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

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#
#                 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_1
# SG0817

_audit_creation_method           SHELXL-97
_audit_creation_date             08-11-24

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C32 H30 N4'
_chemical_formula_sum            'C32 H30 N4'
_chemical_formula_weight         470.62
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 64 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 60 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 8 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1         '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.2436(3)
_cell_length_b                   10.6985(2)
_cell_length_c                   12.3052(3)
_cell_angle_alpha                76.3104(14)
_cell_angle_beta                 81.3365(12)
_cell_angle_gamma                76.8533(15)
_cell_volume                     1269.20(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    5670
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    0.0733
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
Solvent used: acetone
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 0.409(1)
Frames collected: 397
Seconds exposure per frame: 14
Degrees rotation per frame: 2.0
Crystal-Detector distance (mm): 30.0
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            37154
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.54
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.993
_reflns_number_total             5810
_reflns_number_gt                4067
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+0.2547P] 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     SHELXL
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5809
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.046

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
N1 N 0.83736(13) 0.57353(12) 0.73744(11) 0.0306(3) Uani 1 1 d . . .
N2 N 0.86632(13) 0.47985(12) 0.67638(11) 0.0313(3) Uani 1 1 d . . .
N18 N 0.78060(14) 0.20611(12) 0.62582(11) 0.0345(3) Uani 1 1 d . . .
N32 N 0.72716(14) 0.83238(13) 0.78690(11) 0.0341(3) Uani 1 1 d . . .
C3 C 0.76950(15) 0.42088(14) 0.66072(12) 0.0264(3) Uani 1 1 d . . .
C4 C 0.63640(15) 0.45393(14) 0.70704(12) 0.0257(3) Uani 1 1 d . . .
C5 C 0.51041(14) 0.41075(14) 0.70252(12) 0.0258(3) Uani 1 1 d . . .
C6 C 0.47478(15) 0.31704(14) 0.65948(12) 0.0284(3) Uani 1 1 d . . .
H6 H 0.5414 0.2623 0.6196 0.034 Uiso 1 1 calc R . .
C7 C 0.33781(15) 0.30197(14) 0.67473(12) 0.0268(3) Uani 1 1 d . . .
C8 C 0.24059(15) 0.38339(14) 0.73043(12) 0.0278(3) Uani 1 1 d . . .
H8 H 0.1494 0.3739 0.7384 0.033 Uiso 1 1 calc R . .
C9 C 0.27356(15) 0.48109(13) 0.77612(12) 0.0257(3) Uani 1 1 d . . .
C10 C 0.18473(15) 0.56755(14) 0.83839(12) 0.0271(3) Uani 1 1 d . . .
H10 H 0.0916 0.5643 0.8507 0.033 Uiso 1 1 calc R . .
C11 C 0.22967(15) 0.65637(14) 0.88164(12) 0.0265(3) Uani 1 1 d . . .
C12 C 0.36910(15) 0.66381(14) 0.86177(12) 0.0272(3) Uani 1 1 d . . .
H12 H 0.4001 0.7265 0.8893 0.033 Uiso 1 1 calc R . .
C13 C 0.45858(15) 0.58042(14) 0.80282(12) 0.0253(3) Uani 1 1 d . . .
C14 C 0.60537(15) 0.55540(14) 0.76817(12) 0.0254(3) Uani 1 1 d . . .
C15 C 0.71040(15) 0.61218(14) 0.78127(12) 0.0257(3) Uani 1 1 d . . .
C16 C 0.40880(14) 0.49053(14) 0.76098(12) 0.0249(3) Uani 1 1 d . . .
C17 C 0.81605(15) 0.32304(14) 0.58789(12) 0.0273(3) Uani 1 1 d . . .
C19 C 0.81974(17) 0.11921(16) 0.55897(15) 0.0384(4) Uani 1 1 d . . .
H19 H 0.7957 0.0356 0.5843 0.046 Uiso 1 1 calc R . .
C20 C 0.89308(17) 0.14433(16) 0.45531(14) 0.0380(4) Uani 1 1 d . . .
H20 H 0.9170 0.0801 0.4103 0.046 Uiso 1 1 calc R . .
C21 C 0.93106(16) 0.26399(16) 0.41816(13) 0.0345(4) Uani 1 1 d . . .
H21 H 0.9830 0.2832 0.3478 0.041 Uiso 1 1 calc R . .
C22 C 0.89201(15) 0.35564(15) 0.48540(13) 0.0298(4) Uani 1 1 d . . .
H22 H 0.9165 0.4391 0.4621 0.036 Uiso 1 1 calc R . .
C23 C 0.30647(16) 0.19196(15) 0.62909(13) 0.0317(4) Uani 1 1 d . . .
C24 C 0.3376(2) 0.2195(2) 0.50079(15) 0.0547(5) Uani 1 1 d . . .
H241 H 0.3194 0.1482 0.4716 0.082 Uiso 1 1 calc R . .
H242 H 0.4326 0.2254 0.4809 0.082 Uiso 1 1 calc R . .
H243 H 0.2806 0.3026 0.4678 0.082 Uiso 1 1 calc R . .
C25 C 0.39384(19) 0.06021(16) 0.68035(17) 0.0450(5) Uani 1 1 d . . .
H251 H 0.3767 0.0440 0.7625 0.068 Uiso 1 1 calc R . .
H252 H 0.4892 0.0632 0.6580 0.068 Uiso 1 1 calc R . .
H253 H 0.3713 -0.0106 0.6532 0.068 Uiso 1 1 calc R . .
C26 C 0.15844(18) 0.18132(17) 0.65843(17) 0.0436(5) Uani 1 1 d . . .
H261 H 0.1374 0.1630 0.7403 0.065 Uiso 1 1 calc R . .
H262 H 0.1418 0.1099 0.6284 0.065 Uiso 1 1 calc R . .
H263 H 0.1011 0.2642 0.6254 0.065 Uiso 1 1 calc R . .
C27 C 0.13305(15) 0.74990(14) 0.94855(13) 0.0290(4) Uani 1 1 d . . .
C28 C 0.00474(19) 0.7000(2) 0.99768(19) 0.0561(6) Uani 1 1 d . . .
H281 H -0.0508 0.7585 1.0448 0.084 Uiso 1 1 calc R . .
H282 H 0.0278 0.6112 1.0434 0.084 Uiso 1 1 calc R . .
H283 H -0.0456 0.6982 0.9365 0.084 Uiso 1 1 calc R . .
C29 C 0.1978(2) 0.7625(2) 1.04876(17) 0.0568(6) Uani 1 1 d . . .
H291 H 0.2772 0.8022 1.0214 0.085 Uiso 1 1 calc R . .
H292 H 0.2251 0.6753 1.0960 0.085 Uiso 1 1 calc R . .
H293 H 0.1327 0.8182 1.0930 0.085 Uiso 1 1 calc R . .
C30 C 0.0984(3) 0.88336(19) 0.87094(18) 0.0742(8) Uani 1 1 d . . .
H301 H 0.0500 0.8759 0.8105 0.111 Uiso 1 1 calc R . .
H302 H 0.1815 0.9147 0.8384 0.111 Uiso 1 1 calc R . .
H303 H 0.0412 0.9457 0.9138 0.111 Uiso 1 1 calc R . .
C31 C 0.69105(15) 0.71953(14) 0.84417(12) 0.0260(3) Uani 1 1 d . . .
C33 C 0.70934(17) 0.92917(16) 0.84398(14) 0.0376(4) Uani 1 1 d . . .
H33 H 0.7334 1.0101 0.8054 0.045 Uiso 1 1 calc R . .
C34 C 0.65798(17) 0.91687(16) 0.95552(14) 0.0368(4) Uani 1 1 d . . .
H34 H 0.6469 0.9879 0.9923 0.044 Uiso 1 1 calc R . .
C35 C 0.62299(16) 0.79984(15) 1.01273(14) 0.0337(4) Uani 1 1 d . . .
H35 H 0.5883 0.7885 1.0897 0.040 Uiso 1 1 calc R . .
C36 C 0.63930(15) 0.69959(15) 0.95609(13) 0.0294(4) Uani 1 1 d . . .
H36 H 0.6154 0.6182 0.9933 0.035 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C15 1.3427(19) . ?
N1 N2 1.3458(17) . ?
N2 C3 1.3485(19) . ?
N18 C17 1.3393(19) . ?
N18 C19 1.340(2) . ?
N32 C31 1.3465(19) . ?
N32 C33 1.349(2) . ?
C3 C4 1.397(2) . ?
C3 C17 1.488(2) . ?
C4 C14 1.415(2) . ?
C4 C5 1.479(2) . ?
C5 C6 1.377(2) . ?
C5 C16 1.411(2) . ?
C6 C7 1.428(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(2) . ?
C7 C23 1.531(2) . ?
C8 C9 1.421(2) . ?
C8 H8 0.9500 . ?
C9 C16 1.393(2) . ?
C9 C10 1.419(2) . ?
C10 C11 1.382(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(2) . ?
C11 C27 1.534(2) . ?
C12 C13 1.377(2) . ?
C12 H12 0.9500 . ?
C13 C16 1.410(2) . ?
C13 C14 1.481(2) . ?
C14 C15 1.396(2) . ?
C15 C31 1.493(2) . ?
C17 C22 1.392(2) . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C26 1.529(2) . ?
C23 C24 1.534(2) . ?
C23 C25 1.537(2) . ?
C24 H241 0.9800 . ?
C24 H242 0.9800 . ?
C24 H243 0.9800 . ?
C25 H251 0.9800 . ?
C25 H252 0.9800 . ?
C25 H253 0.9800 . ?
C26 H261 0.9800 . ?
C26 H262 0.9800 . ?
C26 H263 0.9800 . ?
C27 C30 1.518(2) . ?
C27 C28 1.518(2) . ?
C27 C29 1.532(2) . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 C36 1.384(2) . ?
C33 C34 1.381(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N1 N2 120.29(12) . . ?
N1 N2 C3 120.75(13) . . ?
C17 N18 C19 116.84(14) . . ?
C31 N32 C33 116.53(14) . . ?
N2 C3 C4 121.66(13) . . ?
N2 C3 C17 114.41(13) . . ?
C4 C3 C17 123.90(13) . . ?
C3 C4 C14 117.45(13) . . ?
C3 C4 C5 134.11(13) . . ?
C14 C4 C5 108.34(12) . . ?
C6 C5 C16 118.42(13) . . ?
C6 C5 C4 136.37(14) . . ?
C16 C5 C4 105.20(12) . . ?
C5 C6 C7 120.07(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.96(13) . . ?
C8 C7 C23 122.77(14) . . ?
C6 C7 C23 117.26(13) . . ?
C7 C8 C9 121.55(14) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C16 C9 C10 116.32(13) . . ?
C16 C9 C8 116.43(14) . . ?
C10 C9 C8 127.22(14) . . ?
C11 C10 C9 121.92(14) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 119.49(14) . . ?
C10 C11 C27 121.68(14) . . ?
C12 C11 C27 118.82(13) . . ?
C13 C12 C11 120.21(14) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C16 118.48(14) . . ?
C12 C13 C14 136.47(14) . . ?
C16 C13 C14 105.05(12) . . ?
C15 C14 C4 117.90(13) . . ?
C15 C14 C13 133.57(13) . . ?
C4 C14 C13 108.51(12) . . ?
N1 C15 C14 121.90(13) . . ?
N1 C15 C31 114.98(13) . . ?
C14 C15 C31 123.13(13) . . ?
C9 C16 C13 123.55(14) . . ?
C9 C16 C5 123.54(13) . . ?
C13 C16 C5 112.91(13) . . ?
N18 C17 C22 123.25(14) . . ?
N18 C17 C3 116.88(13) . . ?
C22 C17 C3 119.87(13) . . ?
N18 C19 C20 123.65(15) . . ?
N18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C21 C20 C19 118.96(15) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 118.64(15) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C17 118.64(14) . . ?
C21 C22 H22 120.7 . . ?
C17 C22 H22 120.7 . . ?
C26 C23 C7 111.51(13) . . ?
C26 C23 C24 108.69(15) . . ?
C7 C23 C24 109.41(13) . . ?
C26 C23 C25 108.33(14) . . ?
C7 C23 C25 109.53(13) . . ?
C24 C23 C25 109.33(15) . . ?
C23 C24 H241 109.5 . . ?
C23 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C23 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C23 C25 H251 109.5 . . ?
C23 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C23 C26 H261 109.5 . . ?
C23 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C23 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
C30 C27 C28 109.65(17) . . ?
C30 C27 C29 109.90(17) . . ?
C28 C27 C29 105.98(15) . . ?
C30 C27 C11 108.59(13) . . ?
C28 C27 C11 111.98(13) . . ?
C29 C27 C11 110.72(13) . . ?
C27 C28 H281 109.5 . . ?
C27 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C27 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C27 C29 H291 109.5 . . ?
C27 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C27 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C27 C30 H301 109.5 . . ?
C27 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C27 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
N32 C31 C36 123.39(14) . . ?
N32 C31 C15 116.72(13) . . ?
C36 C31 C15 119.89(13) . . ?
N32 C33 C34 123.46(15) . . ?
N32 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C35 C34 C33 118.93(15) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 118.77(15) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 118.91(14) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 N2 C3 -1.8(2) . . . . ?
N1 N2 C3 C4 -0.2(2) . . . . ?
N1 N2 C3 C17 177.84(12) . . . . ?
N2 C3 C4 C14 2.2(2) . . . . ?
C17 C3 C4 C14 -175.68(13) . . . . ?
N2 C3 C4 C5 178.07(15) . . . . ?
C17 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 5.7(3) . . . . ?
C14 C4 C5 C6 -178.10(16) . . . . ?
C3 C4 C5 C16 -175.59(16) . . . . ?
C14 C4 C5 C16 0.58(16) . . . . ?
C16 C5 C6 C7 -0.2(2) . . . . ?
C4 C5 C6 C7 178.35(15) . . . . ?
C5 C6 C7 C8 1.5(2) . . . . ?
C5 C6 C7 C23 -177.42(13) . . . . ?
C6 C7 C8 C9 -1.6(2) . . . . ?
C23 C7 C8 C9 177.27(13) . . . . ?
C7 C8 C9 C16 0.4(2) . . . . ?
C7 C8 C9 C10 -177.58(14) . . . . ?
C16 C9 C10 C11 0.0(2) . . . . ?
C8 C9 C10 C11 178.00(14) . . . . ?
C9 C10 C11 C12 1.2(2) . . . . ?
C9 C10 C11 C27 179.79(13) . . . . ?
C10 C11 C12 C13 -1.9(2) . . . . ?
C27 C11 C12 C13 179.44(13) . . . . ?
C11 C12 C13 C16 1.4(2) . . . . ?
C11 C12 C13 C14 -178.20(15) . . . . ?
C3 C4 C14 C15 -2.2(2) . . . . ?
C5 C4 C14 C15 -179.07(12) . . . . ?
C3 C4 C14 C13 176.20(13) . . . . ?
C5 C4 C14 C13 -0.71(16) . . . . ?
C12 C13 C14 C15 -1.8(3) . . . . ?
C16 C13 C14 C15 178.56(16) . . . . ?
C12 C13 C14 C4 -179.84(16) . . . . ?
C16 C13 C14 C4 0.55(16) . . . . ?
N2 N1 C15 C14 1.7(2) . . . . ?
N2 N1 C15 C31 -178.21(12) . . . . ?
C4 C14 C15 N1 0.3(2) . . . . ?
C13 C14 C15 N1 -177.55(15) . . . . ?
C4 C14 C15 C31 -179.77(13) . . . . ?
C13 C14 C15 C31 2.4(3) . . . . ?
C10 C9 C16 C13 -0.6(2) . . . . ?
C8 C9 C16 C13 -178.79(13) . . . . ?
C10 C9 C16 C5 179.14(13) . . . . ?
C8 C9 C16 C5 1.0(2) . . . . ?
C12 C13 C16 C9 -0.1(2) . . . . ?
C14 C13 C16 C9 179.59(13) . . . . ?
C12 C13 C16 C5 -179.87(13) . . . . ?
C14 C13 C16 C5 -0.18(16) . . . . ?
C6 C5 C16 C9 -1.0(2) . . . . ?
C4 C5 C16 C9 180.00(13) . . . . ?
C6 C5 C16 C13 178.73(13) . . . . ?
C4 C5 C16 C13 -0.24(16) . . . . ?
C19 N18 C17 C22 -1.2(2) . . . . ?
C19 N18 C17 C3 178.41(14) . . . . ?
N2 C3 C17 N18 132.15(15) . . . . ?
C4 C3 C17 N18 -49.9(2) . . . . ?
N2 C3 C17 C22 -48.23(19) . . . . ?
C4 C3 C17 C22 129.75(16) . . . . ?
C17 N18 C19 C20 0.0(2) . . . . ?
N18 C19 C20 C21 1.2(3) . . . . ?
C19 C20 C21 C22 -1.2(2) . . . . ?
C20 C21 C22 C17 0.1(2) . . . . ?
N18 C17 C22 C21 1.2(2) . . . . ?
C3 C17 C22 C21 -178.41(14) . . . . ?
C8 C7 C23 C26 -2.8(2) . . . . ?
C6 C7 C23 C26 176.06(14) . . . . ?
C8 C7 C23 C24 117.47(17) . . . . ?
C6 C7 C23 C24 -63.67(18) . . . . ?
C8 C7 C23 C25 -122.70(16) . . . . ?
C6 C7 C23 C25 56.16(18) . . . . ?
C10 C11 C27 C30 -99.42(19) . . . . ?
C12 C11 C27 C30 79.2(2) . . . . ?
C10 C11 C27 C28 21.8(2) . . . . ?
C12 C11 C27 C28 -159.58(15) . . . . ?
C10 C11 C27 C29 139.84(16) . . . . ?
C12 C11 C27 C29 -41.54(19) . . . . ?
C33 N32 C31 C36 -0.6(2) . . . . ?
C33 N32 C31 C15 179.91(14) . . . . ?
N1 C15 C31 N32 58.07(18) . . . . ?
C14 C15 C31 N32 -121.85(16) . . . . ?
N1 C15 C31 C36 -121.40(15) . . . . ?
C14 C15 C31 C36 58.7(2) . . . . ?
C31 N32 C33 C34 0.4(2) . . . . ?
N32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C34 C35 C36 C31 0.5(2) . . . . ?
N32 C31 C36 C35 0.2(2) . . . . ?
C15 C31 C36 C35 179.64(14) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974463'
#######################################################################
#
#                 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_2
# SG1004

_audit_creation_method           SHELXL-97
_audit_creation_date             10-03-15

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C30 H28 N6'
_chemical_formula_sum            'C30 H28 N6'
_chemical_formula_weight         472.59
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 60 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 56 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 12 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   10.1555(2)
_cell_length_b                   12.3482(3)
_cell_length_c                   10.4107(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7439(14)
_cell_angle_gamma                90.00
_cell_volume                     1290.35(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    3075
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    0.0744
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
Solvent used: pentane / dichloromethane / benzene
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 0.507(1)
Frames collected: 284
Seconds exposure per frame: 40
Degrees rotation per frame: 2.0
Crystal-Detector distance (mm): 30.0
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            26745
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_reflns_number_total             3094
_reflns_number_gt                2843
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+0.1617P] 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     SHELXL
_refine_ls_extinction_coef       0.027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack & Bernardinelli (2000)'
_refine_ls_abs_structure_Flack   3(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3092
_refine_ls_number_parameters     333
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.034

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
N1 N 0.00963(15) 0.49699(17) 0.72875(15) 0.0267(3) Uani 1 1 d . . .
N2 N 0.03110(14) 0.55483(17) 0.84055(15) 0.0269(3) Uani 1 1 d . . .
N18 N 0.1800(2) 0.60397(18) 1.12144(17) 0.0432(5) Uani 1 1 d . . .
N22 N 0.1588(2) 0.76191(19) 0.99098(18) 0.0458(5) Uani 1 1 d . . .
N32 N 0.04831(19) 0.30858(18) 0.55717(18) 0.0383(4) Uani 1 1 d . . .
N36 N 0.08752(17) 0.46305(19) 0.43071(15) 0.0331(4) Uani 1 1 d . . .
C3 C 0.15372(17) 0.58972(15) 0.88780(17) 0.0235(4) Uani 1 1 d . . .
C4 C 0.26312(17) 0.56962(16) 0.82501(17) 0.0241(4) Uani 1 1 d . . .
C5 C 0.40652(17) 0.59459(15) 0.85581(17) 0.0240(4) Uani 1 1 d . . .
C6 C 0.48764(18) 0.64648(16) 0.95475(17) 0.0266(4) Uani 1 1 d . . .
H6 H 0.4511 0.6767 1.0255 0.032 Uiso 1 1 calc R . .
C7 C 0.62664(18) 0.65470(16) 0.95050(18) 0.0265(4) Uani 1 1 d . . .
C8 C 0.67961(18) 0.61176(16) 0.84527(18) 0.0269(4) Uani 1 1 d . . .
H8 H 0.7724 0.6184 0.8431 0.032 Uiso 1 1 calc R . .
C9 C 0.59806(17) 0.55859(16) 0.74170(17) 0.0246(4) Uani 1 1 d . . .
C10 C 0.63770(18) 0.51337(16) 0.62746(18) 0.0269(4) Uani 1 1 d . . .
H10 H 0.7286 0.5174 0.6158 0.032 Uiso 1 1 calc R . .
C11 C 0.54689(18) 0.46385(16) 0.53323(18) 0.0272(4) Uani 1 1 d . . .
C12 C 0.40972(19) 0.45692(17) 0.54897(18) 0.0267(4) Uani 1 1 d . . .
H12 H 0.3476 0.4219 0.4849 0.032 Uiso 1 1 calc R . .
C13 C 0.36791(17) 0.50108(16) 0.65704(17) 0.0245(4) Uani 1 1 d . . .
C14 C 0.24003(17) 0.51289(15) 0.70646(17) 0.0228(4) Uani 1 1 d . . .
C15 C 0.11067(17) 0.47703(15) 0.66321(16) 0.0225(4) Uani 1 1 d . . .
C16 C 0.46284(17) 0.55119(16) 0.75186(17) 0.0235(4) Uani 1 1 d . . .
C17 C 0.16515(17) 0.65592(16) 1.00915(18) 0.0249(4) Uani 1 1 d . . .
C19 C 0.1886(3) 0.6674(2) 1.2277(2) 0.0496(6) Uani 1 1 d . . .
H19 H 0.1990 0.6342 1.3109 0.060 Uiso 1 1 calc R . .
C20 C 0.1829(2) 0.7776(2) 1.2200(2) 0.0400(5) Uani 1 1 d . . .
H20 H 0.1890 0.8213 1.2958 0.048 Uiso 1 1 calc R . .
C21 C 0.1681(3) 0.8220(2) 1.0997(2) 0.0508(6) Uani 1 1 d . . .
H21 H 0.1641 0.8987 1.0918 0.061 Uiso 1 1 calc R . .
C23 C 0.72110(18) 0.70896(18) 1.06089(19) 0.0312(4) Uani 1 1 d . . .
C24 C 0.6484(2) 0.7522(2) 1.1691(2) 0.0437(6) Uani 1 1 d . . .
H241 H 0.7136 0.7811 1.2398 0.066 Uiso 1 1 calc R . .
H242 H 0.5984 0.6932 1.2022 0.066 Uiso 1 1 calc R . .
H243 H 0.5868 0.8098 1.1343 0.066 Uiso 1 1 calc R . .
C25 C 0.7925(3) 0.8042(2) 1.0072(2) 0.0496(6) Uani 1 1 d . . .
H251 H 0.8453 0.7776 0.9423 0.074 Uiso 1 1 calc R . .
H252 H 0.8516 0.8393 1.0783 0.074 Uiso 1 1 calc R . .
H253 H 0.7265 0.8565 0.9666 0.074 Uiso 1 1 calc R . .
C26 C 0.8241(2) 0.6254(2) 1.1209(2) 0.0469(6) Uani 1 1 d . . .
H261 H 0.8768 0.6010 1.0550 0.070 Uiso 1 1 calc R . .
H262 H 0.7782 0.5633 1.1525 0.070 Uiso 1 1 calc R . .
H263 H 0.8831 0.6585 1.1936 0.070 Uiso 1 1 calc R . .
C27 C 0.5874(2) 0.4130(2) 0.41050(19) 0.0350(5) Uani 1 1 d . . .
C28 C 0.7307(2) 0.4409(3) 0.3956(2) 0.0491(6) Uani 1 1 d . . .
H281 H 0.7913 0.4129 0.4706 0.074 Uiso 1 1 calc R . .
H282 H 0.7404 0.5197 0.3910 0.074 Uiso 1 1 calc R . .
H283 H 0.7524 0.4079 0.3158 0.074 Uiso 1 1 calc R . .
C29 C 0.5753(4) 0.2906(3) 0.4202(3) 0.0688(9) Uani 1 1 d . . .
H291 H 0.5987 0.2569 0.3415 0.103 Uiso 1 1 calc R . .
H292 H 0.4834 0.2715 0.4292 0.103 Uiso 1 1 calc R . .
H293 H 0.6358 0.2645 0.4963 0.103 Uiso 1 1 calc R . .
C30 C 0.4962(2) 0.4556(4) 0.2894(2) 0.0643(9) Uani 1 1 d . . .
H301 H 0.4967 0.5350 0.2902 0.096 Uiso 1 1 calc R . .
H302 H 0.4052 0.4294 0.2899 0.096 Uiso 1 1 calc R . .
H303 H 0.5287 0.4296 0.2110 0.096 Uiso 1 1 calc R . .
C31 C 0.07866(17) 0.41165(15) 0.54204(17) 0.0241(4) Uani 1 1 d . . .
C33 C 0.0270(3) 0.2504(2) 0.4470(2) 0.0509(6) Uani 1 1 d . . .
H33 H 0.0069 0.1755 0.4523 0.061 Uiso 1 1 calc R . .
C34 C 0.0328(2) 0.2946(2) 0.3271(2) 0.0437(6) Uani 1 1 d . . .
H34 H 0.0168 0.2522 0.2502 0.052 Uiso 1 1 calc R . .
C35 C 0.0628(2) 0.4027(2) 0.3232(2) 0.0387(5) Uani 1 1 d . . .
H35 H 0.0662 0.4358 0.2413 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C15 1.339(2) . ?
N1 N2 1.355(2) . ?
N2 C3 1.339(2) . ?
N18 C17 1.322(3) . ?
N18 C19 1.347(3) . ?
N22 C17 1.323(3) . ?
N22 C21 1.345(3) . ?
N32 C31 1.325(3) . ?
N32 C33 1.343(3) . ?
N36 C31 1.336(3) . ?
N36 C35 1.337(3) . ?
C3 C4 1.394(2) . ?
C3 C17 1.494(2) . ?
C4 C14 1.407(2) . ?
C4 C5 1.475(2) . ?
C5 C6 1.376(2) . ?
C5 C16 1.405(2) . ?
C6 C7 1.423(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C23 1.535(2) . ?
C8 C9 1.417(2) . ?
C8 H8 0.9500 . ?
C9 C16 1.396(2) . ?
C9 C10 1.426(2) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(3) . ?
C11 C27 1.535(3) . ?
C12 C13 1.374(3) . ?
C12 H12 0.9500 . ?
C13 C16 1.413(2) . ?
C13 C14 1.475(2) . ?
C14 C15 1.395(2) . ?
C15 C31 1.491(2) . ?
C19 C20 1.363(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.355(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C25 1.531(3) . ?
C23 C26 1.533(3) . ?
C23 C24 1.533(3) . ?
C24 H241 0.9800 . ?
C24 H242 0.9800 . ?
C24 H243 0.9800 . ?
C25 H251 0.9800 . ?
C25 H252 0.9800 . ?
C25 H253 0.9800 . ?
C26 H261 0.9800 . ?
C26 H262 0.9800 . ?
C26 H263 0.9800 . ?
C27 C29 1.521(4) . ?
C27 C28 1.526(3) . ?
C27 C30 1.539(3) . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C33 C34 1.372(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N1 N2 119.95(15) . . ?
C3 N2 N1 120.30(15) . . ?
C17 N18 C19 115.4(2) . . ?
C17 N22 C21 115.5(2) . . ?
C31 N32 C33 115.02(19) . . ?
C31 N36 C35 115.7(2) . . ?
N2 C3 C4 122.24(17) . . ?
N2 C3 C17 115.79(16) . . ?
C4 C3 C17 121.92(16) . . ?
C3 C4 C14 117.47(16) . . ?
C3 C4 C5 133.74(16) . . ?
C14 C4 C5 108.78(15) . . ?
C6 C5 C16 119.14(16) . . ?
C6 C5 C4 135.98(16) . . ?
C16 C5 C4 104.88(15) . . ?
C5 C6 C7 119.61(17) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 119.98(16) . . ?
C8 C7 C23 118.80(16) . . ?
C6 C7 C23 121.21(16) . . ?
C7 C8 C9 121.51(17) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C16 C9 C8 116.13(15) . . ?
C16 C9 C10 116.31(16) . . ?
C8 C9 C10 127.56(16) . . ?
C11 C10 C9 121.49(16) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.10(16) . . ?
C10 C11 C27 122.50(17) . . ?
C12 C11 C27 117.39(16) . . ?
C13 C12 C11 119.85(17) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C16 118.86(16) . . ?
C12 C13 C14 136.28(17) . . ?
C16 C13 C14 104.86(15) . . ?
C15 C14 C4 117.67(16) . . ?
C15 C14 C13 133.81(17) . . ?
C4 C14 C13 108.47(15) . . ?
N1 C15 C14 122.31(16) . . ?
N1 C15 C31 116.45(15) . . ?
C14 C15 C31 121.23(15) . . ?
C9 C16 C5 123.62(16) . . ?
C9 C16 C13 123.37(16) . . ?
C5 C16 C13 113.00(15) . . ?
N18 C17 N22 127.1(2) . . ?
N18 C17 C3 117.77(18) . . ?
N22 C17 C3 115.13(18) . . ?
N18 C19 C20 122.3(2) . . ?
N18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 117.2(2) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
N22 C21 C20 122.5(2) . . ?
N22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C25 C23 C26 109.49(19) . . ?
C25 C23 C24 108.0(2) . . ?
C26 C23 C24 108.03(18) . . ?
C25 C23 C7 109.80(17) . . ?
C26 C23 C7 108.76(17) . . ?
C24 C23 C7 112.71(16) . . ?
C23 C24 H241 109.5 . . ?
C23 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C23 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C23 C25 H251 109.5 . . ?
C23 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C23 C26 H261 109.5 . . ?
C23 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C23 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
C29 C27 C28 108.6(2) . . ?
C29 C27 C11 108.44(19) . . ?
C28 C27 C11 111.87(17) . . ?
C29 C27 C30 110.5(3) . . ?
C28 C27 C30 107.69(19) . . ?
C11 C27 C30 109.76(19) . . ?
C27 C28 H281 109.5 . . ?
C27 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C27 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C27 C29 H291 109.5 . . ?
C27 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C27 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C27 C30 H301 109.5 . . ?
C27 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C27 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
N32 C31 N36 127.38(19) . . ?
N32 C31 C15 116.38(16) . . ?
N36 C31 C15 116.21(17) . . ?
N32 C33 C34 122.7(2) . . ?
N32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 117.1(2) . . ?
C35 C34 H34 121.4 . . ?
C33 C34 H34 121.4 . . ?
N36 C35 C34 122.1(2) . . ?
N36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 N2 C3 -1.8(3) . . . . ?
N1 N2 C3 C4 0.6(3) . . . . ?
N1 N2 C3 C17 177.99(16) . . . . ?
N2 C3 C4 C14 1.6(3) . . . . ?
C17 C3 C4 C14 -175.59(17) . . . . ?
N2 C3 C4 C5 -177.8(2) . . . . ?
C17 C3 C4 C5 5.0(3) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C14 C4 C5 C6 -180.0(2) . . . . ?
C3 C4 C5 C16 179.7(2) . . . . ?
C14 C4 C5 C16 0.3(2) . . . . ?
C16 C5 C6 C7 -0.4(3) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C5 C6 C7 C23 -178.17(18) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C23 C7 C8 C9 178.61(18) . . . . ?
C7 C8 C9 C16 -0.5(3) . . . . ?
C7 C8 C9 C10 178.44(19) . . . . ?
C16 C9 C10 C11 -0.8(3) . . . . ?
C8 C9 C10 C11 -179.69(19) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C9 C10 C11 C27 -179.00(18) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C27 C11 C12 C13 179.99(18) . . . . ?
C11 C12 C13 C16 -1.0(3) . . . . ?
C11 C12 C13 C14 178.4(2) . . . . ?
C3 C4 C14 C15 -2.6(3) . . . . ?
C5 C4 C14 C15 176.95(16) . . . . ?
C3 C4 C14 C13 179.74(16) . . . . ?
C5 C4 C14 C13 -0.7(2) . . . . ?
C12 C13 C14 C15 4.3(4) . . . . ?
C16 C13 C14 C15 -176.28(19) . . . . ?
C12 C13 C14 C4 -178.6(2) . . . . ?
C16 C13 C14 C4 0.8(2) . . . . ?
N2 N1 C15 C14 0.7(3) . . . . ?
N2 N1 C15 C31 179.27(15) . . . . ?
C4 C14 C15 N1 1.5(3) . . . . ?
C13 C14 C15 N1 178.4(2) . . . . ?
C4 C14 C15 C31 -176.96(16) . . . . ?
C13 C14 C15 C31 -0.1(3) . . . . ?
C8 C9 C16 C5 1.2(3) . . . . ?
C10 C9 C16 C5 -177.86(18) . . . . ?
C8 C9 C16 C13 179.81(18) . . . . ?
C10 C9 C16 C13 0.8(3) . . . . ?
C6 C5 C16 C9 -0.8(3) . . . . ?
C4 C5 C16 C9 179.04(18) . . . . ?
C6 C5 C16 C13 -179.54(17) . . . . ?
C4 C5 C16 C13 0.3(2) . . . . ?
C12 C13 C16 C9 0.1(3) . . . . ?
C14 C13 C16 C9 -179.45(17) . . . . ?
C12 C13 C16 C5 178.89(18) . . . . ?
C14 C13 C16 C5 -0.7(2) . . . . ?
C19 N18 C17 N22 0.5(4) . . . . ?
C19 N18 C17 C3 -179.40(19) . . . . ?
C21 N22 C17 N18 -0.4(4) . . . . ?
C21 N22 C17 C3 179.5(2) . . . . ?
N2 C3 C17 N18 85.8(2) . . . . ?
C4 C3 C17 N18 -96.9(2) . . . . ?
N2 C3 C17 N22 -94.1(2) . . . . ?
C4 C3 C17 N22 83.2(2) . . . . ?
C17 N18 C19 C20 -0.3(4) . . . . ?
N18 C19 C20 C21 0.0(4) . . . . ?
C17 N22 C21 C20 0.0(4) . . . . ?
C19 C20 C21 N22 0.2(4) . . . . ?
C8 C7 C23 C25 59.5(3) . . . . ?
C6 C7 C23 C25 -121.3(2) . . . . ?
C8 C7 C23 C26 -60.3(2) . . . . ?
C6 C7 C23 C26 118.9(2) . . . . ?
C8 C7 C23 C24 179.9(2) . . . . ?
C6 C7 C23 C24 -0.9(3) . . . . ?
C10 C11 C27 C29 110.0(3) . . . . ?
C12 C11 C27 C29 -68.9(3) . . . . ?
C10 C11 C27 C28 -9.7(3) . . . . ?
C12 C11 C27 C28 171.3(2) . . . . ?
C10 C11 C27 C30 -129.2(2) . . . . ?
C12 C11 C27 C30 51.8(3) . . . . ?
C33 N32 C31 N36 1.4(3) . . . . ?
C33 N32 C31 C15 -176.6(2) . . . . ?
C35 N36 C31 N32 -0.1(3) . . . . ?
C35 N36 C31 C15 177.91(16) . . . . ?
N1 C15 C31 N32 -68.7(2) . . . . ?
C14 C15 C31 N32 109.9(2) . . . . ?
N1 C15 C31 N36 113.2(2) . . . . ?
C14 C15 C31 N36 -68.3(2) . . . . ?
C31 N32 C33 C34 -1.5(4) . . . . ?
N32 C33 C34 C35 0.4(4) . . . . ?
C31 N36 C35 C34 -1.2(3) . . . . ?
C33 C34 C35 N36 1.0(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974464'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
# SG1005

