26 B21 108.3(10) . . ?
B20 B26 B21 59.0(8) . . ?
B27 B26 Co4 63.9(6) . . ?
B25 B26 Co4 66.3(6) . . ?
B20 B26 Co4 117.5(9) . . ?
B21 B26 Co4 117.6(8) . . ?
N1 C27 C28 118.6(16) . . ?
N1 C27 C26 119.9(14) . . ?
C28 C27 C26 121.5(16) . . ?
C129 B27 B26 108.7(12) . . ?
C129 B27 B21 108.0(12) . . ?
B26 B27 B21 62.4(7) . . ?
C129 B27 B22 58.6(10) . . ?
B26 B27 B22 112.2(12) . . ?
B21 B27 B22 62.0(8) . . ?
C129 B27 Co4 66.4(7) . . ?
B26 B27 Co4 66.3(6) . . ?
B21 B27 Co4 122.6(9) . . ?
B22 B27 Co4 120.9(12) . . ?
B33 B28 B32 60.6(10) . . ?
B33 B28 B29 62.2(10) . . ?
B32 B28 B29 110.8(11) . . ?
B33 B28 B30 108.8(10) . . ?
B32 B28 B30 107.5(15) . . ?
B29 B28 B30 60.1(12) . . ?
B33 B28 B31 107.3(13) . . ?
B32 B28 B31 58.7(12) . . ?
B29 B28 B31 108.5(12) . . ?
B30 B28 B31 59.6(13) . . ?
B28 B29 B30 60.2(11) . . ?
B28 B29 B34 107.9(13) . . ?
B30 B29 B34 107.5(14) . . ?
B28 B29 C127 109.9(15) . . ?
B30 B29 C127 60.5(10) . . ?
B34 B29 C127 60.6(8) . . ?
B28 B29 B33 57.8(10) . . ?
B30 B29 B33 105.5(15) . . ?
B34 B29 B33 60.7(8) . . ?
C127 B29 B33 108.9(12) . . ?
C128 B30 B31 63.7(14) . . ?
C128 B30 B29 108.5(12) . . ?
B31 B30 B29 108.9(14) . . ?
C128 B30 B28 111.3(17) . . ?
B31 B30 B28 60.5(13) . . ?
B29 B30 B28 59.6(11) . . ?
C128 B30 C127 59.5(10) . . ?
B31 B30 C127 111.1(15) . . ?
B29 B30 C127 60.5(10) . . ?
B28 B30 C127 109.4(13) . . ?
B36 B31 B32 61.8(10) . . ?
B36 B31 B30 102.3(11) . . ?
B32 B31 B30 108.3(17) . . ?
B36 B31 B28 104.5(12) . . ?
B32 B31 B28 59.4(12) . . ?
B30 B31 B28 59.9(14) . . ?
B36 B31 C128 59.5(9) . . ?
B32 B31 C128 110.3(11) . . ?
B30 B31 C128 55.1(11) . . ?
B28 B31 C128 104.0(15) . . ?
B31 B32 B28 61.9(14) . . ?
B31 B32 B33 108.7(15) . . ?
B28 B32 B33 59.2(10) . . ?
B31 B32 B36 57.6(10) . . ?
B28 B32 B36 103.3(12) . . ?
B33 B32 B36 102.2(10) . . ?
B31 B32 B35 102.9(10) . . ?
B28 B32 B35 102.8(11) . . ?
B33 B32 B35 58.0(8) . . ?
B36 B32 B35 55.0(7) . . ?
B35 B33 B28 106.2(12) . . ?
B35 B33 B32 61.6(8) . . ?
B28 B33 B32 60.2(11) . . ?
B35 B33 B29 103.8(11) . . ?
B28 B33 B29 59.9(10) . . ?
B32 B33 B29 108.6(13) . . ?
B35 B33 B34 58.3(7) . . ?
B28 B33 B34 108.5(11) . . ?
B32 B33 B34 110.7(11) . . ?
B29 B33 B34 59.4(8) . . ?
B35 B34 B29 103.6(10) . . ?
B35 B34 C127 104.5(11) . . ?
B29 B34 C127 59.8(9) . . ?
B35 B34 B33 57.5(8) . . ?
B29 B34 B33 59.9(8) . . ?
C127 B34 B33 107.6(10) . . ?
B35 B34 Co4 63.8(6) . . ?
B29 B34 Co4 116.7(11) . . ?
C127 B34 Co4 64.5(8) . . ?
B33 B34 Co4 116.1(9) . . ?
O4 C35 C36 107.6(8) . . ?
B36 B35 B33 109.7(11) . . ?
B36 B35 B34 111.3(11) . . ?
B33 B35 B34 64.1(8) . . ?
B36 B35 B32 62.0(8) . . ?
B33 B35 B32 60.4(9) . . ?
B34 B35 B32 114.6(11) . . ?
B36 B35 Co4 66.8(6) . . ?
B33 B35 Co4 124.3(9) . . ?
B34 B35 Co4 66.5(6) . . ?
B32 B35 Co4 124.6(9) . . ?
N2 C36 C37 122.4(10) . . ?
N2 C36 C35 118.5(8) . . ?
C37 C36 C35 119.1(9) . . ?
B35 B36 B31 111.9(13) . . ?
B35 B36 C128 110.0(11) . . ?
B31 B36 C128 64.1(10) . . ?
B35 B36 B32 63.0(8) . . ?
B31 B36 B32 60.6(10) . . ?
C128 B36 B32 112.9(12) . . ?
B35 B36 Co4 66.1(5) . . ?
B31 B36 Co4 126.2(12) . . ?
C128 B36 Co4 67.0(6) . . ?
B32 B36 Co4 124.9(9) . . ?
C38 C37 C36 119.5(10) . . ?
C37 C38 C39 120.4(9) . . ?
C44 C39 C38 124.5(9) . . ?
C44 C39 C40 118.6(9) . . ?
C38 C39 C40 116.9(9) . . ?
N2 C40 C41 121.3(9) . . ?
N2 C40 C39 120.6(8) . . ?
C41 C40 C39 118.1(9) . . ?
C42 C41 C40 119.4(10) . . ?
C41 C42 C43 122.3(12) . . ?
C44 C43 C42 120.1(12) . . ?
C43 C44 C39 121.4(10) . . ?
O3 C45 C46 107.3(8) . . ?
C45 C46 C47 110.5(9) . . ?
O6 C48 C49 108.9(8) . . ?
N3 C49 C50 123.3(10) . . ?
N3 C49 C48 120.1(9) . . ?
C50 C49 C48 116.4(9) . . ?
C51 C50 C49 119.4(11) . . ?
C50 C51 C52 119.4(11) . . ?
C53 C52 C57 118.9(11) . . ?
C53 C52 C51 118.3(10) . . ?
C57 C52 C51 122.6(11) . . ?
C52 C53 C54 120.8(10) . . ?
C52 C53 N3 121.3(9) . . ?
C54 C53 N3 118.0(9) . . ?
C55 C54 C53 119.5(11) . . ?
C54 C55 C56 119.7(11) . . ?
C57 C56 C55 120.1(11) . . ?
C56 C57 C52 120.8(12) . . ?
O5 C58 C59 112.9(8) . . ?
C58 C59 C60 113.1(9) . . ?
C66 C61 C62 121.8(10) . . ?
C66 C61 C81 121.4(9) . . ?
C62 C61 C81 116.7(9) . . ?
C63 C62 C61 119.2(9) . . ?
C62 C63 C64 121.2(10) . . ?
C62 C63 O7 123.8(9) . . ?
C64 C63 O7 115.0(9) . . ?
C63 C64 C65 120.4(9) . . ?
C63 C64 O8 115.8(9) . . ?
C65 C64 O8 123.7(10) . . ?
C64 C65 C66 119.0(9) . . ?
C61 C66 C65 118.2(10) . . ?
C61 C66 C67 126.2(9) . . ?
C65 C66 C67 115.4(9) . . ?
C66 C67 C68 115.8(9) . . ?
C73 C68 C69 117.4(10) . . ?
C73 C68 C67 125.1(10) . . ?
C69 C68 C67 117.4(10) . . ?
C70 C69 C68 123.3(11) . . ?
O9 C70 C69 126.1(11) . . ?
O9 C70 C71 116.6(11) . . ?
C69 C70 C71 117.3(11) . . ?
C72 C71 O10 125.5(11) . . ?
C72 C71 C70 120.2(10) . . ?
O10 C71 C70 114.3(10) . . ?
C71 C72 C73 121.5(11) . . ?
C68 C73 C72 120.1(10) . . ?
C68 C73 C74 121.4(10) . . ?
C72 C73 C74 118.4(10) . . ?
C75 C74 C73 112.0(8) . . ?
C80 C75 C76 117.2(10) . . ?
C80 C75 C74 124.8(10) . . ?
C76 C75 C74 118.0(9) . . ?
C77 C76 C75 122.4(9) . . ?
C78 C77 O11 115.8(8) . . ?
C78 C77 C76 119.5(9) . . ?
O11 C77 C76 124.6(8) . . ?
C77 C78 C79 120.0(9) . . ?
C77 C78 O12 114.4(9) . . ?
C79 C78 O12 125.6(9) . . ?
C78 C79 C80 121.0(9) . . ?
C75 C80 C79 119.6(10) . . ?
C75 C80 C81 123.3(10) . . ?
C79 C80 C81 117.0(9) . . ?
C80 C81 C61 109.5(8) . . ?
O7 C82 C83 108.4(8) . . ?
N4 C83 C84 123.8(10) . . ?
N4 C83 C82 116.8(9) . . ?
C84 C83 C82 119.4(9) . . ?
C85 C84 C83 116.7(10) . . ?
C84 C85 C86 122.4(10) . . ?
C85 C86 C91 124.8(10) . . ?
C85 C86 C87 117.9(10) . . ?
C91 C86 C87 117.3(10) . . ?
N4 C87 C88 120.0(9) . . ?
N4 C87 C86 119.8(9) . . ?
C88 C87 C86 120.3(9) . . ?
C89 C88 C87 119.8(10) . . ?
C88 C89 C90 120.3(11) . . ?
C91 C90 C89 121.4(11) . . ?