# start Validation Reply Form
_vrf_CHEMW03_3                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
_vrf_PLAT934_3                   
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          3 Check 
RESPONSE: Fo > Fc for these reflections, so no justification for
removing them.  No twinning detected by PLATON.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             10-03-31

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C28 H26 N4 S2, 0.33(C5 H12), 0.67(C2 H3 N)'
_chemical_formula_sum            'C31 H32 N4.67 S2'
_chemical_formula_weight         534.07
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 186 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 192 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 28 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
S S 12 0.1246 0.1234
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 m  '
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_Int_Tables_number      113

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

_cell_length_a                   16.67987(11)
_cell_length_b                   16.67987(11)
_cell_length_c                   15.01274(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4176.82(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    26680
_cell_measurement_theta_min      3.2104
_cell_measurement_theta_max      29.5301

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_min  0.89047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
Solvent used: pentane / dichloromethane / MeCN
Cooling Device: Oxford Instruments CryoJet
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 
Frames collected: 
Seconds exposure per frame: 30
Degrees rotation per frame: 1.0
Crystal-Detector distance (mm): 55
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            72287
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         29.60
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        29.60
_diffrn_measured_fraction_theta_full 0.972
_reflns_number_total             5846
_reflns_number_gt                3959
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'

_refine_special_details          
; 
There are two symmetry-independent molecules in the structure.  One of 
these molecules sits across a mirror plane which bisects the molecule.  
The other sits in a mirror plane as well as lying across a second mirror 
plane which bisects this molecule (mm symmetry).  One t-butyl group in each 
molecule is disordered over two orientations, although the model for this 
leads to some illogical geometry.  One possibility to compensate this might 
be the presence of whole molecule disorder. The atomic displacement 
parameters suggest this might be the case, but no attempt was made to 
develop such a model.  Similarity restraints were applied to the chemically 
equivalent bond lengths and angles as well as the displacement parameters 
involving all disordered atoms.  There are voids in the structure, which 
appear to be partially occupied with solvent molecules.  As the disordered 
solvent molecules could not be modelled adequately, the SQUEEZE routine of 
the program PLATON was employed.  When the solvent molecules are omitted 
from the model, each unit cell contains two cavities of 273 Å³. The 
electron count in each void in the unit cell was calculated to be 
approximately 50 e.  The best estimate corresponding with this and knowledge 
of the solvents used for crystallization (pentane/ DCM / MeCN)is one 
molecule of pentane and two molecules of MeCN per void, which yields 
0.33pentane and 0.67MeCN per molecule of the polycyclic compound.  
This approximation has been used in the subsequent calculation of the 
empirical formula, formula weight, density, linear absorption coefficient 
and F(000).
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.423 273 50 ' '
2 0.500 1.000 0.577 273 50 ' '
_platon_squeeze_details          
; Two voids per unit cell, estimate each void has 
one pentane + 2 MeCN --> 65 e per void.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1457P)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_abs_structure_details 'Flack & Bernardinelli (2000), ? Friedel pairs'
_refine_ls_abs_structure_Flack   0.31(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5846
_refine_ls_number_parameters     328
_refine_ls_number_restraints     343
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2199
_refine_ls_wR_factor_gt          0.2111
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.066

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
S11 S 0.35796(5) 0.85796(5) 1.16399(9) 0.0581(3) Uani 1 2 d S . .
N1 N 0.47184(15) 0.97184(15) 1.1139(2) 0.0405(7) Uani 1 2 d SU . .
N14 N 0.34095(16) 0.84095(16) 0.9946(3) 0.0508(8) Uani 1 2 d SU . .
C2 C 0.44207(16) 0.94207(16) 1.0369(3) 0.0391(8) Uani 1 2 d SU . .
C3 C 0.46952(19) 0.96952(19) 0.9554(3) 0.0407(8) Uani 1 2 d SU . .
C4 C 0.44964(19) 0.94964(19) 0.8603(3) 0.0478(9) Uani 1 2 d SU . .
C5 C 0.3992(2) 0.8992(2) 0.8184(3) 0.0590(10) Uani 1 2 d SU A .
H5 H 0.3654 0.8654 0.8528 0.071 Uiso 1 2 calc SR . .
C6 C 0.3954(3) 0.8954(3) 0.7228(4) 0.0757(13) Uani 1 2 d SDU . .
C7 C 0.4446(3) 0.9446(3) 0.6750(4) 0.0815(14) Uani 1 2 d SU A .
H7 H 0.4421 0.9421 0.6119 0.098 Uiso 1 2 calc SR . .
C8 C 0.5000 1.0000 0.7153(5) 0.0695(15) Uani 1 4 d SU . .
C9 C 0.5000 1.0000 0.8074(4) 0.0566(13) Uani 1 4 d SU . .
C10 C 0.38213(18) 0.88213(18) 1.0553(3) 0.0435(9) Uani 1 2 d SU . .
C12 C 0.2894(2) 0.7894(2) 1.1270(4) 0.0584(11) Uani 1 2 d SU . .
H12 H 0.2569 0.7569 1.1643 0.070 Uiso 1 2 calc SR . .
C13 C 0.2881(2) 0.7881(2) 1.0409(4) 0.0573(10) Uani 1 2 d SU . .
H13 H 0.2531 0.7531 1.0095 0.069 Uiso 1 2 calc SR . .
C15A C 0.3345(3) 0.8345(3) 0.6834(6) 0.098(2) Uani 0.670(10) 2 d SPDU A 1
C16A C 0.3341(6) 0.8341(6) 0.5823(6) 0.106(3) Uani 0.670(10) 2 d SPDU A 1
H161 H 0.2804 0.8202 0.5609 0.159 Uiso 0.335(5) 1 calc PR A 1
H162 H 0.3728 0.7945 0.5606 0.159 Uiso 0.335(5) 1 calc PR A 1
H163 H 0.3488 0.8874 0.5603 0.159 Uiso 0.335(5) 1 calc PR A 1
C17A C 0.3537(6) 0.7480(4) 0.7057(6) 0.099(2) Uani 0.670(10) 1 d PDU A 1
H171 H 0.3388 0.7371 0.7677 0.149 Uiso 0.670(10) 1 calc PR A 1
H172 H 0.4112 0.7385 0.6978 0.149 Uiso 0.670(10) 1 calc PR A 1
H173 H 0.3234 0.7124 0.6661 0.149 Uiso 0.670(10) 1 calc PR A 1
C15B C 0.3490(7) 0.8490(7) 0.6487(10) 0.104(3) Uani 0.330(10) 2 d SPDU A 2
C16B C 0.3696(12) 0.8696(12) 0.5519(12) 0.106(3) Uani 0.330(10) 2 d SPDU A 2
H164 H 0.4240 0.8917 0.5491 0.159 Uiso 0.165(5) 1 calc PR A 2
H165 H 0.3314 0.9093 0.5294 0.159 Uiso 0.165(5) 1 calc PR A 2
H166 H 0.3667 0.8210 0.5155 0.159 Uiso 0.165(5) 1 calc PR A 2
C17B C 0.3905(11) 0.7671(7) 0.6570(11) 0.103(3) Uani 0.330(10) 1 d PDU A 2
H174 H 0.3561 0.7255 0.6312 0.155 Uiso 0.330(10) 1 calc PR A 2
H175 H 0.4002 0.7551 0.7200 0.155 Uiso 0.330(10) 1 calc PR A 2
H176 H 0.4417 0.7684 0.6250 0.155 Uiso 0.330(10) 1 calc PR A 2
S31 S 0.21449(6) 0.00155(7) -0.12707(7) 0.0683(3) Uani 1 1 d . . .
N21 N 0.32906(13) 0.11533(14) -0.07744(16) 0.0393(5) Uani 1 1 d U . .
N34 N 0.19511(16) -0.01369(15) 0.0392(2) 0.0550(7) Uani 1 1 d U . .
C22 C 0.29957(15) 0.08570(15) -0.00085(18) 0.0347(5) Uani 1 1 d U . .
C23 C 0.32693(15) 0.11333(15) 0.08222(19) 0.0346(5) Uani 1 1 d U . .
C24 C 0.30482(17) 0.09536(18) 0.1756(2) 0.0425(6) Uani 1 1 d U . .
C25 C 0.2521(2) 0.0448(2) 0.2185(2) 0.0559(8) Uani 1 1 d U B .
H25 H 0.2194 0.0088 0.1855 0.067 Uiso 1 1 calc R . .
C26 C 0.2473(3) 0.0473(3) 0.3140(3) 0.0713(10) Uani 1 1 d DU . .
C27 C 0.2957(3) 0.0966(3) 0.3624(3) 0.0772(11) Uani 1 1 d U B .
H27 H 0.2926 0.0959 0.4255 0.093 Uiso 1 1 calc R . .
C28 C 0.3510(2) 0.1490(2) 0.3196(3) 0.0654(12) Uani 1 2 d SU . .
C29 C 0.35409(16) 0.14591(16) 0.2273(3) 0.0477(9) Uani 1 2 d SU B .
C30 C 0.23681(18) 0.02512(16) -0.0165(2) 0.0444(7) Uani 1 1 d U . .
C32 C 0.1435(2) -0.0638(2) -0.0888(4) 0.0731(11) Uani 1 1 d U . .
H32 H 0.1098 -0.0956 -0.1256 0.088 Uiso 1 1 calc R . .
C33 C 0.1420(2) -0.0639(2) -0.0013(4) 0.0661(9) Uani 1 1 d U . .
H33 H 0.1062 -0.0968 0.0316 0.079 Uiso 1 1 calc R . .
C35A C 0.1868(4) -0.0036(4) 0.3678(4) 0.0974(17) Uani 0.544(6) 1 d PDU B 1
C36A C 0.2153(6) -0.0893(5) 0.3543(6) 0.100(2) Uani 0.544(6) 1 d PDU B 1
H361 H 0.2187 -0.1009 0.2904 0.151 Uiso 0.544(6) 1 calc PR B 1
H362 H 0.1773 -0.1264 0.3823 0.151 Uiso 0.544(6) 1 calc PR B 1
H363 H 0.2683 -0.0960 0.3815 0.151 Uiso 0.544(6) 1 calc PR B 1
C37A C 0.1050(4) 0.0081(6) 0.3248(5) 0.1028(18) Uani 0.544(6) 1 d PDU B 1
H371 H 0.0962 0.0653 0.3135 0.154 Uiso 0.544(6) 1 calc PR B 1
H372 H 0.0632 -0.0120 0.3649 0.154 Uiso 0.544(6) 1 calc PR B 1
H373 H 0.1029 -0.0213 0.2684 0.154 Uiso 0.544(6) 1 calc PR B 1
C38A C 0.1890(7) 0.0121(6) 0.4679(5) 0.103(2) Uani 0.544(6) 1 d PDU B 1
H381 H 0.2389 -0.0095 0.4928 0.155 Uiso 0.544(6) 1 calc PR B 1
H382 H 0.1431 -0.0141 0.4963 0.155 Uiso 0.544(6) 1 calc PR B 1
H383 H 0.1866 0.0700 0.4788 0.155 Uiso 0.544(6) 1 calc PR B 1
C35B C 0.1888(4) -0.0182(4) 0.3505(5) 0.0975(17) Uani 0.456(6) 1 d PDU B 2
C36B C 0.2393(6) -0.0826(7) 0.3973(8) 0.102(2) Uani 0.456(6) 1 d PDU B 2
H364 H 0.2848 -0.0973 0.3594 0.153 Uiso 0.456(6) 1 calc PR B 2
H365 H 0.2061 -0.1301 0.4083 0.153 Uiso 0.456(6) 1 calc PR B 2
H366 H 0.2591 -0.0617 0.4541 0.153 Uiso 0.456(6) 1 calc PR B 2
C37B C 0.1327(6) -0.0602(6) 0.2842(5) 0.097(2) Uani 0.456(6) 1 d PDU B 2
H374 H 0.1015 -0.0199 0.2517 0.145 Uiso 0.456(6) 1 calc PR B 2
H375 H 0.0962 -0.0958 0.3166 0.145 Uiso 0.456(6) 1 calc PR B 2
H376 H 0.1646 -0.0916 0.2420 0.145 Uiso 0.456(6) 1 calc PR B 2
C38B C 0.1441(8) 0.0251(6) 0.4255(8) 0.1060(19) Uani 0.456(6) 1 d PDU B 2
H384 H 0.1823 0.0560 0.4613 0.159 Uiso 0.456(6) 1 calc PR B 2
H385 H 0.1172 -0.0144 0.4635 0.159 Uiso 0.456(6) 1 calc PR B 2
H386 H 0.1041 0.0614 0.3999 0.159 Uiso 0.456(6) 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
S11 C12 1.710(5) . ?
S11 C10 1.729(5) . ?
N1 N1 1.328(7) 3_675 ?
N1 C2 1.354(5) . ?
N14 C10 1.332(6) . ?
N14 C13 1.428(6) . ?
C2 C3 1.383(6) . ?
C2 C10 1.441(6) . ?
C3 C3 1.438(9) 3_675 ?
C3 C4 1.504(6) . ?
C4 C5 1.345(6) . ?
C4 C9 1.429(6) . ?
C5 C6 1.439(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.363(9) . ?
C6 C15A 1.554(6) . ?
C6 C15B 1.559(6) . ?
C7 C8 1.441(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(9) . ?
C12 C13 1.292(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15A C17A 1.515(5) . ?
C15A C16A 1.517(5) . ?
C16A H161 0.9800 . ?
C16A H162 0.9800 . ?
C16A H163 0.9800 . ?
C17A H171 0.9800 . ?
C17A H172 0.9800 . ?
C17A H173 0.9800 . ?
C15B C16B 1.532(5) . ?
C15B C17B 1.537(5) . ?
C16B H164 0.9800 . ?
C16B H165 0.9800 . ?
C16B H166 0.9800 . ?
C17B H174 0.9800 . ?
C17B H175 0.9800 . ?
C17B H176 0.9800 . ?
S31 C32 1.709(5) . ?
S31 C30 1.746(3) . ?
N21 N21 1.312(5) 8 ?
N21 C22 1.345(4) . ?
N34 C30 1.266(5) . ?
N34 C33 1.362(5) . ?
C22 C23 1.406(4) . ?
C22 C30 1.474(4) . ?
C23 C23 1.409(5) 8 ?
C23 C24 1.481(4) . ?
C24 C25 1.379(5) . ?
C24 C29 1.410(4) . ?
C25 C26 1.436(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(7) . ?
C26 C35A 1.548(5) . ?
C26 C35B 1.564(6) . ?
C27 C28 1.424(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(7) . ?
C32 C33 1.314(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35A C36A 1.520(5) . ?
C35A C37A 1.522(5) . ?
C35A C38A 1.525(5) . ?
C36A H361 0.9800 . ?
C36A H362 0.9800 . ?
C36A H363 0.9800 . ?
C37A H371 0.9800 . ?
C37A H372 0.9800 . ?
C37A H373 0.9800 . ?
C38A H381 0.9800 . ?
C38A H382 0.9800 . ?
C38A H383 0.9800 . ?
C35B C38B 1.532(5) . ?
C35B C37B 1.535(5) . ?
C35B C36B 1.535(5) . ?
C36B H364 0.9800 . ?
C36B H365 0.9800 . ?
C36B H366 0.9800 . ?
C37B H374 0.9800 . ?
C37B H375 0.9800 . ?
C37B H376 0.9800 . ?
C38B H384 0.9800 . ?
C38B H385 0.9800 . ?
C38B H386 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S11 C10 90.3(2) . . ?
N1 N1 C2 121.3(2) 3_675 . ?
C10 N14 C13 107.7(4) . . ?
N1 C2 C3 120.8(4) . . ?
N1 C2 C10 110.2(4) . . ?
C3 C2 C10 129.0(4) . . ?
C2 C3 C3 117.9(2) . 3_675 ?
C2 C3 C4 133.9(4) . . ?
C3 C3 C4 108.2(2) 3_675 . ?
C5 C4 C9 118.4(4) . . ?
C5 C4 C3 136.0(4) . . ?
C9 C4 C3 105.6(4) . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 118.1(5) . . ?
C7 C6 C15A 125.9(6) . . ?
C5 C6 C15A 115.9(6) . . ?
C7 C6 C15B 102.8(9) . . ?
C5 C6 C15B 139.1(10) . . ?
C6 C7 C8 123.5(5) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C9 C8 C7 114.8(3) . . ?
C7 C8 C7 130.4(7) 3_675 . ?
C8 C9 C4 123.8(3) . . ?
C4 C9 C4 112.5(6) . 3_675 ?
N14 C10 C2 125.7(4) . . ?
N14 C10 S11 113.9(3) . . ?
C2 C10 S11 120.3(3) . . ?
C13 C12 S11 110.4(4) . . ?
C13 C12 H12 124.8 . . ?
S11 C12 H12 124.8 . . ?
C12 C13 N14 117.8(4) . . ?
C12 C13 H13 121.1 . . ?
N14 C13 H13 121.1 . . ?
C17A C15A C17A 110.7(9) 6_455 . ?
C17A C15A C16A 102.6(5) . . ?
C17A C15A C6 113.6(4) . . ?
C16A C15A C6 112.7(7) . . ?
C16B C15B C17B 100.1(6) . . ?
C17B C15B C17B 142.6(16) 6_455 . ?
C16B C15B C6 117.0(13) . . ?
C17B C15B C6 99.2(6) . . ?
C15B C16B H164 109.5 . . ?
C15B C16B H165 109.5 . . ?
H164 C16B H165 109.5 . . ?
C15B C16B H166 109.5 . . ?
H164 C16B H166 109.5 . . ?
H165 C16B H166 109.5 . . ?
C15B C17B H174 109.5 . . ?
C15B C17B H175 109.5 . . ?
H174 C17B H175 109.5 . . ?
C15B C17B H176 109.5 . . ?
H174 C17B H176 109.5 . . ?
H175 C17B H176 109.5 . . ?
C32 S31 C30 88.4(2) . . ?
N21 N21 C22 121.23(15) 8 . ?
C30 N34 C33 112.1(4) . . ?
N21 C22 C23 121.3(2) . . ?
N21 C22 C30 112.0(3) . . ?
C23 C22 C30 126.6(3) . . ?
C22 C23 C23 117.48(16) . 8 ?
C22 C23 C24 133.9(3) . . ?
C23 C23 C24 108.61(17) 8 . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 C23 136.5(3) . . ?
C29 C24 C23 104.8(3) . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 C35A 116.1(4) . . ?
C25 C26 C35A 122.8(5) . . ?
C27 C26 C35B 127.2(4) . . ?
C25 C26 C35B 111.3(5) . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 116.8(3) . . ?
C27 C28 C27 126.3(5) 8 . ?
C28 C29 C24 123.38(19) . . ?
C24 C29 C24 113.2(4) 8 . ?
N34 C30 C22 129.4(3) . . ?
N34 C30 S31 113.3(3) . . ?
C22 C30 S31 117.2(3) . . ?
C33 C32 S31 110.5(3) . . ?
C33 C32 H32 124.8 . . ?
S31 C32 H32 124.8 . . ?
C32 C33 N34 115.7(4) . . ?
C32 C33 H33 122.2 . . ?
N34 C33 H33 122.2 . . ?
C36A C35A C37A 110.2(7) . . ?
C36A C35A C38A 106.6(5) . . ?
C37A C35A C38A 114.7(6) . . ?
C36A C35A C26 104.0(5) . . ?
C37A C35A C26 107.0(4) . . ?
C38A C35A C26 113.8(6) . . ?
C38B C35B C37B 113.3(7) . . ?
C38B C35B C36B 105.1(6) . . ?
C37B C35B C36B 108.1(7) . . ?
C38B C35B C26 103.4(6) . . ?
C37B C35B C26 118.1(6) . . ?
C36B C35B C26 107.9(6) . . ?
C35B C36B H364 109.5 . . ?
C35B C36B H365 109.5 . . ?
H364 C36B H365 109.5 . . ?
C35B C36B H366 109.5 . . ?
H364 C36B H366 109.5 . . ?
H365 C36B H366 109.5 . . ?
C35B C37B H374 109.5 . . ?
C35B C37B H375 109.5 . . ?
H374 C37B H375 109.5 . . ?
C35B C37B H376 109.5 . . ?
H374 C37B H376 109.5 . . ?
H375 C37B H376 109.5 . . ?
C35B C38B H384 109.5 . . ?
C35B C38B H385 109.5 . . ?
H384 C38B H385 109.5 . . ?
C35B C38B H386 109.5 . . ?
H384 C38B H386 109.5 . . ?
H385 C38B H386 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N1 C2 C3 -0.003(2) 3_675 . . . ?
N1 N1 C2 C10 179.997(1) 3_675 . . . ?
N1 C2 C3 C3 -0.003(2) . . . 3_675 ?
C10 C2 C3 C3 180.0 . . . 3_675 ?
N1 C2 C3 C4 180.001(1) . . . . ?
C10 C2 C3 C4 0.001(3) . . . . ?
C2 C3 C4 C5 -0.002(3) . . . . ?
C3 C3 C4 C5 180.002(1) 3_675 . . . ?
C2 C3 C4 C9 179.999(3) . . . . ?
C3 C3 C4 C9 0.003(1) 3_675 . . . ?
C9 C4 C5 C6 -0.001(1) . . . . ?
C3 C4 C5 C6 180.001(2) . . . . ?
C4 C5 C6 C7 0.001(2) . . . . ?
C4 C5 C6 C15A 180.000(1) . . . . ?
C4 C5 C6 C15B 179.999(2) . . . . ?
C5 C6 C7 C8 -0.001(2) . . . . ?
C15A C6 C7 C8 180.000(1) . . . . ?
C15B C6 C7 C8 180.000(1) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C6 C7 C8 C7 180.0 . . . 3_675 ?
C7 C8 C9 C4 179.998(1) 3_675 . . . ?
C7 C8 C9 C4 0.000(2) . . . . ?
C7 C8 C9 C4 0.000(1) 3_675 . . 3_675 ?
C7 C8 C9 C4 180.0 . . . 3_675 ?
C5 C4 C9 C8 0.001(2) . . . . ?
C3 C4 C9 C8 180.000(1) . . . . ?
C5 C4 C9 C4 179.999(1) . . . 3_675 ?
C3 C4 C9 C4 -0.002(2) . . . 3_675 ?
C13 N14 C10 C2 180.000(1) . . . . ?
C13 N14 C10 S11 0.0 . . . . ?
N1 C2 C10 N14 180.0 . . . . ?
C3 C2 C10 N14 0.000(1) . . . . ?
N1 C2 C10 S11 0.000(1) . . . . ?
C3 C2 C10 S11 180.0 . . . . ?
C12 S11 C10 N14 0.0 . . . . ?
C12 S11 C10 C2 180.0 . . . . ?
C10 S11 C12 C13 0.000(1) . . . . ?
S11 C12 C13 N14 0.001(2) . . . . ?
C10 N14 C13 C12 0.000(1) . . . . ?
C7 C6 C15A C17A -116.2(6) . . . 6_455 ?
C5 C6 C15A C17A 63.8(6) . . . 6_455 ?
C7 C6 C15A C17A 116.2(6) . . . . ?
C5 C6 C15A C17A -63.8(6) . . . . ?
C7 C6 C15A C16A 0.001(2) . . . . ?
C5 C6 C15A C16A 180.001(2) . . . . ?
C7 C6 C15B C16B -0.001(3) . . . . ?
C5 C6 C15B C16B 180.000(3) . . . . ?
C7 C6 C15B C17B -106.3(9) . . . 6_455 ?
C5 C6 C15B C17B 73.7(9) . . . 6_455 ?
C7 C6 C15B C17B 106.3(9) . . . . ?
C5 C6 C15B C17B -73.7(9) . . . . ?
N21 N21 C22 C23 0.2(3) 8 . . . ?
N21 N21 C22 C30 178.93(14) 8 . . . ?
N21 C22 C23 C23 -0.2(3) . . . 8 ?
C30 C22 C23 C23 -178.72(19) . . . 8 ?
N21 C22 C23 C24 177.3(2) . . . . ?
C30 C22 C23 C24 -1.1(5) . . . . ?
C22 C23 C24 C25 2.1(5) . . . . ?
C23 C23 C24 C25 179.8(3) 8 . . . ?
C22 C23 C24 C29 -178.2(3) . . . . ?
C23 C23 C24 C29 -0.5(2) 8 . . . ?
C29 C24 C25 C26 2.1(4) . . . . ?
C23 C24 C25 C26 -178.3(3) . . . . ?
C24 C25 C26 C27 -2.3(5) . . . . ?
C24 C25 C26 C35A 176.6(4) . . . . ?
C24 C25 C26 C35B -176.1(4) . . . . ?
C25 C26 C27 C28 2.0(6) . . . . ?
C35A C26 C27 C28 -177.0(4) . . . . ?
C35B C26 C27 C28 174.7(5) . . . . ?
C26 C27 C28 C29 -1.4(6) . . . . ?
C26 C27 C28 C27 178.6(3) . . . 8 ?
C27 C28 C29 C24 -1.3(7) 8 . . 8 ?
C27 C28 C29 C24 178.8(3) . . . 8 ?
C27 C28 C29 C24 -178.8(3) 8 . . . ?
C27 C28 C29 C24 1.3(7) . . . . ?
C25 C24 C29 C28 -1.7(6) . . . . ?
C23 C24 C29 C28 178.6(4) . . . . ?
C25 C24 C29 C24 -179.4(2) . . . 8 ?
C23 C24 C29 C24 0.9(4) . . . 8 ?
C33 N34 C30 C22 179.1(3) . . . . ?
C33 N34 C30 S31 -0.8(3) . . . . ?
N21 C22 C30 N34 -178.3(3) . . . . ?
C23 C22 C30 N34 0.3(5) . . . . ?
N21 C22 C30 S31 1.5(3) . . . . ?
C23 C22 C30 S31 -179.9(2) . . . . ?
C32 S31 C30 N34 0.7(2) . . . . ?
C32 S31 C30 C22 -179.2(2) . . . . ?
C30 S31 C32 C33 -0.5(3) . . . . ?
S31 C32 C33 N34 0.1(4) . . . . ?
C30 N34 C33 C32 0.4(4) . . . . ?
C27 C26 C35A C36A -113.4(6) . . . . ?
C25 C26 C35A C36A 67.7(7) . . . . ?
C27 C26 C35A C37A 129.9(6) . . . . ?
C25 C26 C35A C37A -49.0(7) . . . . ?
C27 C26 C35A C38A 2.2(7) . . . . ?
C25 C26 C35A C38A -176.7(5) . . . . ?
C27 C26 C35B C38B 47.1(7) . . . . ?
C25 C26 C35B C38B -139.6(6) . . . . ?
C27 C26 C35B C37B 173.1(6) . . . . ?
C25 C26 C35B C37B -13.6(7) . . . . ?
C27 C26 C35B C36B -64.0(8) . . . . ?
C25 C26 C35B C36B 109.3(7) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974465'
#######################################################################
#
#                 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_I
# SG1009

# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.946
RESPONSE: Crystals have large mosaic spread.  Some high angle reflections 
not integrated.
;
_vrf_PLAT220_I                   
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.1 Ratio
RESPONSE: Disordered t-Bu groups have larger Uij than atoms at the core of 
the cations, so the spread of Uij values is large.
;
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1 Check
RESPONSE: H-atoms on the solvent water moilecules could not be located.
;
_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 163 Ang3
RESPONSE: Voids contain diffuse solvent that could not be seen clearly 
in any difference maps.  Largest peak only 0.8 eA-3.  SQUEEZE found
about 40 e/cell in the voids, but did not improve the refinement results 
at all, so was not used.
;
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 26 Why ?
RESPONSE: Large c-axis means these reflections have very low theta and
these low angle reflections are hidden behind beamstop.
;
_vrf_PLAT934_I                   
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 3 Check
RESPONSE: May be a consequence of the disorder or unmodelled diffuse
solvent.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             10-06-21

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C120 H112 Cu4 N24 4+, 4(F6 P -), 2.17(H2 O)'
_chemical_formula_sum            'C120 H116.33 Cu4 F24 N24 O2.17 P4'
_chemical_formula_weight         2763.46
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 480 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 465 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cu Cu 16 0.3201 1.2651
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 96 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 96 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 9 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 16 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1         '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   12.4516(4)
_cell_length_b                   23.6077(8)
_cell_length_c                   42.9503(15)
_cell_angle_alpha                99.3440(9)
_cell_angle_beta                 94.2548(10)
_cell_angle_gamma                94.4011(10)
_cell_volume                     12372.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    411189
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5654.76
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.884

_exptl_special_details           
;
Solvent used: acetone / MeOH / MeCN
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 1.019(1)
Frames collected: 1969
Seconds exposure per frame: 120
Degrees rotation per frame: 0.6
Crystal-Detector distance (mm): 70.0
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            149307
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.02
_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.946
_reflns_number_total             41319
_reflns_number_gt                24116
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'

_refine_special_details          
; 
The asymmetric unit contains two tetranuclear cations, eight anions, four 
sites fully occupied by what appears to be water molecules and one site 
approximately one-third occupied by a water molecule.  Three t-butyl groups 
in one cation and one in the other are disordered.  Two sets of positions 
were defined for the atoms of each disordered butyl group and the site 
occupation factors of the major conformations of these groups refined 
to 0.660(7), 0.675(8), 0.571(11) and 0.817(19).  Some of the anions also 
show disorder and the disorder was modelled for two of the anions, although 
slight disorder may be present for two or three more of the anions.  
Three orientations of F-atoms were refined for one anion and two 
orientations for the other.  Similarity restraints were applied to 
the chemically equivalent bond lengths and angles involving all disordered 
C-atoms and F-atoms, including restraints on C...C and F...F distances. 
Neighbouring atoms within and between each conformation of the 
disordered groups were restrained to have similar atomic displacement 
parameters.