C90 C91 C86 121.0(10) . . ?
O8 C92 C93 106.7(8) . . ?
C94 C93 C92 112.3(10) . . ?
O9 C95 C96 104.8(15) . . ?
C97 C96 N5 132(2) . . ?
C97 C96 C95 114(2) . . ?
N5 C96 C95 114.1(19) . . ?
C96 C97 C98 111(2) . . ?
C97 C98 C99 126.8(18) . . ?
C97 C98 C104 116(2) . . ?
C99 C98 C104 117.0(17) . . ?
C100 C99 C101 127.9(19) . . ?
C100 C99 C98 114.7(14) . . ?
C101 C99 C98 117.4(17) . . ?
C99 C100 N5 125(2) . . ?
C99 C101 C102 121(2) . . ?
C103 C102 C101 125(2) . . ?
C102 C103 C104 116(2) . . ?
C103 C104 C98 122(3) . . ?
O10 C105 C106 106(2) . . ?
C107 C106 C105 102(3) . . ?
O11 C108 C109 109.1(8) . . ?
N6 C109 C110 124.1(10) . . ?
N6 C109 C108 117.9(9) . . ?
C110 C109 C108 118.0(10) . . ?
C111 C110 C109 119.3(11) . . ?
C110 C111 C112 120.1(10) . . ?
C117 C112 C113 118.4(10) . . ?
C117 C112 C111 124.2(10) . . ?
C113 C112 C111 117.4(10) . . ?
C112 C113 N6 121.7(10) . . ?
C112 C113 C114 119.4(11) . . ?
N6 C113 C114 118.9(9) . . ?
C115 C114 C113 121.6(10) . . ?
C114 C115 C116 119.0(11) . . ?
C117 C116 C115 119.4(12) . . ?
C112 C117 C116 122.1(11) . . ?
O12 C118 C119 111.9(8) . . ?
C118 C119 C120 113.0(10) . . ?
B7 C123 B2 59.3(7) . . ?
B7 C123 B3 106.2(9) . . ?
B2 C123 B3 58.4(8) . . ?
B7 C123 C124 106.9(8) . . ?
B2 C123 C124 106.2(10) . . ?
B3 C123 C124 60.2(8) . . ?
B7 C123 Co3 64.3(5) . . ?
B2 C123 Co3 115.5(7) . . ?
B3 C123 Co3 115.7(8) . . ?
C124 C123 Co3 63.3(5) . . ?
B9 C124 B3 102.0(9) . . ?
B9 C124 C123 104.5(9) . . ?
B3 C124 C123 59.5(7) . . ?
B9 C124 B4 57.6(8) . . ?
B3 C124 B4 59.4(7) . . ?
C123 C124 B4 108.2(9) . . ?
B9 C124 Co3 64.2(6) . . ?
B3 C124 Co3 117.1(7) . . ?
C123 C124 Co3 65.6(5) . . ?
B4 C124 Co3 117.4(8) . . ?
B16 C125 B12 105.5(10) . . ?
B16 C125 B15 59.5(8) . . ?
B12 C125 B15 59.6(8) . . ?
B16 C125 C126 106.7(9) . . ?
B12 C125 C126 60.9(8) . . ?
B15 C125 C126 109.3(11) . . ?
B16 C125 Co3 64.0(6) . . ?
B12 C125 Co3 118.8(9) . . ?
B15 C125 Co3 118.3(9) . . ?
C126 C125 Co3 65.6(5) . . ?
B18 C126 B11 61.2(8) . . ?
B18 C126 B12 106.4(9) . . ?
B11 C126 B12 59.3(8) . . ?
B18 C126 C125 104.0(9) . . ?
B11 C126 C125 104.7(9) . . ?
B12 C126 C125 57.3(8) . . ?
B18 C126 Co3 62.0(6) . . ?
B11 C126 Co3 115.8(8) . . ?
B12 C126 Co3 113.9(9) . . ?
C125 C126 Co3 63.5(6) . . ?
C128 C127 B29 104.6(12) . . ?
C128 C127 B30 56.1(12) . . ?
B29 C127 B30 59.0(11) . . ?
C128 C127 B34 107.2(12) . . ?
B29 C127 B34 59.5(9) . . ?
B30 C127 B34 105.5(11) . . ?
C128 C127 Co4 66.2(9) . . ?
B29 C127 Co4 115.8(10) . . ?
B30 C127 Co4 114.5(13) . . ?
B34 C127 Co4 63.8(7) . . ?
B30 C128 C127 64.4(12) . . ?
B30 C128 B36 104.6(12) . . ?
C127 C128 B36 106.9(11) . . ?
B30 C128 B31 61.1(13) . . ?
C127 C128 B31 112.9(15) . . ?
B36 C128 B31 56.4(10) . . ?
B30 C128 Co4 120.7(13) . . ?
C127 C128 Co4 65.3(7) . . ?
B36 C128 Co4 63.4(7) . . ?
B31 C128 Co4 115.9(11) . . ?
B22 C129 C130 112.5(12) . . ?
B22 C129 B27 62.7(10) . . ?
C130 C129 B27 110.1(10) . . ?
B22 C129 B23 64.2(12) . . ?
C130 C129 B23 60.8(11) . . ?
B27 C129 B23 114.4(11) . . ?
B22 C129 Co4 123.6(10) . . ?
C130 C129 Co4 67.4(7) . . ?
B27 C129 Co4 65.2(7) . . ?
B23 C129 Co4 124.1(11) . . ?
C129 C130 B24 107.9(13) . . ?
C129 C130 B23 60.5(12) . . ?
B24 C130 B23 61.2(10) . . ?
C129 C130 B25 108.6(12) . . ?
B24 C130 B25 63.1(8) . . ?
B23 C130 B25 113.5(10) . . ?
C129 C130 Co4 64.9(8) . . ?
B24 C130 Co4 122.1(9) . . ?
B23 C130 Co4 121.4(14) . . ?
B25 C130 Co4 66.1(6) . . ?
O1 C32B C33B 107.8(18) . . ?
C34B C33B C32B 94(3) . . ?
C30 C29 C28 116(2) . . ?
C30 C31 C26 118.4(19) . . ?
C27 C28 C29 120(2) . . ?
C31 C30 C29 127(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.432
_refine_diff_density_min         -2.729
_refine_diff_density_rms         0.137
_database_code_depnum_ccdc_archive 'CCDC 988767'
#######################################################################
#
#                 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_c:
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
[dodeca(trifluoroacetate)tetra{(+-)-2,7,12-tripropoxy-3,8,13-
tris(2-quinolylmethyl)-10,15-dihydro-5H-tribenzo[a,d,g]
cyclononene}hexaplatinum(II) ether
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C268 H234 F36 N12 O49 Pd6'
_chemical_formula_weight         5729.07

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'
F F 0.0171 0.0103 '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   C2/c

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

_cell_length_a                   21.057(5)
_cell_length_b                   44.917(9)
_cell_length_c                   40.687(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.365(6)
_cell_angle_gamma                90.00
_cell_volume                     38165(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11672
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            81180
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.91
_diffrn_reflns_theta_max         20.00
_reflns_number_total             17764
_reflns_number_gt                10804
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 

Crystals were very weakly diffracting and no high angle data was 
observed. Propyl groups, CF3CO2- anions and solvent ether were refined 
isotropically. Two CF3 groups and three CH3 groups of propyl chains were
 modelled as disordered and the ether was refined at half occupancy. Two
 C positions of one CF3CO2- anion were refined with a group displacement
 parameter, and numerous C-C and C-F bond lengths within CF3CO2- anions,
 propyl groups and the ether were restrained to be chemically 
reasonable. The structure contained significant void space and residual 
electron density that could not be meaningfully modelled; hence the 
SQUEEZE routine was employed
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17764
_refine_ls_number_parameters     1368
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.2572
_refine_ls_wR_factor_gt          0.2444
_refine_ls_goodness_of_fit_ref   1.546
_refine_ls_restrained_S_all      1.552
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.016

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 0.68142(4) 0.199904(15) 0.588693(18) 0.0631(3) Uani 1 1 d . . .
Pd2 Pd 0.43431(5) -0.004980(16) 0.35209(2) 0.0708(3) Uani 1 1 d . . .
Pd3 Pd 0.19742(5) 0.27449(2) 0.314054(19) 0.0947(4) Uani 1 1 d . . .
F1 F 0.4754(5) 0.24104(19) 0.6117(2) 0.157(3) Uiso 1 1 d . . .
F2 F 0.4535(8) 0.2484(3) 0.5658(4) 0.258(6) Uiso 1 1 d . . .
F3 F 0.5308(7) 0.2699(3) 0.5974(3) 0.224(5) Uiso 1 1 d . . .
F4 F 0.0311(5) 0.21336(18) 0.3351(2) 0.141(3) Uiso 1 1 d . . .
F5 F 0.0933(6) 0.1770(3) 0.3336(3) 0.211(4) Uiso 1 1 d . . .
F6 F 0.0876(7) 0.1968(3) 0.3788(3) 0.230(5) Uiso 1 1 d . . .
O1 O 0.7660(4) 0.25673(14) 0.64009(15) 0.078(2) Uani 1 1 d . . .
O2 O 0.7265(4) 0.31122(15) 0.63837(17) 0.084(2) Uiso 1 1 d . B .
O3 O 0.9297(4) 0.43351(13) 0.66753(16) 0.083(2) Uani 1 1 d . . .
O4 O 1.0409(4) 0.41169(13) 0.70253(15) 0.081(2) Uani 1 1 d . . .
O5 O 1.1472(6) 0.2725(3) 0.7117(3) 0.174(5) Uani 1 1 d D . .
O6 O 1.0703(5) 0.2258(2) 0.6910(3) 0.169(4) Uani 1 1 d . F .
O7 O 0.6127(4) 0.14043(12) 0.50109(15) 0.070(2) Uani 1 1 d . . .
O8 O 0.5857(3) 0.09300(14) 0.46605(15) 0.0705(19) Uiso 1 1 d . . .
O9 O 0.3261(4) 0.08220(12) 0.33616(16) 0.074(2) Uani 1 1 d . . .
O10 O 0.2696(4) 0.13041(15) 0.31729(18) 0.098(3) Uani 1 1 d . . .
O11 O 0.3576(4) 0.26621(14) 0.39889(15) 0.077(2) Uani 1 1 d . . .
O12 O 0.4438(4) 0.26797(14) 0.44888(16) 0.080(2) Uani 1 1 d . . .
O13 O 0.6052(4) 0.22218(13) 0.59966(16) 0.0660(18) Uiso 1 1 d . . .
O14 O 0.5320(4) 0.20513(16) 0.55794(19) 0.098(2) Uiso 1 1 d . . .
O15 O 0.7654(3) 0.18233(14) 0.57738(15) 0.0700(19) Uiso 1 1 d . . .
O16 O 0.7493(4) 0.13661(18) 0.5935(2) 0.107(3) Uiso 1 1 d . . .
O17 O 0.1295(4) 0.24549(16) 0.32191(18) 0.087(2) Uiso 1 1 d . . .
O18 O 0.1956(5) 0.21710(19) 0.3511(2) 0.118(3) Uiso 1 1 d . . .
O19 O 0.2616(5) 0.3073(2) 0.3054(2) 0.115(3) Uiso 1 1 d . . .
O20 O 0.1840(7) 0.3392(3) 0.2920(3) 0.168(4) Uiso 1 1 d . . .
O21 O 0.4480(3) -0.01235(14) 0.40024(16) 0.075(2) Uiso 1 1 d . . .
O22 O 0.4345(4) 0.03606(17) 0.41424(18) 0.094(2) Uiso 1 1 d . . .
O23 O 0.4170(3) 0.00031(13) 0.30326(15) 0.0640(18) Uiso 1 1 d . . .
O24 O 0.4184(4) -0.04977(19) 0.2953(2) 0.116(3) Uiso 1 1 d . . .
O25 O 0.7442(7) 0.4025(3) 0.5876(3) 0.078(4) Uiso 0.50 1 d PD . .
N1 N 0.7035(4) 0.19039(15) 0.63864(18) 0.058(2) Uani 1 1 d . . .
N2 N 0.9691(4) 0.51016(14) 0.65071(19) 0.068(3) Uani 1 1 d . . .
N3 N 1.3012(5) 0.2438(2) 0.7323(2) 0.105(3) Uani 1 1 d . . .
N4 N 0.6619(4) 0.21200(14) 0.53983(16) 0.050(2) Uani 1 1 d . . .
N5 N 0.3383(4) 0.00244(14) 0.35515(18) 0.061(2) Uani 1 1 d . . .
N6 N 0.1985(5) 0.29131(17) 0.36146(18) 0.069(3) Uani 1 1 d . . .
C1 C 0.9668(6) 0.2836(2) 0.5958(3) 0.085(4) Uani 1 1 d . . .
H1A H 0.9615 0.2635 0.5858 0.102 Uiso 1 1 calc R . .
H1B H 0.9800 0.2973 0.5788 0.102 Uiso 1 1 calc R . .
C2 C 0.9024(6) 0.29405(19) 0.6056(2) 0.068(3) Uani 1 1 d . . .
C3 C 0.8626(6) 0.2726(2) 0.6167(2) 0.071(3) Uani 1 1 d . . .
H3 H 0.8748 0.2523 0.6154 0.085 Uiso 1 1 calc R . .
C4 C 0.8078(5) 0.27873(19) 0.6293(2) 0.062(3) Uani 1 1 d . . .
C5 C 0.7866(6) 0.3078(2) 0.6270(2) 0.067(3) Uani 1 1 d . . .
C6 C 0.8194(5) 0.3301(2) 0.6146(2) 0.067(3) Uani 1 1 d . . .
H6 H 0.8031 0.3499 0.6134 0.081 Uiso 1 1 calc R . .
C7 C 0.8776(5) 0.3236(2) 0.6037(2) 0.059(3) Uani 1 1 d . . .
C8 C 0.9135(5) 0.34921(19) 0.5908(2) 0.067(3) Uani 1 1 d . . .
H8A H 0.8825 0.3630 0.5784 0.081 Uiso 1 1 calc R . .
H8B H 0.9421 0.3415 0.5752 0.081 Uiso 1 1 calc R . .
C9 C 0.9547(6) 0.3669(2) 0.6194(2) 0.074(4) Uani 1 1 d . . .
C10 C 0.9269(6) 0.3926(2) 0.6309(2) 0.074(3) Uani 1 1 d . . .
H10 H 0.8872 0.3997 0.6200 0.088 Uiso 1 1 calc R . .
C11 C 0.9576(5) 0.40753(19) 0.6582(2) 0.063(3) Uani 1 1 d . . .
C12 C 1.0147(6) 0.3974(2) 0.6741(2) 0.074(4) Uani 1 1 d . . .
C13 C 1.0439(6) 0.3734(2) 0.6617(2) 0.077(3) Uani 1 1 d . . .
H13 H 1.0838 0.3667 0.6728 0.093 Uiso 1 1 calc R . .
C14 C 1.0165(5) 0.3584(2) 0.6330(3) 0.064(3) Uani 1 1 d . . .
C15 C 1.0560(6) 0.3351(2) 0.6182(3) 0.086(4) Uani 1 1 d . . .
H15A H 1.1005 0.3425 0.6188 0.103 Uiso 1 1 calc R . .
H15B H 1.0384 0.3320 0.5947 0.103 Uiso 1 1 calc R . .
C16 C 1.0571(6) 0.3055(2) 0.6364(3) 0.082(4) Uani 1 1 d . . .
C17 C 1.1019(7) 0.3010(2) 0.6628(3) 0.100(4) Uani 1 1 d . . .
H17 H 1.1320 0.3165 0.6686 0.121 Uiso 1 1 calc R . .
C19 C 1.0628(7) 0.2523(2) 0.6713(4) 0.128(6) Uani 1 1 d . . .
C20 C 1.0205(6) 0.2541(3) 0.6433(3) 0.105(4) Uani 1 1 d . . .
H20 H 0.9937 0.2378 0.6358 0.125 Uiso 1 1 calc R . .
C21 C 1.0181(6) 0.2826(3) 0.6249(3) 0.089(4) Uani 1 1 d . . .
C9I C 0.6737(5) 0.24056(18) 0.5309(2) 0.060(3) Uani 1 1 d . . .
C22 C 0.7916(6) 0.22709(18) 0.6411(2) 0.071(3) Uani 1 1 d . . .
H22A H 0.8350 0.2269 0.6536 0.085 Uiso 1 1 calc R . .
H22B H 0.7946 0.2200 0.6183 0.085 Uiso 1 1 calc R . .
C23 C 0.7496(6) 0.2076(2) 0.6569(3) 0.084(4) Uani 1 1 d . . .
C24 C 0.7614(7) 0.2042(2) 0.6919(3) 0.102(5) Uani 1 1 d . . .
H24 H 0.7932 0.2158 0.7048 0.123 Uiso 1 1 calc R . .
C25 C 0.7252(6) 0.1835(2) 0.7067(3) 0.097(4) Uani 1 1 d . . .
H25 H 0.7306 0.1818 0.7301 0.116 Uiso 1 1 calc R . .
C26 C 0.6816(6) 0.1654(2) 0.6880(3) 0.080(4) Uani 1 1 d . . .
C27 C 0.6485(6) 0.1426(2) 0.7028(3) 0.084(4) Uani 1 1 d . . .
H27 H 0.6525 0.1411 0.7262 0.101 Uiso 1 1 calc R . .
C28 C 0.6109(6) 0.1228(2) 0.6837(3) 0.094(4) Uani 1 1 d . . .
H28 H 0.5929 0.1062 0.6936 0.113 Uiso 1 1 calc R . .
C29 C 0.5989(6) 0.1275(2) 0.6480(2) 0.076(3) Uani 1 1 d . . .
H29 H 0.5696 0.1150 0.6347 0.092 Uiso 1 1 calc R . .
C30 C 0.6290(5) 0.14942(19) 0.6339(2) 0.064(3) Uani 1 1 d . . .
H30 H 0.6220 0.1521 0.6105 0.077 Uiso 1 1 calc R . .
C31 C 0.6712(5) 0.16868(19) 0.6539(2) 0.059(3) Uani 1 1 d . . .
C32 C 0.7013(7) 0.3426(3) 0.6383(4) 0.124(5) Uiso 1 1 d . . .
H32A H 0.6917 0.3501 0.6154 0.149 Uiso 1 1 calc R A 1
H32B H 0.7332 0.3559 0.6508 0.149 Uiso 1 1 calc R A 1
C33 C 0.6392(9) 0.3410(4) 0.6553(4) 0.152(15) Uiso 0.50 1 d PD B 1
H33A H 0.6468 0.3281 0.6751 0.183 Uiso 0.50 1 calc PR B 1
H33B H 0.6044 0.3320 0.6398 0.183 Uiso 0.50 1 calc PR B 1
C34 C 0.9723(6) 0.45914(19) 0.6670(3) 0.096(4) Uani 1 1 d . . .
H34A H 1.0008 0.4562 0.6498 0.115 Uiso 1 1 calc R . .
H34B H 0.9993 0.4609 0.6887 0.115 Uiso 1 1 calc R . .
C35 C 0.9344(5) 0.48749(19) 0.6599(2) 0.061(3) Uani 1 1 d . . .
C36 C 0.8703(6) 0.4896(2) 0.6621(3) 0.082(4) Uani 1 1 d . . .
H36 H 0.8476 0.4726 0.6681 0.098 Uiso 1 1 calc R . .
C37 C 0.8394(6) 0.5153(2) 0.6561(3) 0.098(4) Uani 1 1 d . . .
H37 H 0.7950 0.5171 0.6579 0.118 Uiso 1 1 calc R . .
C38 C 0.8749(7) 0.5395(2) 0.6470(3) 0.097(4) Uani 1 1 d . . .
C39 C 0.8403(7) 0.5661(3) 0.6378(4) 0.126(5) Uani 1 1 d . . .
H39 H 0.7952 0.5669 0.6378 0.152 Uiso 1 1 calc R . .