The H-atoms of the water molecules were not included in the model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+45.4184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom & difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         41317
_refine_ls_number_parameters     3551
_refine_ls_number_restraints     2062
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.099

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
Cu1 Cu 0.18724(7) 0.28515(4) 0.257755(17) 0.0363(2) Uani 1 1 d . . .
Cu2 Cu 0.41873(7) 0.22486(4) 0.242325(17) 0.0370(2) Uani 1 1 d . . .
Cu3 Cu 0.30999(7) 0.09764(4) 0.259472(17) 0.0375(2) Uani 1 1 d . . .
Cu4 Cu 0.05822(7) 0.14893(4) 0.253828(17) 0.0350(2) Uani 1 1 d . . .
N1 N 0.2191(4) 0.2594(2) 0.21345(11) 0.0301(13) Uani 1 1 d . . .
N2 N 0.3017(4) 0.2284(2) 0.20772(11) 0.0315(13) Uani 1 1 d . . .
N3 N 0.4220(4) 0.2092(2) 0.28689(11) 0.0315(13) Uani 1 1 d . . .
N4 N 0.3680(4) 0.1624(2) 0.29352(11) 0.0328(13) Uani 1 1 d . . .
N5 N 0.2194(4) 0.0874(2) 0.21846(11) 0.0306(13) Uani 1 1 d . . .
N6 N 0.1332(4) 0.1167(2) 0.21553(11) 0.0293(12) Uani 1 1 d . . .
N7 N 0.1123(4) 0.1988(2) 0.29504(11) 0.0302(13) Uani 1 1 d . . .
N8 N 0.1707(4) 0.2490(2) 0.29619(11) 0.0318(13) Uani 1 1 d . . .
N9 N 0.2733(4) 0.3461(2) 0.29055(12) 0.0342(13) Uani 1 1 d . . .
N10 N 0.3367(4) 0.3643(2) 0.34533(12) 0.0353(14) Uani 1 1 d . . .
N11 N -0.0036(4) 0.0995(2) 0.28469(11) 0.0316(13) Uani 1 1 d . . .
N12 N 0.0076(4) 0.0971(2) 0.34013(12) 0.0355(14) Uani 1 1 d . . .
N13 N -0.0431(4) 0.1684(2) 0.21885(11) 0.0318(13) Uani 1 1 d . . .
N14 N -0.0600(4) 0.1675(2) 0.16332(11) 0.0352(14) Uani 1 1 d . . .
N15 N 0.4022(4) 0.0464(2) 0.23129(11) 0.0303(13) Uani 1 1 d . . .
N16 N 0.3809(5) -0.0176(3) 0.18234(13) 0.0482(16) Uani 1 1 d . . .
N17 N 0.2637(4) 0.0655(2) 0.29811(12) 0.0331(13) Uani 1 1 d . . .
N18 N 0.2990(5) 0.0830(2) 0.35428(12) 0.0384(14) Uani 1 1 d . . .
N19 N 0.5124(4) 0.2961(2) 0.26559(11) 0.0333(13) Uani 1 1 d . . .
N20 N 0.6070(4) 0.3336(2) 0.31578(12) 0.0380(14) Uani 1 1 d . . .
N21 N 0.4750(4) 0.1743(2) 0.20553(11) 0.0342(13) Uani 1 1 d . . .
N22 N 0.4309(4) 0.1361(2) 0.15086(12) 0.0367(14) Uani 1 1 d . . .
N23 N 0.0584(4) 0.3116(2) 0.23432(11) 0.0359(14) Uani 1 1 d . . .
N24 N -0.0095(4) 0.3225(2) 0.18280(12) 0.0352(14) Uani 1 1 d . . .
C1 C 0.2011(5) 0.2839(3) 0.32429(14) 0.0280(15) Uani 1 1 d . . .
C2 C 0.2743(5) 0.3347(3) 0.32054(14) 0.0327(16) Uani 1 1 d . . .
C3 C 0.3355(6) 0.3923(3) 0.28589(16) 0.0401(18) Uani 1 1 d . . .
H3 H 0.3350 0.4023 0.2653 0.048 Uiso 1 1 calc R . .
C4 C 0.4006(6) 0.4258(3) 0.31077(16) 0.0430(18) Uani 1 1 d . . .
H4 H 0.4448 0.4587 0.3078 0.052 Uiso 1 1 calc R . .
C5 C 0.3984(6) 0.4092(3) 0.33989(16) 0.0390(17) Uani 1 1 d . . .
H5 H 0.4437 0.4311 0.3571 0.047 Uiso 1 1 calc R . .
C6 C 0.1614(5) 0.2720(3) 0.35258(13) 0.0266(15) Uani 1 1 d . . .
C7 C 0.0892(5) 0.2208(3) 0.35035(13) 0.0296(15) Uani 1 1 d . . .
C8 C 0.0744(5) 0.1830(3) 0.32146(13) 0.0292(15) Uani 1 1 d . . .
C9 C 0.0218(5) 0.1232(3) 0.31560(14) 0.0300(15) Uani 1 1 d . . .
C10 C -0.0518(5) 0.0454(3) 0.27894(16) 0.0367(17) Uani 1 1 d . . .
H10 H -0.0725 0.0274 0.2577 0.044 Uiso 1 1 calc R . .
C11 C -0.0718(5) 0.0157(3) 0.30320(15) 0.0377(17) Uani 1 1 d . . .
H11 H -0.1070 -0.0223 0.2991 0.045 Uiso 1 1 calc R . .
C12 C -0.0395(5) 0.0425(3) 0.33350(16) 0.0407(18) Uani 1 1 d . . .
H12 H -0.0506 0.0221 0.3505 0.049 Uiso 1 1 calc R . .
C13 C 0.0397(5) 0.2226(3) 0.38062(13) 0.0299(15) Uani 1 1 d . . .
C14 C 0.0912(5) 0.2724(3) 0.40036(14) 0.0332(16) Uani 1 1 d . . .
C15 C 0.1673(5) 0.3031(3) 0.38545(14) 0.0309(16) Uani 1 1 d . . .
C16 C 0.2213(5) 0.3531(3) 0.40227(14) 0.0356(17) Uani 1 1 d . . .
H16 H 0.2743 0.3740 0.3928 0.043 Uiso 1 1 calc R . .
C17 C 0.1978(6) 0.3734(3) 0.43375(15) 0.0401(18) Uani 1 1 d . . .
C18 C 0.1195(6) 0.3432(3) 0.44726(14) 0.0410(18) Uani 1 1 d . . .
H18 H 0.1032 0.3576 0.4682 0.049 Uiso 1 1 calc R . .
C19 C 0.0626(6) 0.2911(3) 0.43085(14) 0.0380(17) Uani 1 1 d . . .
C20 C -0.0213(6) 0.2580(3) 0.44166(15) 0.0416(18) Uani 1 1 d . . .
H20 H -0.0417 0.2696 0.4625 0.050 Uiso 1 1 calc R . .
C21 C -0.0752(6) 0.2092(3) 0.42307(14) 0.0369(17) Uani 1 1 d . . .
C22 C -0.0431(5) 0.1921(3) 0.39180(14) 0.0354(17) Uani 1 1 d . . .
H22 H -0.0798 0.1590 0.3786 0.043 Uiso 1 1 calc R . .
C23 C -0.1697(6) 0.1755(3) 0.43438(16) 0.049(2) Uani 1 1 d . . .
C24 C -0.1693(7) 0.1110(3) 0.42343(19) 0.065(2) Uani 1 1 d . . .
H241 H -0.1803 0.1024 0.4003 0.097 Uiso 1 1 calc R . .
H242 H -0.2277 0.0906 0.4325 0.097 Uiso 1 1 calc R . .
H243 H -0.0997 0.0985 0.4305 0.097 Uiso 1 1 calc R . .
C25 C -0.2758(7) 0.1945(4) 0.4208(2) 0.083(3) Uani 1 1 d . . .
H251 H -0.2794 0.1870 0.3976 0.125 Uiso 1 1 calc R . .
H252 H -0.2788 0.2358 0.4282 0.125 Uiso 1 1 calc R . .
H253 H -0.3370 0.1728 0.4279 0.125 Uiso 1 1 calc R . .
C26 C -0.1662(9) 0.1867(5) 0.47063(18) 0.101(4) Uani 1 1 d . . .
H261 H -0.2283 0.1651 0.4773 0.152 Uiso 1 1 calc R . .
H262 H -0.1689 0.2280 0.4782 0.152 Uiso 1 1 calc R . .
H263 H -0.0991 0.1742 0.4796 0.152 Uiso 1 1 calc R . .
C27 C 0.2542(6) 0.4303(3) 0.45238(16) 0.047(2) Uani 1 1 d . . .
C28 C 0.1706(7) 0.4729(3) 0.46015(19) 0.068(3) Uani 1 1 d . . .
H281 H 0.1341 0.4806 0.4404 0.102 Uiso 1 1 calc R . .
H282 H 0.2066 0.5090 0.4723 0.102 Uiso 1 1 calc R . .
H283 H 0.1173 0.4567 0.4727 0.102 Uiso 1 1 calc R . .
C29 C 0.3386(8) 0.4576(4) 0.43355(18) 0.073(3) Uani 1 1 d . . .
H291 H 0.3029 0.4659 0.4139 0.109 Uiso 1 1 calc R . .
H292 H 0.3936 0.4308 0.4285 0.109 Uiso 1 1 calc R . .
H293 H 0.3730 0.4935 0.4463 0.109 Uiso 1 1 calc R . .
C30 C 0.3129(7) 0.4184(4) 0.48337(17) 0.067(2) Uani 1 1 d . . .
H301 H 0.3479 0.4547 0.4956 0.100 Uiso 1 1 calc R . .
H302 H 0.3678 0.3915 0.4782 0.100 Uiso 1 1 calc R . .
H303 H 0.2604 0.4015 0.4959 0.100 Uiso 1 1 calc R . .
C31 C -0.0132(5) 0.1525(3) 0.18925(13) 0.0273(15) Uani 1 1 d . . .
C32 C -0.1447(5) 0.1979(3) 0.16690(16) 0.0372(17) Uani 1 1 d . . .
H32 H -0.1789 0.2097 0.1488 0.045 Uiso 1 1 calc R . .
C33 C -0.1855(5) 0.2132(3) 0.19586(15) 0.0388(17) Uani 1 1 d . . .
H33 H -0.2493 0.2327 0.1977 0.047 Uiso 1 1 calc R . .
C34 C -0.1290(5) 0.1989(3) 0.22192(15) 0.0366(17) Uani 1 1 d . . .
H34 H -0.1516 0.2108 0.2424 0.044 Uiso 1 1 calc R . .
C35 C 0.0789(5) 0.1161(3) 0.18684(13) 0.0270(15) Uani 1 1 d . . .
C36 C 0.1122(5) 0.0841(3) 0.15922(13) 0.0287(15) Uani 1 1 d . . .
C37 C 0.2061(5) 0.0527(3) 0.16251(13) 0.0303(15) Uani 1 1 d . . .
C38 C 0.2563(5) 0.0555(3) 0.19315(14) 0.0297(15) Uani 1 1 d . . .
C39 C 0.3518(5) 0.0259(3) 0.20229(15) 0.0315(16) Uani 1 1 d . . .
C40 C 0.4950(5) 0.0236(3) 0.23851(15) 0.0387(17) Uani 1 1 d . . .
H40 H 0.5348 0.0379 0.2583 0.046 Uiso 1 1 calc R . .
C41 C 0.5336(6) -0.0191(3) 0.21840(16) 0.0437(19) Uani 1 1 d . . .
H41 H 0.6006 -0.0336 0.2235 0.052 Uiso 1 1 calc R . .
C42 C 0.4721(6) -0.0404(3) 0.19049(16) 0.051(2) Uani 1 1 d . . .
H42 H 0.4947 -0.0721 0.1767 0.061 Uiso 1 1 calc R . .
C43 C 0.2297(5) 0.0245(3) 0.13071(13) 0.0297(15) Uani 1 1 d . . .
C44 C 0.1461(5) 0.0385(3) 0.11012(13) 0.0322(16) Uani 1 1 d . . .
C45 C 0.0709(5) 0.0718(3) 0.12572(13) 0.0314(16) Uani 1 1 d . . .
C46 C -0.0203(5) 0.0822(3) 0.10805(14) 0.0369(17) Uani 1 1 d . . .
H46 H -0.0725 0.1042 0.1181 0.044 Uiso 1 1 calc R . .
C47 C -0.0377(5) 0.0603(3) 0.07495(14) 0.0395(18) Uani 1 1 d . A .
C48 C 0.0409(6) 0.0300(3) 0.06026(14) 0.0421(19) Uani 1 1 d . . .
H48 H 0.0311 0.0169 0.0380 0.051 Uiso 1 1 calc R . .
C49 C 0.1358(5) 0.0179(3) 0.07760(14) 0.0375(17) Uani 1 1 d . . .
C50 C 0.2166(6) -0.0161(3) 0.06520(15) 0.0437(19) Uani 1 1 d . . .
H50 H 0.2136 -0.0293 0.0430 0.052 Uiso 1 1 calc R . .
C51 C 0.2997(5) -0.0304(3) 0.08474(14) 0.0391(18) Uani 1 1 d . . .
C52 C 0.3048(5) -0.0100(3) 0.11779(15) 0.0389(17) Uani 1 1 d . . .
H52 H 0.3612 -0.0204 0.1313 0.047 Uiso 1 1 calc R . .
C53 C 0.3856(6) -0.0704(3) 0.07269(15) 0.0445(19) Uani 1 1 d . . .
C54 C 0.3755(7) -0.0859(4) 0.03648(17) 0.081(3) Uani 1 1 d . . .
H541 H 0.3040 -0.1060 0.0292 0.122 Uiso 1 1 calc R . .
H542 H 0.4316 -0.1110 0.0298 0.122 Uiso 1 1 calc R . .
H543 H 0.3844 -0.0506 0.0273 0.122 Uiso 1 1 calc R . .
C55 C 0.5004(6) -0.0413(4) 0.08340(18) 0.058(2) Uani 1 1 d . . .
H551 H 0.5113 -0.0061 0.0742 0.087 Uiso 1 1 calc R . .
H552 H 0.5538 -0.0678 0.0762 0.087 Uiso 1 1 calc R . .
H553 H 0.5092 -0.0316 0.1066 0.087 Uiso 1 1 calc R . .
C56 C 0.3727(6) -0.1264(3) 0.08685(19) 0.059(2) Uani 1 1 d . . .
H561 H 0.3797 -0.1169 0.1100 0.088 Uiso 1 1 calc R . .
H562 H 0.4288 -0.1513 0.0799 0.088 Uiso 1 1 calc R . .
H563 H 0.3012 -0.1466 0.0796 0.088 Uiso 1 1 calc R . .
C57 C -0.1427(6) 0.0695(3) 0.05619(15) 0.049(2) Uani 1 1 d D . .
C58A C -0.1127(9) 0.1031(6) 0.0297(3) 0.072(3) Uani 0.660(7) 1 d PDU A 1
H581 H -0.0760 0.1409 0.0391 0.108 Uiso 0.660(7) 1 calc PR A 1
H582 H -0.1785 0.1084 0.0169 0.108 Uiso 0.660(7) 1 calc PR A 1
H583 H -0.0644 0.0815 0.0162 0.108 Uiso 0.660(7) 1 calc PR A 1
C59A C -0.2004(10) 0.0108(4) 0.0405(3) 0.077(4) Uani 0.660(7) 1 d PDU A 1
H591 H -0.1518 -0.0105 0.0270 0.115 Uiso 0.660(7) 1 calc PR A 1
H592 H -0.2655 0.0168 0.0276 0.115 Uiso 0.660(7) 1 calc PR A 1
H593 H -0.2209 -0.0113 0.0569 0.115 Uiso 0.660(7) 1 calc PR A 1
C60A C -0.2177(10) 0.1060(7) 0.0762(3) 0.083(4) Uani 0.660(7) 1 d PDU A 1
H601 H -0.2394 0.0863 0.0934 0.125 Uiso 0.660(7) 1 calc PR A 1
H602 H -0.2821 0.1115 0.0628 0.125 Uiso 0.660(7) 1 calc PR A 1
H603 H -0.1794 0.1437 0.0851 0.125 Uiso 0.660(7) 1 calc PR A 1
C58B C -0.1566(18) 0.1342(4) 0.0599(5) 0.078(5) Uani 0.340(7) 1 d PDU A 2
H584 H -0.1651 0.1493 0.0822 0.117 Uiso 0.340(7) 1 calc PR A 2
H585 H -0.2209 0.1403 0.0467 0.117 Uiso 0.340(7) 1 calc PR A 2
H586 H -0.0927 0.1544 0.0533 0.117 Uiso 0.340(7) 1 calc PR A 2
C59B C -0.1529(17) 0.0441(10) 0.0208(2) 0.074(4) Uani 0.340(7) 1 d PDU A 2
H594 H -0.0986 0.0643 0.0102 0.110 Uiso 0.340(7) 1 calc PR A 2
H595 H -0.2254 0.0487 0.0115 0.110 Uiso 0.340(7) 1 calc PR A 2
H596 H -0.1414 0.0031 0.0181 0.110 Uiso 0.340(7) 1 calc PR A 2
C60B C -0.2324(13) 0.0428(11) 0.0735(5) 0.081(5) Uani 0.340(7) 1 d PDU A 2
H604 H -0.2245 0.0016 0.0726 0.121 Uiso 0.340(7) 1 calc PR A 2
H605 H -0.3032 0.0478 0.0632 0.121 Uiso 0.340(7) 1 calc PR A 2
H606 H -0.2266 0.0619 0.0956 0.121 Uiso 0.340(7) 1 calc PR A 2
C61 C 0.3028(5) 0.0991(3) 0.32620(13) 0.0284(15) Uani 1 1 d . . .
C62 C 0.2495(6) 0.0307(3) 0.35487(17) 0.0471(19) Uani 1 1 d . . .
H62 H 0.2460 0.0181 0.3747 0.057 Uiso 1 1 calc R . .
C63 C 0.2033(5) -0.0056(3) 0.32794(16) 0.0425(18) Uani 1 1 d . . .
H63 H 0.1665 -0.0420 0.3288 0.051 Uiso 1 1 calc R . .
C64 C 0.2136(5) 0.0140(3) 0.29968(16) 0.0386(17) Uani 1 1 d . . .
H64 H 0.1841 -0.0100 0.2806 0.046 Uiso 1 1 calc R . .
C65 C 0.3564(5) 0.1561(3) 0.32386(13) 0.0273(15) Uani 1 1 d . . .
C66 C 0.3987(5) 0.1996(3) 0.34896(13) 0.0295(15) Uani 1 1 d . . .
C67 C 0.4698(5) 0.2456(3) 0.34222(14) 0.0302(16) Uani 1 1 d . . .
C68 C 0.4769(5) 0.2489(3) 0.30992(14) 0.0283(15) Uani 1 1 d . . .
C69 C 0.5363(5) 0.2956(3) 0.29697(14) 0.0308(16) Uani 1 1 d . . .
C70 C 0.5622(6) 0.3397(3) 0.25369(16) 0.0409(18) Uani 1 1 d . . .
H70 H 0.5478 0.3416 0.2319 0.049 Uiso 1 1 calc R . .
C71 C 0.6322(6) 0.3810(3) 0.27194(15) 0.0419(18) Uani 1 1 d . . .
H71 H 0.6641 0.4124 0.2635 0.050 Uiso 1 1 calc R . .
C72 C 0.6552(6) 0.3758(3) 0.30310(16) 0.0436(18) Uani 1 1 d . . .
H72 H 0.7069 0.4030 0.3160 0.052 Uiso 1 1 calc R . .
C73 C 0.5129(5) 0.2821(3) 0.37285(14) 0.0300(15) Uani 1 1 d . . .
C74 C 0.4565(5) 0.2586(3) 0.39600(14) 0.0309(16) Uani 1 1 d . . .
C75 C 0.3874(5) 0.2091(3) 0.38344(13) 0.0306(16) Uani 1 1 d . . .
C76 C 0.3264(5) 0.1839(3) 0.40399(14) 0.0336(16) Uani 1 1 d . . .
H76 H 0.2765 0.1515 0.3959 0.040 Uiso 1 1 calc R . .
C77 C 0.3370(5) 0.2055(3) 0.43689(14) 0.0359(17) Uani 1 1 d . . .
C78 C 0.4080(6) 0.2538(3) 0.44805(15) 0.0414(18) Uani 1 1 d . . .
H78 H 0.4148 0.2686 0.4701 0.050 Uiso 1 1 calc R . .
C79 C 0.4702(6) 0.2820(3) 0.42830(14) 0.0375(17) Uani 1 1 d . . .
C80 C 0.5471(6) 0.3304(3) 0.43741(15) 0.0409(18) Uani 1 1 d . . .
H80 H 0.5580 0.3479 0.4591 0.049 Uiso 1 1 calc R . .
C81 C 0.6065(6) 0.3528(3) 0.41576(15) 0.0378(17) Uani 1 1 d . . .
C82 C 0.5895(5) 0.3283(3) 0.38303(14) 0.0355(17) Uani 1 1 d . . .
H82 H 0.6309 0.3437 0.3681 0.043 Uiso 1 1 calc R . .
C83 C 0.6945(6) 0.4031(3) 0.42528(15) 0.0457(19) Uani 1 1 d . . .
C84 C 0.6751(7) 0.4509(3) 0.40607(19) 0.065(2) Uani 1 1 d . . .
H841 H 0.7327 0.4823 0.4122 0.097 Uiso 1 1 calc R . .
H842 H 0.6051 0.4655 0.4102 0.097 Uiso 1 1 calc R . .
H843 H 0.6751 0.4356 0.3834 0.097 Uiso 1 1 calc R . .
C85 C 0.6968(8) 0.4292(4) 0.46055(17) 0.076(3) Uani 1 1 d . . .
H851 H 0.7112 0.3995 0.4735 0.114 Uiso 1 1 calc R . .
H852 H 0.6268 0.4437 0.4649 0.114 Uiso 1 1 calc R . .
H853 H 0.7539 0.4610 0.4658 0.114 Uiso 1 1 calc R . .
C86 C 0.8047(6) 0.3808(4) 0.41915(19) 0.063(2) Uani 1 1 d . . .
H861 H 0.8160 0.3492 0.4309 0.095 Uiso 1 1 calc R . .
H862 H 0.8619 0.4121 0.4261 0.095 Uiso 1 1 calc R . .
H863 H 0.8065 0.3667 0.3965 0.095 Uiso 1 1 calc R . .
C87 C 0.2788(6) 0.1733(3) 0.46002(14) 0.0411(18) Uani 1 1 d . . .
C88 C 0.1814(6) 0.1324(4) 0.44320(16) 0.059(2) Uani 1 1 d . . .
H881 H 0.1343 0.1537 0.4310 0.088 Uiso 1 1 calc R . .
H882 H 0.1407 0.1167 0.4590 0.088 Uiso 1 1 calc R . .
H883 H 0.2075 0.1007 0.4289 0.088 Uiso 1 1 calc R . .
C89 C 0.3615(6) 0.1370(3) 0.47386(16) 0.052(2) Uani 1 1 d . . .
H891 H 0.3876 0.1105 0.4566 0.078 Uiso 1 1 calc R . .
H892 H 0.3272 0.1149 0.4885 0.078 Uiso 1 1 calc R . .
H893 H 0.4225 0.1626 0.4853 0.078 Uiso 1 1 calc R . .
C90 C 0.2367(6) 0.2151(3) 0.48665(16) 0.055(2) Uani 1 1 d . . .
H901 H 0.2981 0.2378 0.4997 0.082 Uiso 1 1 calc R . .
H902 H 0.1946 0.1932 0.4998 0.082 Uiso 1 1 calc R . .
H903 H 0.1907 0.2411 0.4774 0.082 Uiso 1 1 calc R . .
C91 C 0.4157(5) 0.1709(3) 0.17747(14) 0.0285(15) Uani 1 1 d . . .
C92 C 0.5166(6) 0.1059(3) 0.15192(17) 0.0456(19) Uani 1 1 d . . .
H92 H 0.5304 0.0810 0.1332 0.055 Uiso 1 1 calc R . .
C93 C 0.5866(6) 0.1085(3) 0.17863(16) 0.0455(19) Uani 1 1 d . . .
H93 H 0.6488 0.0876 0.1786 0.055 Uiso 1 1 calc R . .
C94 C 0.5605(5) 0.1435(3) 0.20540(15) 0.0352(17) Uani 1 1 d . . .
H94 H 0.6051 0.1457 0.2246 0.042 Uiso 1 1 calc R . .
C95 C 0.3219(5) 0.2064(3) 0.17760(14) 0.0287(15) Uani 1 1 d . . .
C96 C 0.2554(5) 0.2174(3) 0.15182(13) 0.0288(15) Uani 1 1 d . . .
C97 C 0.1648(5) 0.2504(3) 0.15784(14) 0.0309(16) Uani 1 1 d . . .
C98 C 0.1491(5) 0.2704(3) 0.18988(13) 0.0283(15) Uani 1 1 d . . .
C99 C 0.0602(5) 0.3036(3) 0.20254(14) 0.0296(15) Uani 1 1 d . . .
C100 C -0.0202(6) 0.3418(3) 0.24684(16) 0.0400(18) Uani 1 1 d . . .
H100 H -0.0232 0.3490 0.2692 0.048 Uiso 1 1 calc R . .
C101 C -0.0959(6) 0.3623(3) 0.22775(16) 0.0455(19) Uani 1 1 d . . .
H101 H -0.1521 0.3831 0.2365 0.055 Uiso 1 1 calc R . .
C102 C -0.0882(6) 0.3520(3) 0.19564(16) 0.0441(19) Uani 1 1 d . . .
H102 H -0.1399 0.3661 0.1821 0.053 Uiso 1 1 calc R . .
C103 C 0.1082(5) 0.2553(3) 0.12678(13) 0.0304(16) Uani 1 1 d . . .
C104 C 0.1691(5) 0.2253(3) 0.10405(14) 0.0350(17) Uani 1 1 d . . .
C105 C 0.2598(5) 0.2029(3) 0.11674(14) 0.0332(16) Uani 1 1 d . . .
C106 C 0.3315(5) 0.1795(3) 0.09646(14) 0.0342(16) Uani 1 1 d . . .
H106 H 0.3950 0.1654 0.1048 0.041 Uiso 1 1 calc R . .
C107 C 0.3118(5) 0.1762(3) 0.06323(14) 0.0375(17) Uani 1 1 d . C .
C108 C 0.2188(6) 0.1969(3) 0.05124(15) 0.0433(19) Uani 1 1 d . . .
H108 H 0.2041 0.1935 0.0290 0.052 Uiso 1 1 calc R . .
C109 C 0.1459(5) 0.2229(3) 0.07132(14) 0.0377(17) Uani 1 1 d . . .
C110 C 0.0551(5) 0.2504(3) 0.06172(15) 0.0423(19) Uani 1 1 d . . .
H110 H 0.0356 0.2480 0.0397 0.051 Uiso 1 1 calc R . .
C111 C -0.0060(5) 0.2804(3) 0.08296(15) 0.0403(18) Uani 1 1 d . B .
C112 C 0.0216(5) 0.2825(3) 0.11617(15) 0.0406(18) Uani 1 1 d . . .
H112 H -0.0203 0.3028 0.1311 0.049 Uiso 1 1 calc R . .
C113 C -0.0994(6) 0.3129(3) 0.07211(14) 0.050(2) Uani 1 1 d D . .
C314 C -0.0701(19) 0.3429(12) 0.0446(5) 0.098(5) Uani 0.325(8) 1 d PDU B 1
H314 H -0.0412 0.3155 0.0284 0.147 Uiso 0.325(8) 1 calc PR B 1
H315 H -0.0155 0.3753 0.0523 0.147 Uiso 0.325(8) 1 calc PR B 1
H316 H -0.1349 0.3574 0.0354 0.147 Uiso 0.325(8) 1 calc PR B 1
C315 C -0.1958(15) 0.2685(8) 0.0606(7) 0.101(5) Uani 0.325(8) 1 d PDU B 1
H317 H -0.2569 0.2880 0.0531 0.152 Uiso 0.325(8) 1 calc PR B 1
H318 H -0.2164 0.2492 0.0781 0.152 Uiso 0.325(8) 1 calc PR B 1
H319 H -0.1761 0.2399 0.0433 0.152 Uiso 0.325(8) 1 calc PR B 1
C316 C -0.138(2) 0.3569(10) 0.0980(4) 0.097(5) Uani 0.325(8) 1 d PDU B 1
H320 H -0.0756 0.3820 0.1091 0.146 Uiso 0.325(8) 1 calc PR B 1
H321 H -0.1741 0.3368 0.1131 0.146 Uiso 0.325(8) 1 calc PR B 1
H322 H -0.1885 0.3803 0.0885 0.146 Uiso 0.325(8) 1 calc PR B 1
C317 C -0.1333(13) 0.2967(8) 0.0368(2) 0.095(4) Uani 0.675(8) 1 d PDU B 2
H323 H -0.1597 0.2558 0.0318 0.143 Uiso 0.675(8) 1 calc PR B 2
H324 H -0.0710 0.3038 0.0248 0.143 Uiso 0.675(8) 1 calc PR B 2
H325 H -0.1909 0.3201 0.0310 0.143 Uiso 0.675(8) 1 calc PR B 2
C318 C -0.1972(9) 0.3036(8) 0.0905(3) 0.094(4) Uani 0.675(8) 1 d PDU B 2
H326 H -0.2503 0.3304 0.0861 0.142 Uiso 0.675(8) 1 calc PR B 2
H327 H -0.1744 0.3105 0.1132 0.142 Uiso 0.675(8) 1 calc PR B 2
H328 H -0.2298 0.2639 0.0841 0.142 Uiso 0.675(8) 1 calc PR B 2
C319 C -0.0615(11) 0.3769(5) 0.0799(4) 0.105(5) Uani 0.675(8) 1 d PDU B 2
H329 H -0.0060 0.3859 0.0660 0.158 Uiso 0.675(8) 1 calc PR B 2
H330 H -0.0313 0.3865 0.1020 0.158 Uiso 0.675(8) 1 calc PR B 2
H331 H -0.1230 0.3995 0.0767 0.158 Uiso 0.675(8) 1 calc PR B 2
C117 C 0.3947(6) 0.1520(3) 0.04117(14) 0.049(2) Uani 1 1 d D . .
C320 C 0.4966(10) 0.1950(6) 0.0480(4) 0.077(5) Uani 0.571(11) 1 d PDU C 1
H332 H 0.5481 0.1842 0.0324 0.115 Uiso 0.571(11) 1 calc PR C 1
H333 H 0.5300 0.1943 0.0693 0.115 Uiso 0.571(11) 1 calc PR C 1
H334 H 0.4764 0.2339 0.0467 0.115 Uiso 0.571(11) 1 calc PR C 1
C321 C 0.4255(16) 0.0931(6) 0.0478(4) 0.080(6) Uani 0.571(11) 1 d PDU C 1
H335 H 0.4826 0.0803 0.0345 0.120 Uiso 0.571(11) 1 calc PR C 1
H336 H 0.3619 0.0650 0.0430 0.120 Uiso 0.571(11) 1 calc PR C 1
H337 H 0.4517 0.0964 0.0702 0.120 Uiso 0.571(11) 1 calc PR C 1
C322 C 0.3586(13) 0.1482(9) 0.0058(2) 0.081(4) Uani 0.571(11) 1 d PDU C 1
H338 H 0.3433 0.1865 0.0016 0.122 Uiso 0.571(11) 1 calc PR C 1
H339 H 0.2931 0.1216 0.0002 0.122 Uiso 0.571(11) 1 calc PR C 1
H340 H 0.4163 0.1341 -0.0069 0.122 Uiso 0.571(11) 1 calc PR C 1
C323 C 0.4490(17) 0.1997(6) 0.0257(5) 0.079(5) Uani 0.429(11) 1 d PDU C 2
H341 H 0.4969 0.2261 0.0417 0.118 Uiso 0.429(11) 1 calc PR C 2
H342 H 0.3934 0.2211 0.0167 0.118 Uiso 0.429(11) 1 calc PR C 2
H343 H 0.4913 0.1824 0.0089 0.118 Uiso 0.429(11) 1 calc PR C 2
C324 C 0.4828(16) 0.1232(10) 0.0583(4) 0.081(7) Uani 0.429(11) 1 d PDU C 2
H344 H 0.5225 0.1003 0.0426 0.121 Uiso 0.429(11) 1 calc PR C 2
H345 H 0.4490 0.0979 0.0715 0.121 Uiso 0.429(11) 1 calc PR C 2
H346 H 0.5329 0.1529 0.0717 0.121 Uiso 0.429(11) 1 calc PR C 2
C325 C 0.3346(13) 0.1077(8) 0.0139(4) 0.072(6) Uani 0.429(11) 1 d PDU C 2
H347 H 0.2851 0.1272 0.0013 0.108 Uiso 0.429(11) 1 calc PR C 2
H348 H 0.2934 0.0779 0.0227 0.108 Uiso 0.429(11) 1 calc PR C 2
H349 H 0.3871 0.0899 0.0004 0.108 Uiso 0.429(11) 1 calc PR C 2
Cu5 Cu 0.28270(7) 0.80342(4) 0.250312(17) 0.0372(2) Uani 1 1 d . . .
Cu6 Cu 0.51170(7) 0.73354(4) 0.233798(18) 0.0400(2) Uani 1 1 d . . .
Cu7 Cu 0.37604(7) 0.61502(4) 0.248420(18) 0.0393(2) Uani 1 1 d . . .
Cu8 Cu 0.14237(7) 0.67784(4) 0.242201(17) 0.0380(2) Uani 1 1 d . . .
N25 N 0.3223(4) 0.7800(2) 0.20606(11) 0.0335(13) Uani 1 1 d . . .
N26 N 0.3986(4) 0.7436(2) 0.20011(12) 0.0355(14) Uani 1 1 d . . .
N27 N 0.4953(4) 0.7230(2) 0.27778(12) 0.0316(13) Uani 1 1 d . . .
N28 N 0.4350(4) 0.6771(2) 0.28350(11) 0.0332(13) Uani 1 1 d . . .
N29 N 0.2948(4) 0.6129(2) 0.20657(12) 0.0324(13) Uani 1 1 d . . .
N30 N 0.2099(4) 0.6438(2) 0.20397(11) 0.0322(13) Uani 1 1 d . . .
N31 N 0.1870(4) 0.7202(2) 0.28538(11) 0.0297(13) Uani 1 1 d . . .
N32 N 0.2510(4) 0.7693(2) 0.28892(11) 0.0307(13) Uani 1 1 d . . .
N33 N 0.3539(4) 0.8668(2) 0.28620(12) 0.0341(13) Uani 1 1 d . . .
N34 N 0.3943(4) 0.8877(2) 0.34198(12) 0.0365(14) Uani 1 1 d . . .
N35 N 0.0571(4) 0.6286(2) 0.26779(12) 0.0380(14) Uani 1 1 d . . .
N36 N 0.0216(5) 0.6224(2) 0.32089(13) 0.0404(14) Uani 1 1 d . . .
N37 N 0.0433(4) 0.7027(2) 0.20820(12) 0.0369(14) Uani 1 1 d . . .
N38 N 0.0175(4) 0.6966(2) 0.15225(12) 0.0403(15) Uani 1 1 d . . .
N39 N 0.4607(4) 0.5603(2) 0.22113(12) 0.0376(14) Uani 1 1 d . . .
N40 N 0.4694(4) 0.5160(2) 0.16789(12) 0.0391(14) Uani 1 1 d . . .