C40 C 0.8732(8) 0.5903(3) 0.6289(4) 0.154(7) Uani 1 1 d . . .
H40 H 0.8523 0.6089 0.6249 0.185 Uiso 1 1 calc R . .
C41 C 0.9397(8) 0.5873(3) 0.6257(5) 0.162(7) Uani 1 1 d . . .
H41 H 0.9630 0.6033 0.6178 0.195 Uiso 1 1 calc R . .
C42 C 0.9697(6) 0.5601(2) 0.6344(3) 0.107(5) Uani 1 1 d . . .
H42 H 1.0145 0.5585 0.6338 0.128 Uiso 1 1 calc R . .
C43 C 0.9388(6) 0.5367(2) 0.6433(3) 0.077(4) Uani 1 1 d . . .
C44 C 1.0931(6) 0.3973(2) 0.7237(3) 0.083(3) Uiso 1 1 d . . .
H44A H 1.1318 0.3965 0.7122 0.099 Uiso 1 1 calc R . .
H44B H 1.0809 0.3767 0.7287 0.099 Uiso 1 1 calc R . .
C45 C 1.1068(6) 0.4146(3) 0.7548(3) 0.101(4) Uiso 1 1 d . . .
H45A H 1.1174 0.4353 0.7492 0.121 Uiso 1 1 calc R . .
H45B H 1.0676 0.4152 0.7658 0.121 Uiso 1 1 calc R . .
C46 C 1.1586(8) 0.4028(3) 0.7778(4) 0.145(6) Uiso 1 1 d . . .
H46A H 1.1639 0.4150 0.7980 0.217 Uiso 1 1 calc R . .
H46B H 1.1983 0.4031 0.7676 0.217 Uiso 1 1 calc R . .
H46C H 1.1488 0.3822 0.7835 0.217 Uiso 1 1 calc R . .
C47 C 1.2030(8) 0.2615(5) 0.7072(3) 0.183(8) Uani 1 1 d D . .
H47A H 1.2194 0.2730 0.6893 0.220 Uiso 1 1 calc R . .
H47B H 1.1963 0.2408 0.6991 0.220 Uiso 1 1 calc R . .
C48 C 1.2528(9) 0.2611(4) 0.7359(3) 0.142(6) Uani 1 1 d . . .
C49 C 1.2475(9) 0.2792(4) 0.7657(3) 0.165(8) Uani 1 1 d . . .
H49 H 1.2149 0.2937 0.7668 0.198 Uiso 1 1 calc R . .
C50 C 1.2919(9) 0.2737(3) 0.7905(3) 0.132(6) Uani 1 1 d . . .
H50 H 1.2894 0.2834 0.8111 0.158 Uiso 1 1 calc R . .
C51 C 1.3412(7) 0.2548(3) 0.7884(3) 0.100(5) Uani 1 1 d . . .
C52 C 1.3894(9) 0.2485(3) 0.8141(3) 0.133(6) Uani 1 1 d . . .
H52 H 1.3892 0.2588 0.8345 0.160 Uiso 1 1 calc R . .
C53 C 1.4379(8) 0.2281(4) 0.8116(3) 0.139(7) Uani 1 1 d . . .
H53 H 1.4686 0.2237 0.8302 0.167 Uiso 1 1 calc R . .
C54 C 1.4410(7) 0.2136(3) 0.7805(3) 0.105(4) Uani 1 1 d . . .
H54 H 1.4753 0.2004 0.7779 0.126 Uiso 1 1 calc R . .
C55 C 1.3953(6) 0.2188(3) 0.7552(3) 0.097(4) Uani 1 1 d . . .
H55 H 1.3966 0.2085 0.7349 0.116 Uiso 1 1 calc R . .
C56 C 1.3479(6) 0.2381(3) 0.7578(2) 0.081(4) Uani 1 1 d . . .
C61 C 0.4343(6) 0.1489(2) 0.4843(2) 0.076(3) Uani 1 1 d . . .
C62 C 0.4993(5) 0.1546(2) 0.4959(2) 0.065(3) Uani 1 1 d . . .
H62 H 0.5096 0.1723 0.5083 0.078 Uiso 1 1 calc R . .
C63 C 0.5484(6) 0.1359(2) 0.4901(2) 0.063(3) Uani 1 1 d . . .
C64 C 0.5349(5) 0.10966(19) 0.4710(2) 0.058(3) Uani 1 1 d . . .
C65 C 0.4709(5) 0.10368(19) 0.4594(2) 0.065(3) Uani 1 1 d . . .
H65 H 0.4610 0.0864 0.4462 0.078 Uiso 1 1 calc R . .
C66 C 0.4207(5) 0.12226(19) 0.4664(2) 0.059(3) Uani 1 1 d . . .
C67 C 0.3523(5) 0.1117(2) 0.4548(2) 0.075(3) Uani 1 1 d . . .
H67A H 0.3234 0.1210 0.4693 0.089 Uiso 1 1 calc R . .
H67B H 0.3506 0.0899 0.4583 0.089 Uiso 1 1 calc R . .
C68 C 0.3257(5) 0.1183(2) 0.4187(2) 0.069(3) Uani 1 1 d . . .
C69 C 0.3369(5) 0.09765(18) 0.3947(2) 0.067(3) Uani 1 1 d . . .
H69 H 0.3599 0.0800 0.4016 0.080 Uiso 1 1 calc R . .
C70 C 0.3167(5) 0.10130(19) 0.3615(2) 0.064(3) Uani 1 1 d . . .
C71 C 0.2854(5) 0.1283(2) 0.3518(2) 0.068(3) Uani 1 1 d . . .
C72 C 0.2737(5) 0.1485(2) 0.3749(3) 0.074(3) Uani 1 1 d . . .
H72 H 0.2509 0.1661 0.3677 0.089 Uiso 1 1 calc R . .
C73 C 0.2928(5) 0.1448(2) 0.4076(3) 0.074(3) Uani 1 1 d . . .
C74 C 0.2764(6) 0.1687(2) 0.4319(3) 0.081(3) Uani 1 1 d . . .
H74A H 0.2718 0.1591 0.4533 0.097 Uiso 1 1 calc R . .
H74B H 0.2343 0.1775 0.4233 0.097 Uiso 1 1 calc R . .
C75 C 0.3261(6) 0.1944(2) 0.4382(3) 0.079(4) Uani 1 1 d . . .
C76 C 0.3197(5) 0.2174(2) 0.4174(2) 0.072(3) Uani 1 1 d . . .
H76 H 0.2863 0.2169 0.3994 0.086 Uiso 1 1 calc R . .
C77 C 0.3589(6) 0.2417(2) 0.4208(2) 0.071(3) Uani 1 1 d . . .
C78 C 0.4081(5) 0.2422(2) 0.4473(2) 0.060(3) Uani 1 1 d . . .
C79 C 0.4146(5) 0.2203(2) 0.4689(2) 0.062(3) Uani 1 1 d . . .
H79 H 0.4473 0.2214 0.4872 0.075 Uiso 1 1 calc R . .
C80 C 0.3743(6) 0.1958(2) 0.4653(2) 0.066(3) Uani 1 1 d . . .
C81 C 0.3843(6) 0.1715(2) 0.4914(2) 0.079(4) Uani 1 1 d . . .
H81A H 0.3432 0.1611 0.4925 0.094 Uiso 1 1 calc R . .
H81B H 0.3977 0.1807 0.5133 0.094 Uiso 1 1 calc R . .
C82 C 0.6297(5) 0.16043(18) 0.5279(2) 0.061(3) Uani 1 1 d . . .
H82A H 0.6681 0.1527 0.5418 0.074 Uiso 1 1 calc R . .
H82B H 0.5943 0.1611 0.5418 0.074 Uiso 1 1 calc R . .
C83 C 0.6431(5) 0.1912(2) 0.5174(2) 0.063(3) Uani 1 1 d . . .
C84 C 0.6367(5) 0.19981(18) 0.4830(2) 0.064(3) Uani 1 1 d . . .
H84 H 0.6242 0.1853 0.4664 0.077 Uiso 1 1 calc R . .
C85 C 0.6475(6) 0.2265(2) 0.4741(2) 0.074(3) Uani 1 1 d . . .
H85 H 0.6430 0.2311 0.4511 0.089 Uiso 1 1 calc R . .
C86 C 0.6657(5) 0.24888(19) 0.4970(2) 0.061(3) Uani 1 1 d . . .
C87 C 0.6797(5) 0.2798(2) 0.4895(2) 0.073(3) Uani 1 1 d . . .
H87 H 0.6764 0.2858 0.4670 0.088 Uiso 1 1 calc R . .
C88 C 0.6971(6) 0.3001(2) 0.5134(2) 0.087(4) Uani 1 1 d . . .
H88 H 0.7063 0.3201 0.5078 0.104 Uiso 1 1 calc R . .
C89 C 0.7015(6) 0.2911(2) 0.5470(2) 0.078(3) Uani 1 1 d . . .
H89 H 0.7128 0.3054 0.5639 0.093 Uiso 1 1 calc R . .
C90 C 0.6900(5) 0.26256(17) 0.5561(2) 0.062(3) Uani 1 1 d . . .
H90 H 0.6928 0.2573 0.5788 0.074 Uiso 1 1 calc R . .
C91 C 0.5710(5) 0.0639(2) 0.4491(2) 0.065(3) Uiso 1 1 d . . .
H91A H 0.5477 0.0671 0.4266 0.078 Uiso 1 1 calc R . .
H91B H 0.5440 0.0515 0.4619 0.078 Uiso 1 1 calc R . .
C92 C 0.6349(6) 0.0485(2) 0.4469(3) 0.093(4) Uiso 1 1 d . . .
H92A H 0.6606 0.0606 0.4331 0.112 Uiso 1 1 calc R . .
H92B H 0.6591 0.0467 0.4693 0.112 Uiso 1 1 calc R . .
C93 C 0.6233(8) 0.0186(3) 0.4321(4) 0.146(6) Uiso 1 1 d . . .
H93A H 0.6643 0.0086 0.4310 0.219 Uiso 1 1 calc R . .
H93B H 0.6004 0.0206 0.4096 0.219 Uiso 1 1 calc R . .
H93C H 0.5974 0.0068 0.4457 0.219 Uiso 1 1 calc R . .
C94 C 0.3611(6) 0.05484(18) 0.3440(2) 0.074(3) Uani 1 1 d . . .
H94A H 0.3939 0.0582 0.3634 0.088 Uiso 1 1 calc R . .
H94B H 0.3833 0.0490 0.3250 0.088 Uiso 1 1 calc R . .
C95 C 0.3169(6) 0.03011(19) 0.3517(2) 0.068(3) Uani 1 1 d . . .
C96 C 0.2504(6) 0.0369(3) 0.3562(3) 0.091(4) Uani 1 1 d . . .
H96 H 0.2338 0.0566 0.3540 0.109 Uiso 1 1 calc R . .
C97 C 0.2138(6) 0.0136(2) 0.3637(3) 0.095(4) Uani 1 1 d . . .
H97 H 0.1703 0.0173 0.3663 0.114 Uiso 1 1 calc R . .
C98 C 0.2360(6) -0.0148(2) 0.3678(3) 0.074(3) Uani 1 1 d . . .
C99 C 0.1960(7) -0.0386(2) 0.3752(3) 0.104(4) Uani 1 1 d . . .
H99 H 0.1528 -0.0350 0.3783 0.124 Uiso 1 1 calc R . .
C100 C 0.2209(6) -0.0674(2) 0.3778(3) 0.089(4) Uani 1 1 d . . .
H100 H 0.1954 -0.0836 0.3835 0.107 Uiso 1 1 calc R . .
C101 C 0.2836(7) -0.0719(2) 0.3720(3) 0.089(4) Uani 1 1 d . . .
H101 H 0.3002 -0.0916 0.3738 0.106 Uiso 1 1 calc R . .
C102 C 0.3227(5) -0.04961(19) 0.3640(2) 0.071(3) Uani 1 1 d . . .
H102 H 0.3647 -0.0540 0.3592 0.085 Uiso 1 1 calc R . .
C103 C 0.2999(6) -0.01974(18) 0.3629(2) 0.064(3) Uani 1 1 d . . .
C104 C 0.2252(8) 0.1509(3) 0.3043(4) 0.148(6) Uiso 1 1 d . . .
H10C H 0.2414 0.1710 0.3106 0.178 Uiso 1 1 calc R . .
H10D H 0.1854 0.1478 0.3145 0.178 Uiso 1 1 calc R . .
C105 C 0.2098(9) 0.1498(4) 0.2689(4) 0.171(7) Uiso 1 1 d D . .
H10E H 0.2486 0.1454 0.2584 0.205 Uiso 1 1 calc R . .
H10F H 0.1919 0.1691 0.2604 0.205 Uiso 1 1 calc R . .
C106 C 0.1609(15) 0.1253(6) 0.2614(8) 0.381(18) Uiso 1 1 d D . .
H10G H 0.1491 0.1237 0.2374 0.571 Uiso 1 1 calc R . .
H10H H 0.1227 0.1300 0.2719 0.571 Uiso 1 1 calc R . .
H10I H 0.1791 0.1064 0.2701 0.571 Uiso 1 1 calc R . .
C107 C 0.3050(5) 0.2684(3) 0.3725(2) 0.078(3) Uani 1 1 d . . .
H10J H 0.2906 0.2482 0.3654 0.093 Uiso 1 1 calc R . .
H10K H 0.3198 0.2786 0.3533 0.093 Uiso 1 1 calc R . .
C108 C 0.2479(5) 0.2859(2) 0.3835(2) 0.067(3) Uani 1 1 d . . .
C109 C 0.2509(6) 0.2952(2) 0.4159(2) 0.072(3) Uani 1 1 d . . .
H109 H 0.2877 0.2913 0.4313 0.086 Uiso 1 1 calc R . .
C110 C 0.1992(6) 0.3102(2) 0.4254(3) 0.084(4) Uani 1 1 d . . .
H110 H 0.1998 0.3168 0.4476 0.101 Uiso 1 1 calc R . .
C111 C 0.1447(5) 0.31594(18) 0.4016(2) 0.064(3) Uani 1 1 d . . .
C112 C 0.0931(6) 0.3303(2) 0.4112(3) 0.084(4) Uani 1 1 d . . .
H112 H 0.0918 0.3359 0.4336 0.101 Uiso 1 1 calc R . .
C113 C 0.0443(7) 0.3362(2) 0.3876(3) 0.095(4) Uani 1 1 d . . .
H113 H 0.0090 0.3471 0.3936 0.114 Uiso 1 1 calc R . .
C114 C 0.0423(7) 0.3274(2) 0.3561(3) 0.095(4) Uani 1 1 d . . .
H114 H 0.0057 0.3308 0.3403 0.114 Uiso 1 1 calc R . .
C115 C 0.0938(6) 0.3139(2) 0.3477(3) 0.092(4) Uani 1 1 d . . .
H115 H 0.0943 0.3087 0.3251 0.111 Uiso 1 1 calc R . .
C116 C 0.1472(6) 0.30663(19) 0.3702(2) 0.064(3) Uani 1 1 d . . .
C117 C 0.4834(6) 0.2732(2) 0.4810(3) 0.088(4) Uiso 1 1 d . C .
H11A H 0.5185 0.2584 0.4847 0.106 Uiso 1 1 calc R . .
H11B H 0.4570 0.2718 0.4995 0.106 Uiso 1 1 calc R . .
C118 C 0.5094(8) 0.3039(3) 0.4787(4) 0.140(5) Uiso 1 1 d D . .
C120 C 0.5553(6) 0.2219(2) 0.5826(3) 0.068(3) Uiso 1 1 d . . .
C121 C 0.5048(10) 0.2460(4) 0.5850(5) 0.153(6) Uiso 1 1 d . . .
C122 C 0.7798(6) 0.1568(3) 0.5812(3) 0.085(3) Uiso 1 1 d . . .
C124 C 0.1415(6) 0.2238(3) 0.3390(3) 0.078(3) Uiso 1 1 d . . .
C125 C 0.0912(9) 0.2045(4) 0.3459(4) 0.135(5) Uiso 1 1 d . . .
C126 C 0.2423(9) 0.3335(4) 0.2975(4) 0.137(5) Uiso 1 1 d D . .
C128 C 0.4398(6) 0.0094(3) 0.4204(3) 0.089(4) Uiso 1 1 d . . .
C129 C 0.4110(6) -0.0222(3) 0.2844(3) 0.097(4) Uiso 1 1 d . . .
C132 C 0.708(4) 0.4308(15) 0.5972(10) 0.646(5) Uiso 0.50 1 d PD . .
H1E H 0.7211 0.4492 0.5866 0.775 Uiso 0.50 1 calc PR . .
H14D H 0.6610 0.4286 0.5944 0.775 Uiso 0.50 1 calc PR . .
C133 C 0.7392(13) 0.4269(5) 0.6326(6) 0.111(9) Uiso 0.50 1 d PD . .
H13F H 0.7268 0.4435 0.6461 0.167 Uiso 0.50 1 calc PR . .
H13G H 0.7859 0.4266 0.6332 0.167 Uiso 0.50 1 calc PR . .
H13H H 0.7250 0.4081 0.6414 0.167 Uiso 0.50 1 calc PR . .
C19A C 0.5228(19) 0.3155(8) 0.5162(8) 0.195(16) Uiso 0.50 1 d PD C 2
H19A H 0.5410 0.3356 0.5165 0.293 Uiso 0.50 1 calc PR C 2
H19B H 0.5530 0.3021 0.5292 0.293 Uiso 0.50 1 calc PR C 2
H19C H 0.4825 0.3160 0.5258 0.293 Uiso 0.50 1 calc PR C 2
C19B C 0.4630(14) 0.3296(6) 0.4730(7) 0.131(10) Uiso 0.50 1 d PD C 1
H19D H 0.4869 0.3481 0.4711 0.197 Uiso 0.50 1 calc PR C 1
H19E H 0.4381 0.3311 0.4917 0.197 Uiso 0.50 1 calc PR C 1
H19F H 0.4339 0.3263 0.4525 0.197 Uiso 0.50 1 calc PR C 1
C34B C 0.5955(15) 0.3293(6) 0.6319(7) 0.130(10) Uiso 0.50 1 d P B 2
H34C H 0.5558 0.3254 0.6413 0.195 Uiso 0.50 1 calc PR B 2
H34D H 0.6119 0.3107 0.6238 0.195 Uiso 0.50 1 calc PR B 2
H34E H 0.5868 0.3434 0.6135 0.195 Uiso 0.50 1 calc PR B 2
C57 C 1.0374(12) 0.2020(5) 0.6785(6) 0.231(10) Uiso 1 1 d D . .
H57A H 0.9919 0.2083 0.6751 0.277 Uiso 1 1 calc R D 1
H57B H 1.0412 0.1870 0.6964 0.277 Uiso 1 1 calc R D 1
F18 F 0.8769(4) 0.12684(17) 0.5920(2) 0.132(3) Uiso 1 1 d D . .
F17 F 0.8882(6) 0.1710(3) 0.5784(3) 0.204(4) Uiso 1 1 d D . .
C60 C 0.8418(10) 0.1472(4) 0.5748(5) 0.152(6) Uiso 1 1 d D . .
F16 F 0.8529(6) 0.1484(2) 0.5456(3) 0.191(4) Uiso 1 1 d D . .
F12 F 0.4379(4) 0.02081(19) 0.4784(2) 0.147(3) Uiso 1 1 d D . .
F10 F 0.4543(5) -0.0236(2) 0.4640(3) 0.176(4) Uiso 1 1 d D . .
F11 F 0.3668(6) -0.0093(2) 0.4557(3) 0.196(4) Uiso 1 1 d D . .
F14 F 0.4345(8) 0.0035(3) 0.2409(4) 0.264(6) Uiso 1 1 d D . .
F15A F 0.4352(7) -0.0330(3) 0.2305(3) 0.104(4) Uiso 0.50 1 d PD . .
C123 C 0.4305(10) 0.0008(4) 0.4547(5) 0.155(6) Uiso 1 1 d D . .