N41 N 0.3107(4) 0.5848(3) 0.28467(12) 0.0381(14) Uani 1 1 d . . .
N42 N 0.3032(5) 0.6075(3) 0.34044(12) 0.0405(15) Uani 1 1 d . . .
N43 N 0.6033(4) 0.8050(3) 0.25736(12) 0.0376(14) Uani 1 1 d . . .
N44 N 0.6343(4) 0.8605(2) 0.30929(12) 0.0351(14) Uani 1 1 d . . .
N45 N 0.5646(4) 0.6843(2) 0.19709(12) 0.0369(14) Uani 1 1 d . . .
N46 N 0.5222(5) 0.6499(2) 0.14192(12) 0.0418(15) Uani 1 1 d . . .
N47 N 0.1702(4) 0.8425(2) 0.22551(12) 0.0371(14) Uani 1 1 d . . .
N48 N 0.1450(5) 0.8710(3) 0.17497(13) 0.0558(18) Uani 1 1 d . . .
C121 C 0.2782(5) 0.8020(3) 0.31815(13) 0.0285(15) Uani 1 1 d . . .
C122 C 0.3458(5) 0.8549(3) 0.31596(14) 0.0296(15) Uani 1 1 d . . .
C123 C 0.4096(6) 0.9162(3) 0.28395(16) 0.0423(18) Uani 1 1 d . . .
H123 H 0.4149 0.9261 0.2635 0.051 Uiso 1 1 calc R . .
C124 C 0.4596(6) 0.9535(3) 0.30967(17) 0.0435(18) Uani 1 1 d . . .
H124 H 0.4978 0.9890 0.3077 0.052 Uiso 1 1 calc R . .
C125 C 0.4506(6) 0.9361(3) 0.33833(17) 0.0461(19) Uani 1 1 d . . .
H125 H 0.4866 0.9599 0.3567 0.055 Uiso 1 1 calc R . .
C126 C 0.2364(5) 0.7851(3) 0.34530(14) 0.0286(15) Uani 1 1 d . . .
C127 C 0.1610(5) 0.7343(3) 0.34062(13) 0.0254(15) Uani 1 1 d . . .
C128 C 0.1404(5) 0.7023(3) 0.31007(13) 0.0266(15) Uani 1 1 d . . .
C129 C 0.0693(5) 0.6479(3) 0.29961(14) 0.0337(16) Uani 1 1 d . . .
C130 C -0.0076(6) 0.5805(3) 0.25857(17) 0.051(2) Uani 1 1 d . . .
H130 H -0.0167 0.5649 0.2366 0.061 Uiso 1 1 calc R . .
C131 C -0.0618(6) 0.5520(3) 0.27877(17) 0.049(2) Uani 1 1 d . . .
H131 H -0.1095 0.5184 0.2713 0.059 Uiso 1 1 calc R . .
C132 C -0.0437(6) 0.5746(3) 0.31012(18) 0.050(2) Uani 1 1 d . . .
H132 H -0.0789 0.5555 0.3249 0.060 Uiso 1 1 calc R . .
C133 C 0.1186(5) 0.7297(3) 0.37159(14) 0.0320(16) Uani 1 1 d . . .
C134 C 0.1723(5) 0.7771(3) 0.39299(13) 0.0306(16) Uani 1 1 d . . .
C135 C 0.2457(5) 0.8113(3) 0.37917(13) 0.0283(15) Uani 1 1 d . . .
C136 C 0.3030(5) 0.8583(3) 0.39829(14) 0.0345(16) Uani 1 1 d . . .
H136 H 0.3547 0.8814 0.3895 0.041 Uiso 1 1 calc R . .
C137 C 0.2859(6) 0.8724(3) 0.43063(14) 0.0385(17) Uani 1 1 d . . .
C138 C 0.2103(6) 0.8383(3) 0.44309(15) 0.0437(19) Uani 1 1 d . . .
H138 H 0.1984 0.8482 0.4648 0.052 Uiso 1 1 calc R . .
C139 C 0.1508(6) 0.7898(3) 0.42500(15) 0.0392(18) Uani 1 1 d . . .
C140 C 0.0715(6) 0.7528(3) 0.43519(16) 0.049(2) Uani 1 1 d . . .
H140 H 0.0562 0.7598 0.4568 0.059 Uiso 1 1 calc R . .
C141 C 0.0152(6) 0.7069(3) 0.41499(16) 0.0466(19) Uani 1 1 d . . .
C142 C 0.0397(6) 0.6961(3) 0.38268(15) 0.0421(18) Uani 1 1 d . . .
H142 H 0.0006 0.6649 0.3685 0.051 Uiso 1 1 calc R . .
C143 C -0.0742(8) 0.6681(4) 0.42528(17) 0.066(3) Uani 1 1 d . . .
C144 C -0.0786(10) 0.6791(5) 0.4616(2) 0.130(5) Uani 1 1 d . . .
H350 H -0.1361 0.6530 0.4673 0.195 Uiso 1 1 calc R . .
H351 H -0.0933 0.7191 0.4686 0.195 Uiso 1 1 calc R . .
H352 H -0.0090 0.6721 0.4718 0.195 Uiso 1 1 calc R . .
C145 C -0.1824(8) 0.6825(4) 0.4099(3) 0.096(4) Uani 1 1 d . . .
H353 H -0.1814 0.6754 0.3868 0.144 Uiso 1 1 calc R . .
H354 H -0.1927 0.7231 0.4172 0.144 Uiso 1 1 calc R . .
H355 H -0.2419 0.6580 0.4159 0.144 Uiso 1 1 calc R . .
C146 C -0.0601(8) 0.6045(4) 0.41450(19) 0.079(3) Uani 1 1 d . . .
H356 H -0.0598 0.5967 0.3914 0.118 Uiso 1 1 calc R . .
H357 H -0.1199 0.5808 0.4209 0.118 Uiso 1 1 calc R . .
H358 H 0.0085 0.5952 0.4243 0.118 Uiso 1 1 calc R . .
C147 C 0.3482(6) 0.9253(3) 0.45202(15) 0.048(2) Uani 1 1 d . . .
C148 C 0.4126(8) 0.9061(4) 0.47930(19) 0.088(3) Uani 1 1 d . . .
H359 H 0.4538 0.9397 0.4925 0.132 Uiso 1 1 calc R . .
H360 H 0.4626 0.8785 0.4709 0.132 Uiso 1 1 calc R . .
H361 H 0.3630 0.8878 0.4921 0.132 Uiso 1 1 calc R . .
C149 C 0.4262(8) 0.9583(4) 0.43404(19) 0.082(3) Uani 1 1 d . . .
H362 H 0.3854 0.9725 0.4169 0.123 Uiso 1 1 calc R . .
H363 H 0.4783 0.9325 0.4250 0.123 Uiso 1 1 calc R . .
H364 H 0.4649 0.9909 0.4486 0.123 Uiso 1 1 calc R . .
C150 C 0.2682(8) 0.9666(4) 0.4655(2) 0.098(4) Uani 1 1 d . . .
H365 H 0.3079 1.0007 0.4786 0.147 Uiso 1 1 calc R . .
H366 H 0.2205 0.9472 0.4784 0.147 Uiso 1 1 calc R . .
H367 H 0.2249 0.9784 0.4480 0.147 Uiso 1 1 calc R . .
C151 C 0.0661(5) 0.6824(3) 0.17835(15) 0.0333(16) Uani 1 1 d . . .
C152 C -0.0607(6) 0.7324(3) 0.15663(16) 0.047(2) Uani 1 1 d . . .
H152 H -0.0966 0.7433 0.1385 0.056 Uiso 1 1 calc R . .
C153 C -0.0914(6) 0.7540(3) 0.18602(16) 0.047(2) Uani 1 1 d . . .
H153 H -0.1480 0.7788 0.1886 0.056 Uiso 1 1 calc R . .
C154 C -0.0357(6) 0.7379(3) 0.21151(16) 0.047(2) Uani 1 1 d . . .
H154 H -0.0540 0.7522 0.2322 0.056 Uiso 1 1 calc R . .
C155 C 0.1535(5) 0.6431(3) 0.17541(14) 0.0279(15) Uani 1 1 d . . .
C156 C 0.1774(5) 0.6052(3) 0.14856(13) 0.0295(15) Uani 1 1 d . . .
C157 C 0.2651(5) 0.5694(3) 0.15203(14) 0.0294(15) Uani 1 1 d . . .
C158 C 0.3247(5) 0.5767(3) 0.18146(14) 0.0292(15) Uani 1 1 d . . .
C159 C 0.4239(5) 0.5487(3) 0.19032(14) 0.0332(16) Uani 1 1 d . . .
C160 C 0.5482(6) 0.5349(3) 0.22960(16) 0.0443(19) Uani 1 1 d . . .
H160 H 0.5759 0.5416 0.2512 0.053 Uiso 1 1 calc R . .
C161 C 0.5986(6) 0.4999(3) 0.20814(16) 0.0436(19) Uani 1 1 d . . .
H161 H 0.6605 0.4820 0.2145 0.052 Uiso 1 1 calc R . .
C162 C 0.5574(6) 0.4912(3) 0.17704(17) 0.0439(19) Uani 1 1 d . . .
H162 H 0.5919 0.4672 0.1616 0.053 Uiso 1 1 calc R . .
C163 C 0.2634(5) 0.5275(3) 0.12218(14) 0.0345(16) Uani 1 1 d . . .
C164 C 0.1769(5) 0.5409(3) 0.10237(14) 0.0338(16) Uani 1 1 d . . .
C165 C 0.1234(5) 0.5875(3) 0.11612(14) 0.0327(16) Uani 1 1 d . . .
C166 C 0.0350(6) 0.6027(3) 0.09924(14) 0.0413(18) Uani 1 1 d . . .
H166 H -0.0007 0.6351 0.1078 0.050 Uiso 1 1 calc R . .
C167 C -0.0035(6) 0.5701(3) 0.06898(15) 0.046(2) Uani 1 1 d . . .
C168 C 0.0505(6) 0.5246(3) 0.05640(15) 0.049(2) Uani 1 1 d . . .
H168 H 0.0251 0.5036 0.0361 0.059 Uiso 1 1 calc R . .
C169 C 0.1431(6) 0.5080(3) 0.07264(14) 0.0409(18) Uani 1 1 d . . .
C170 C 0.2003(6) 0.4598(3) 0.06285(15) 0.050(2) Uani 1 1 d . . .
H170 H 0.1812 0.4372 0.0425 0.060 Uiso 1 1 calc R . .
C171 C 0.2838(6) 0.4444(3) 0.08219(14) 0.0385(18) Uani 1 1 d . . .
C172 C 0.3155(5) 0.4793(3) 0.11213(14) 0.0377(17) Uani 1 1 d . . .
H172 H 0.3732 0.4692 0.1253 0.045 Uiso 1 1 calc R . .
C173 C 0.3446(6) 0.3906(3) 0.07309(15) 0.0451(19) Uani 1 1 d . . .
C174 C 0.3023(7) 0.3577(4) 0.03999(16) 0.066(3) Uani 1 1 d . . .
H368 H 0.2245 0.3470 0.0395 0.098 Uiso 1 1 calc R . .
H369 H 0.3399 0.3227 0.0353 0.098 Uiso 1 1 calc R . .
H370 H 0.3155 0.3823 0.0241 0.098 Uiso 1 1 calc R . .
C175 C 0.3283(6) 0.3511(3) 0.09731(16) 0.050(2) Uani 1 1 d . . .
H371 H 0.3598 0.3707 0.1182 0.075 Uiso 1 1 calc R . .
H372 H 0.3638 0.3158 0.0912 0.075 Uiso 1 1 calc R . .
H373 H 0.2508 0.3411 0.0981 0.075 Uiso 1 1 calc R . .
C176 C 0.4656(6) 0.4087(4) 0.07282(18) 0.061(2) Uani 1 1 d . . .
H374 H 0.4756 0.4340 0.0571 0.091 Uiso 1 1 calc R . .
H375 H 0.5043 0.3743 0.0673 0.091 Uiso 1 1 calc R . .
H376 H 0.4941 0.4293 0.0938 0.091 Uiso 1 1 calc R . .
C177 C -0.1029(7) 0.5868(4) 0.05090(18) 0.061(2) Uani 1 1 d . . .
C178 C -0.0628(8) 0.6175(4) 0.0237(2) 0.091(3) Uani 1 1 d . . .
H377 H -0.0111 0.6505 0.0327 0.137 Uiso 1 1 calc R . .
H378 H -0.1247 0.6310 0.0124 0.137 Uiso 1 1 calc R . .
H379 H -0.0276 0.5904 0.0089 0.137 Uiso 1 1 calc R . .
C179 C -0.1659(8) 0.6287(5) 0.0717(2) 0.115(5) Uani 1 1 d . . .
H380 H -0.1868 0.6118 0.0900 0.172 Uiso 1 1 calc R . .
H381 H -0.2310 0.6365 0.0594 0.172 Uiso 1 1 calc R . .
H382 H -0.1204 0.6649 0.0791 0.172 Uiso 1 1 calc R . .
C180 C -0.1755(7) 0.5340(4) 0.0353(2) 0.089(3) Uani 1 1 d . . .
H383 H -0.1351 0.5091 0.0208 0.134 Uiso 1 1 calc R . .
H384 H -0.2378 0.5459 0.0235 0.134 Uiso 1 1 calc R . .
H385 H -0.2008 0.5129 0.0516 0.134 Uiso 1 1 calc R . .
C181 C 0.3390(5) 0.6185(3) 0.31374(14) 0.0306(16) Uani 1 1 d . . .
C182 C 0.2373(6) 0.5593(3) 0.33879(16) 0.048(2) Uani 1 1 d . . .
H182 H 0.2100 0.5505 0.3577 0.057 Uiso 1 1 calc R . .
C183 C 0.2075(6) 0.5219(3) 0.31086(17) 0.0443(19) Uani 1 1 d . . .
H183 H 0.1627 0.4872 0.3102 0.053 Uiso 1 1 calc R . .
C184 C 0.2456(6) 0.5371(3) 0.28433(17) 0.0423(18) Uani 1 1 d . . .
H184 H 0.2248 0.5127 0.2646 0.051 Uiso 1 1 calc R . .
C185 C 0.4148(5) 0.6708(3) 0.31363(14) 0.0293(15) Uani 1 1 d . . .
C186 C 0.4642(5) 0.7104(3) 0.33972(14) 0.0301(16) Uani 1 1 d . . .
C187 C 0.5362(5) 0.7566(3) 0.33319(14) 0.0317(16) Uani 1 1 d . . .
C188 C 0.5440(5) 0.7632(3) 0.30171(14) 0.0315(16) Uani 1 1 d . . .
C189 C 0.5989(5) 0.8125(3) 0.28933(15) 0.0322(16) Uani 1 1 d . . .
C190 C 0.6533(5) 0.8484(3) 0.24599(16) 0.0409(18) Uani 1 1 d . . .
H190 H 0.6590 0.8442 0.2238 0.049 Uiso 1 1 calc R . .
C191 C 0.6967(5) 0.8985(3) 0.26468(16) 0.0414(18) Uani 1 1 d . . .
H191 H 0.7343 0.9283 0.2563 0.050 Uiso 1 1 calc R . .
C192 C 0.6824(5) 0.9033(3) 0.29708(16) 0.0398(18) Uani 1 1 d . . .
H192 H 0.7078 0.9383 0.3108 0.048 Uiso 1 1 calc R . .
C193 C 0.5872(5) 0.7896(3) 0.36393(14) 0.0326(16) Uani 1 1 d . . .
C194 C 0.5369(5) 0.7636(3) 0.38743(14) 0.0328(16) Uani 1 1 d . . .
C195 C 0.4629(5) 0.7156(3) 0.37447(14) 0.0337(16) Uani 1 1 d . . .
C196 C 0.4101(5) 0.6865(3) 0.39517(14) 0.0372(17) Uani 1 1 d . . .
H196 H 0.3588 0.6547 0.3871 0.045 Uiso 1 1 calc R . .
C197 C 0.4321(6) 0.7040(3) 0.42836(14) 0.0383(17) Uani 1 1 d . . .
C198 C 0.5073(6) 0.7503(3) 0.43993(15) 0.0444(19) Uani 1 1 d . . .
H198 H 0.5219 0.7617 0.4622 0.053 Uiso 1 1 calc R . .
C199 C 0.5626(6) 0.7810(3) 0.41976(14) 0.0401(18) Uani 1 1 d . . .
C200 C 0.6434(6) 0.8274(3) 0.42868(15) 0.0458(19) Uani 1 1 d . . .
H200 H 0.6624 0.8411 0.4506 0.055 Uiso 1 1 calc R . .
C201 C 0.6958(6) 0.8536(3) 0.40693(15) 0.0408(18) Uani 1 1 d . . .
C202 C 0.6673(5) 0.8336(3) 0.37382(15) 0.0367(17) Uani 1 1 d . . .
H202 H 0.7040 0.8509 0.3586 0.044 Uiso 1 1 calc R . .
C203 C 0.7873(7) 0.9024(3) 0.41695(16) 0.050(2) Uani 1 1 d . . .
C204 C 0.7768(8) 0.9498(3) 0.39629(19) 0.072(3) Uani 1 1 d . . .
H386 H 0.7847 0.9336 0.3742 0.108 Uiso 1 1 calc R . .
H387 H 0.8335 0.9813 0.4037 0.108 Uiso 1 1 calc R . .
H388 H 0.7057 0.9646 0.3979 0.108 Uiso 1 1 calc R . .
C205 C 0.7854(8) 0.9310(4) 0.45129(18) 0.082(3) Uani 1 1 d . . .
H389 H 0.7154 0.9465 0.4543 0.123 Uiso 1 1 calc R . .
H390 H 0.8434 0.9624 0.4565 0.123 Uiso 1 1 calc R . .
H391 H 0.7963 0.9024 0.4652 0.123 Uiso 1 1 calc R . .
C206 C 0.8955(7) 0.8770(4) 0.4125(2) 0.075(3) Uani 1 1 d . . .
H392 H 0.9029 0.8468 0.4255 0.113 Uiso 1 1 calc R . .
H393 H 0.9547 0.9074 0.4189 0.113 Uiso 1 1 calc R . .
H394 H 0.8984 0.8604 0.3901 0.113 Uiso 1 1 calc R . .
C207 C 0.3787(6) 0.6695(3) 0.45132(15) 0.0459(19) Uani 1 1 d . . .
C208 C 0.3397(7) 0.7103(3) 0.47930(16) 0.058(2) Uani 1 1 d . . .
H395 H 0.4022 0.7327 0.4919 0.087 Uiso 1 1 calc R . .
H396 H 0.3002 0.6875 0.4926 0.087 Uiso 1 1 calc R . .
H397 H 0.2918 0.7365 0.4711 0.087 Uiso 1 1 calc R . .
C209 C 0.4629(7) 0.6325(3) 0.46381(17) 0.060(2) Uani 1 1 d . . .
H398 H 0.4876 0.6068 0.4460 0.090 Uiso 1 1 calc R . .
H399 H 0.4303 0.6095 0.4783 0.090 Uiso 1 1 calc R . .
H400 H 0.5247 0.6577 0.4751 0.090 Uiso 1 1 calc R . .
C210 C 0.2794(7) 0.6300(4) 0.43514(17) 0.067(3) Uani 1 1 d . . .
H401 H 0.2321 0.6523 0.4235 0.101 Uiso 1 1 calc R . .
H402 H 0.2397 0.6146 0.4512 0.101 Uiso 1 1 calc R . .
H403 H 0.3030 0.5982 0.4204 0.101 Uiso 1 1 calc R . .
C211 C 0.5031(5) 0.6816(3) 0.16920(14) 0.0337(16) Uani 1 1 d . . .
C212 C 0.6130(6) 0.6229(3) 0.14216(17) 0.052(2) Uani 1 1 d . . .
H212 H 0.6295 0.6005 0.1230 0.062 Uiso 1 1 calc R . .
C213 C 0.6835(6) 0.6259(3) 0.16864(17) 0.051(2) Uani 1 1 d . . .
H213 H 0.7489 0.6076 0.1679 0.061 Uiso 1 1 calc R . .
C214 C 0.6543(6) 0.6568(3) 0.19622(17) 0.0427(18) Uani 1 1 d . . .
H214 H 0.6994 0.6585 0.2153 0.051 Uiso 1 1 calc R . .
C215 C 0.4107(5) 0.7178(3) 0.16993(14) 0.0286(15) Uani 1 1 d . . .
C216 C 0.3402(5) 0.7276(3) 0.14430(14) 0.0319(16) Uani 1 1 d . . .
C217 C 0.2622(5) 0.7684(3) 0.15075(14) 0.0308(16) Uani 1 1 d . . .
C218 C 0.2577(5) 0.7942(3) 0.18242(14) 0.0313(16) Uani 1 1 d . . .
C219 C 0.1856(6) 0.8379(3) 0.19423(14) 0.0379(17) Uani 1 1 d . . .
C220 C 0.1033(6) 0.8813(3) 0.23713(16) 0.0443(19) Uani 1 1 d . . .
H220 H 0.0887 0.8849 0.2587 0.053 Uiso 1 1 calc R . .
C221 C 0.0562(7) 0.9158(4) 0.21840(18) 0.064(3) Uani 1 1 d . . .
H221 H 0.0087 0.9430 0.2266 0.077 Uiso 1 1 calc R . .
C222 C 0.0799(7) 0.9098(4) 0.18703(17) 0.065(3) Uani 1 1 d . . .
H222 H 0.0490 0.9339 0.1738 0.078 Uiso 1 1 calc R . .
C223 C 0.1989(5) 0.7718(3) 0.12080(13) 0.0315(16) Uani 1 1 d . . .
C224 C 0.2415(5) 0.7334(3) 0.09769(14) 0.0333(16) Uani 1 1 d . . .
C225 C 0.3277(5) 0.7052(3) 0.10980(14) 0.0338(16) Uani 1 1 d . . .
C226 C 0.3778(5) 0.6681(3) 0.08883(15) 0.0397(18) Uani 1 1 d . . .
H226 H 0.4363 0.6491 0.0965 0.048 Uiso 1 1 calc R . .
C227 C 0.3442(6) 0.6575(3) 0.05574(15) 0.0408(18) Uani 1 1 d . D .
C228 C 0.2582(6) 0.6849(3) 0.04492(15) 0.0440(19) Uani 1 1 d . . .
H228 H 0.2348 0.6773 0.0230 0.053 Uiso 1 1 calc R . .
C229 C 0.2034(5) 0.7242(3) 0.06562(14) 0.0381(17) Uani 1 1 d . . .
C230 C 0.1178(6) 0.7555(3) 0.05709(15) 0.0458(19) Uani 1 1 d . . .
H230 H 0.0895 0.7498 0.0355 0.055 Uiso 1 1 calc R . .
C231 C 0.0735(6) 0.7945(3) 0.07889(14) 0.0377(17) Uani 1 1 d . . .
C232 C 0.1152(6) 0.8025(3) 0.11121(14) 0.0407(18) Uani 1 1 d . . .
H232 H 0.0855 0.8293 0.1264 0.049 Uiso 1 1 calc R . .
C233 C -0.0172(6) 0.8300(3) 0.06829(16) 0.0462(19) Uani 1 1 d . . .
C234 C -0.0377(7) 0.8797(4) 0.09418(18) 0.068(3) Uani 1 1 d . . .
H404 H 0.0301 0.9037 0.1013 0.101 Uiso 1 1 calc R . .
H405 H -0.0657 0.8642 0.1121 0.101 Uiso 1 1 calc R . .
H406 H -0.0908 0.9031 0.0857 0.101 Uiso 1 1 calc R . .
C235 C 0.0131(7) 0.8558(4) 0.03937(18) 0.065(2) Uani 1 1 d . . .
H407 H -0.0425 0.8804 0.0336 0.098 Uiso 1 1 calc R . .
H408 H 0.0182 0.8247 0.0216 0.098 Uiso 1 1 calc R . .
H409 H 0.0829 0.8788 0.0444 0.098 Uiso 1 1 calc R . .
C236 C -0.1213(6) 0.7906(4) 0.0594(2) 0.065(2) Uani 1 1 d . . .
H410 H -0.1789 0.8129 0.0523 0.098 Uiso 1 1 calc R . .
H411 H -0.1420 0.7743 0.0779 0.098 Uiso 1 1 calc R . .
H412 H -0.1099 0.7594 0.0423 0.098 Uiso 1 1 calc R . .
C237 C 0.4088(5) 0.6192(3) 0.03338(14) 0.053(2) Uani 1 1 d D . .
C338 C 0.330(3) 0.582(2) 0.0075(10) 0.084(8) Uani 0.183(19) 1 d PDU D 1
H413 H 0.2857 0.5543 0.0169 0.127 Uiso 0.183(19) 1 calc PR D 1
H414 H 0.3714 0.5608 -0.0085 0.127 Uiso 0.183(19) 1 calc PR D 1
H415 H 0.2836 0.6066 -0.0026 0.127 Uiso 0.183(19) 1 calc PR D 1
C339 C 0.484(4) 0.581(2) 0.0487(12) 0.091(8) Uani 0.183(19) 1 d PDU D 1
H416 H 0.5249 0.6036 0.0676 0.136 Uiso 0.183(19) 1 calc PR D 1
H417 H 0.5341 0.5658 0.0335 0.136 Uiso 0.183(19) 1 calc PR D 1
H418 H 0.4406 0.5486 0.0548 0.136 Uiso 0.183(19) 1 calc PR D 1
C340 C 0.479(4) 0.6616(15) 0.0182(12) 0.091(7) Uani 0.183(19) 1 d PDU D 1
H419 H 0.4348 0.6762 0.0020 0.137 Uiso 0.183(19) 1 d PR D 1
H420 H 0.5378 0.6417 0.0084 0.137 Uiso 0.183(19) 1 d PR D 1
H421 H 0.5103 0.6938 0.0345 0.137 Uiso 0.183(19) 1 d PR D 1
C341 C 0.3595(11) 0.6083(7) -0.00121(19) 0.081(5) Uani 0.817(19) 1 d PDU D 2
H422 H 0.2835 0.5934 -0.0021 0.121 Uiso 0.817(19) 1 calc PR D 2
H423 H 0.3993 0.5801 -0.0139 0.121 Uiso 0.817(19) 1 calc PR D 2
H424 H 0.3644 0.6446 -0.0096 0.121 Uiso 0.817(19) 1 calc PR D 2
C342 C 0.4174(15) 0.5613(5) 0.0450(3) 0.091(5) Uani 0.817(19) 1 d PDU D 2
H425 H 0.4523 0.5682 0.0666 0.136 Uiso 0.817(19) 1 calc PR D 2
H426 H 0.4605 0.5370 0.0310 0.136 Uiso 0.817(19) 1 calc PR D 2
H427 H 0.3449 0.5418 0.0447 0.136 Uiso 0.817(19) 1 calc PR D 2
C343 C 0.5240(8) 0.6487(6) 0.0348(3) 0.090(5) Uani 0.817(19) 1 d PDU D 2
H428 H 0.5203 0.6880 0.0303 0.135 Uiso 0.817(19) 1 calc PR D 2
H429 H 0.5646 0.6267 0.0191 0.135 Uiso 0.817(19) 1 calc PR D 2
H430 H 0.5604 0.6503 0.0560 0.135 Uiso 0.817(19) 1 calc PR D 2
P1 P 0.65111(16) 0.81382(9) 0.13999(5) 0.0576(6) Uani 1 1 d D . .
F1A F 0.6916(6) 0.7576(2) 0.12003(18) 0.073(2) Uani 0.421(6) 1 d PDU E 1
F2A F 0.6125(6) 0.8698(3) 0.15971(19) 0.0827(19) Uani 0.421(6) 1 d PDU E 1
F3A F 0.5299(3) 0.7905(3) 0.1284(2) 0.074(2) Uani 0.421(6) 1 d PDU E 1
F4A F 0.6460(8) 0.7821(4) 0.16970(15) 0.068(2) Uani 0.421(6) 1 d PDU E 1
F5A F 0.7739(3) 0.8368(4) 0.1511(2) 0.074(2) Uani 0.421(6) 1 d PDU E 1
F6A F 0.6577(7) 0.8454(3) 0.11002(15) 0.079(2) Uani 0.421(6) 1 d PDU E 1
F1B F 0.7535(6) 0.8029(5) 0.1211(2) 0.078(2) Uani 0.312(5) 1 d PDU E 2
F2B F 0.5480(6) 0.8245(4) 0.1595(2) 0.080(2) Uani 0.312(5) 1 d PDU E 2
F3B F 0.5753(7) 0.7762(4) 0.11174(18) 0.076(2) Uani 0.312(5) 1 d PDU E 2
F4B F 0.6672(9) 0.7576(3) 0.1553(2) 0.070(2) Uani 0.312(5) 1 d PDU E 2
F5B F 0.7259(8) 0.8513(4) 0.16889(18) 0.078(2) Uani 0.312(5) 1 d PDU E 2
F6B F 0.6344(9) 0.8700(3) 0.1252(2) 0.078(2) Uani 0.312(5) 1 d PDU E 2
F1C F 0.5501(12) 0.7731(8) 0.1223(5) 0.069(3) Uani 0.267(5) 1 d PDU E 3
F2C F 0.6054(16) 0.8729(5) 0.1350(5) 0.079(2) Uani 0.267(5) 1 d PDU E 3
F3C F 0.6690(17) 0.8613(7) 0.1712(3) 0.081(2) Uani 0.267(5) 1 d PDU E 3
F4C F 0.7789(4) 0.8242(9) 0.1411(5) 0.073(2) Uani 0.267(5) 1 d PDU E 3
F5C F 0.6614(19) 0.7745(8) 0.1666(4) 0.066(3) Uani 0.267(5) 1 d PDU E 3
F6C F 0.6763(17) 0.8195(9) 0.1048(2) 0.080(2) Uani 0.267(5) 1 d PDU E 3
P2 P 0.82186(15) 0.00456(8) 0.18607(4) 0.0378(5) Uani 1 1 d . . .
F7 F 0.7009(3) -0.01260(17) 0.17096(9) 0.0485(10) Uani 1 1 d . . .
F8 F 0.7798(3) 0.05096(19) 0.21310(9) 0.0615(12) Uani 1 1 d . . .
F9 F 0.8109(3) -0.04219(18) 0.20908(10) 0.0590(12) Uani 1 1 d . . .
F10 F 0.8337(3) 0.05354(18) 0.16457(9) 0.0569(12) Uani 1 1 d . . .
F11 F 0.8665(3) -0.04030(18) 0.16020(10) 0.0586(12) Uani 1 1 d . . .
F12 F 0.9445(3) 0.02315(16) 0.20194(9) 0.0455(10) Uani 1 1 d . . .
P3 P 0.95355(16) 0.83827(9) 0.31067(5) 0.0466(5) Uani 1 1 d . . .
F13 F 0.9863(4) 0.8133(2) 0.34133(11) 0.0905(18) Uani 1 1 d . . .
F14 F 0.9082(5) 0.8919(2) 0.33087(11) 0.0877(17) Uani 1 1 d . . .
F15 F 1.0716(4) 0.8705(2) 0.31238(12) 0.0820(15) Uani 1 1 d . . .
F16 F 0.8365(4) 0.8053(2) 0.30796(17) 0.109(2) Uani 1 1 d . . .
F17 F 0.9199(4) 0.8633(2) 0.27944(10) 0.0808(16) Uani 1 1 d . . .
F18 F 0.9961(4) 0.7845(2) 0.28969(11) 0.0854(17) Uani 1 1 d . . .
P4 P 0.64007(16) 0.56274(9) 0.32839(5) 0.0489(5) Uani 1 1 d . . .
F19 F 0.6713(5) 0.6174(2) 0.31307(17) 0.126(2) Uani 1 1 d . . .
F20 F 0.6068(5) 0.5066(2) 0.34180(13) 0.0966(18) Uani 1 1 d . . .
F21 F 0.5288(3) 0.5537(2) 0.30631(10) 0.0639(13) Uani 1 1 d . . .
F22 F 0.7498(4) 0.5703(2) 0.34982(12) 0.0946(19) Uani 1 1 d . . .
F23 F 0.5860(4) 0.6013(3) 0.35436(12) 0.105(2) Uani 1 1 d . . .
F24 F 0.6936(4) 0.5245(2) 0.30043(11) 0.0918(18) Uani 1 1 d . . .
P5 P 0.58483(16) 0.31436(9) 0.15935(5) 0.0474(5) Uani 1 1 d . . .
F25 F 0.4729(4) 0.3381(3) 0.17021(13) 0.0978(18) Uani 1 1 d . . .
F26 F 0.5788(4) 0.27257(19) 0.18525(11) 0.0716(14) Uani 1 1 d . . .
F27 F 0.6463(4) 0.36277(19) 0.18678(10) 0.0688(13) Uani 1 1 d . . .
F28 F 0.6970(4) 0.2923(2) 0.15084(10) 0.0722(14) Uani 1 1 d . . .
F29 F 0.5203(5) 0.2675(2) 0.13371(13) 0.1036(19) Uani 1 1 d . . .
F30 F 0.5914(4) 0.3570(2) 0.13505(11) 0.0783(15) Uani 1 1 d . . .
P6 P 0.98028(18) 0.41821(10) 0.34371(5) 0.0559(6) Uani 1 1 d . . .
F31 F 0.8705(4) 0.4380(3) 0.35482(12) 0.0984(19) Uani 1 1 d . . .
F32 F 1.0887(6) 0.3983(3) 0.33172(18) 0.156(3) Uani 1 1 d . . .
F33 F 1.0103(4) 0.4018(3) 0.37699(13) 0.111(2) Uani 1 1 d . . .
F34 F 1.0325(5) 0.4825(2) 0.35479(14) 0.108(2) Uani 1 1 d . . .
F35 F 0.9525(5) 0.4345(2) 0.30982(11) 0.0954(18) Uani 1 1 d . . .
F36 F 0.9241(8) 0.3560(3) 0.33160(17) 0.165(3) Uani 1 1 d . . .
P7 P 0.66872(16) 0.10986(9) 0.31775(5) 0.0542(6) Uani 1 1 d . . .
F37 F 0.6506(4) 0.1676(2) 0.33955(15) 0.125(3) Uani 1 1 d . . .
F38 F 0.6849(4) 0.0513(2) 0.29525(11) 0.0798(16) Uani 1 1 d . . .
F39 F 0.5459(4) 0.0873(2) 0.31841(14) 0.0931(18) Uani 1 1 d . . .
F40 F 0.7894(4) 0.1323(2) 0.31559(19) 0.132(3) Uani 1 1 d . . .
F41 F 0.6309(5) 0.1380(3) 0.28812(15) 0.118(2) Uani 1 1 d . . .
F42 F 0.7064(6) 0.0808(3) 0.34613(13) 0.130(3) Uani 1 1 d . . .
P8 P 0.90568(17) 0.50551(9) 0.16622(5) 0.0590(6) Uani 1 1 d D . .
F43A F 0.9712(4) 0.4791(2) 0.19238(11) 0.092(2) Uani 0.699(4) 1 d PDU F 1
F44A F 0.8214(4) 0.5258(2) 0.19096(11) 0.0860(19) Uani 0.699(4) 1 d PDU F 1
F45A F 0.9885(4) 0.4860(2) 0.14127(11) 0.094(2) Uani 0.699(4) 1 d PDU F 1
F46A F 0.8340(4) 0.44582(18) 0.15556(13) 0.103(2) Uani 0.699(4) 1 d PDU F 1
F47A F 0.8374(4) 0.5317(2) 0.13986(10) 0.095(2) Uani 0.699(4) 1 d PDU F 1
F48A F 0.9746(4) 0.56569(18) 0.17666(12) 0.100(2) Uani 0.699(4) 1 d PDU F 1
F43B F 1.0292(4) 0.5150(5) 0.1806(3) 0.094(3) Uani 0.301(4) 1 d PDU F 2
F44B F 0.8725(9) 0.4877(5) 0.19870(15) 0.092(2) Uani 0.301(4) 1 d PDU F 2