F13 F 0.3474(10) -0.0351(4) 0.2340(5) 0.325(8) Uiso 1 1 d D . .
F15B F 0.3471(8) 0.0023(3) 0.2410(3) 0.112(4) Uiso 0.50 1 d PD E 2
C127 C 0.2795(9) 0.3644(3) 0.3010(4) 0.137(5) Uiso 1 1 d D . .
F8 F 0.3041(8) 0.3624(3) 0.2713(4) 0.274(6) Uiso 1 1 d D . .
C119 C 0.3907(9) -0.0177(4) 0.2461(4) 0.140(6) Uiso 1 1 d D E .
F7 F 0.3399(11) 0.3553(4) 0.3155(5) 0.365(9) Uiso 1 1 d D . .
F9 F 0.2431(15) 0.3925(7) 0.3041(7) 0.550(17) Uiso 1 1 d D . .
C58 C 1.049(2) 0.1846(9) 0.6459(9) 0.49(7) Uiso 0.50 1 d PD F 1
H58A H 1.0960 0.1843 0.6459 0.582 Uiso 0.50 1 calc PR F 1
H58B H 1.0316 0.1976 0.6273 0.582 Uiso 0.50 1 calc PR F 1
C59B C 1.023(2) 0.1487(8) 0.6342(10) 0.216(17) Uiso 0.50 1 d PD F 1
H59A H 1.0426 0.1426 0.6146 0.324 Uiso 0.50 1 calc PR F 1
H59B H 0.9765 0.1486 0.6290 0.324 Uiso 0.50 1 calc PR F 1
H59C H 1.0362 0.1348 0.6524 0.324 Uiso 0.50 1 calc PR F 1
C59C C 1.042(2) 0.1771(9) 0.6060(9) 0.217(18) Uiso 0.50 1 d PD F 2
H59D H 1.0718 0.1609 0.6021 0.325 Uiso 0.50 1 calc PR F 2
H59E H 1.0534 0.1949 0.5939 0.325 Uiso 0.50 1 calc PR F 2
H59F H 0.9984 0.1711 0.5981 0.325 Uiso 0.50 1 calc PR F 2
C34A C 0.617(4) 0.3737(12) 0.6663(18) 0.43(4) Uiso 0.50 1 d PD B 1
H34F H 0.5815 0.3717 0.6797 0.640 Uiso 0.50 1 calc PR B 1
H34G H 0.6025 0.3855 0.6465 0.640 Uiso 0.50 1 calc PR B 1
H34H H 0.6529 0.3838 0.6794 0.640 Uiso 0.50 1 calc PR B 1
C130 C 0.7494(9) 0.3792(4) 0.5367(4) 0.060(5) Uiso 0.50 1 d PD . .
H13A H 0.7289 0.3752 0.5141 0.090 Uiso 0.50 1 calc PR . .
H13B H 0.7549 0.3605 0.5491 0.090 Uiso 0.50 1 calc PR . .
H13C H 0.7914 0.3884 0.5358 0.090 Uiso 0.50 1 calc PR . .
C131 C 0.7080(12) 0.4000(6) 0.5537(5) 0.140(11) Uiso 0.50 1 d PD . .
H13I H 0.7038 0.4196 0.5425 0.168 Uiso 0.50 1 calc PR . .
H13J H 0.6648 0.3915 0.5544 0.168 Uiso 0.50 1 calc PR . .
C18 C 1.1070(8) 0.2744(3) 0.6828(4) 0.120(5) Uiso 1 1 d . . .
C58B C 1.049(2) 0.1846(9) 0.6459(9) 0.49(4) Uiso 0.50 1 d P F 2
H58C H 1.0366 0.1646 0.6532 0.582 Uiso 0.50 1 calc PR F 2
H58D H 1.0963 0.1843 0.6501 0.582 Uiso 0.50 1 calc PR F 2
C33A C 0.6392(9) 0.3410(4) 0.6553(4) 0.152(9) Uiso 0.50 1 d P B 2
H33C H 0.6454 0.3281 0.6752 0.183 Uiso 0.50 1 calc PR B 2
H33D H 0.6261 0.3611 0.6619 0.183 Uiso 0.50 1 calc PR B 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 O13 1.989(7) . ?
Pd1 O15 2.042(7) . ?
Pd1 N4 2.051(6) . ?
Pd1 N1 2.070(7) . ?
Pd2 O21 1.971(7) . ?
Pd2 O23 1.987(6) . ?
Pd2 N2 2.065(9) 7_656 ?
Pd2 N5 2.069(9) . ?
Pd3 O17 1.990(8) . ?
Pd3 N3 2.061(9) 7_656 ?
Pd3 O19 2.060(9) . ?
Pd3 N6 2.069(7) . ?
F1 C121 1.333(18) . ?
F2 C121 1.25(2) . ?
F3 C121 1.278(18) . ?
F4 C125 1.344(17) . ?
F5 C125 1.339(16) . ?
F6 C125 1.395(17) . ?
O1 C22 1.435(11) . ?
O1 C4 1.429(11) . ?
O2 C5 1.412(12) . ?
O2 C32 1.505(14) . ?
O3 C11 1.382(11) . ?
O3 C34 1.460(11) . ?
O4 C12 1.374(11) . ?
O4 C44 1.458(12) . ?
O5 C47 1.309(13) . ?
O5 C18 1.361(15) . ?
O6 C57 1.34(2) . ?
O6 C19 1.434(15) . ?
O7 C63 1.385(11) . ?
O7 C82 1.423(10) . ?
O8 C64 1.342(11) . ?
O8 C91 1.494(10) . ?
O9 C70 1.375(10) . ?
O9 C94 1.448(10) . ?
O10 C104 1.368(15) . ?
O10 C71 1.404(11) . ?
O11 C77 1.416(10) . ?
O11 C107 1.444(11) . ?
O12 C78 1.378(10) . ?
O12 C117 1.477(12) . ?
O13 C120 1.184(11) . ?
O14 C120 1.298(11) . ?
O15 C122 1.192(11) . ?
O16 C122 1.250(12) . ?
O17 C124 1.206(11) . ?
O18 C124 1.219(13) . ?
O19 C126 1.272(16) . ?
O20 C126 1.248(18) . ?
O21 C128 1.301(12) . ?
O22 C128 1.226(11) . ?
O23 C129 1.268(12) . ?
O24 C129 1.317(12) . ?
O25 C131 1.492(17) . ?
O25 C132 1.55(2) . ?
N1 C31 1.381(10) . ?
N1 C23 1.382(12) . ?
N2 C35 1.334(11) . ?
N2 C43 1.368(12) . ?
N2 Pd2 2.065(9) 7_656 ?
N3 C48 1.304(16) . ?
N3 C56 1.358(13) . ?
N3 Pd3 2.061(9) 7_656 ?
N4 C83 1.332(10) . ?
N4 C9I 1.365(10) . ?
N5 C95 1.324(11) . ?
N5 C103 1.345(11) . ?
N6 C108 1.306(12) . ?
N6 C116 1.365(12) . ?
C1 C21 1.499(15) . ?
C1 C2 1.535(14) . ?
C2 C3 1.390(13) . ?
C2 C7 1.424(13) . ?
C3 C4 1.349(13) . ?
C4 C5 1.381(12) . ?
C5 C6 1.350(12) . ?
C6 C7 1.387(13) . ?
C7 C8 1.507(12) . ?
C8 C9 1.573(13) . ?
C9 C10 1.401(13) . ?
C9 C14 1.401(14) . ?
C10 C11 1.385(13) . ?
C11 C12 1.369(14) . ?
C12 C13 1.369(13) . ?
C13 C14 1.407(13) . ?
C14 C15 1.509(14) . ?
C15 C16 1.523(14) . ?
C16 C17 1.350(15) . ?
C16 C21 1.358(14) . ?
C17 C18 1.442(16) . ?
C19 C20 1.355(18) . ?
C19 C18 1.401(17) . ?
C20 C21 1.482(15) . ?
C9I C86 1.419(12) . ?
C9I C90 1.434(11) . ?
C22 C23 1.450(13) . ?
C23 C24 1.423(14) . ?
C24 C25 1.386(15) . ?
C25 C26 1.381(15) . ?
C26 C31 1.386(13) . ?
C26 C27 1.416(13) . ?
C27 C28 1.364(15) . ?
C28 C29 1.458(14) . ?
C29 C30 1.340(12) . ?
C30 C31 1.420(12) . ?
C32 C33 1.559(19) . ?
C33 C34A 1.62(4) . ?
C34 C35 1.510(14) . ?
C35 C36 1.368(14) . ?
C36 C37 1.334(14) . ?
C37 C38 1.393(15) . ?
C38 C43 1.380(15) . ?
C38 C39 1.423(15) . ?
C39 C40 1.365(18) . ?
C40 C41 1.429(19) . ?
C41 C42 1.397(16) . ?
C42 C43 1.312(13) . ?
C44 C45 1.480(13) . ?
C45 C46 1.444(16) . ?
C47 C48 1.47(2) . ?
C48 C49 1.478(18) . ?
C49 C50 1.31(2) . ?
C50 C51 1.352(17) . ?
C51 C52 1.389(18) . ?
C51 C56 1.477(15) . ?
C52 C53 1.39(2) . ?
C53 C54 1.430(17) . ?
C54 C55 1.336(15) . ?
C55 C56 1.336(15) . ?
C61 C66 1.409(12) . ?
C61 C62 1.412(14) . ?
C61 C81 1.516(14) . ?
C62 C63 1.379(13) . ?
C63 C64 1.419(12) . ?
C64 C65 1.395(13) . ?
C65 C66 1.405(13) . ?
C66 C67 1.534(14) . ?
C67 C68 1.533(13) . ?
C68 C69 1.387(12) . ?
C68 C73 1.424(13) . ?
C69 C70 1.373(12) . ?
C70 C71 1.411(12) . ?
C71 C72 1.351(12) . ?
C72 C73 1.353(13) . ?
C73 C74 1.528(13) . ?
C74 C75 1.556(14) . ?
C75 C76 1.333(12) . ?
C75 C80 1.401(14) . ?
C76 C77 1.365(13) . ?
C77 C78 1.396(13) . ?
C78 C79 1.311(11) . ?