F45B F 0.9411(9) 0.5232(5) 0.13426(15) 0.101(3) Uani 0.301(4) 1 d PDU F 2
F46B F 0.9215(10) 0.4401(2) 0.1532(3) 0.095(3) Uani 0.301(4) 1 d PDU F 2
F47B F 0.7837(4) 0.4962(5) 0.1524(3) 0.099(3) Uani 0.301(4) 1 d PDU F 2
F48B F 0.8922(10) 0.5709(2) 0.1799(3) 0.098(3) Uani 0.301(4) 1 d PDU F 2
O1 O 0.7795(6) 0.6832(3) 0.27151(14) 0.095(2) Uani 1 1 d . G 2
O2 O -0.1565(7) 0.2492(3) 0.29691(16) 0.128(3) Uani 1 1 d . H 2
O3 O 0.3375(6) 0.4075(4) 0.21089(16) 0.123(3) Uani 1 1 d . I 2
O4 O 1.1722(6) 0.4269(4) 0.1692(2) 0.150(4) Uani 1 1 d . J 2
O5 O 0.5226(15) 1.0643(8) 0.3926(4) 0.085(6) Uani 0.33 1 d P K 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
Cu1 N1 1.980(5) . ?
Cu1 N8 1.995(5) . ?
Cu1 N9 2.021(5) . ?
Cu1 N23 2.024(5) . ?
Cu2 N3 2.006(5) . ?
Cu2 N2 2.019(5) . ?
Cu2 N21 2.023(5) . ?
Cu2 N19 2.041(5) . ?
Cu3 N4 1.986(5) . ?
Cu3 N5 1.990(5) . ?
Cu3 N17 2.036(5) . ?
Cu3 N15 2.048(5) . ?
Cu4 N7 2.000(5) . ?
Cu4 N6 2.022(5) . ?
Cu4 N13 2.023(5) . ?
Cu4 N11 2.056(5) . ?
N1 N2 1.322(7) . ?
N1 C98 1.357(7) . ?
N2 C95 1.363(7) . ?
N3 N4 1.330(7) . ?
N3 C68 1.351(7) . ?
N4 C65 1.352(7) . ?
N5 N6 1.329(7) . ?
N5 C38 1.350(7) . ?
N6 C35 1.359(7) . ?
N7 N8 1.332(7) . ?
N7 C8 1.356(7) . ?
N8 C1 1.357(7) . ?
N9 C3 1.339(8) . ?
N9 C2 1.358(8) . ?
N10 C5 1.324(8) . ?
N10 C2 1.333(8) . ?
N11 C10 1.344(8) . ?
N11 C9 1.358(7) . ?
N12 C9 1.320(8) . ?
N12 C12 1.351(8) . ?
N13 C34 1.336(8) . ?
N13 C31 1.354(7) . ?
N14 C32 1.325(8) . ?
N14 C31 1.331(7) . ?
N15 C40 1.347(8) . ?
N15 C39 1.349(7) . ?
N16 C39 1.318(8) . ?
N16 C42 1.341(8) . ?
N17 C64 1.337(8) . ?
N17 C61 1.365(7) . ?
N18 C61 1.325(7) . ?
N18 C62 1.341(9) . ?
N19 C70 1.352(8) . ?
N19 C69 1.361(7) . ?
N20 C69 1.331(8) . ?
N20 C72 1.335(8) . ?
N21 C94 1.334(8) . ?
N21 C91 1.354(7) . ?
N22 C91 1.329(8) . ?
N22 C92 1.332(8) . ?
N23 C100 1.348(8) . ?
N23 C99 1.349(7) . ?
N24 C99 1.321(7) . ?
N24 C102 1.345(8) . ?
C1 C6 1.407(8) . ?
C1 C2 1.487(9) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.436(9) . ?
C6 C15 1.476(8) . ?
C7 C8 1.396(8) . ?
C7 C13 1.475(8) . ?
C8 C9 1.485(9) . ?
C10 C11 1.375(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C22 1.373(9) . ?
C13 C14 1.411(8) . ?
C14 C19 1.394(8) . ?
C14 C15 1.403(9) . ?
C15 C16 1.377(9) . ?
C16 C17 1.419(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(9) . ?
C17 C27 1.535(9) . ?
C18 C19 1.421(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(9) . ?
C20 C21 1.385(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.434(8) . ?
C21 C23 1.524(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.518(10) . ?
C23 C25 1.531(11) . ?
C23 C26 1.533(10) . ?
C24 H241 0.9800 . ?
C24 H242 0.9800 . ?
C24 H243 0.9800 . ?
C25 H251 0.9800 . ?
C25 H252 0.9800 . ?
C25 H253 0.9800 . ?
C26 H261 0.9800 . ?
C26 H262 0.9800 . ?
C26 H263 0.9800 . ?
C27 C28 1.521(10) . ?
C27 C29 1.539(10) . ?
C27 C30 1.547(10) . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 C35 1.483(8) . ?
C32 C33 1.383(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.408(8) . ?
C36 C37 1.441(8) . ?
C36 C45 1.467(8) . ?
C37 C38 1.404(8) . ?
C37 C43 1.480(8) . ?
C38 C39 1.485(8) . ?
C40 C41 1.359(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C52 1.377(8) . ?
C43 C44 1.408(8) . ?
C44 C49 1.395(8) . ?
C44 C45 1.407(8) . ?
C45 C46 1.378(8) . ?
C46 C47 1.426(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(9) . ?
C47 C57 1.532(9) . ?
C48 C49 1.422(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.416(9) . ?
C50 C51 1.381(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.418(8) . ?
C51 C53 1.544(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.532(9) . ?
C53 C55 1.541(10) . ?
C53 C56 1.545(10) . ?
C54 H541 0.9800 . ?
C54 H542 0.9800 . ?
C54 H543 0.9800 . ?
C55 H551 0.9800 . ?
C55 H552 0.9800 . ?
C55 H553 0.9800 . ?
C56 H561 0.9800 . ?
C56 H562 0.9800 . ?
C56 H563 0.9800 . ?
C57 C59B 1.533(7) . ?
C57 C58B 1.535(7) . ?
C57 C60A 1.536(7) . ?
C57 C59A 1.537(7) . ?
C57 C60B 1.538(7) . ?
C57 C58A 1.542(7) . ?
C58A H581 0.9800 . ?
C58A H582 0.9800 . ?
C58A H583 0.9800 . ?
C59A H591 0.9800 . ?
C59A H592 0.9800 . ?
C59A H593 0.9800 . ?
C60A H601 0.9800 . ?
C60A H602 0.9800 . ?
C60A H603 0.9800 . ?
C58B H584 0.9800 . ?
C58B H585 0.9800 . ?
C58B H586 0.9800 . ?
C59B H594 0.9800 . ?
C59B H595 0.9800 . ?
C59B H596 0.9800 . ?
C60B H604 0.9800 . ?
C60B H605 0.9800 . ?
C60B H606 0.9800 . ?
C61 C65 1.477(9) . ?
C62 C63 1.381(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.403(8) . ?
C66 C67 1.428(9) . ?
C66 C75 1.480(8) . ?
C67 C68 1.412(8) . ?
C67 C73 1.489(8) . ?
C68 C69 1.484(9) . ?
C70 C71 1.358(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.375(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C82 1.383(9) . ?
C73 C74 1.418(8) . ?
C74 C79 1.400(8) . ?
C74 C75 1.404(9) . ?
C75 C76 1.382(8) . ?
C76 C77 1.415(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.385(9) . ?
C77 C87 1.536(9) . ?
C78 C79 1.400(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.418(9) . ?
C80 C81 1.375(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.424(8) . ?
C81 C83 1.534(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.526(10) . ?
C83 C86 1.532(10) . ?
C83 C85 1.537(9) . ?
C84 H841 0.9800 . ?
C84 H842 0.9800 . ?
C84 H843 0.9800 . ?
C85 H851 0.9800 . ?
C85 H852 0.9800 . ?
C85 H853 0.9800 . ?
C86 H861 0.9800 . ?
C86 H862 0.9800 . ?
C86 H863 0.9800 . ?
C87 C89 1.535(9) . ?
C87 C90 1.536(9) . ?
C87 C88 1.545(10) . ?
C88 H881 0.9800 . ?
C88 H882 0.9800 . ?
C88 H883 0.9800 . ?
C89 H891 0.9800 . ?
C89 H892 0.9800 . ?
C89 H893 0.9800 . ?
C90 H901 0.9800 . ?
C90 H902 0.9800 . ?
C90 H903 0.9800 . ?
C91 C95 1.489(8) . ?
C92 C93 1.378(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(9) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.403(8) . ?
C96 C97 1.435(8) . ?
C96 C105 1.496(8) . ?
C97 C98 1.413(8) . ?
C97 C103 1.487(8) . ?
C98 C99 1.490(8) . ?
C100 C101 1.371(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.373(9) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C112 1.383(9) . ?
C103 C104 1.413(8) . ?
C104 C105 1.396(8) . ?
C104 C109 1.405(8) . ?
C105 C106 1.377(8) . ?
C106 C107 1.418(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.388(9) . ?
C107 C117 1.533(9) . ?
C108 C109 1.405(9) . ?
C108 H108 0.9500 . ?
C109 C110 1.414(9) . ?
C110 C111 1.375(9) . ?
C110 H110 0.9500 . ?
C111 C112 1.434(8) . ?
C111 C113 1.526(9) . ?
C112 H112 0.9500 . ?
C113 C318 1.520(7) . ?
C113 C317 1.522(7) . ?
C113 C319 1.524(7) . ?
C113 C316 1.525(8) . ?
C113 C314 1.526(8) . ?
C113 C315 1.527(8) . ?
C314 H314 0.9800 . ?
C314 H315 0.9800 . ?
C314 H316 0.9800 . ?
C315 H317 0.9800 . ?
C315 H318 0.9800 . ?
C315 H319 0.9800 . ?
C316 H320 0.9800 . ?
C316 H321 0.9800 . ?
C316 H322 0.9800 . ?
C317 H323 0.9800 . ?
C317 H324 0.9800 . ?
C317 H325 0.9800 . ?
C318 H326 0.9800 . ?
C318 H327 0.9800 . ?
C318 H328 0.9800 . ?
C319 H329 0.9800 . ?
C319 H330 0.9800 . ?
C319 H331 0.9800 . ?
C117 C321 1.535(7) . ?
C117 C323 1.535(7) . ?
C117 C324 1.538(7) . ?
C117 C322 1.538(7) . ?
C117 C320 1.541(7) . ?
C117 C325 1.542(7) . ?
C320 H332 0.9800 . ?
C320 H333 0.9800 . ?
C320 H334 0.9800 . ?
C321 H335 0.9800 . ?
C321 H336 0.9800 . ?
C321 H337 0.9800 . ?
C322 H338 0.9800 . ?
C322 H339 0.9800 . ?
C322 H340 0.9800 . ?
C323 H341 0.9800 . ?
C323 H342 0.9800 . ?
C323 H343 0.9800 . ?
C324 H344 0.9800 . ?
C324 H345 0.9800 . ?
C324 H346 0.9800 . ?
C325 H347 0.9800 . ?
C325 H348 0.9800 . ?
C325 H349 0.9800 . ?
Cu5 N25 2.000(5) . ?
Cu5 N32 2.009(5) . ?
Cu5 N47 2.060(5) . ?
Cu5 N33 2.060(5) . ?
Cu6 N27 1.969(5) . ?
Cu6 N45 1.987(5) . ?
Cu6 N26 1.999(5) . ?
Cu6 N43 2.037(6) . ?
Cu7 N28 1.978(5) . ?
Cu7 N29 1.987(5) . ?
Cu7 N41 2.013(6) . ?
Cu7 N39 2.014(5) . ?
Cu8 N31 1.977(5) . ?
Cu8 N30 1.982(5) . ?
Cu8 N35 2.021(6) . ?
Cu8 N37 2.031(5) . ?
N25 N26 1.339(7) . ?
N25 C218 1.350(7) . ?
N26 C215 1.364(7) . ?
N27 N28 1.336(7) . ?
N27 C188 1.352(8) . ?
N28 C185 1.366(7) . ?
N29 N30 1.338(7) . ?
N29 C158 1.357(7) . ?
N30 C155 1.364(7) . ?
N31 N32 1.335(7) . ?
N31 C128 1.357(7) . ?
N32 C121 1.367(7) . ?
N33 C123 1.332(8) . ?
N33 C122 1.361(7) . ?
N34 C122 1.326(7) . ?
N34 C125 1.332(9) . ?
N35 C130 1.328(9) . ?
N35 C129 1.362(8) . ?
N36 C129 1.325(8) . ?
N36 C132 1.335(9) . ?
N37 C154 1.335(8) . ?
N37 C151 1.353(8) . ?
N38 C151 1.337(8) . ?
N38 C152 1.341(8) . ?
N39 C160 1.338(8) . ?
N39 C159 1.345(7) . ?
N40 C159 1.325(8) . ?
N40 C162 1.343(8) . ?
N41 C184 1.333(8) . ?
N41 C181 1.373(8) . ?
N42 C181 1.318(8) . ?
N42 C182 1.340(9) . ?
N43 C190 1.336(8) . ?
N43 C189 1.361(8) . ?
N44 C189 1.329(8) . ?
N44 C192 1.333(8) . ?
N45 C214 1.335(8) . ?
N45 C211 1.363(7) . ?
N46 C211 1.332(8) . ?
N46 C212 1.340(8) . ?
N47 C220 1.347(8) . ?
N47 C219 1.360(8) . ?
N48 C219 1.326(8) . ?
N48 C222 1.336(9) . ?
C121 C126 1.414(8) . ?
C121 C122 1.473(9) . ?
C123 C124 1.372(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.369(9) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C127 1.444(9) . ?
C126 C135 1.478(8) . ?
C127 C128 1.398(8) . ?
C127 C133 1.484(8) . ?
C128 C129 1.488(9) . ?
C130 C131 1.366(10) . ?
C130 H130 0.9500 . ?
C131 C132 1.360(9) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C133 C142 1.376(9) . ?
C133 C134 1.416(8) . ?
C134 C135 1.400(9) . ?
C134 C139 1.409(8) . ?
C135 C136 1.382(9) . ?
C136 C137 1.411(8) . ?
C136 H136 0.9500 . ?
C137 C138 1.385(9) . ?
C137 C147 1.542(9) . ?
C138 C139 1.399(9) . ?
C138 H138 0.9500 . ?
C139 C140 1.408(9) . ?
C140 C141 1.382(9) . ?
C140 H140 0.9500 . ?
C141 C142 1.429(9) . ?
C141 C143 1.524(10) . ?
C142 H142 0.9500 . ?
C143 C146 1.525(12) . ?
C143 C145 1.542(13) . ?
C143 C144 1.543(10) . ?
C144 H350 0.9800 . ?
C144 H351 0.9800 . ?
C144 H352 0.9800 . ?
C145 H353 0.9800 . ?
C145 H354 0.9800 . ?
C145 H355 0.9800 . ?
C146 H356 0.9800 . ?
C146 H357 0.9800 . ?
C146 H358 0.9800 . ?
C147 C148 1.519(10) . ?
C147 C150 1.526(11) . ?
C147 C149 1.529(10) . ?
C148 H359 0.9800 . ?
C148 H360 0.9800 . ?
C148 H361 0.9800 . ?
C149 H362 0.9800 . ?
C149 H363 0.9800 . ?
C149 H364 0.9800 . ?
C150 H365 0.9800 . ?
C150 H366 0.9800 . ?
C150 H367 0.9800 . ?
C151 C155 1.484(9) . ?
C152 C153 1.376(9) . ?
C152 H152 0.9500 . ?
C153 C154 1.375(9) . ?
C153 H153 0.9500 . ?
C154 H154 0.9500 . ?
C155 C156 1.405(8) . ?
C156 C157 1.445(8) . ?
C156 C165 1.482(8) . ?
C157 C158 1.396(8) . ?
C157 C163 1.483(8) . ?
C158 C159 1.497(9) . ?
C160 C161 1.358(9) . ?
C160 H160 0.9500 . ?
C161 C162 1.372(9) . ?
C161 H161 0.9500 . ?
C162 H162 0.9500 . ?
C163 C172 1.380(9) . ?
C163 C164 1.409(8) . ?
C164 C169 1.399(8) . ?
C164 C165 1.402(9) . ?
C165 C166 1.376(8) . ?
C166 C167 1.427(9) . ?
C166 H166 0.9500 . ?
C167 C168 1.367(9) . ?
C167 C177 1.524(9) . ?
C168 C169 1.418(9) . ?
C168 H168 0.9500 . ?
C169 C170 1.412(9) . ?
C170 C171 1.389(9) . ?
C170 H170 0.9500 . ?
C171 C172 1.421(8) . ?
C171 C173 1.540(9) . ?
C172 H172 0.9500 . ?
C173 C175 1.521(10) . ?
C173 C176 1.535(10) . ?
C173 C174 1.540(9) . ?
C174 H368 0.9800 . ?
C174 H369 0.9800 . ?
C174 H370 0.9800 . ?
C175 H371 0.9800 . ?
C175 H372 0.9800 . ?
C175 H373 0.9800 . ?
C176 H374 0.9800 . ?
C176 H375 0.9800 . ?
C176 H376 0.9800 . ?
C177 C180 1.510(11) . ?
C177 C179 1.528(11) . ?
C177 C178 1.565(12) . ?
C178 H377 0.9800 . ?
C178 H378 0.9800 . ?
C178 H379 0.9800 . ?
C179 H380 0.9800 . ?
C179 H381 0.9800 . ?
C179 H382 0.9800 . ?
C180 H383 0.9800 . ?
C180 H384 0.9800 . ?
C180 H385 0.9800 . ?
C181 C185 1.497(9) . ?
C182 C183 1.377(9) . ?
C182 H182 0.9500 . ?
C183 C184 1.356(9) . ?
C183 H183 0.9500 . ?
C184 H184 0.9500 . ?
C185 C186 1.406(8) . ?
C186 C187 1.436(9) . ?
C186 C195 1.479(8) . ?
C187 C188 1.396(8) . ?
C187 C193 1.490(8) . ?
C188 C189 1.496(9) . ?
C190 C191 1.365(9) . ?
C190 H190 0.9500 . ?
C191 C192 1.404(9) . ?
C191 H191 0.9500 . ?
C192 H192 0.9500 . ?
C193 C202 1.375(9) . ?
C193 C194 1.422(8) . ?
C194 C199 1.389(8) . ?
C194 C195 1.414(9) . ?
C195 C196 1.382(9) . ?
C196 C197 1.418(8) . ?
C196 H196 0.9500 . ?
C197 C198 1.385(9) . ?
C197 C207 1.534(9) . ?
C198 C199 1.402(9) . ?
C198 H198 0.9500 . ?
C199 C200 1.412(9) . ?
C200 C201 1.377(9) . ?
C200 H200 0.9500 . ?
C201 C202 1.433(8) . ?
C201 C203 1.541(10) . ?
C202 H202 0.9500 . ?
C203 C205 1.521(10) . ?
C203 C206 1.530(11) . ?
C203 C204 1.543(10) . ?
C204 H386 0.9800 . ?
C204 H387 0.9800 . ?
C204 H388 0.9800 . ?
C205 H389 0.9800 . ?
C205 H390 0.9800 . ?
C205 H391 0.9800 . ?
C206 H392 0.9800 . ?
C206 H393 0.9800 . ?
C206 H394 0.9800 . ?
C207 C209 1.535(10) . ?
C207 C210 1.538(10) . ?
C207 C208 1.546(10) . ?
C208 H395 0.9800 . ?
C208 H396 0.9800 . ?
C208 H397 0.9800 . ?
C209 H398 0.9800 . ?
C209 H399 0.9800 . ?
C209 H400 0.9800 . ?
C210 H401 0.9800 . ?
C210 H402 0.9800 . ?
C210 H403 0.9800 . ?
C211 C215 1.484(9) . ?
C212 C213 1.374(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.375(9) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
C215 C216 1.417(8) . ?
C216 C217 1.429(9) . ?
C216 C225 1.483(8) . ?
C217 C218 1.404(8) . ?
C217 C223 1.475(8) . ?
C218 C219 1.473(9) . ?
C220 C221 1.367(9) . ?
C220 H220 0.9500 . ?
C221 C222 1.388(10) . ?
C221 H221 0.9500 . ?
C222 H222 0.9500 . ?
C223 C232 1.390(9) . ?
C223 C224 1.396(9) . ?
C224 C229 1.400(8) . ?
C224 C225 1.416(9) . ?
C225 C226 1.371(9) . ?
C226 C227 1.428(8) . ?
C226 H226 0.9500 . ?
C227 C228 1.383(9) . ?
C227 C237 1.526(9) . ?
C228 C229 1.428(9) . ?
C228 H228 0.9500 . ?
C229 C230 1.402(9) . ?
C230 C231 1.379(9) . ?
C230 H230 0.9500 . ?
C231 C232 1.423(8) . ?
C231 C233 1.542(9) . ?
C232 H232 0.9500 . ?
C233 C236 1.521(10) . ?
C233 C235 1.529(10) . ?
C233 C234 1.532(10) . ?
C234 H404 0.9800 . ?
C234 H405 0.9800 . ?
C234 H406 0.9800 . ?
C235 H407 0.9800 . ?
C235 H408 0.9800 . ?
C235 H409 0.9800 . ?
C236 H410 0.9800 . ?
C236 H411 0.9800 . ?
C236 H412 0.9800 . ?
C237 C339 1.536(7) . ?
C237 C340 1.536(7) . ?
C237 C338 1.536(7) . ?
C237 C342 1.537(7) . ?
C237 C343 1.538(7) . ?
C237 C341 1.538(6) . ?
C338 H413 0.9800 . ?
C338 H414 0.9800 . ?
C338 H415 0.9800 . ?
C339 H416 0.9800 . ?
C339 H417 0.9800 . ?
C339 H418 0.9800 . ?
C340 H419 0.9800 . ?
C340 H420 0.9800 . ?
C340 H421 0.9800 . ?
C341 H422 0.9800 . ?
C341 H423 0.9800 . ?
C341 H424 0.9800 . ?
C342 H425 0.9800 . ?
C342 H426 0.9800 . ?
C342 H427 0.9800 . ?
C343 H420 1.1488 . ?
C343 H421 1.0931 . ?
C343 H428 0.9800 . ?
C343 H429 0.9800 . ?
C343 H430 0.9800 . ?
P1 F1B 1.578(3) . ?
P1 F2A 1.579(3) . ?
P1 F3A 1.581(3) . ?
P1 F3B 1.582(3) . ?
P1 F6B 1.582(3) . ?
P1 F4A 1.583(3) . ?
P1 F2C 1.587(4) . ?
P1 F1C 1.587(4) . ?
P1 F4C 1.588(4) . ?
P1 F5C 1.589(4) . ?
P1 F6C 1.591(4) . ?
P1 F5B 1.592(3) . ?
F2C F3C 1.77(3) . ?
P2 F11 1.570(4) . ?
P2 F7 1.590(4) . ?
P2 F10 1.597(4) . ?
P2 F9 1.602(4) . ?
P2 F8 1.609(4) . ?
P2 F12 1.624(4) . ?
P3 F13 1.568(5) . ?
P3 F14 1.580(5) . ?
P3 F18 1.584(5) . ?
P3 F16 1.586(5) . ?
P3 F17 1.593(5) . ?
P3 F15 1.593(5) . ?
P4 F23 1.550(5) . ?
P4 F20 1.568(5) . ?
P4 F22 1.571(5) . ?
P4 F19 1.577(6) . ?
P4 F21 1.600(4) . ?
P4 F24 1.600(5) . ?
P5 F29 1.556(5) . ?
P5 F30 1.565(5) . ?
P5 F28 1.575(5) . ?
P5 F26 1.604(5) . ?
P5 F27 1.605(5) . ?
P5 F25 1.614(5) . ?
P6 F32 1.560(6) . ?
P6 F31 1.561(5) . ?
P6 F36 1.567(6) . ?
P6 F33 1.567(5) . ?
P6 F35 1.585(5) . ?
P6 F34 1.588(6) . ?
P7 F42 1.553(6) . ?
P7 F37 1.566(5) . ?
P7 F40 1.569(6) . ?
P7 F39 1.584(5) . ?
P7 F41 1.585(6) . ?
P7 F38 1.588(5) . ?
P8 F47B 1.575(3) . ?
P8 F43A 1.577(3) . ?
P8 F45B 1.581(3) . ?
P8 F45A 1.581(3) . ?
P8 F48A 1.583(3) . ?
P8 F48B 1.587(3) . ?
P8 F46B 1.587(3) . ?
P8 F46A 1.590(3) . ?
P8 F44A 1.593(3) . ?
P8 F44B 1.594(3) . ?
P8 F47A 1.598(3) . ?
P8 F43B 1.600(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 Cu1 N8 136.5(2) . . ?
N1 Cu1 N9 127.4(2) . . ?
N8 Cu1 N9 80.5(2) . . ?
N1 Cu1 N23 79.9(2) . . ?
N8 Cu1 N23 121.1(2) . . ?
N9 Cu1 N23 115.7(2) . . ?
N3 Cu2 N2 135.3(2) . . ?
N3 Cu2 N21 125.4(2) . . ?
N2 Cu2 N21 79.7(2) . . ?
N3 Cu2 N19 79.7(2) . . ?
N2 Cu2 N19 122.8(2) . . ?
N21 Cu2 N19 119.6(2) . . ?
N4 Cu3 N5 137.3(2) . . ?
N4 Cu3 N17 80.0(2) . . ?
N5 Cu3 N17 123.8(2) . . ?
N4 Cu3 N15 125.0(2) . . ?
N5 Cu3 N15 80.11(19) . . ?
N17 Cu3 N15 114.9(2) . . ?
N7 Cu4 N6 132.5(2) . . ?
N7 Cu4 N13 127.8(2) . . ?
N6 Cu4 N13 79.8(2) . . ?
N7 Cu4 N11 80.2(2) . . ?
N6 Cu4 N11 123.7(2) . . ?
N13 Cu4 N11 118.5(2) . . ?
N2 N1 C98 122.2(5) . . ?
N2 N1 Cu1 119.6(4) . . ?
C98 N1 Cu1 118.0(4) . . ?
N1 N2 C95 121.5(5) . . ?
N1 N2 Cu2 120.9(4) . . ?
C95 N2 Cu2 116.6(4) . . ?
N4 N3 C68 121.5(5) . . ?
N4 N3 Cu2 120.8(4) . . ?
C68 N3 Cu2 117.6(4) . . ?
N3 N4 C65 120.9(5) . . ?
N3 N4 Cu3 121.2(4) . . ?
C65 N4 Cu3 117.9(5) . . ?
N6 N5 C38 121.6(5) . . ?
N6 N5 Cu3 120.6(4) . . ?
C38 N5 Cu3 117.3(4) . . ?
N5 N6 C35 121.4(5) . . ?
N5 N6 Cu4 121.0(4) . . ?
C35 N6 Cu4 116.2(4) . . ?
N8 N7 C8 121.4(5) . . ?
N8 N7 Cu4 121.6(4) . . ?
C8 N7 Cu4 116.4(4) . . ?
N7 N8 C1 120.8(5) . . ?
N7 N8 Cu1 122.1(4) . . ?
C1 N8 Cu1 115.5(4) . . ?
C3 N9 C2 117.4(6) . . ?
C3 N9 Cu1 128.2(4) . . ?
C2 N9 Cu1 114.1(4) . . ?
C5 N10 C2 116.2(6) . . ?
C10 N11 C9 116.4(5) . . ?
C10 N11 Cu4 129.8(4) . . ?
C9 N11 Cu4 113.2(4) . . ?
C9 N12 C12 116.2(6) . . ?
C34 N13 C31 117.5(5) . . ?
C34 N13 Cu4 127.6(4) . . ?
C31 N13 Cu4 114.7(4) . . ?
C32 N14 C31 117.0(5) . . ?
C40 N15 C39 116.0(5) . . ?
C40 N15 Cu3 130.4(4) . . ?
C39 N15 Cu3 112.7(4) . . ?
C39 N16 C42 117.5(6) . . ?
C64 N17 C61 116.7(6) . . ?
C64 N17 Cu3 129.1(4) . . ?
C61 N17 Cu3 113.6(4) . . ?
C61 N18 C62 116.9(6) . . ?
C70 N19 C69 116.3(6) . . ?
C70 N19 Cu2 129.2(4) . . ?
C69 N19 Cu2 114.1(4) . . ?
C69 N20 C72 117.6(6) . . ?
C94 N21 C91 116.4(5) . . ?
C94 N21 Cu2 129.0(4) . . ?
C91 N21 Cu2 114.7(4) . . ?
C91 N22 C92 116.0(6) . . ?
C100 N23 C99 117.2(5) . . ?
C100 N23 Cu1 127.5(4) . . ?
C99 N23 Cu1 114.7(4) . . ?
C99 N24 C102 116.9(5) . . ?
N8 C1 C6 121.2(6) . . ?
N8 C1 C2 112.0(5) . . ?
C6 C1 C2 126.7(5) . . ?
N10 C2 N9 124.9(6) . . ?
N10 C2 C1 120.3(6) . . ?
N9 C2 C1 114.8(6) . . ?
N9 C3 C4 120.7(6) . . ?
N9 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 117.1(7) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
N10 C5 C4 123.6(7) . . ?
N10 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C1 C6 C7 116.9(5) . . ?
C1 C6 C15 134.9(6) . . ?
C7 C6 C15 107.8(5) . . ?
C8 C7 C6 118.0(5) . . ?
C8 C7 C13 133.7(6) . . ?
C6 C7 C13 108.2(5) . . ?
N7 C8 C7 120.6(6) . . ?
N7 C8 C9 112.6(5) . . ?
C7 C8 C9 126.8(6) . . ?
N12 C9 N11 125.8(6) . . ?
N12 C9 C8 118.5(5) . . ?
N11 C9 C8 115.6(5) . . ?
N11 C10 C11 121.3(6) . . ?
N11 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 117.9(7) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
N12 C12 C11 122.3(6) . . ?
N12 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C22 C13 C14 118.4(6) . . ?
C22 C13 C7 136.4(6) . . ?
C14 C13 C7 104.9(6) . . ?
C19 C14 C15 123.7(6) . . ?
C19 C14 C13 122.7(6) . . ?
C15 C14 C13 113.5(5) . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 C6 136.0(6) . . ?
C14 C15 C6 105.3(5) . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 C27 119.5(6) . . ?
C16 C17 C27 120.8(7) . . ?
C17 C18 C19 122.1(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C20 117.1(6) . . ?
C14 C19 C18 115.8(6) . . ?
C20 C19 C18 127.0(6) . . ?
C21 C20 C19 122.4(6) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 118.2(6) . . ?
C20 C21 C23 121.9(6) . . ?
C22 C21 C23 119.8(6) . . ?
C13 C22 C21 121.1(6) . . ?
C13 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C21 111.8(6) . . ?
C24 C23 C25 108.2(7) . . ?
C21 C23 C25 109.0(6) . . ?
C24 C23 C26 108.1(7) . . ?
C21 C23 C26 110.9(6) . . ?
C25 C23 C26 108.8(7) . . ?
C23 C24 H241 109.5 . . ?
C23 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C23 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C23 C25 H251 109.5 . . ?
C23 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C23 C26 H261 109.5 . . ?
C23 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C23 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
C28 C27 C17 109.6(6) . . ?
C28 C27 C29 108.3(7) . . ?
C17 C27 C29 112.0(6) . . ?
C28 C27 C30 109.8(6) . . ?
C17 C27 C30 109.1(6) . . ?
C29 C27 C30 108.1(7) . . ?
C27 C28 H281 109.5 . . ?
C27 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C27 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C27 C29 H291 109.5 . . ?
C27 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C27 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C27 C30 H301 109.5 . . ?
C27 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C27 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
N14 C31 N13 124.5(6) . . ?
N14 C31 C35 120.0(5) . . ?
N13 C31 C35 115.6(5) . . ?
N14 C32 C33 122.8(6) . . ?
N14 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 116.8(6) . . ?
C34 C33 H33 121.6 . . ?
C32 C33 H33 121.6 . . ?
N13 C34 C33 121.2(6) . . ?
N13 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
N6 C35 C36 120.7(5) . . ?
N6 C35 C31 111.9(5) . . ?
C36 C35 C31 127.4(5) . . ?
C35 C36 C37 117.7(5) . . ?
C35 C36 C45 134.9(6) . . ?
C37 C36 C45 107.3(5) . . ?
C38 C37 C36 117.5(5) . . ?
C38 C37 C43 133.7(6) . . ?
C36 C37 C43 108.8(5) . . ?
N5 C38 C37 121.2(6) . . ?
N5 C38 C39 111.9(5) . . ?
C37 C38 C39 127.0(6) . . ?
N16 C39 N15 124.9(6) . . ?
N16 C39 C38 119.3(6) . . ?
N15 C39 C38 115.7(6) . . ?
N15 C40 C41 122.2(6) . . ?
N15 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C42 117.5(6) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
N16 C42 C41 121.4(7) . . ?
N16 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C52 C43 C44 118.0(5) . . ?
C52 C43 C37 137.7(6) . . ?
C44 C43 C37 104.3(5) . . ?
C49 C44 C45 123.5(6) . . ?
C49 C44 C43 122.7(6) . . ?
C45 C44 C43 113.7(5) . . ?
C46 C45 C44 117.9(5) . . ?
C46 C45 C36 136.3(6) . . ?
C44 C45 C36 105.7(5) . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 118.9(6) . . ?
C48 C47 C57 120.8(5) . . ?
C46 C47 C57 120.3(6) . . ?
C47 C48 C49 121.7(6) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C44 C49 C50 117.4(6) . . ?
C44 C49 C48 116.6(6) . . ?
C50 C49 C48 125.9(6) . . ?
C51 C50 C49 121.2(6) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 119.3(6) . . ?
C50 C51 C53 123.2(6) . . ?
C52 C51 C53 117.4(6) . . ?
C43 C52 C51 121.3(6) . . ?
C43 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C55 108.0(6) . . ?
C54 C53 C51 112.0(6) . . ?
C55 C53 C51 110.6(6) . . ?
C54 C53 C56 109.0(7) . . ?
C55 C53 C56 107.9(6) . . ?
C51 C53 C56 109.2(6) . . ?
C53 C54 H541 109.5 . . ?
C53 C54 H542 109.5 . . ?
H541 C54 H542 109.5 . . ?
C53 C54 H543 109.5 . . ?
H541 C54 H543 109.5 . . ?
H542 C54 H543 109.5 . . ?
C53 C55 H551 109.5 . . ?
C53 C55 H552 109.5 . . ?
H551 C55 H552 109.5 . . ?
C53 C55 H553 109.5 . . ?
H551 C55 H553 109.5 . . ?
H552 C55 H553 109.5 . . ?
C53 C56 H561 109.5 . . ?
C53 C56 H562 109.5 . . ?
H561 C56 H562 109.5 . . ?
C53 C56 H563 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
C47 C57 C59B 115.9(9) . . ?
C47 C57 C58B 109.5(9) . . ?
C59B C57 C58B 108.7(9) . . ?
C47 C57 C60A 113.2(6) . . ?
C47 C57 C59A 109.6(6) . . ?
C60A C57 C59A 111.6(8) . . ?
C47 C57 C60B 104.2(9) . . ?
C59B C57 C60B 111.6(9) . . ?
C58B C57 C60B 106.6(9) . . ?
C47 C57 C58A 108.0(6) . . ?
C60A C57 C58A 106.3(8) . . ?
C59A C57 C58A 107.9(8) . . ?
C57 C58A H581 109.5 . . ?
C57 C58A H582 109.5 . . ?
C57 C58A H583 109.5 . . ?
C57 C59A H591 109.5 . . ?
C57 C59A H592 109.5 . . ?
C57 C59A H593 109.5 . . ?
C57 C60A H601 109.5 . . ?
C57 C60A H602 109.5 . . ?
C57 C60A H603 109.5 . . ?
C57 C58B H584 109.5 . . ?
C57 C58B H585 109.5 . . ?
H584 C58B H585 109.5 . . ?
C57 C58B H586 109.5 . . ?
H584 C58B H586 109.5 . . ?
H585 C58B H586 109.5 . . ?
C57 C59B H594 109.5 . . ?
C57 C59B H595 109.5 . . ?
H594 C59B H595 109.5 . . ?
C57 C59B H596 109.5 . . ?
H594 C59B H596 109.5 . . ?
H595 C59B H596 109.5 . . ?
C57 C60B H604 109.5 . . ?
C57 C60B H605 109.5 . . ?
H604 C60B H605 109.5 . . ?
C57 C60B H606 109.5 . . ?
H604 C60B H606 109.5 . . ?
H605 C60B H606 109.5 . . ?
N18 C61 N17 124.6(6) . . ?
N18 C61 C65 119.7(5) . . ?
N17 C61 C65 115.6(5) . . ?
N18 C62 C63 123.0(7) . . ?
N18 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C64 C63 C62 116.1(7) . . ?
C64 C63 H63 121.9 . . ?
C62 C63 H63 121.9 . . ?
N17 C64 C63 122.6(6) . . ?
N17 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
N4 C65 C66 120.5(6) . . ?
N4 C65 C61 112.3(5) . . ?
C66 C65 C61 127.1(5) . . ?
C65 C66 C67 118.5(5) . . ?
C65 C66 C75 133.2(6) . . ?
C67 C66 C75 108.3(5) . . ?
C68 C67 C66 116.4(5) . . ?
C68 C67 C73 135.3(6) . . ?
C66 C67 C73 108.1(5) . . ?
N3 C68 C67 121.1(6) . . ?
N3 C68 C69 112.3(5) . . ?
C67 C68 C69 126.5(6) . . ?
N20 C69 N19 124.3(6) . . ?
N20 C69 C68 120.2(5) . . ?
N19 C69 C68 115.5(6) . . ?
N19 C70 C71 122.1(6) . . ?
N19 C70 H70 118.9 . . ?
C71 C70 H70 118.9 . . ?
C70 C71 C72 117.6(7) . . ?
C70 C71 H71 121.2 . . ?
C72 C71 H71 121.2 . . ?
N20 C72 C71 122.0(7) . . ?
N20 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C82 C73 C74 118.1(6) . . ?
C82 C73 C67 137.3(6) . . ?
C74 C73 C67 104.5(5) . . ?
C79 C74 C75 123.3(6) . . ?
C79 C74 C73 123.2(6) . . ?
C75 C74 C73 113.4(5) . . ?
C76 C75 C74 117.9(6) . . ?
C76 C75 C66 136.8(6) . . ?
C74 C75 C66 105.3(5) . . ?
C75 C76 C77 121.2(6) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
C78 C77 C76 118.4(6) . . ?
C78 C77 C87 120.6(6) . . ?
C76 C77 C87 120.9(6) . . ?
C77 C78 C79 123.0(6) . . ?
C77 C78 H78 118.5 . . ?
C79 C78 H78 118.5 . . ?
C74 C79 C78 116.1(6) . . ?
C74 C79 C80 116.5(6) . . ?
C78 C79 C80 127.4(6) . . ?
C81 C80 C79 121.8(6) . . ?
C81 C80 H80 119.1 . . ?
C79 C80 H80 119.1 . . ?
C80 C81 C82 120.1(6) . . ?
C80 C81 C83 122.8(6) . . ?
C82 C81 C83 117.1(6) . . ?
C73 C82 C81 120.2(6) . . ?
C73 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C84 C83 C86 109.5(6) . . ?
C84 C83 C81 110.6(6) . . ?
C86 C83 C81 108.7(6) . . ?
C84 C83 C85 107.8(7) . . ?
C86 C83 C85 108.4(7) . . ?
C81 C83 C85 111.7(6) . . ?
C83 C84 H841 109.5 . . ?
C83 C84 H842 109.5 . . ?
H841 C84 H842 109.5 . . ?
C83 C84 H843 109.5 . . ?
H841 C84 H843 109.5 . . ?
H842 C84 H843 109.5 . . ?
C83 C85 H851 109.5 . . ?
C83 C85 H852 109.5 . . ?
H851 C85 H852 109.5 . . ?
C83 C85 H853 109.5 . . ?
H851 C85 H853 109.5 . . ?
H852 C85 H853 109.5 . . ?
C83 C86 H861 109.5 . . ?
C83 C86 H862 109.5 . . ?
H861 C86 H862 109.5 . . ?
C83 C86 H863 109.5 . . ?
H861 C86 H863 109.5 . . ?
H862 C86 H863 109.5 . . ?
C89 C87 C77 106.6(6) . . ?
C89 C87 C90 110.3(6) . . ?
C77 C87 C90 111.7(6) . . ?
C89 C87 C88 108.5(6) . . ?
C77 C87 C88 112.0(5) . . ?
C90 C87 C88 107.7(6) . . ?
C87 C88 H881 109.5 . . ?
C87 C88 H882 109.5 . . ?
H881 C88 H882 109.5 . . ?
C87 C88 H883 109.5 . . ?
H881 C88 H883 109.5 . . ?
H882 C88 H883 109.5 . . ?
C87 C89 H891 109.5 . . ?
C87 C89 H892 109.5 . . ?
H891 C89 H892 109.5 . . ?
C87 C89 H893 109.5 . . ?
H891 C89 H893 109.5 . . ?
H892 C89 H893 109.5 . . ?
C87 C90 H901 109.5 . . ?
C87 C90 H902 109.5 . . ?
H901 C90 H902 109.5 . . ?
C87 C90 H903 109.5 . . ?
H901 C90 H903 109.5 . . ?
H902 C90 H903 109.5 . . ?
N22 C91 N21 125.2(6) . . ?
N22 C91 C95 118.5(5) . . ?
N21 C91 C95 116.1(5) . . ?
N22 C92 C93 123.7(7) . . ?
N22 C92 H92 118.2 . . ?
C93 C92 H92 118.2 . . ?
C94 C93 C92 115.7(6) . . ?
C94 C93 H93 122.1 . . ?
C92 C93 H93 122.1 . . ?
N21 C94 C93 122.7(6) . . ?
N21 C94 H94 118.7 . . ?
C93 C94 H94 118.7 . . ?
N2 C95 C96 119.9(5) . . ?
N2 C95 C91 111.3(5) . . ?
C96 C95 C91 128.8(5) . . ?
C95 C96 C97 118.9(5) . . ?
C95 C96 C105 132.7(6) . . ?
C97 C96 C105 108.3(5) . . ?
C98 C97 C96 117.0(5) . . ?
C98 C97 C103 135.1(6) . . ?
C96 C97 C103 107.9(5) . . ?
N1 C98 C97 120.4(6) . . ?
N1 C98 C99 111.8(5) . . ?
C97 C98 C99 127.8(6) . . ?
N24 C99 N23 125.1(6) . . ?
N24 C99 C98 119.7(5) . . ?
N23 C99 C98 115.2(5) . . ?
N23 C100 C101 120.8(6) . . ?
N23 C100 H100 119.6 . . ?
C101 C100 H100 119.6 . . ?
C100 C101 C102 118.1(6) . . ?
C100 C101 H101 120.9 . . ?
C102 C101 H101 120.9 . . ?
N24 C102 C101 121.8(6) . . ?
N24 C102 H102 119.1 . . ?
C101 C102 H102 119.1 . . ?
C112 C103 C104 118.3(5) . . ?
C112 C103 C97 136.9(6) . . ?
C104 C103 C97 104.7(5) . . ?
C105 C104 C109 122.6(6) . . ?
C105 C104 C103 114.6(5) . . ?
C109 C104 C103 122.6(6) . . ?
C106 C105 C104 118.6(6) . . ?
C106 C105 C96 136.6(6) . . ?
C104 C105 C96 104.5(5) . . ?
C105 C106 C107 120.9(6) . . ?
C105 C106 H106 119.6 . . ?
C107 C106 H106 119.6 . . ?
C108 C107 C106 119.1(6) . . ?
C108 C107 C117 120.8(5) . . ?
C106 C107 C117 120.0(6) . . ?
C107 C108 C109 121.5(6) . . ?
C107 C108 H108 119.3 . . ?
C109 C108 H108 119.3 . . ?
C104 C109 C108 117.3(6) . . ?
C104 C109 C110 116.8(6) . . ?
C108 C109 C110 125.8(6) . . ?
C111 C110 C109 122.7(6) . . ?
C111 C110 H110 118.7 . . ?
C109 C110 H110 118.7 . . ?
C110 C111 C112 118.6(6) . . ?
C110 C111 C113 121.8(6) . . ?
C112 C111 C113 119.6(6) . . ?
C103 C112 C111 121.0(6) . . ?
C103 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C318 C113 C317 109.2(9) . . ?
C318 C113 C319 106.8(9) . . ?
C317 C113 C319 109.3(10) . . ?
C318 C113 C111 111.3(7) . . ?
C317 C113 C111 113.1(7) . . ?
C319 C113 C111 106.9(7) . . ?
C316 C113 C111 114.8(10) . . ?
C316 C113 C314 108.9(10) . . ?
C111 C113 C314 110.7(10) . . ?
C319 C113 C315 145.2(12) . . ?
C316 C113 C315 106.3(10) . . ?
C111 C113 C315 107.5(11) . . ?
C314 C113 C315 108.5(10) . . ?
C113 C314 H314 109.5 . . ?
C113 C314 H315 109.5 . . ?
C113 C314 H316 109.5 . . ?
C113 C315 H317 109.5 . . ?
C113 C315 H318 109.5 . . ?
C113 C315 H319 109.5 . . ?
C113 C316 H320 109.5 . . ?
C113 C316 H321 109.5 . . ?
C113 C316 H322 109.5 . . ?
C113 C317 H323 109.5 . . ?
C113 C317 H324 109.5 . . ?
H323 C317 H324 109.5 . . ?
C113 C317 H325 109.5 . . ?
H323 C317 H325 109.5 . . ?
H324 C317 H325 109.5 . . ?
C113 C318 H326 109.5 . . ?
C113 C318 H327 109.5 . . ?
H326 C318 H327 109.5 . . ?
C113 C318 H328 109.5 . . ?
H326 C318 H328 109.5 . . ?
H327 C318 H328 109.5 . . ?
C113 C319 H329 109.5 . . ?
C113 C319 H330 109.5 . . ?
H329 C319 H330 109.5 . . ?
C113 C319 H331 109.5 . . ?
H329 C319 H331 109.5 . . ?
H330 C319 H331 109.5 . . ?
C107 C117 C321 111.6(8) . . ?
C107 C117 C323 110.8(8) . . ?
C323 C117 C324 108.9(10) . . ?
C107 C117 C322 113.6(7) . . ?
C321 C117 C322 110.1(10) . . ?
C107 C117 C320 106.7(7) . . ?
C321 C117 C320 108.6(10) . . ?
C322 C117 C320 106.1(10) . . ?
C107 C117 C325 108.5(8) . . ?
C323 C117 C325 106.3(10) . . ?
C324 C117 C325 109.5(10) . . ?
C117 C320 H332 109.5 . . ?
C117 C320 H333 109.5 . . ?
C117 C320 H334 109.5 . . ?
C117 C321 H335 109.5 . . ?
C117 C321 H336 109.5 . . ?
C117 C321 H337 109.5 . . ?
C117 C322 H338 109.5 . . ?
C117 C322 H339 109.5 . . ?
C117 C322 H340 109.5 . . ?
C117 C323 H341 109.5 . . ?
C117 C323 H342 109.5 . . ?
H341 C323 H342 109.5 . . ?
C117 C323 H343 109.5 . . ?
H341 C323 H343 109.5 . . ?
H342 C323 H343 109.5 . . ?
C117 C324 H344 109.5 . . ?
C117 C324 H345 109.5 . . ?
H344 C324 H345 109.5 . . ?
C117 C324 H346 109.5 . . ?
H344 C324 H346 109.5 . . ?
H345 C324 H346 109.5 . . ?
C117 C325 H347 109.5 . . ?
C117 C325 H348 109.5 . . ?
H347 C325 H348 109.5 . . ?
C117 C325 H349 109.5 . . ?
H347 C325 H349 109.5 . . ?
H348 C325 H349 109.5 . . ?
N25 Cu5 N32 140.5(2) . . ?
N25 Cu5 N47 79.4(2) . . ?
N32 Cu5 N47 123.1(2) . . ?
N25 Cu5 N33 130.4(2) . . ?
N32 Cu5 N33 78.4(2) . . ?
N47 Cu5 N33 105.7(2) . . ?
N27 Cu6 N45 132.7(2) . . ?
N27 Cu6 N26 129.1(2) . . ?
N45 Cu6 N26 80.8(2) . . ?
N27 Cu6 N43 80.2(2) . . ?
N45 Cu6 N43 121.0(2) . . ?
N26 Cu6 N43 118.2(2) . . ?
N28 Cu7 N29 134.5(2) . . ?
N28 Cu7 N41 80.7(2) . . ?
N29 Cu7 N41 123.1(2) . . ?
N28 Cu7 N39 126.9(2) . . ?
N29 Cu7 N39 80.3(2) . . ?
N41 Cu7 N39 116.1(2) . . ?
N31 Cu8 N30 138.9(2) . . ?
N31 Cu8 N35 80.1(2) . . ?
N30 Cu8 N35 121.9(2) . . ?
N31 Cu8 N37 127.5(2) . . ?
N30 Cu8 N37 80.3(2) . . ?
N35 Cu8 N37 110.4(2) . . ?
N26 N25 C218 121.4(5) . . ?
N26 N25 Cu5 120.5(4) . . ?
C218 N25 Cu5 117.2(4) . . ?
N25 N26 C215 121.0(5) . . ?
N25 N26 Cu6 121.5(4) . . ?
C215 N26 Cu6 117.0(4) . . ?
N28 N27 C188 121.3(5) . . ?
N28 N27 Cu6 119.8(4) . . ?
C188 N27 Cu6 118.9(4) . . ?
N27 N28 C185 121.3(5) . . ?
N27 N28 Cu7 120.6(4) . . ?
C185 N28 Cu7 118.0(5) . . ?
N30 N29 C158 121.8(5) . . ?
N30 N29 Cu7 120.5(4) . . ?
C158 N29 Cu7 117.6(4) . . ?
N29 N30 C155 121.3(5) . . ?
N29 N30 Cu8 120.5(4) . . ?
C155 N30 Cu8 116.9(4) . . ?
N32 N31 C128 122.0(5) . . ?
N32 N31 Cu8 119.1(4) . . ?
C128 N31 Cu8 118.4(4) . . ?
N31 N32 C121 121.2(5) . . ?
N31 N32 Cu5 118.9(4) . . ?
C121 N32 Cu5 118.8(4) . . ?
C123 N33 C122 116.5(6) . . ?
C123 N33 Cu5 128.6(4) . . ?
C122 N33 Cu5 114.9(4) . . ?
C122 N34 C125 116.9(6) . . ?
C130 N35 C129 115.3(6) . . ?
C130 N35 Cu8 130.4(5) . . ?
C129 N35 Cu8 114.3(4) . . ?
C129 N36 C132 117.2(6) . . ?
C154 N37 C151 117.2(5) . . ?
C154 N37 Cu8 129.0(4) . . ?
C151 N37 Cu8 113.7(4) . . ?
C151 N38 C152 116.3(6) . . ?
C160 N39 C159 116.7(6) . . ?
C160 N39 Cu7 128.6(5) . . ?
C159 N39 Cu7 114.7(4) . . ?
C159 N40 C162 116.9(6) . . ?
C184 N41 C181 116.4(6) . . ?
C184 N41 Cu7 129.3(5) . . ?
C181 N41 Cu7 114.3(5) . . ?
C181 N42 C182 117.0(6) . . ?
C190 N43 C189 116.3(6) . . ?
C190 N43 Cu6 129.6(4) . . ?
C189 N43 Cu6 113.4(5) . . ?
C189 N44 C192 117.1(6) . . ?
C214 N45 C211 117.2(6) . . ?
C214 N45 Cu6 128.3(5) . . ?
C211 N45 Cu6 114.4(4) . . ?
C211 N46 C212 116.2(6) . . ?
C220 N47 C219 117.0(6) . . ?
C220 N47 Cu5 128.0(4) . . ?
C219 N47 Cu5 113.0(4) . . ?
C219 N48 C222 117.1(6) . . ?
N32 C121 C126 120.3(6) . . ?
N32 C121 C122 111.3(5) . . ?
C126 C121 C122 128.3(6) . . ?
N34 C122 N33 124.1(6) . . ?
N34 C122 C121 120.2(5) . . ?
N33 C122 C121 115.7(5) . . ?
N33 C123 C124 123.3(6) . . ?
N33 C123 H123 118.4 . . ?
C124 C123 H123 118.4 . . ?
C125 C124 C123 115.4(7) . . ?
C125 C124 H124 122.3 . . ?
C123 C124 H124 122.3 . . ?
N34 C125 C124 123.8(7) . . ?
N34 C125 H125 118.1 . . ?
C124 C125 H125 118.1 . . ?
C121 C126 C127 117.5(5) . . ?
C121 C126 C135 133.6(6) . . ?
C127 C126 C135 108.6(5) . . ?
C128 C127 C126 118.3(5) . . ?
C128 C127 C133 134.2(6) . . ?
C126 C127 C133 107.4(5) . . ?
N31 C128 C127 120.4(6) . . ?
N31 C128 C129 111.4(5) . . ?
C127 C128 C129 128.2(6) . . ?
N36 C129 N35 124.8(6) . . ?
N36 C129 C128 119.7(5) . . ?
N35 C129 C128 115.6(6) . . ?
N35 C130 C131 123.9(7) . . ?
N35 C130 H130 118.0 . . ?
C131 C130 H130 118.0 . . ?
C132 C131 C130 116.3(7) . . ?
C132 C131 H131 121.9 . . ?
C130 C131 H131 121.9 . . ?
N36 C132 C131 122.6(7) . . ?
N36 C132 H132 118.7 . . ?
C131 C132 H132 118.7 . . ?
C142 C133 C134 117.8(6) . . ?
C142 C133 C127 136.9(6) . . ?
C134 C133 C127 105.0(6) . . ?
C135 C134 C139 123.2(6) . . ?
C135 C134 C133 113.9(5) . . ?
C139 C134 C133 122.9(6) . . ?
C136 C135 C134 118.1(6) . . ?
C136 C135 C126 136.9(6) . . ?
C134 C135 C126 105.0(5) . . ?
C135 C136 C137 121.0(6) . . ?
C135 C136 H136 119.5 . . ?
C137 C136 H136 119.5 . . ?
C138 C137 C136 118.9(6) . . ?
C138 C137 C147 119.8(6) . . ?
C136 C137 C147 121.3(6) . . ?
C137 C138 C139 122.7(6) . . ?
C137 C138 H138 118.6 . . ?
C139 C138 H138 118.6 . . ?
C138 C139 C140 127.2(6) . . ?
C138 C139 C134 116.0(6) . . ?
C140 C139 C134 116.7(6) . . ?
C141 C140 C139 122.4(6) . . ?
C141 C140 H140 118.8 . . ?
C139 C140 H140 118.8 . . ?
C140 C141 C142 118.7(7) . . ?
C140 C141 C143 123.1(6) . . ?
C142 C141 C143 118.3(6) . . ?
C133 C142 C141 121.5(7) . . ?
C133 C142 H142 119.2 . . ?
C141 C142 H142 119.2 . . ?
C141 C143 C146 111.5(7) . . ?
C141 C143 C145 107.3(7) . . ?
C146 C143 C145 109.2(7) . . ?
C141 C143 C144 111.8(7) . . ?
C146 C143 C144 108.7(8) . . ?
C145 C143 C144 108.3(9) . . ?
C143 C144 H350 109.5 . . ?
C143 C144 H351 109.5 . . ?
H350 C144 H351 109.5 . . ?
C143 C144 H352 109.5 . . ?
H350 C144 H352 109.5 . . ?
H351 C144 H352 109.5 . . ?
C143 C145 H353 109.5 . . ?
C143 C145 H354 109.5 . . ?
H353 C145 H354 109.5 . . ?
C143 C145 H355 109.5 . . ?
H353 C145 H355 109.5 . . ?
H354 C145 H355 109.5 . . ?
C143 C146 H356 109.5 . . ?
C143 C146 H357 109.5 . . ?
H356 C146 H357 109.5 . . ?
C143 C146 H358 109.5 . . ?
H356 C146 H358 109.5 . . ?
H357 C146 H358 109.5 . . ?
C148 C147 C150 108.8(7) . . ?
C148 C147 C149 108.5(7) . . ?
C150 C147 C149 107.9(7) . . ?
C148 C147 C137 109.8(6) . . ?
C150 C147 C137 109.5(7) . . ?
C149 C147 C137 112.3(6) . . ?
C147 C148 H359 109.5 . . ?
C147 C148 H360 109.5 . . ?
H359 C148 H360 109.5 . . ?
C147 C148 H361 109.5 . . ?
H359 C148 H361 109.5 . . ?
H360 C148 H361 109.5 . . ?
C147 C149 H362 109.5 . . ?
C147 C149 H363 109.5 . . ?
H362 C149 H363 109.5 . . ?
C147 C149 H364 109.5 . . ?
H362 C149 H364 109.5 . . ?
H363 C149 H364 109.5 . . ?
C147 C150 H365 109.5 . . ?
C147 C150 H366 109.5 . . ?
H365 C150 H366 109.5 . . ?
C147 C150 H367 109.5 . . ?
H365 C150 H367 109.5 . . ?
H366 C150 H367 109.5 . . ?
N38 C151 N37 124.5(6) . . ?
N38 C151 C155 119.5(6) . . ?
N37 C151 C155 116.0(5) . . ?
N38 C152 C153 123.3(6) . . ?
N38 C152 H152 118.4 . . ?
C153 C152 H152 118.4 . . ?
C154 C153 C152 116.2(6) . . ?
C154 C153 H153 121.9 . . ?
C152 C153 H153 121.9 . . ?
N37 C154 C153 122.4(6) . . ?
N37 C154 H154 118.8 . . ?
C153 C154 H154 118.8 . . ?
N30 C155 C156 120.0(6) . . ?
N30 C155 C151 111.3(5) . . ?
C156 C155 C151 128.6(5) . . ?
C155 C156 C157 118.1(5) . . ?
C155 C156 C165 133.6(6) . . ?
C157 C156 C165 107.9(5) . . ?
C158 C157 C156 117.9(5) . . ?
C158 C157 C163 134.0(6) . . ?
C156 C157 C163 107.8(5) . . ?
N29 C158 C157 120.5(6) . . ?
N29 C158 C159 111.3(5) . . ?
C157 C158 C159 128.2(6) . . ?
N40 C159 N39 125.1(6) . . ?
N40 C159 C158 119.0(5) . . ?
N39 C159 C158 115.9(6) . . ?
N39 C160 C161 121.8(6) . . ?
N39 C160 H160 119.1 . . ?
C161 C160 H160 119.1 . . ?
C160 C161 C162 118.0(7) . . ?
C160 C161 H161 121.0 . . ?
C162 C161 H161 121.0 . . ?
N40 C162 C161 121.5(6) . . ?
N40 C162 H162 119.3 . . ?
C161 C162 H162 119.3 . . ?
C172 C163 C164 118.6(6) . . ?
C172 C163 C157 135.8(6) . . ?
C164 C163 C157 105.2(5) . . ?
C169 C164 C165 123.2(6) . . ?
C169 C164 C163 122.9(6) . . ?
C165 C164 C163 113.7(5) . . ?
C166 C165 C164 118.4(6) . . ?
C166 C165 C156 136.0(6) . . ?
C164 C165 C156 105.3(5) . . ?
C165 C166 C167 120.4(6) . . ?
C165 C166 H166 119.8 . . ?
C167 C166 H166 119.8 . . ?
C168 C167 C166 119.4(6) . . ?
C168 C167 C177 120.8(6) . . ?
C166 C167 C177 119.8(6) . . ?
C167 C168 C169 122.2(6) . . ?
C167 C168 H168 118.9 . . ?
C169 C168 H168 118.9 . . ?
C164 C169 C170 116.8(6) . . ?
C164 C169 C168 116.2(6) . . ?
C170 C169 C168 126.8(6) . . ?
C171 C170 C169 121.7(6) . . ?
C171 C170 H170 119.1 . . ?
C169 C170 H170 119.1 . . ?
C170 C171 C172 119.4(6) . . ?
C170 C171 C173 123.4(6) . . ?
C172 C171 C173 117.2(6) . . ?
C163 C172 C171 120.5(6) . . ?
C163 C172 H172 119.7 . . ?
C171 C172 H172 119.7 . . ?
C175 C173 C176 109.8(6) . . ?
C175 C173 C174 109.0(6) . . ?
C176 C173 C174 108.4(6) . . ?
C175 C173 C171 108.7(6) . . ?
C176 C173 C171 109.7(6) . . ?
C174 C173 C171 111.3(6) . . ?
C173 C174 H368 109.5 . . ?
C173 C174 H369 109.5 . . ?
H368 C174 H369 109.5 . . ?
C173 C174 H370 109.5 . . ?
H368 C174 H370 109.5 . . ?
H369 C174 H370 109.5 . . ?
C173 C175 H371 109.5 . . ?
C173 C175 H372 109.5 . . ?
H371 C175 H372 109.5 . . ?
C173 C175 H373 109.5 . . ?
H371 C175 H373 109.5 . . ?
H372 C175 H373 109.5 . . ?
C173 C176 H374 109.5 . . ?
C173 C176 H375 109.5 . . ?
H374 C176 H375 109.5 . . ?
C173 C176 H376 109.5 . . ?
H374 C176 H376 109.5 . . ?
H375 C176 H376 109.5 . . ?
C180 C177 C167 111.1(7) . . ?
C180 C177 C179 110.8(8) . . ?
C167 C177 C179 112.4(6) . . ?
C180 C177 C178 106.9(7) . . ?
C167 C177 C178 107.5(7) . . ?
C179 C177 C178 107.8(8) . . ?
C177 C178 H377 109.5 . . ?
C177 C178 H378 109.5 . . ?
H377 C178 H378 109.5 . . ?
C177 C178 H379 109.5 . . ?
H377 C178 H379 109.5 . . ?
H378 C178 H379 109.5 . . ?
C177 C179 H380 109.5 . . ?
C177 C179 H381 109.5 . . ?
H380 C179 H381 109.5 . . ?
C177 C179 H382 109.5 . . ?
H380 C179 H382 109.5 . . ?
H381 C179 H382 109.5 . . ?
C177 C180 H383 109.5 . . ?
C177 C180 H384 109.5 . . ?
H383 C180 H384 109.5 . . ?
C177 C180 H385 109.5 . . ?
H383 C180 H385 109.5 . . ?
H384 C180 H385 109.5 . . ?
N42 C181 N41 124.3(6) . . ?
N42 C181 C185 120.4(6) . . ?
N41 C181 C185 115.4(6) . . ?
N42 C182 C183 122.8(7) . . ?
N42 C182 H182 118.6 . . ?
C183 C182 H182 118.6 . . ?
C184 C183 C182 116.5(7) . . ?
C184 C183 H183 121.8 . . ?
C182 C183 H183 121.8 . . ?
N41 C184 C183 123.0(7) . . ?
N41 C184 H184 118.5 . . ?
C183 C184 H184 118.5 . . ?
N28 C185 C186 120.5(6) . . ?
N28 C185 C181 111.3(5) . . ?
C186 C185 C181 128.2(6) . . ?
C185 C186 C187 117.2(5) . . ?
C185 C186 C195 134.6(6) . . ?
C187 C186 C195 108.2(5) . . ?
C188 C187 C186 118.5(6) . . ?
C188 C187 C193 133.2(6) . . ?
C186 C187 C193 108.2(5) . . ?
N27 C188 C187 120.6(6) . . ?
N27 C188 C189 111.2(5) . . ?
C187 C188 C189 128.2(6) . . ?
N44 C189 N43 124.9(6) . . ?
N44 C189 C188 119.4(6) . . ?
N43 C189 C188 115.6(6) . . ?
N43 C190 C191 123.2(6) . . ?
N43 C190 H190 118.4 . . ?
C191 C190 H190 118.4 . . ?
C190 C191 C192 116.0(7) . . ?
C190 C191 H191 122.0 . . ?
C192 C191 H191 122.0 . . ?
N44 C192 C191 122.3(7) . . ?
N44 C192 H192 118.9 . . ?
C191 C192 H192 118.9 . . ?
C202 C193 C194 118.1(6) . . ?
C202 C193 C187 137.1(6) . . ?
C194 C193 C187 104.8(6) . . ?
C199 C194 C195 123.2(6) . . ?
C199 C194 C193 123.6(6) . . ?
C195 C194 C193 113.0(6) . . ?
C196 C195 C194 118.0(6) . . ?
C196 C195 C186 136.4(6) . . ?
C194 C195 C186 105.6(6) . . ?