C79 C80 1.388(13) . ?
C80 C81 1.515(12) . ?
C82 C83 1.484(12) . ?
C83 C84 1.442(12) . ?
C84 C85 1.280(11) . ?
C85 C86 1.392(12) . ?
C86 C87 1.457(12) . ?
C87 C88 1.351(12) . ?
C88 C89 1.417(13) . ?
C89 C90 1.363(12) . ?
C91 C92 1.524(14) . ?
C92 C93 1.481(16) . ?
C94 C95 1.508(13) . ?
C95 C96 1.467(15) . ?
C96 C97 1.357(14) . ?
C97 C98 1.361(13) . ?
C98 C103 1.404(14) . ?
C98 C99 1.416(14) . ?
C99 C100 1.394(14) . ?
C100 C101 1.385(15) . ?
C101 C102 1.363(13) . ?
C102 C103 1.424(12) . ?
C104 C105 1.435(19) . ?
C105 C106 1.510(18) . ?
C107 C108 1.549(14) . ?
C108 C109 1.376(12) . ?
C109 C110 1.379(14) . ?
C110 C111 1.424(14) . ?
C111 C116 1.352(12) . ?
C111 C112 1.363(14) . ?
C112 C113 1.341(15) . ?
C113 C114 1.336(14) . ?
C114 C115 1.325(15) . ?
C115 C116 1.394(14) . ?
C117 C118 1.491(17) . ?
C118 C19B 1.51(3) . ?
C118 C19A 1.60(3) . ?
C120 C121 1.53(2) . ?
C122 C60 1.430(19) . ?
C124 C125 1.423(18) . ?
C126 C127 1.590(15) . ?
C128 C123 1.483(19) . ?
C129 C119 1.576(18) . ?
C132 C133 1.51(2) . ?
C57 C58 1.586(19) . ?
F18 C60 1.320(17) . ?
F17 C60 1.443(18) . ?
F17 F16 1.763(15) . ?
C60 F16 1.241(16) . ?
F12 C123 1.314(16) . ?
F10 C123 1.243(16) . ?
F11 C123 1.422(18) . ?
F14 C119 1.358(18) . ?
F14 F15A 1.691(18) . ?
F15A C119 1.379(18) . ?
F13 C119 1.25(2) . ?
F13 F15B 1.70(2) . ?
F15B C119 1.282(18) . ?
C127 F8 1.380(18) . ?
C127 F7 1.39(2) . ?
C127 F9 1.49(3) . ?
C58 C59B 1.74(4) . ?
C130 C131 1.506(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
O13 Pd1 O15 172.5(3) . . ?
O13 Pd1 N4 91.0(3) . . ?
O15 Pd1 N4 87.5(3) . . ?
O13 Pd1 N1 88.3(3) . . ?
O15 Pd1 N1 92.8(3) . . ?
N4 Pd1 N1 176.3(3) . . ?
O21 Pd2 O23 176.5(3) . . ?
O21 Pd2 N2 91.0(3) . 7_656 ?
O23 Pd2 N2 90.8(3) . 7_656 ?
O21 Pd2 N5 89.2(3) . . ?
O23 Pd2 N5 89.2(3) . . ?
N2 Pd2 N5 177.2(3) 7_656 . ?
O17 Pd3 N3 88.9(4) . 7_656 ?
O17 Pd3 O19 175.0(3) . . ?
N3 Pd3 O19 92.5(4) 7_656 . ?
O17 Pd3 N6 90.6(3) . . ?
N3 Pd3 N6 177.5(4) 7_656 . ?
O19 Pd3 N6 88.2(3) . . ?
C22 O1 C4 114.0(8) . . ?
C5 O2 C32 115.5(9) . . ?
C11 O3 C34 112.3(8) . . ?
C12 O4 C44 118.8(8) . . ?
C47 O5 C18 111.8(15) . . ?
C57 O6 C19 115.8(16) . . ?
C63 O7 C82 118.7(8) . . ?
C64 O8 C91 115.9(7) . . ?
C70 O9 C94 118.8(7) . . ?
C104 O10 C71 119.6(10) . . ?
C77 O11 C107 118.3(9) . . ?
C78 O12 C117 114.6(7) . . ?
C120 O13 Pd1 122.9(7) . . ?
C122 O15 Pd1 123.8(8) . . ?
C124 O17 Pd3 121.4(8) . . ?
C126 O19 Pd3 120.6(11) . . ?
C128 O21 Pd2 119.1(7) . . ?
C129 O23 Pd2 120.1(7) . . ?
C131 O25 C132 95.0(18) . . ?
C31 N1 C23 120.5(8) . . ?
C31 N1 Pd1 121.6(7) . . ?
C23 N1 Pd1 117.8(6) . . ?
C35 N2 C43 118.1(9) . . ?
C35 N2 Pd2 120.5(7) . 7_656 ?
C43 N2 Pd2 121.4(7) . 7_656 ?
C48 N3 C56 121.8(10) . . ?
C48 N3 Pd3 116.3(9) . 7_656 ?
C56 N3 Pd3 122.0(9) . 7_656 ?
C83 N4 C9I 121.7(7) . . ?
C83 N4 Pd1 119.0(6) . . ?
C9I N4 Pd1 119.1(6) . . ?
C95 N5 C103 120.9(10) . . ?
C95 N5 Pd2 117.8(7) . . ?
C103 N5 Pd2 121.1(6) . . ?
C108 N6 C116 120.1(8) . . ?
C108 N6 Pd3 118.9(7) . . ?
C116 N6 Pd3 120.9(7) . . ?
C21 C1 C2 111.9(10) . . ?
C3 C2 C7 115.5(10) . . ?
C3 C2 C1 117.6(9) . . ?
C7 C2 C1 126.8(9) . . ?
C4 C3 C2 124.3(9) . . ?
C3 C4 C5 116.8(9) . . ?
C3 C4 O1 124.5(8) . . ?
C5 C4 O1 118.0(9) . . ?
C6 C5 C4 123.5(11) . . ?
C6 C5 O2 124.5(9) . . ?
C4 C5 O2 112.0(9) . . ?
C5 C6 C7 118.5(10) . . ?
C6 C7 C2 120.8(9) . . ?
C6 C7 C8 116.9(9) . . ?
C2 C7 C8 122.3(9) . . ?
C7 C8 C9 112.5(7) . . ?
C10 C9 C14 119.9(10) . . ?
C10 C9 C8 116.6(11) . . ?
C14 C9 C8 123.5(9) . . ?
C11 C10 C9 119.7(11) . . ?
C12 C11 C10 120.6(9) . . ?
C12 C11 O3 121.9(9) . . ?
C10 C11 O3 117.4(10) . . ?
C13 C12 C11 119.7(10) . . ?
C13 C12 O4 121.8(11) . . ?
C11 C12 O4 118.5(9) . . ?
C12 C13 C14 121.9(11) . . ?
C9 C14 C13 117.4(10) . . ?
C9 C14 C15 124.2(10) . . ?
C13 C14 C15 118.4(11) . . ?
C14 C15 C16 112.7(9) . . ?
C17 C16 C21 119.6(11) . . ?
C17 C16 C15 118.7(10) . . ?
C21 C16 C15 121.5(11) . . ?
C16 C17 C18 124.4(12) . . ?
C20 C19 C18 125.1(13) . . ?
C20 C19 O6 122.2(12) . . ?
C18 C19 O6 112.5(14) . . ?
C19 C20 C21 116.9(13) . . ?
C16 C21 C20 119.9(12) . . ?
C16 C21 C1 126.4(11) . . ?
C20 C21 C1 113.5(11) . . ?
N4 C9I C86 120.2(8) . . ?
N4 C9I C90 119.5(8) . . ?
C86 C9I C90 120.1(7) . . ?
O1 C22 C23 108.9(9) . . ?
N1 C23 C24 119.9(10) . . ?
N1 C23 C22 121.6(9) . . ?
C24 C23 C22 118.1(11) . . ?
C25 C24 C23 118.0(11) . . ?
C24 C25 C26 121.5(11) . . ?
C31 C26 C25 119.8(10) . . ?
C31 C26 C27 118.7(11) . . ?
C25 C26 C27 121.5(11) . . ?
C28 C27 C26 120.7(10) . . ?
C27 C28 C29 119.1(9) . . ?
C30 C29 C28 120.1(10) . . ?
C29 C30 C31 119.9(9) . . ?
C26 C31 N1 120.1(9) . . ?
C26 C31 C30 121.0(9) . . ?
N1 C31 C30 118.8(8) . . ?
O2 C32 C33 105.8(11) . . ?
C32 C33 C34A 112(3) . . ?
O3 C34 C35 111.0(10) . . ?
N2 C35 C36 123.1(9) . . ?
N2 C35 C34 113.7(10) . . ?
C36 C35 C34 123.2(10) . . ?
C37 C36 C35 120.7(11) . . ?
C36 C37 C38 117.3(13) . . ?
C43 C38 C37 121.5(11) . . ?
C43 C38 C39 121.4(11) . . ?
C37 C38 C39 116.7(13) . . ?
C40 C39 C38 118.6(14) . . ?
C39 C40 C41 119.1(14) . . ?
C42 C41 C40 118.4(14) . . ?
C43 C42 C41 123.1(13) . . ?
C42 C43 N2 121.8(11) . . ?
C42 C43 C38 118.9(11) . . ?
N2 C43 C38 119.3(9) . . ?
O4 C44 C45 108.8(9) . . ?
C46 C45 C44 114.3(11) . . ?
O5 C47 C48 117.1(13) . . ?
N3 C48 C47 114.1(12) . . ?
N3 C48 C49 124.2(14) . . ?
C47 C48 C49 121.7(15) . . ?
C50 C49 C48 114.0(15) . . ?
C49 C50 C51 123.2(14) . . ?
C50 C51 C52 124.9(14) . . ?
C50 C51 C56 122.1(12) . . ?
C52 C51 C56 113.1(14) . . ?
C51 C52 C53 123.6(14) . . ?
C52 C53 C54 118.8(13) . . ?
C55 C54 C53 119.5(14) . . ?
C56 C55 C54 121.7(12) . . ?
C55 C56 N3 122.6(10) . . ?
C55 C56 C51 123.3(11) . . ?
N3 C56 C51 114.2(12) . . ?
C66 C61 C62 116.8(10) . . ?
C66 C61 C81 124.5(11) . . ?
C62 C61 C81 118.7(9) . . ?
C63 C62 C61 123.1(9) . . ?
C62 C63 O7 125.3(8) . . ?
C62 C63 C64 119.9(10) . . ?
O7 C63 C64 114.8(9) . . ?
O8 C64 C65 126.5(9) . . ?
O8 C64 C63 115.9(9) . . ?
C65 C64 C63 117.6(10) . . ?
C64 C65 C66 122.3(9) . . ?
C65 C66 C61 120.1(11) . . ?
C65 C66 C67 117.1(8) . . ?
C61 C66 C67 122.8(10) . . ?
C66 C67 C68 116.7(8) . . ?
C69 C68 C73 117.1(9) . . ?
C69 C68 C67 118.2(9) . . ?
C73 C68 C67 124.5(9) . . ?
C70 C69 C68 123.6(9) . . ?
C69 C70 O9 127.4(9) . . ?
C69 C70 C71 116.9(9) . . ?
O9 C70 C71 115.7(8) . . ?
C72 C71 O10 127.4(9) . . ?
C72 C71 C70 120.2(9) . . ?
O10 C71 C70 112.4(9) . . ?
C73 C72 C71 123.0(9) . . ?
C72 C73 C68 119.0(9) . . ?
C72 C73 C74 119.2(10) . . ?
C68 C73 C74 121.7(9) . . ?
C73 C74 C75 115.0(9) . . ?
C76 C75 C80 118.0(10) . . ?
C76 C75 C74 117.3(11) . . ?
C80 C75 C74 124.6(9) . . ?
C75 C76 C77 123.0(11) . . ?
C76 C77 C78 118.1(9) . . ?
C76 C77 O11 126.5(10) . . ?
C78 C77 O11 115.3(10) . . ?
C79 C78 O12 126.1(9) . . ?
C79 C78 C77 120.5(10) . . ?
O12 C78 C77 113.3(8) . . ?
C78 C79 C80 121.1(10) . . ?
C79 C80 C75 119.2(9) . . ?
C79 C80 C81 118.1(9) . . ?
C75 C80 C81 122.7(10) . . ?
C80 C81 C61 112.7(8) . . ?
O7 C82 C83 113.8(7) . . ?
N4 C83 C84 117.4(8) . . ?
N4 C83 C82 120.4(8) . . ?
C84 C83 C82 122.2(8) . . ?
C85 C84 C83 121.9(9) . . ?
C84 C85 C86 122.0(9) . . ?
C85 C86 C9I 116.7(8) . . ?
C85 C86 C87 126.5(8) . . ?
C9I C86 C87 116.8(8) . . ?
C88 C87 C86 122.6(9) . . ?
C87 C88 C89 118.5(9) . . ?
C90 C89 C88 122.6(9) . . ?
C89 C90 C9I 119.3(8) . . ?
O8 C91 C92 106.9(8) . . ?
C93 C92 C91 109.4(11) . . ?
O9 C94 C95 111.1(9) . . ?
N5 C95 C96 119.9(10) . . ?
N5 C95 C94 120.2(10) . . ?
C96 C95 C94 119.9(9) . . ?
C97 C96 C95 116.5(11) . . ?
C96 C97 C98 123.7(12) . . ?
C97 C98 C103 116.8(10) . . ?
C97 C98 C99 122.0(12) . . ?
C103 C98 C99 121.2(9) . . ?
C100 C99 C98 119.3(12) . . ?
C99 C100 C101 118.6(11) . . ?
C102 C101 C100 123.5(10) . . ?
C101 C102 C103 119.2(11) . . ?
N5 C103 C98 122.2(9) . . ?
N5 C103 C102 119.7(10) . . ?
C98 C103 C102 118.0(9) . . ?
O10 C104 C105 114.8(14) . . ?
C104 C105 C106 106.8(19) . . ?
O11 C107 C108 111.7(8) . . ?
N6 C108 C109 122.3(10) . . ?
N6 C108 C107 118.4(8) . . ?
C109 C108 C107 119.2(10) . . ?
C108 C109 C110 118.5(10) . . ?
C109 C110 C111 119.6(10) . . ?
C116 C111 C112 123.1(11) . . ?
C116 C111 C110 117.4(10) . . ?
C112 C111 C110 119.5(10) . . ?
C113 C112 C111 117.0(11) . . ?
C114 C113 C112 123.8(13) . . ?
C115 C114 C113 117.1(13) . . ?
C114 C115 C116 123.9(11) . . ?
C111 C116 N6 122.1(10) . . ?
C111 C116 C115 115.0(10) . . ?
N6 C116 C115 123.0(9) . . ?
O12 C117 C118 105.0(10) . . ?
C117 C118 C19B 118.7(17) . . ?
C117 C118 C19A 105.2(17) . . ?
C19B C118 C19A 85.7(19) . . ?
O13 C120 O14 132.8(11) . . ?
O13 C120 C121 121.7(12) . . ?
O14 C120 C121 105.3(12) . . ?
F2 C121 F3 117.6(19) . . ?
F2 C121 F1 93.9(17) . . ?
F3 C121 F1 92.3(15) . . ?
F2 C121 C120 124.7(18) . . ?
F3 C121 C120 110.8(17) . . ?
F1 C121 C120 109.5(14) . . ?
O15 C122 O16 128.0(13) . . ?
O15 C122 C60 119.2(13) . . ?
O16 C122 C60 112.4(13) . . ?
O17 C124 O18 123.2(12) . . ?
O17 C124 C125 119.9(14) . . ?
O18 C124 C125 116.9(13) . . ?
F4 C125 F5 103.0(14) . . ?
F4 C125 F6 102.9(14) . . ?
F5 C125 F6 98.1(13) . . ?
F4 C125 C124 116.7(14) . . ?
F5 C125 C124 115.2(15) . . ?
F6 C125 C124 118.2(15) . . ?
O20 C126 O19 120.8(15) . . ?
O20 C126 C127 107.3(15) . . ?
O19 C126 C127 130.3(16) . . ?
O22 C128 O21 128.3(11) . . ?
O22 C128 C123 115.3(12) . . ?
O21 C128 C123 116.2(12) . . ?
O23 C129 O24 123.2(11) . . ?
O23 C129 C119 119.2(12) . . ?
O24 C129 C119 117.6(12) . . ?
C133 C132 O25 88.9(19) . . ?
O6 C57 C58 126(3) . . ?
C60 F17 F16 44.2(8) . . ?
F16 C60 F18 112.0(17) . . ?
F16 C60 C122 116.8(17) . . ?
F18 C60 C122 125.1(16) . . ?
F16 C60 F17 81.7(13) . . ?
F18 C60 F17 97.7(14) . . ?
C122 C60 F17 112.4(15) . . ?
C60 F16 F17 54.1(10) . . ?
C119 F14 F15A 52.4(9) . . ?
C119 F15A F14 51.3(9) . . ?
F10 C123 F12 111.9(16) . . ?
F10 C123 F11 93.2(14) . . ?
F12 C123 F11 102.7(15) . . ?
F10 C123 C128 114.8(16) . . ?
F12 C123 C128 119.8(15) . . ?
F11 C123 C128 110.4(15) . . ?
C119 F13 F15B 48.5(11) . . ?
C119 F15B F13 47.1(10) . . ?
F8 C127 F7 85.8(15) . . ?
F8 C127 F9 112.5(18) . . ?
F7 C127 F9 132(2) . . ?
F8 C127 C126 95.9(13) . . ?
F7 C127 C126 101.3(15) . . ?
F9 C127 C126 120(2) . . ?
F13 C119 F15B 84.4(16) . . ?
F13 C119 F14 148(2) . . ?
F15B C119 F14 88.5(14) . . ?
F13 C119 F15A 90.7(16) . . ?
F15B C119 F15A 142.2(17) . . ?
F14 C119 F15A 76.3(13) . . ?
F13 C119 C129 113.3(17) . . ?
F15B C119 C129 110.4(15) . . ?
F14 C119 C129 98.2(14) . . ?
F15A C119 C129 106.0(14) . . ?
C57 C58 C59B 128(3) . . ?
O25 C131 C130 102.4(16) . . ?
O5 C18 C19 123.8(14) . . ?
O5 C18 C17 122.3(13) . . ?
C19 C18 C17 113.6(13) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        20.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.103
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 -0.003 -0.004 -0.010 17100 7113 ' '
2 0.500 0.030 0.250 14 3 ' '
3 1.000 0.530 0.250 14 3 ' '
4 1.000 0.470 0.750 14 3 ' '
5 0.500 0.970 0.750 14 3 ' '
_platon_squeeze_details          
;
Complex was isolated from a mixture of solvents (acetonitrile, 
nitromethane, water and diethylether). Due to the mixture of 
solvents used the composition of solvent removed by the SQUEEZE 
routine cannot be established but equates to up to 1780 e per 
formula unit. Quoted formula and dependent parameters do not include this ambiguous solvent content.
;
# start Validation Reply Form
_vrf_THETM01_c_                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: ...Crystal were weakly diffracting and there were no
high angle reflections
;
_vrf_PLAT201_c_                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 57
RESPONSE: ...these are groups prone to dynamic disorder such as
anions, ether and isopropyl groups
;
_vrf_PLAT221_c_                  
;
PROBLEM: Large Solvent/Anion C Ueq(max)/Ueq(min) ... 10.0 Ratio
RESPONSE: ...From a dietheylether which are particularly prone
to dynamic disorder
;
_vrf_PLAT223_c_                  
;
PROBLEM: Large Solvent/Anion H Ueq(max)/Ueq(min) ... 8.6 Ratio
RESPONSE: ...From a dietheylether which are particularly prone
to dynamic disorder
;
_vrf_PLAT242_c_                  
;
PROBLEM: Check Low Ueq as Compared to Neighbors for C57
RESPONSE: ...C57 is in a propyl chain and is the ordered atom
that connects to a very disordered fragment, hence smaller U
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 955888'