C195 C196 C197 120.4(6) . . ?
C195 C196 H196 119.8 . . ?
C197 C196 H196 119.8 . . ?
C198 C197 C196 119.5(6) . . ?
C198 C197 C207 120.0(6) . . ?
C196 C197 C207 120.3(6) . . ?
C197 C198 C199 122.0(6) . . ?
C197 C198 H198 119.0 . . ?
C199 C198 H198 119.0 . . ?
C194 C199 C198 116.8(6) . . ?
C194 C199 C200 116.0(6) . . ?
C198 C199 C200 127.1(6) . . ?
C201 C200 C199 122.8(6) . . ?
C201 C200 H200 118.6 . . ?
C199 C200 H200 118.6 . . ?
C200 C201 C202 119.1(6) . . ?
C200 C201 C203 122.3(6) . . ?
C202 C201 C203 118.6(6) . . ?
C193 C202 C201 120.4(6) . . ?
C193 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C205 C203 C206 109.4(7) . . ?
C205 C203 C201 112.0(6) . . ?
C206 C203 C201 108.4(6) . . ?
C205 C203 C204 107.4(7) . . ?
C206 C203 C204 108.9(7) . . ?
C201 C203 C204 110.7(6) . . ?
C203 C204 H386 109.5 . . ?
C203 C204 H387 109.5 . . ?
H386 C204 H387 109.5 . . ?
C203 C204 H388 109.5 . . ?
H386 C204 H388 109.5 . . ?
H387 C204 H388 109.5 . . ?
C203 C205 H389 109.5 . . ?
C203 C205 H390 109.5 . . ?
H389 C205 H390 109.5 . . ?
C203 C205 H391 109.5 . . ?
H389 C205 H391 109.5 . . ?
H390 C205 H391 109.5 . . ?
C203 C206 H392 109.5 . . ?
C203 C206 H393 109.5 . . ?
H392 C206 H393 109.5 . . ?
C203 C206 H394 109.5 . . ?
H392 C206 H394 109.5 . . ?
H393 C206 H394 109.5 . . ?
C197 C207 C209 107.9(6) . . ?
C197 C207 C210 112.0(5) . . ?
C209 C207 C210 109.3(6) . . ?
C197 C207 C208 110.8(6) . . ?
C209 C207 C208 109.8(6) . . ?
C210 C207 C208 107.1(7) . . ?
C207 C208 H395 109.5 . . ?
C207 C208 H396 109.5 . . ?
H395 C208 H396 109.5 . . ?
C207 C208 H397 109.5 . . ?
H395 C208 H397 109.5 . . ?
H396 C208 H397 109.5 . . ?
C207 C209 H398 109.5 . . ?
C207 C209 H399 109.5 . . ?
H398 C209 H399 109.5 . . ?
C207 C209 H400 109.5 . . ?
H398 C209 H400 109.5 . . ?
H399 C209 H400 109.5 . . ?
C207 C210 H401 109.5 . . ?
C207 C210 H402 109.5 . . ?
H401 C210 H402 109.5 . . ?
C207 C210 H403 109.5 . . ?
H401 C210 H403 109.5 . . ?
H402 C210 H403 109.5 . . ?
N46 C211 N45 124.3(6) . . ?
N46 C211 C215 119.2(5) . . ?
N45 C211 C215 116.4(5) . . ?
N46 C212 C213 123.6(7) . . ?
N46 C212 H212 118.2 . . ?
C213 C212 H212 118.2 . . ?
C212 C213 C214 116.3(7) . . ?
C212 C213 H213 121.9 . . ?
C214 C213 H213 121.9 . . ?
N45 C214 C213 122.1(6) . . ?
N45 C214 H214 119.0 . . ?
C213 C214 H214 119.0 . . ?
N26 C215 C216 120.4(5) . . ?
N26 C215 C211 111.0(5) . . ?
C216 C215 C211 128.6(5) . . ?
C215 C216 C217 118.1(5) . . ?
C215 C216 C225 134.2(6) . . ?
C217 C216 C225 107.7(5) . . ?
C218 C217 C216 117.4(5) . . ?
C218 C217 C223 133.9(6) . . ?
C216 C217 C223 108.6(5) . . ?
N25 C218 C217 121.5(6) . . ?
N25 C218 C219 112.0(5) . . ?
C217 C218 C219 126.5(5) . . ?
N48 C219 N47 124.9(6) . . ?
N48 C219 C218 119.9(6) . . ?
N47 C219 C218 115.1(6) . . ?
N47 C220 C221 121.2(6) . . ?
N47 C220 H220 119.4 . . ?
C221 C220 H220 119.4 . . ?
C220 C221 C222 117.9(7) . . ?
C220 C221 H221 121.0 . . ?
C222 C221 H221 121.0 . . ?
N48 C222 C221 121.8(7) . . ?
N48 C222 H222 119.1 . . ?
C221 C222 H222 119.1 . . ?
C232 C223 C224 117.9(5) . . ?
C232 C223 C217 136.7(6) . . ?
C224 C223 C217 105.3(5) . . ?
C223 C224 C229 123.1(6) . . ?
C223 C224 C225 113.4(5) . . ?
C229 C224 C225 123.4(6) . . ?
C226 C225 C224 118.0(6) . . ?
C226 C225 C216 137.0(6) . . ?
C224 C225 C216 104.9(5) . . ?
C225 C226 C227 121.5(6) . . ?
C225 C226 H226 119.3 . . ?
C227 C226 H226 119.3 . . ?
C228 C227 C226 118.7(6) . . ?
C228 C227 C237 122.4(6) . . ?
C226 C227 C237 118.8(6) . . ?
C227 C228 C229 122.2(6) . . ?
C227 C228 H228 118.9 . . ?
C229 C228 H228 118.9 . . ?
C224 C229 C230 117.0(6) . . ?
C224 C229 C228 116.1(6) . . ?
C230 C229 C228 126.9(6) . . ?
C231 C230 C229 122.3(6) . . ?
C231 C230 H230 118.9 . . ?
C229 C230 H230 118.9 . . ?
C230 C231 C232 118.7(6) . . ?
C230 C231 C233 120.6(6) . . ?
C232 C231 C233 120.6(6) . . ?
C223 C232 C231 120.9(6) . . ?
C223 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C236 C233 C235 108.8(6) . . ?
C236 C233 C234 108.7(7) . . ?
C235 C233 C234 107.7(6) . . ?
C236 C233 C231 109.1(6) . . ?
C235 C233 C231 109.9(6) . . ?
C234 C233 C231 112.5(6) . . ?
C233 C234 H404 109.5 . . ?
C233 C234 H405 109.5 . . ?
H404 C234 H405 109.5 . . ?
C233 C234 H406 109.5 . . ?
H404 C234 H406 109.5 . . ?
H405 C234 H406 109.5 . . ?
C233 C235 H407 109.5 . . ?
C233 C235 H408 109.5 . . ?
H407 C235 H408 109.5 . . ?
C233 C235 H409 109.5 . . ?
H407 C235 H409 109.5 . . ?
H408 C235 H409 109.5 . . ?
C233 C236 H410 109.5 . . ?
C233 C236 H411 109.5 . . ?
H410 C236 H411 109.5 . . ?
C233 C236 H412 109.5 . . ?
H410 C236 H412 109.5 . . ?
H411 C236 H412 109.5 . . ?
C227 C237 C339 116(2) . . ?
C227 C237 C340 104.6(18) . . ?
C339 C237 C340 107.9(10) . . ?
C227 C237 C338 109(2) . . ?
C339 C237 C338 109.7(9) . . ?
C340 C237 C338 109.0(9) . . ?
C227 C237 C342 109.2(7) . . ?
C227 C237 C343 108.3(6) . . ?
C342 C237 C343 107.7(9) . . ?
C227 C237 C341 113.2(6) . . ?
C339 C237 C341 126(2) . . ?
C342 C237 C341 109.5(8) . . ?
C343 C237 C341 108.7(8) . . ?
C237 C338 H413 109.5 . . ?
C237 C338 H414 109.5 . . ?
C237 C338 H415 109.5 . . ?
C237 C339 H416 109.5 . . ?
C237 C339 H417 109.5 . . ?
C237 C339 H418 109.5 . . ?
C237 C340 H419 109.4 . . ?
C237 C340 H420 109.5 . . ?
H419 C340 H420 109.5 . . ?
C237 C340 H421 109.5 . . ?
H419 C340 H421 109.5 . . ?
H420 C340 H421 109.5 . . ?
C237 C341 H422 109.5 . . ?
C237 C341 H423 109.5 . . ?
H422 C341 H423 109.5 . . ?
C237 C341 H424 109.5 . . ?
H422 C341 H424 109.5 . . ?
H423 C341 H424 109.5 . . ?
C237 C342 H425 109.5 . . ?
C237 C342 H426 109.5 . . ?
H425 C342 H426 109.5 . . ?
C237 C342 H427 109.5 . . ?
H425 C342 H427 109.5 . . ?
H426 C342 H427 109.5 . . ?
C237 C343 H420 100.4 . . ?
C237 C343 H421 103.2 . . ?
H420 C343 H421 91.1 . . ?
C237 C343 H428 109.5 . . ?
C237 C343 H429 109.5 . . ?
H428 C343 H429 109.5 . . ?
C237 C343 H430 109.5 . . ?
H428 C343 H430 109.5 . . ?
H429 C343 H430 109.5 . . ?
F2A P1 F3A 90.7(2) . . ?
F1B P1 F3B 90.7(2) . . ?
F1B P1 F6B 90.6(2) . . ?
F3B P1 F6B 90.5(2) . . ?
F1B P1 F4A 114.2(5) . . ?
F2A P1 F4A 90.5(2) . . ?
F3A P1 F4A 90.5(2) . . ?
F2C P1 F1C 96.4(11) . . ?
F2C P1 F4C 106.4(11) . . ?
F1C P1 F4C 142.5(13) . . ?
F2C P1 F5C 139.3(14) . . ?
F1C P1 F5C 90.9(10) . . ?
F4C P1 F5C 90.7(11) . . ?
F2C P1 F6C 76.3(10) . . ?
F1C P1 F6C 82.8(11) . . ?
F4C P1 F6C 74.5(11) . . ?
F5C P1 F6C 144.4(13) . . ?
F1B P1 F5B 90.2(2) . . ?
F3B P1 F5B 178.9(3) . . ?
F6B P1 F5B 90.1(2) . . ?
F11 P2 F7 91.7(2) . . ?
F11 P2 F10 91.3(2) . . ?
F7 P2 F10 89.7(2) . . ?
F11 P2 F9 91.1(2) . . ?
F7 P2 F9 91.5(2) . . ?
F10 P2 F9 177.3(3) . . ?
F11 P2 F8 178.3(3) . . ?
F7 P2 F8 90.0(2) . . ?
F10 P2 F8 88.9(2) . . ?
F9 P2 F8 88.7(2) . . ?
F11 P2 F12 89.4(2) . . ?
F7 P2 F12 178.9(3) . . ?
F10 P2 F12 90.1(2) . . ?
F9 P2 F12 88.6(2) . . ?
F8 P2 F12 88.9(2) . . ?
F13 P3 F14 91.3(3) . . ?
F13 P3 F18 89.9(3) . . ?
F14 P3 F18 178.4(3) . . ?
F13 P3 F16 90.7(3) . . ?
F14 P3 F16 88.4(3) . . ?
F18 P3 F16 90.5(3) . . ?
F13 P3 F17 179.7(4) . . ?
F14 P3 F17 88.8(3) . . ?
F18 P3 F17 89.9(3) . . ?
F16 P3 F17 89.1(3) . . ?
F13 P3 F15 90.3(3) . . ?
F14 P3 F15 92.9(3) . . ?
F18 P3 F15 88.2(3) . . ?
F16 P3 F15 178.4(4) . . ?
F17 P3 F15 90.0(3) . . ?
F23 P4 F20 92.5(4) . . ?
F23 P4 F22 91.2(3) . . ?
F20 P4 F22 89.5(3) . . ?
F23 P4 F19 89.6(4) . . ?
F20 P4 F19 176.9(4) . . ?
F22 P4 F19 92.7(4) . . ?
F23 P4 F21 89.7(3) . . ?
F20 P4 F21 89.8(3) . . ?
F22 P4 F21 178.8(3) . . ?
F19 P4 F21 88.0(3) . . ?
F23 P4 F24 177.4(3) . . ?
F20 P4 F24 89.4(3) . . ?
F22 P4 F24 90.6(3) . . ?
F19 P4 F24 88.5(4) . . ?
F21 P4 F24 88.5(3) . . ?
F29 P5 F30 90.6(3) . . ?
F29 P5 F28 92.9(3) . . ?
F30 P5 F28 91.2(3) . . ?
F29 P5 F26 91.3(3) . . ?
F30 P5 F26 178.0(3) . . ?
F28 P5 F26 89.5(3) . . ?
F29 P5 F27 177.2(3) . . ?
F30 P5 F27 90.7(3) . . ?
F28 P5 F27 89.6(3) . . ?
F26 P5 F27 87.4(3) . . ?
F29 P5 F25 90.0(3) . . ?
F30 P5 F25 90.6(3) . . ?
F28 P5 F25 176.6(3) . . ?
F26 P5 F25 88.7(3) . . ?
F27 P5 F25 87.5(3) . . ?
F32 P6 F31 178.5(4) . . ?
F32 P6 F36 89.9(5) . . ?
F31 P6 F36 89.6(4) . . ?
F32 P6 F33 91.1(3) . . ?
F31 P6 F33 90.3(3) . . ?
F36 P6 F33 90.4(4) . . ?
F32 P6 F35 87.6(3) . . ?
F31 P6 F35 91.0(3) . . ?
F36 P6 F35 89.7(4) . . ?
F33 P6 F35 178.7(3) . . ?
F32 P6 F34 91.8(4) . . ?
F31 P6 F34 88.7(3) . . ?
F36 P6 F34 176.9(4) . . ?
F33 P6 F34 92.2(4) . . ?
F35 P6 F34 87.8(3) . . ?
F42 P7 F37 93.3(4) . . ?
F42 P7 F40 89.0(4) . . ?
F37 P7 F40 90.4(3) . . ?
F42 P7 F39 93.1(4) . . ?
F37 P7 F39 90.5(3) . . ?
F40 P7 F39 177.6(4) . . ?
F42 P7 F41 178.4(4) . . ?
F37 P7 F41 88.3(4) . . ?
F40 P7 F41 90.9(4) . . ?
F39 P7 F41 86.9(3) . . ?
F42 P7 F38 87.5(3) . . ?
F37 P7 F38 178.9(3) . . ?
F40 P7 F38 90.4(3) . . ?
F39 P7 F38 88.7(3) . . ?
F41 P7 F38 90.9(3) . . ?
F47B P8 F45B 90.8(2) . . ?
F43A P8 F45A 90.99(18) . . ?
F43A P8 F48A 90.99(19) . . ?
F45A P8 F48A 90.41(19) . . ?
F47B P8 F48B 90.6(2) . . ?
F45B P8 F48B 90.4(2) . . ?
F47B P8 F46B 90.6(2) . . ?
F45B P8 F46B 90.2(2) . . ?
F48B P8 F46B 178.6(3) . . ?
F43A P8 F46A 90.11(18) . . ?
F45A P8 F46A 90.36(18) . . ?
F48A P8 F46A 178.6(2) . . ?
F43A P8 F44A 89.97(18) . . ?
F45A P8 F44A 179.0(2) . . ?
F48A P8 F44A 89.39(18) . . ?
F46A P8 F44A 89.82(18) . . ?
F47B P8 F44B 90.3(2) . . ?
F45B P8 F44B 178.8(3) . . ?
F48B P8 F44B 89.8(2) . . ?
F46B P8 F44B 89.6(2) . . ?
F43A P8 F47A 179.0(2) . . ?
F45A P8 F47A 89.66(18) . . ?
F48A P8 F47A 89.76(18) . . ?
F46A P8 F47A 89.13(18) . . ?
F44A P8 F47A 89.38(18) . . ?
F47B P8 F43B 179.4(3) . . ?
F45B P8 F43B 89.7(2) . . ?
F48B P8 F43B 89.2(2) . . ?
F46B P8 F43B 89.6(2) . . ?
F44B P8 F43B 89.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Cu1 N1 N2 -48.8(6) . . . . ?
N9 Cu1 N1 N2 71.4(5) . . . . ?
N23 Cu1 N1 N2 -173.9(5) . . . . ?
N8 Cu1 N1 C98 125.9(5) . . . . ?
N9 Cu1 N1 C98 -113.9(5) . . . . ?
N23 Cu1 N1 C98 0.8(5) . . . . ?
C98 N1 N2 C95 0.9(9) . . . . ?
Cu1 N1 N2 C95 175.3(4) . . . . ?
C98 N1 N2 Cu2 168.9(4) . . . . ?
Cu1 N1 N2 Cu2 -16.7(6) . . . . ?
N3 Cu2 N2 N1 50.1(6) . . . . ?
N21 Cu2 N2 N1 -179.1(5) . . . . ?
N19 Cu2 N2 N1 -60.4(5) . . . . ?
N3 Cu2 N2 C95 -141.4(4) . . . . ?
N21 Cu2 N2 C95 -10.5(4) . . . . ?
N19 Cu2 N2 C95 108.2(5) . . . . ?
N2 Cu2 N3 N4 51.5(6) . . . . ?
N21 Cu2 N3 N4 -62.6(5) . . . . ?
N19 Cu2 N3 N4 178.3(5) . . . . ?
N2 Cu2 N3 C68 -125.6(4) . . . . ?
N21 Cu2 N3 C68 120.3(4) . . . . ?
N19 Cu2 N3 C68 1.2(4) . . . . ?
C68 N3 N4 C65 7.2(8) . . . . ?
Cu2 N3 N4 C65 -169.8(4) . . . . ?
C68 N3 N4 Cu3 -168.9(4) . . . . ?
Cu2 N3 N4 Cu3 14.1(6) . . . . ?
N5 Cu3 N4 N3 -51.4(6) . . . . ?
N17 Cu3 N4 N3 178.7(5) . . . . ?
N15 Cu3 N4 N3 65.2(5) . . . . ?
N5 Cu3 N4 C65 132.4(4) . . . . ?
N17 Cu3 N4 C65 2.5(4) . . . . ?
N15 Cu3 N4 C65 -111.0(5) . . . . ?
N4 Cu3 N5 N6 -41.0(6) . . . . ?
N17 Cu3 N5 N6 73.6(5) . . . . ?
N15 Cu3 N5 N6 -172.9(5) . . . . ?
N4 Cu3 N5 C38 131.0(5) . . . . ?
N17 Cu3 N5 C38 -114.4(5) . . . . ?
N15 Cu3 N5 C38 -0.9(5) . . . . ?
C38 N5 N6 C35 -0.5(9) . . . . ?
Cu3 N5 N6 C35 171.2(4) . . . . ?
C38 N5 N6 Cu4 165.7(5) . . . . ?
Cu3 N5 N6 Cu4 -22.6(6) . . . . ?
N7 Cu4 N6 N5 52.5(6) . . . . ?
N13 Cu4 N6 N5 -174.7(5) . . . . ?
N11 Cu4 N6 N5 -57.0(5) . . . . ?
N7 Cu4 N6 C35 -140.6(4) . . . . ?
N13 Cu4 N6 C35 -7.8(4) . . . . ?
N11 Cu4 N6 C35 109.9(4) . . . . ?
N6 Cu4 N7 N8 53.0(6) . . . . ?
N13 Cu4 N7 N8 -61.0(5) . . . . ?
N11 Cu4 N7 N8 -179.7(5) . . . . ?
N6 Cu4 N7 C8 -135.6(4) . . . . ?
N13 Cu4 N7 C8 110.3(5) . . . . ?
N11 Cu4 N7 C8 -8.4(4) . . . . ?
C8 N7 N8 C1 5.0(8) . . . . ?
Cu4 N7 N8 C1 176.0(4) . . . . ?
C8 N7 N8 Cu1 -159.9(4) . . . . ?
Cu4 N7 N8 Cu1 11.1(6) . . . . ?
N1 Cu1 N8 N7 -45.8(6) . . . . ?
N9 Cu1 N8 N7 178.3(5) . . . . ?
N23 Cu1 N8 N7 64.0(5) . . . . ?
N1 Cu1 N8 C1 148.5(4) . . . . ?
N9 Cu1 N8 C1 12.7(4) . . . . ?
N23 Cu1 N8 C1 -101.6(5) . . . . ?
N1 Cu1 N9 C3 28.3(7) . . . . ?
N8 Cu1 N9 C3 171.2(6) . . . . ?
N23 Cu1 N9 C3 -68.7(6) . . . . ?
N1 Cu1 N9 C2 -145.2(4) . . . . ?
N8 Cu1 N9 C2 -2.2(4) . . . . ?
N23 Cu1 N9 C2 117.8(4) . . . . ?
N7 Cu4 N11 C10 -171.0(6) . . . . ?
N6 Cu4 N11 C10 -35.9(6) . . . . ?
N13 Cu4 N11 C10 61.1(6) . . . . ?
N7 Cu4 N11 C9 -0.5(4) . . . . ?
N6 Cu4 N11 C9 134.7(4) . . . . ?
N13 Cu4 N11 C9 -128.4(4) . . . . ?
N7 Cu4 N13 C34 -37.9(7) . . . . ?
N6 Cu4 N13 C34 -174.7(6) . . . . ?
N11 Cu4 N13 C34 62.3(6) . . . . ?
N7 Cu4 N13 C31 136.0(4) . . . . ?
N6 Cu4 N13 C31 -0.9(4) . . . . ?
N11 Cu4 N13 C31 -123.8(4) . . . . ?
N4 Cu3 N15 C40 40.8(7) . . . . ?
N5 Cu3 N15 C40 -177.2(6) . . . . ?
N17 Cu3 N15 C40 -54.4(6) . . . . ?
N4 Cu3 N15 C39 -150.4(4) . . . . ?
N5 Cu3 N15 C39 -8.4(4) . . . . ?
N17 Cu3 N15 C39 114.4(4) . . . . ?
N4 Cu3 N17 C64 -176.9(6) . . . . ?
N5 Cu3 N17 C64 42.0(6) . . . . ?
N15 Cu3 N17 C64 -52.8(6) . . . . ?
N4 Cu3 N17 C61 -6.3(4) . . . . ?
N5 Cu3 N17 C61 -147.5(4) . . . . ?
N15 Cu3 N17 C61 117.7(4) . . . . ?
N3 Cu2 N19 C70 177.0(6) . . . . ?
N2 Cu2 N19 C70 -45.0(6) . . . . ?
N21 Cu2 N19 C70 52.0(6) . . . . ?
N3 Cu2 N19 C69 4.7(4) . . . . ?
N2 Cu2 N19 C69 142.7(4) . . . . ?
N21 Cu2 N19 C69 -120.3(4) . . . . ?
N3 Cu2 N21 C94 -35.3(7) . . . . ?
N2 Cu2 N21 C94 -174.6(6) . . . . ?
N19 Cu2 N21 C94 63.4(6) . . . . ?
N3 Cu2 N21 C91 143.2(4) . . . . ?
N2 Cu2 N21 C91 3.9(4) . . . . ?
N19 Cu2 N21 C91 -118.1(4) . . . . ?
N1 Cu1 N23 C100 -175.9(6) . . . . ?
N8 Cu1 N23 C100 45.2(6) . . . . ?
N9 Cu1 N23 C100 -49.1(6) . . . . ?
N1 Cu1 N23 C99 -4.4(5) . . . . ?
N8 Cu1 N23 C99 -143.3(4) . . . . ?
N9 Cu1 N23 C99 122.4(5) . . . . ?
N7 N8 C1 C6 -7.8(9) . . . . ?
Cu1 N8 C1 C6 158.0(5) . . . . ?
N7 N8 C1 C2 174.5(5) . . . . ?
Cu1 N8 C1 C2 -19.7(6) . . . . ?
C5 N10 C2 N9 2.7(9) . . . . ?
C5 N10 C2 C1 -179.3(6) . . . . ?
C3 N9 C2 N10 -3.6(9) . . . . ?
Cu1 N9 C2 N10 170.6(5) . . . . ?
C3 N9 C2 C1 178.3(5) . . . . ?
Cu1 N9 C2 C1 -7.5(7) . . . . ?
N8 C1 C2 N10 -160.5(6) . . . . ?
C6 C1 C2 N10 21.9(10) . . . . ?
N8 C1 C2 N9 17.7(8) . . . . ?
C6 C1 C2 N9 -159.8(6) . . . . ?
C2 N9 C3 C4 2.0(9) . . . . ?
Cu1 N9 C3 C4 -171.3(5) . . . . ?
N9 C3 C4 C5 0.3(10) . . . . ?
C2 N10 C5 C4 -0.1(10) . . . . ?
C3 C4 C5 N10 -1.3(10) . . . . ?
N8 C1 C6 C7 1.1(9) . . . . ?
C2 C1 C6 C7 178.5(6) . . . . ?
N8 C1 C6 C15 -171.7(6) . . . . ?
C2 C1 C6 C15 5.7(11) . . . . ?
C1 C6 C7 C8 8.0(8) . . . . ?
C15 C6 C7 C8 -177.4(5) . . . . ?
C1 C6 C7 C13 -168.3(5) . . . . ?
C15 C6 C7 C13 6.3(7) . . . . ?
N8 N7 C8 C7 4.6(9) . . . . ?
Cu4 N7 C8 C7 -166.8(4) . . . . ?
N8 N7 C8 C9 -173.8(5) . . . . ?
Cu4 N7 C8 C9 14.8(7) . . . . ?
C6 C7 C8 N7 -11.0(9) . . . . ?
C13 C7 C8 N7 164.1(6) . . . . ?
C6 C7 C8 C9 167.1(6) . . . . ?
C13 C7 C8 C9 -17.7(11) . . . . ?
C12 N12 C9 N11 -2.2(9) . . . . ?
C12 N12 C9 C8 -179.3(6) . . . . ?
C10 N11 C9 N12 3.2(9) . . . . ?
Cu4 N11 C9 N12 -168.7(5) . . . . ?
C10 N11 C9 C8 -179.7(5) . . . . ?
Cu4 N11 C9 C8 8.4(7) . . . . ?
N7 C8 C9 N12 162.1(5) . . . . ?
C7 C8 C9 N12 -16.1(10) . . . . ?
N7 C8 C9 N11 -15.2(8) . . . . ?
C7 C8 C9 N11 166.5(6) . . . . ?
C9 N11 C10 C11 -1.4(9) . . . . ?
Cu4 N11 C10 C11 168.9(5) . . . . ?
N11 C10 C11 C12 -1.0(10) . . . . ?
C9 N12 C12 C11 -0.5(9) . . . . ?
C10 C11 C12 N12 2.1(10) . . . . ?
C8 C7 C13 C22 -6.0(13) . . . . ?
C6 C7 C13 C22 169.5(7) . . . . ?
C8 C7 C13 C14 179.9(7) . . . . ?
C6 C7 C13 C14 -4.6(7) . . . . ?
C22 C13 C14 C19 1.1(10) . . . . ?
C7 C13 C14 C19 176.5(6) . . . . ?
C22 C13 C14 C15 -174.2(6) . . . . ?
C7 C13 C14 C15 1.1(7) . . . . ?
C19 C14 C15 C16 3.5(10) . . . . ?
C13 C14 C15 C16 178.8(6) . . . . ?
C19 C14 C15 C6 -172.6(6) . . . . ?
C13 C14 C15 C6 2.7(7) . . . . ?
C1 C6 C15 C16 -7.4(13) . . . . ?
C7 C6 C15 C16 179.4(7) . . . . ?
C1 C6 C15 C14 167.7(7) . . . . ?
C7 C6 C15 C14 -5.5(7) . . . . ?
C14 C15 C16 C17 -1.5(9) . . . . ?
C6 C15 C16 C17 173.1(7) . . . . ?
C15 C16 C17 C18 -0.8(10) . . . . ?
C15 C16 C17 C27 -177.7(6) . . . . ?
C16 C17 C18 C19 1.4(10) . . . . ?
C27 C17 C18 C19 178.3(6) . . . . ?
C15 C14 C19 C20 175.0(6) . . . . ?
C13 C14 C19 C20 0.1(10) . . . . ?
C15 C14 C19 C18 -2.9(10) . . . . ?
C13 C14 C19 C18 -177.8(6) . . . . ?
C17 C18 C19 C14 0.4(10) . . . . ?
C17 C18 C19 C20 -177.2(7) . . . . ?
C14 C19 C20 C21 -0.8(10) . . . . ?
C18 C19 C20 C21 176.8(7) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C19 C20 C21 C23 -176.8(7) . . . . ?
C14 C13 C22 C21 -1.6(9) . . . . ?
C7 C13 C22 C21 -175.1(7) . . . . ?
C20 C21 C22 C13 0.9(10) . . . . ?
C23 C21 C22 C13 178.1(6) . . . . ?
C20 C21 C23 C24 -143.2(7) . . . . ?
C22 C21 C23 C24 39.7(9) . . . . ?
C20 C21 C23 C25 97.3(8) . . . . ?
C22 C21 C23 C25 -79.8(8) . . . . ?
C20 C21 C23 C26 -22.4(10) . . . . ?
C22 C21 C23 C26 160.5(7) . . . . ?
C18 C17 C27 C28 -59.8(9) . . . . ?
C16 C17 C27 C28 117.1(7) . . . . ?
C18 C17 C27 C29 180.0(7) . . . . ?
C16 C17 C27 C29 -3.1(10) . . . . ?
C18 C17 C27 C30 60.4(9) . . . . ?
C16 C17 C27 C30 -122.7(7) . . . . ?
C32 N14 C31 N13 -3.2(10) . . . . ?
C32 N14 C31 C35 177.2(6) . . . . ?
C34 N13 C31 N14 3.5(9) . . . . ?
Cu4 N13 C31 N14 -171.0(5) . . . . ?
C34 N13 C31 C35 -176.9(6) . . . . ?
Cu4 N13 C31 C35 8.6(7) . . . . ?
C31 N14 C32 C33 -1.0(10) . . . . ?
N14 C32 C33 C34 4.5(10) . . . . ?
C31 N13 C34 C33 0.4(9) . . . . ?
Cu4 N13 C34 C33 174.1(5) . . . . ?
C32 C33 C34 N13 -4.2(10) . . . . ?
N5 N6 C35 C36 0.3(9) . . . . ?
Cu4 N6 C35 C36 -166.6(5) . . . . ?
N5 N6 C35 C31 -179.1(5) . . . . ?
Cu4 N6 C35 C31 14.0(7) . . . . ?
N14 C31 C35 N6 164.9(6) . . . . ?
N13 C31 C35 N6 -14.8(8) . . . . ?
N14 C31 C35 C36 -14.5(10) . . . . ?
N13 C31 C35 C36 165.9(6) . . . . ?
N6 C35 C36 C37 -0.6(9) . . . . ?
C31 C35 C36 C37 178.7(6) . . . . ?
N6 C35 C36 C45 176.4(7) . . . . ?
C31 C35 C36 C45 -4.3(12) . . . . ?
C35 C36 C37 C38 1.2(9) . . . . ?
C45 C36 C37 C38 -176.6(6) . . . . ?
C35 C36 C37 C43 -177.4(6) . . . . ?
C45 C36 C37 C43 4.7(7) . . . . ?
N6 N5 C38 C37 1.1(9) . . . . ?
Cu3 N5 C38 C37 -170.8(5) . . . . ?
N6 N5 C38 C39 -178.9(5) . . . . ?
Cu3 N5 C38 C39 9.2(7) . . . . ?
C36 C37 C38 N5 -1.4(9) . . . . ?
C43 C37 C38 N5 176.8(7) . . . . ?
C36 C37 C38 C39 178.6(6) . . . . ?
C43 C37 C38 C39 -3.2(12) . . . . ?
C42 N16 C39 N15 -5.3(10) . . . . ?
C42 N16 C39 C38 175.2(6) . . . . ?
C40 N15 C39 N16 6.8(9) . . . . ?
Cu3 N15 C39 N16 -163.7(5) . . . . ?
C40 N15 C39 C38 -173.6(6) . . . . ?
Cu3 N15 C39 C38 15.8(7) . . . . ?
N5 C38 C39 N16 163.0(6) . . . . ?
C37 C38 C39 N16 -17.0(10) . . . . ?
N5 C38 C39 N15 -16.6(8) . . . . ?
C37 C38 C39 N15 163.4(6) . . . . ?
C39 N15 C40 C41 -2.6(9) . . . . ?
Cu3 N15 C40 C41 165.9(5) . . . . ?
N15 C40 C41 C42 -2.6(10) . . . . ?
C39 N16 C42 C41 -0.6(11) . . . . ?
C40 C41 C42 N16 4.3(11) . . . . ?
C38 C37 C43 C52 1.4(14) . . . . ?
C36 C37 C43 C52 179.8(8) . . . . ?
C38 C37 C43 C44 179.3(7) . . . . ?
C36 C37 C43 C44 -2.4(7) . . . . ?
C52 C43 C44 C49 1.1(10) . . . . ?
C37 C43 C44 C49 -177.2(6) . . . . ?
C52 C43 C44 C45 177.4(6) . . . . ?
C37 C43 C44 C45 -1.0(8) . . . . ?
C49 C44 C45 C46 3.3(10) . . . . ?
C43 C44 C45 C46 -172.9(6) . . . . ?
C49 C44 C45 C36 -179.9(6) . . . . ?
C43 C44 C45 C36 3.8(8) . . . . ?
C35 C36 C45 C46 -6.6(14) . . . . ?
C37 C36 C45 C46 170.7(8) . . . . ?
C35 C36 C45 C44 177.6(7) . . . . ?
C37 C36 C45 C44 -5.2(7) . . . . ?
C44 C45 C46 C47 -0.7(10) . . . . ?
C36 C45 C46 C47 -176.1(7) . . . . ?
C45 C46 C47 C48 -2.4(11) . . . . ?
C45 C46 C47 C57 176.6(6) . . . . ?
C46 C47 C48 C49 2.9(11) . . . . ?
C57 C47 C48 C49 -176.0(7) . . . . ?
C45 C44 C49 C50 -178.9(7) . . . . ?
C43 C44 C49 C50 -3.0(10) . . . . ?
C45 C44 C49 C48 -2.8(10) . . . . ?
C43 C44 C49 C48 173.1(7) . . . . ?
C47 C48 C49 C44 -0.4(11) . . . . ?
C47 C48 C49 C50 175.3(7) . . . . ?
C44 C49 C50 C51 2.8(11) . . . . ?
C48 C49 C50 C51 -172.9(7) . . . . ?
C49 C50 C51 C52 -0.8(11) . . . . ?
C49 C50 C51 C53 176.1(7) . . . . ?
C44 C43 C52 C51 1.0(10) . . . . ?
C37 C43 C52 C51 178.6(7) . . . . ?
C50 C51 C52 C43 -1.1(11) . . . . ?
C53 C51 C52 C43 -178.2(6) . . . . ?
C50 C51 C53 C54 6.9(11) . . . . ?
C52 C51 C53 C54 -176.1(7) . . . . ?
C50 C51 C53 C55 127.4(8) . . . . ?
C52 C51 C53 C55 -55.6(9) . . . . ?
C50 C51 C53 C56 -113.9(8) . . . . ?
C52 C51 C53 C56 63.0(8) . . . . ?
C48 C47 C57 C59B -1.0(13) . . . . ?
C46 C47 C57 C59B -179.8(11) . . . . ?
C48 C47 C57 C58B -124.3(11) . . . . ?
C46 C47 C57 C58B 56.8(12) . . . . ?
C48 C47 C57 C60A -177.8(9) . . . . ?
C46 C47 C57 C60A 3.3(11) . . . . ?
C48 C47 C57 C59A 57.0(10) . . . . ?
C46 C47 C57 C59A -121.9(9) . . . . ?
C48 C47 C57 C60B 122.0(12) . . . . ?
C46 C47 C57 C60B -56.9(13) . . . . ?
C48 C47 C57 C58A -60.3(9) . . . . ?
C46 C47 C57 C58A 120.8(8) . . . . ?
C62 N18 C61 N17 -2.6(10) . . . . ?
C62 N18 C61 C65 -179.9(6) . . . . ?
C64 N17 C61 N18 3.4(9) . . . . ?
Cu3 N17 C61 N18 -168.3(5) . . . . ?
C64 N17 C61 C65 -179.2(5) . . . . ?
Cu3 N17 C61 C65 9.0(7) . . . . ?
C61 N18 C62 C63 -0.3(10) . . . . ?
N18 C62 C63 C64 2.0(11) . . . . ?
C61 N17 C64 C63 -1.4(9) . . . . ?
Cu3 N17 C64 C63 168.8(5) . . . . ?
C62 C63 C64 N17 -1.1(10) . . . . ?
N3 N4 C65 C66 1.8(9) . . . . ?
Cu3 N4 C65 C66 178.0(4) . . . . ?
N3 N4 C65 C61 -174.7(5) . . . . ?
Cu3 N4 C65 C61 1.5(7) . . . . ?
N18 C61 C65 N4 170.5(5) . . . . ?
N17 C61 C65 N4 -7.0(8) . . . . ?
N18 C61 C65 C66 -5.7(10) . . . . ?
N17 C61 C65 C66 176.8(6) . . . . ?
N4 C65 C66 C67 -10.8(9) . . . . ?
C61 C65 C66 C67 165.1(6) . . . . ?
N4 C65 C66 C75 170.5(6) . . . . ?
C61 C65 C66 C75 -13.6(11) . . . . ?
C65 C66 C67 C68 10.8(8) . . . . ?
C75 C66 C67 C68 -170.2(5) . . . . ?
C65 C66 C67 C73 -173.7(5) . . . . ?
C75 C66 C67 C73 5.3(7) . . . . ?
N4 N3 C68 C67 -6.7(9) . . . . ?
Cu2 N3 C68 C67 170.4(4) . . . . ?
N4 N3 C68 C69 176.6(5) . . . . ?
Cu2 N3 C68 C69 -6.3(7) . . . . ?
C66 C67 C68 N3 -2.4(9) . . . . ?
C73 C67 C68 N3 -176.3(6) . . . . ?
C66 C67 C68 C69 173.7(6) . . . . ?
C73 C67 C68 C69 -0.1(11) . . . . ?
C72 N20 C69 N19 1.9(10) . . . . ?
C72 N20 C69 C68 -177.7(6) . . . . ?
C70 N19 C69 N20 -2.4(9) . . . . ?
Cu2 N19 C69 N20 170.9(5) . . . . ?
C70 N19 C69 C68 177.2(5) . . . . ?
Cu2 N19 C69 C68 -9.4(7) . . . . ?
N3 C68 C69 N20 -170.1(5) . . . . ?
C67 C68 C69 N20 13.5(10) . . . . ?
N3 C68 C69 N19 10.3(8) . . . . ?
C67 C68 C69 N19 -166.2(6) . . . . ?
C69 N19 C70 C71 -0.1(10) . . . . ?
Cu2 N19 C70 C71 -172.3(5) . . . . ?
N19 C70 C71 C72 2.9(10) . . . . ?
C69 N20 C72 C71 1.1(10) . . . . ?
C70 C71 C72 N20 -3.4(11) . . . . ?
C68 C67 C73 C82 -12.9(13) . . . . ?
C66 C67 C73 C82 172.9(7) . . . . ?
C68 C67 C73 C74 168.8(7) . . . . ?
C66 C67 C73 C74 -5.5(7) . . . . ?
C82 C73 C74 C79 3.7(9) . . . . ?
C67 C73 C74 C79 -177.5(6) . . . . ?
C82 C73 C74 C75 -175.0(6) . . . . ?
C67 C73 C74 C75 3.7(7) . . . . ?
C79 C74 C75 C76 3.1(10) . . . . ?
C73 C74 C75 C76 -178.2(6) . . . . ?
C79 C74 C75 C66 -179.3(6) . . . . ?
C73 C74 C75 C66 -0.6(7) . . . . ?
C65 C66 C75 C76 -7.3(13) . . . . ?
C67 C66 C75 C76 173.9(7) . . . . ?
C65 C66 C75 C74 175.8(6) . . . . ?
C67 C66 C75 C74 -3.0(7) . . . . ?
C74 C75 C76 C77 -3.1(9) . . . . ?
C66 C75 C76 C77 -179.7(7) . . . . ?
C75 C76 C77 C78 1.8(10) . . . . ?
C75 C76 C77 C87 -172.9(6) . . . . ?
C76 C77 C78 C79 -0.4(10) . . . . ?
C87 C77 C78 C79 174.3(6) . . . . ?
C75 C74 C79 C78 -1.7(10) . . . . ?
C73 C74 C79 C78 179.7(6) . . . . ?
C75 C74 C79 C80 176.8(6) . . . . ?
C73 C74 C79 C80 -1.8(10) . . . . ?
C77 C78 C79 C74 0.4(10) . . . . ?
C77 C78 C79 C80 -178.0(7) . . . . ?
C74 C79 C80 C81 -1.0(10) . . . . ?
C78 C79 C80 C81 177.3(7) . . . . ?
C79 C80 C81 C82 1.8(11) . . . . ?
C79 C80 C81 C83 -176.6(6) . . . . ?
C74 C73 C82 C81 -2.9(9) . . . . ?
C67 C73 C82 C81 178.9(7) . . . . ?
C80 C81 C82 C73 0.3(10) . . . . ?
C83 C81 C82 C73 178.8(6) . . . . ?
C80 C81 C83 C84 -127.3(7) . . . . ?
C82 C81 C83 C84 54.3(9) . . . . ?
C80 C81 C83 C86 112.5(7) . . . . ?
C82 C81 C83 C86 -66.0(8) . . . . ?
C80 C81 C83 C85 -7.1(10) . . . . ?
C82 C81 C83 C85 174.4(7) . . . . ?
C78 C77 C87 C89 -77.5(8) . . . . ?
C76 C77 C87 C89 97.1(7) . . . . ?
C78 C77 C87 C90 43.0(9) . . . . ?
C76 C77 C87 C90 -142.4(6) . . . . ?
C78 C77 C87 C88 163.9(7) . . . . ?
C76 C77 C87 C88 -21.5(9) . . . . ?
C92 N22 C91 N21 -5.2(9) . . . . ?
C92 N22 C91 C95 179.2(6) . . . . ?
C94 N21 C91 N22 5.6(9) . . . . ?
Cu2 N21 C91 N22 -173.1(5) . . . . ?
C94 N21 C91 C95 -178.7(5) . . . . ?
Cu2 N21 C91 C95 2.6(7) . . . . ?
C91 N22 C92 C93 0.9(10) . . . . ?
N22 C92 C93 C94 2.5(11) . . . . ?
C91 N21 C94 C93 -1.7(10) . . . . ?
Cu2 N21 C94 C93 176.8(5) . . . . ?
C92 C93 C94 N21 -2.0(10) . . . . ?
N1 N2 C95 C96 1.2(9) . . . . ?
Cu2 N2 C95 C96 -167.3(5) . . . . ?
N1 N2 C95 C91 -177.2(5) . . . . ?
Cu2 N2 C95 C91 14.3(7) . . . . ?
N22 C91 C95 N2 165.1(5) . . . . ?
N21 C91 C95 N2 -11.0(8) . . . . ?
N22 C91 C95 C96 -13.1(10) . . . . ?
N21 C91 C95 C96 170.8(6) . . . . ?
N2 C95 C96 C97 -1.9(9) . . . . ?
C91 C95 C96 C97 176.2(6) . . . . ?
N2 C95 C96 C105 175.8(6) . . . . ?
C91 C95 C96 C105 -6.1(12) . . . . ?
C95 C96 C97 C98 0.6(9) . . . . ?
C105 C96 C97 C98 -177.7(6) . . . . ?
C95 C96 C97 C103 -179.6(6) . . . . ?
C105 C96 C97 C103 2.2(7) . . . . ?
N2 N1 C98 C97 -2.2(9) . . . . ?
Cu1 N1 C98 C97 -176.7(5) . . . . ?
N2 N1 C98 C99 177.1(5) . . . . ?
Cu1 N1 C98 C99 2.6(7) . . . . ?
C96 C97 C98 N1 1.4(9) . . . . ?
C103 C97 C98 N1 -178.4(7) . . . . ?
C96 C97 C98 C99 -177.8(6) . . . . ?
C103 C97 C98 C99 2.4(12) . . . . ?
C102 N24 C99 N23 -0.1(10) . . . . ?
C102 N24 C99 C98 179.8(6) . . . . ?
C100 N23 C99 N24 -0.7(10) . . . . ?
Cu1 N23 C99 N24 -173.1(5) . . . . ?
C100 N23 C99 C98 179.4(6) . . . . ?
Cu1 N23 C99 C98 7.1(7) . . . . ?
N1 C98 C99 N24 173.8(6) . . . . ?
C97 C98 C99 N24 -6.9(10) . . . . ?
N1 C98 C99 N23 -6.3(8) . . . . ?
C97 C98 C99 N23 173.0(6) . . . . ?
C99 N23 C100 C101 1.2(10) . . . . ?
Cu1 N23 C100 C101 172.5(5) . . . . ?
N23 C100 C101 C102 -1.1(11) . . . . ?
C99 N24 C102 C101 0.3(10) . . . . ?
C100 C101 C102 N24 0.2(11) . . . . ?
C98 C97 C103 C112 3.3(14) . . . . ?
C96 C97 C103 C112 -176.4(8) . . . . ?
C98 C97 C103 C104 179.2(7) . . . . ?
C96 C97 C103 C104 -0.6(7) . . . . ?
C112 C103 C104 C105 175.4(6) . . . . ?
C97 C103 C104 C105 -1.4(8) . . . . ?
C112 C103 C104 C109 0.9(10) . . . . ?
C97 C103 C104 C109 -175.9(6) . . . . ?
C109 C104 C105 C106 2.7(10) . . . . ?
C103 C104 C105 C106 -171.8(6) . . . . ?
C109 C104 C105 C96 177.2(6) . . . . ?
C103 C104 C105 C96 2.7(8) . . . . ?
C95 C96 C105 C106 -7.8(14) . . . . ?
C97 C96 C105 C106 170.1(8) . . . . ?
C95 C96 C105 C104 179.2(7) . . . . ?
C97 C96 C105 C104 -2.9(7) . . . . ?
C104 C105 C106 C107 -2.4(10) . . . . ?
C96 C105 C106 C107 -174.6(7) . . . . ?
C105 C106 C107 C108 0.0(10) . . . . ?
C105 C106 C107 C117 177.8(6) . . . . ?
C106 C107 C108 C109 2.3(11) . . . . ?
C117 C107 C108 C109 -175.5(7) . . . . ?
C105 C104 C109 C108 -0.5(11) . . . . ?
C103 C104 C109 C108 173.6(7) . . . . ?
C105 C104 C109 C110 -176.2(7) . . . . ?
C103 C104 C109 C110 -2.1(10) . . . . ?
C107 C108 C109 C104 -2.0(11) . . . . ?
C107 C108 C109 C110 173.3(7) . . . . ?
C104 C109 C110 C111 2.7(11) . . . . ?
C108 C109 C110 C111 -172.6(7) . . . . ?
C109 C110 C111 C112 -1.9(11) . . . . ?
C109 C110 C111 C113 176.2(7) . . . . ?
C104 C103 C112 C111 0.0(10) . . . . ?
C97 C103 C112 C111 175.4(7) . . . . ?
C110 C111 C112 C103 0.5(11) . . . . ?
C113 C111 C112 C103 -177.7(7) . . . . ?
C110 C111 C113 C318 137.1(10) . . . . ?
C112 C111 C113 C318 -44.7(11) . . . . ?
C110 C111 C113 C317 13.8(13) . . . . ?
C112 C111 C113 C317 -168.1(10) . . . . ?
C110 C111 C113 C319 -106.5(10) . . . . ?
C112 C111 C113 C319 71.6(10) . . . . ?
C110 C111 C113 C316 -163.6(14) . . . . ?
C112 C111 C113 C316 14.5(15) . . . . ?
C110 C111 C113 C314 -39.9(16) . . . . ?
C112 C111 C113 C314 138.2(14) . . . . ?
C110 C111 C113 C315 78.4(14) . . . . ?
C112 C111 C113 C315 -103.5(14) . . . . ?
C108 C107 C117 C321 -130.6(11) . . . . ?
C106 C107 C117 C321 51.6(12) . . . . ?
C108 C107 C117 C323 66.3(12) . . . . ?
C106 C107 C117 C323 -111.5(12) . . . . ?
C108 C107 C117 C324 -171.5(12) . . . . ?
C106 C107 C117 C324 10.8(14) . . . . ?
C108 C107 C117 C322 -5.5(13) . . . . ?
C106 C107 C117 C322 176.8(10) . . . . ?
C108 C107 C117 C320 111.0(10) . . . . ?
C106 C107 C117 C320 -66.7(10) . . . . ?
C108 C107 C117 C325 -50.1(13) . . . . ?
C106 C107 C117 C325 132.2(12) . . . . ?
N32 Cu5 N25 N26 -44.5(6) . . . . ?
N47 Cu5 N25 N26 -174.8(5) . . . . ?
N33 Cu5 N25 N26 83.6(5) . . . . ?
N32 Cu5 N25 C218 124.6(5) . . . . ?
N47 Cu5 N25 C218 -5.7(5) . . . . ?
N33 Cu5 N25 C218 -107.4(5) . . . . ?
C218 N25 N26 C215 -2.6(9) . . . . ?
Cu5 N25 N26 C215 166.0(5) . . . . ?
C218 N25 N26 Cu6 168.6(5) . . . . ?
Cu5 N25 N26 Cu6 -22.8(6) . . . . ?
N27 Cu6 N26 N25 46.0(6) . . . . ?
N45 Cu6 N26 N25 -175.1(5) . . . . ?
N43 Cu6 N26 N25 -54.7(5) . . . . ?
N27 Cu6 N26 C215 -142.5(4) . . . . ?
N45 Cu6 N26 C215 -3.5(5) . . . . ?
N43 Cu6 N26 C215 116.8(5) . . . . ?
N45 Cu6 N27 N28 -56.7(5) . . . . ?
N26 Cu6 N27 N28 61.4(5) . . . . ?
N43 Cu6 N27 N28 179.9(5) . . . . ?
N45 Cu6 N27 C188 124.5(5) . . . . ?
N26 Cu6 N27 C188 -117.4(5) . . . . ?
N43 Cu6 N27 C188 1.1(4) . . . . ?
C188 N27 N28 C185 4.0(8) . . . . ?
Cu6 N27 N28 C185 -174.7(4) . . . . ?
C188 N27 N28 Cu7 -174.1(4) . . . . ?
Cu6 N27 N28 Cu7 7.2(6) . . . . ?
N29 Cu7 N28 N27 -49.5(6) . . . . ?
N41 Cu7 N28 N27 -177.4(5) . . . . ?
N39 Cu7 N28 N27 66.8(5) . . . . ?
N29 Cu7 N28 C185 132.4(4) . . . . ?
N41 Cu7 N28 C185 4.4(4) . . . . ?
N39 Cu7 N28 C185 -111.4(5) . . . . ?
N28 Cu7 N29 N30 -46.6(6) . . . . ?
N41 Cu7 N29 N30 65.1(5) . . . . ?
N39 Cu7 N29 N30 -179.9(5) . . . . ?
N28 Cu7 N29 C158 137.2(4) . . . . ?
N41 Cu7 N29 C158 -111.1(5) . . . . ?
N39 Cu7 N29 C158 3.9(5) . . . . ?
C158 N29 N30 C155 -4.3(9) . . . . ?
Cu7 N29 N30 C155 179.7(4) . . . . ?
C158 N29 N30 Cu8 162.0(5) . . . . ?
Cu7 N29 N30 Cu8 -14.0(6) . . . . ?
N31 Cu8 N30 N29 44.0(6) . . . . ?
N35 Cu8 N30 N29 -69.9(5) . . . . ?
N37 Cu8 N30 N29 -178.0(5) . . . . ?
N31 Cu8 N30 C155 -149.1(4) . . . . ?
N35 Cu8 N30 C155 97.0(5) . . . . ?
N37 Cu8 N30 C155 -11.1(5) . . . . ?
N30 Cu8 N31 N32 56.1(6) . . . . ?
N35 Cu8 N31 N32 -175.9(4) . . . . ?
N37 Cu8 N31 N32 -67.7(5) . . . . ?
N30 Cu8 N31 C128 -132.2(4) . . . . ?
N35 Cu8 N31 C128 -4.2(4) . . . . ?
N37 Cu8 N31 C128 104.0(5) . . . . ?
C128 N31 N32 C121 4.3(8) . . . . ?
Cu8 N31 N32 C121 175.7(4) . . . . ?
C128 N31 N32 Cu5 -163.3(4) . . . . ?
Cu8 N31 N32 Cu5 8.1(6) . . . . ?
N25 Cu5 N32 N31 -44.1(6) . . . . ?
N47 Cu5 N32 N31 72.3(5) . . . . ?
N33 Cu5 N32 N31 173.6(4) . . . . ?
N25 Cu5 N32 C121 148.0(4) . . . . ?
N47 Cu5 N32 C121 -95.5(5) . . . . ?
N33 Cu5 N32 C121 5.8(4) . . . . ?
N25 Cu5 N33 C123 28.5(7) . . . . ?
N32 Cu5 N33 C123 177.8(6) . . . . ?
N47 Cu5 N33 C123 -60.8(6) . . . . ?
N25 Cu5 N33 C122 -148.7(4) . . . . ?
N32 Cu5 N33 C122 0.6(4) . . . . ?
N47 Cu5 N33 C122 122.0(4) . . . . ?
N31 Cu8 N35 C130 -177.9(7) . . . . ?
N30 Cu8 N35 C130 -35.5(7) . . . . ?
N37 Cu8 N35 C130 55.6(7) . . . . ?
N31 Cu8 N35 C129 1.2(4) . . . . ?
N30 Cu8 N35 C129 143.6(4) . . . . ?
N37 Cu8 N35 C129 -125.3(4) . . . . ?
N31 Cu8 N37 C154 -26.5(7) . . . . ?
N30 Cu8 N37 C154 -172.8(7) . . . . ?
N35 Cu8 N37 C154 66.6(7) . . . . ?
N31 Cu8 N37 C151 149.9(4) . . . . ?
N30 Cu8 N37 C151 3.6(5) . . . . ?
N35 Cu8 N37 C151 -117.0(5) . . . . ?
N28 Cu7 N39 C160 38.7(7) . . . . ?
N29 Cu7 N39 C160 178.3(6) . . . . ?
N41 Cu7 N39 C160 -59.5(7) . . . . ?
N28 Cu7 N39 C159 -140.5(4) . . . . ?
N29 Cu7 N39 C159 -0.9(5) . . . . ?
N41 Cu7 N39 C159 121.3(5) . . . . ?
N28 Cu7 N41 C184 179.0(6) . . . . ?
N29 Cu7 N41 C184 41.2(7) . . . . ?
N39 Cu7 N41 C184 -54.3(6) . . . . ?
N28 Cu7 N41 C181 -1.5(4) . . . . ?
N29 Cu7 N41 C181 -139.4(4) . . . . ?
N39 Cu7 N41 C181 125.2(4) . . . . ?
N27 Cu6 N43 C190 -175.7(6) . . . . ?
N45 Cu6 N43 C190 50.0(6) . . . . ?
N26 Cu6 N43 C190 -46.4(6) . . . . ?
N27 Cu6 N43 C189 -6.0(4) . . . . ?
N45 Cu6 N43 C189 -140.3(4) . . . . ?
N26 Cu6 N43 C189 123.3(4) . . . . ?
N27 Cu6 N45 C214 -47.9(7) . . . . ?
N26 Cu6 N45 C214 176.0(6) . . . . ?
N43 Cu6 N45 C214 58.5(6) . . . . ?
N27 Cu6 N45 C211 136.1(4) . . . . ?
N26 Cu6 N45 C211 0.0(5) . . . . ?
N43 Cu6 N45 C211 -117.5(5) . . . . ?
N25 Cu5 N47 C220 -169.2(6) . . . . ?
N32 Cu5 N47 C220 46.1(7) . . . . ?
N33 Cu5 N47 C220 -40.1(6) . . . . ?
N25 Cu5 N47 C219 -6.0(5) . . . . ?
N32 Cu5 N47 C219 -150.6(4) . . . . ?
N33 Cu5 N47 C219 123.2(5) . . . . ?
N31 N32 C121 C126 -1.7(8) . . . . ?
Cu5 N32 C121 C126 165.9(4) . . . . ?
N31 N32 C121 C122 -177.9(5) . . . . ?
Cu5 N32 C121 C122 -10.3(6) . . . . ?
C125 N34 C122 N33 2.7(9) . . . . ?
C125 N34 C122 C121 -177.4(6) . . . . ?
C123 N33 C122 N34 -3.8(9) . . . . ?
Cu5 N33 C122 N34 173.8(5) . . . . ?
C123 N33 C122 C121 176.2(6) . . . . ?
Cu5 N33 C122 C121 -6.2(7) . . . . ?
N32 C121 C122 N34 -169.4(5) . . . . ?
C126 C121 C122 N34 14.7(10) . . . . ?
N32 C121 C122 N33 10.5(8) . . . . ?
C126 C121 C122 N33 -165.3(6) . . . . ?
C122 N33 C123 C124 1.7(10) . . . . ?
Cu5 N33 C123 C124 -175.5(5) . . . . ?
N33 C123 C124 C125 1.3(10) . . . . ?
C122 N34 C125 C124 0.7(10) . . . . ?
C123 C124 C125 N34 -2.6(11) . . . . ?
N32 C121 C126 C127 -3.0(8) . . . . ?
C122 C121 C126 C127 172.5(6) . . . . ?
N32 C121 C126 C135 -176.8(6) . . . . ?
C122 C121 C126 C135 -1.3(11) . . . . ?
C121 C126 C127 C128 5.1(8) . . . . ?
C135 C126 C127 C128 -179.6(5) . . . . ?
C121 C126 C127 C133 -172.9(5) . . . . ?
C135 C126 C127 C133 2.4(6) . . . . ?
N32 N31 C128 C127 -1.9(8) . . . . ?
Cu8 N31 C128 C127 -173.4(4) . . . . ?
N32 N31 C128 C129 177.4(5) . . . . ?
Cu8 N31 C128 C129 5.9(6) . . . . ?
C126 C127 C128 N31 -2.8(8) . . . . ?
C133 C127 C128 N31 174.6(6) . . . . ?
C126 C127 C128 C129 178.0(6) . . . . ?
C133 C127 C128 C129 -4.6(11) . . . . ?
C132 N36 C129 N35 -0.5(10) . . . . ?
C132 N36 C129 C128 178.2(6) . . . . ?
C130 N35 C129 N36 -0.5(10) . . . . ?
Cu8 N35 C129 N36 -179.7(5) . . . . ?
C130 N35 C129 C128 -179.2(6) . . . . ?
Cu8 N35 C129 C128 1.6(7) . . . . ?
N31 C128 C129 N36 176.4(6) . . . . ?
C127 C128 C129 N36 -4.3(10) . . . . ?
N31 C128 C129 N35 -4.7(8) . . . . ?
C127 C128 C129 N35 174.5(6) . . . . ?
C129 N35 C130 C131 1.9(11) . . . . ?
Cu8 N35 C130 C131 -179.0(6) . . . . ?
N35 C130 C131 C132 -2.3(12) . . . . ?
C129 N36 C132 C131 0.1(11) . . . . ?
C130 C131 C132 N36 1.2(11) . . . . ?
C128 C127 C133 C142 -5.1(13) . . . . ?
C126 C127 C133 C142 172.5(8) . . . . ?
C128 C127 C133 C134 -178.7(6) . . . . ?
C126 C127 C133 C134 -1.1(6) . . . . ?
C142 C133 C134 C135 -175.7(6) . . . . ?
C127 C133 C134 C135 -0.7(7) . . . . ?
C142 C133 C134 C139 2.1(10) . . . . ?
C127 C133 C134 C139 177.1(6) . . . . ?
C139 C134 C135 C136 3.0(9) . . . . ?
C133 C134 C135 C136 -179.3(6) . . . . ?
C139 C134 C135 C126 -175.7(6) . . . . ?
C133 C134 C135 C126 2.1(7) . . . . ?
C121 C126 C135 C136 -6.7(12) . . . . ?
C127 C126 C135 C136 179.1(7) . . . . ?
C121 C126 C135 C134 171.5(7) . . . . ?
C127 C126 C135 C134 -2.7(6) . . . . ?
C134 C135 C136 C137 -1.8(9) . . . . ?
C126 C135 C136 C137 176.2(7) . . . . ?
C135 C136 C137 C138 0.1(10) . . . . ?
C135 C136 C137 C147 -179.0(6) . . . . ?
C136 C137 C138 C139 0.8(11) . . . . ?
C147 C137 C138 C139 179.9(7) . . . . ?
C137 C138 C139 C140 -179.1(7) . . . . ?
C137 C138 C139 C134 0.2(10) . . . . ?
C135 C134 C139 C138 -2.2(10) . . . . ?
C133 C134 C139 C138 -179.7(6) . . . . ?
C135 C134 C139 C140 177.3(6) . . . . ?
C133 C134 C139 C140 -0.3(10) . . . . ?
C138 C139 C140 C141 178.1(7) . . . . ?
C134 C139 C140 C141 -1.3(11) . . . . ?
C139 C140 C141 C142 0.9(12) . . . . ?
C139 C140 C141 C143 -177.3(8) . . . . ?
C134 C133 C142 C141 -2.4(10) . . . . ?
C127 C133 C142 C141 -175.4(7) . . . . ?
C140 C141 C142 C133 1.0(11) . . . . ?
C143 C141 C142 C133 179.3(7) . . . . ?
C140 C141 C143 C146 -132.7(8) . . . . ?
C142 C141 C143 C146 49.1(10) . . . . ?
C140 C141 C143 C145 107.8(9) . . . . ?
C142 C141 C143 C145 -70.4(9) . . . . ?
C140 C141 C143 C144 -10.8(13) . . . . ?
C142 C141 C143 C144 171.0(9) . . . . ?
C138 C137 C147 C148 60.4(9) . . . . ?
C136 C137 C147 C148 -120.5(8) . . . . ?
C138 C137 C147 C150 -59.0(9) . . . . ?
C136 C137 C147 C150 120.1(8) . . . . ?
C138 C137 C147 C149 -178.8(7) . . . . ?
C136 C137 C147 C149 0.2(10) . . . . ?
C152 N38 C151 N37 -1.7(10) . . . . ?
C152 N38 C151 C155 -179.9(6) . . . . ?
C154 N37 C151 N38 2.3(10) . . . . ?
Cu8 N37 C151 N38 -174.6(5) . . . . ?
C154 N37 C151 C155 -179.5(6) . . . . ?
Cu8 N37 C151 C155 3.7(7) . . . . ?
C151 N38 C152 C153 -0.1(11) . . . . ?
N38 C152 C153 C154 1.2(12) . . . . ?
C151 N37 C154 C153 -1.0(11) . . . . ?
Cu8 N37 C154 C153 175.3(5) . . . . ?
C152 C153 C154 N37 -0.6(11) . . . . ?
N29 N30 C155 C156 6.3(9) . . . . ?
Cu8 N30 C155 C156 -160.5(5) . . . . ?
N29 N30 C155 C151 -177.7(5) . . . . ?
Cu8 N30 C155 C151 15.5(7) . . . . ?
N38 C151 C155 N30 166.0(6) . . . . ?
N37 C151 C155 N30 -12.3(8) . . . . ?
N38 C151 C155 C156 -18.4(10) . . . . ?
N37 C151 C155 C156 163.3(6) . . . . ?
N30 C155 C156 C157 -2.4(9) . . . . ?
C151 C155 C156 C157 -177.6(6) . . . . ?
N30 C155 C156 C165 169.5(6) . . . . ?
C151 C155 C156 C165 -5.8(12) . . . . ?
C155 C156 C157 C158 -3.3(9) . . . . ?
C165 C156 C157 C158 -177.1(6) . . . . ?
C155 C156 C157 C163 171.5(6) . . . . ?
C165 C156 C157 C163 -2.3(7) . . . . ?
N30 N29 C158 C157 -1.8(9) . . . . ?
Cu7 N29 C158 C157 174.4(5) . . . . ?
N30 N29 C158 C159 178.2(5) . . . . ?
Cu7 N29 C158 C159 -5.7(7) . . . . ?
C156 C157 C158 N29 5.4(9) . . . . ?
C163 C157 C158 N29 -167.7(7) . . . . ?
C156 C157 C158 C159 -174.5(6) . . . . ?
C163 C157 C158 C159 12.3(12) . . . . ?
C162 N40 C159 N39 2.0(10) . . . . ?
C162 N40 C159 C158 -179.2(6) . . . . ?
C160 N39 C159 N40 -2.2(10) . . . . ?
Cu7 N39 C159 N40 177.0(5) . . . . ?
C160 N39 C159 C158 178.9(6) . . . . ?
Cu7 N39 C159 C158 -1.8(7) . . . . ?
N29 C158 C159 N40 -174.1(6) . . . . ?
C157 C158 C159 N40 5.8(10) . . . . ?
N29 C158 C159 N39 4.8(8) . . . . ?
C157 C158 C159 N39 -175.3(6) . . . . ?
C159 N39 C160 C161 1.0(10) . . . . ?
Cu7 N39 C160 C161 -178.2(5) . . . . ?
N39 C160 C161 C162 0.3(11) . . . . ?
C159 N40 C162 C161 -0.5(10) . . . . ?
C160 C161 C162 N40 -0.6(11) . . . . ?
C158 C157 C163 C172 2.8(14) . . . . ?
C156 C157 C163 C172 -170.9(8) . . . . ?
C158 C157 C163 C164 174.6(7) . . . . ?
C156 C157 C163 C164 0.9(7) . . . . ?
C172 C163 C164 C169 -1.4(10) . . . . ?
C157 C163 C164 C169 -174.9(6) . . . . ?
C172 C163 C164 C165 174.4(6) . . . . ?
C157 C163 C164 C165 0.9(8) . . . . ?
C169 C164 C165 C166 -1.7(10) . . . . ?
C163 C164 C165 C166 -177.5(6) . . . . ?
C169 C164 C165 C156 173.5(6) . . . . ?
C163 C164 C165 C156 -2.3(8) . . . . ?
C155 C156 C165 C166 4.2(13) . . . . ?
C157 C156 C165 C166 176.7(8) . . . . ?
C155 C156 C165 C164 -169.7(7) . . . . ?
C157 C156 C165 C164 2.8(7) . . . . ?
C164 C165 C166 C167 2.4(10) . . . . ?
C156 C165 C166 C167 -170.9(7) . . . . ?
C165 C166 C167 C168 -2.1(11) . . . . ?
C165 C166 C167 C177 178.8(7) . . . . ?
C166 C167 C168 C169 1.1(12) . . . . ?
C177 C167 C168 C169 -179.9(8) . . . . ?
C165 C164 C169 C170 -175.6(7) . . . . ?
C163 C164 C169 C170 -0.2(11) . . . . ?
C165 C164 C169 C168 0.6(10) . . . . ?
C163 C164 C169 C168 176.0(7) . . . . ?
C167 C168 C169 C164 -0.3(11) . . . . ?
C167 C168 C169 C170 175.5(8) . . . . ?
C164 C169 C170 C171 2.1(11) . . . . ?
C168 C169 C170 C171 -173.6(8) . . . . ?
C169 C170 C171 C172 -2.5(11) . . . . ?
C169 C170 C171 C173 177.0(7) . . . . ?
C164 C163 C172 C171 1.1(10) . . . . ?
C157 C163 C172 C171 172.1(7) . . . . ?
C170 C171 C172 C163 0.8(10) . . . . ?
C173 C171 C172 C163 -178.7(6) . . . . ?
C170 C171 C173 C175 -118.9(7) . . . . ?
C172 C171 C173 C175 60.6(8) . . . . ?
C170 C171 C173 C176 121.0(7) . . . . ?
C172 C171 C173 C176 -59.4(8) . . . . ?
C170 C171 C173 C174 1.1(10) . . . . ?
C172 C171 C173 C174 -179.3(7) . . . . ?
C168 C167 C177 C180 41.9(11) . . . . ?
C166 C167 C177 C180 -139.0(8) . . . . ?
C168 C167 C177 C179 166.8(9) . . . . ?
C166 C167 C177 C179 -14.2(12) . . . . ?
C168 C167 C177 C178 -74.8(10) . . . . ?
C166 C167 C177 C178 104.3(8) . . . . ?
C182 N42 C181 N41 1.9(10) . . . . ?
C182 N42 C181 C185 -178.7(6) . . . . ?
C184 N41 C181 N42 -2.3(9) . . . . ?
Cu7 N41 C181 N42 178.2(5) . . . . ?
C184 N41 C181 C185 178.3(5) . . . . ?
Cu7 N41 C181 C185 -1.2(7) . . . . ?
C181 N42 C182 C183 0.4(10) . . . . ?
N42 C182 C183 C184 -2.1(11) . . . . ?
C181 N41 C184 C183 0.4(10) . . . . ?
Cu7 N41 C184 C183 179.8(5) . . . . ?
C182 C183 C184 N41 1.7(11) . . . . ?
N27 N28 C185 C186 -5.1(9) . . . . ?
Cu7 N28 C185 C186 173.0(4) . . . . ?
N27 N28 C185 C181 175.8(5) . . . . ?
Cu7 N28 C185 C181 -6.0(7) . . . . ?
N42 C181 C185 N28 -174.8(6) . . . . ?
N41 C181 C185 N28 4.6(8) . . . . ?
N42 C181 C185 C186 6.2(10) . . . . ?
N41 C181 C185 C186 -174.4(6) . . . . ?
N28 C185 C186 C187 -0.4(9) . . . . ?
C181 C185 C186 C187 178.5(6) . . . . ?
N28 C185 C186 C195 -178.2(6) . . . . ?
C181 C185 C186 C195 0.8(11) . . . . ?
C185 C186 C187 C188 6.8(9) . . . . ?
C195 C186 C187 C188 -174.9(5) . . . . ?
C185 C186 C187 C193 -174.6(5) . . . . ?
C195 C186 C187 C193 3.7(7) . . . . ?
N28 N27 C188 C187 2.7(9) . . . . ?
Cu6 N27 C188 C187 -178.6(4) . . . . ?
N28 N27 C188 C189 -175.3(5) . . . . ?
Cu6 N27 C188 C189 3.5(7) . . . . ?
C186 C187 C188 N27 -8.1(9) . . . . ?
C193 C187 C188 N27 173.8(6) . . . . ?
C186 C187 C188 C189 169.6(6) . . . . ?
C193 C187 C188 C189 -8.6(12) . . . . ?
C192 N44 C189 N43 -3.4(9) . . . . ?
C192 N44 C189 C188 -179.8(6) . . . . ?
C190 N43 C189 N44 4.3(9) . . . . ?
Cu6 N43 C189 N44 -166.8(5) . . . . ?
C190 N43 C189 C188 -179.2(5) . . . . ?
Cu6 N43 C189 C188 9.6(7) . . . . ?
N27 C188 C189 N44 168.1(5) . . . . ?
C187 C188 C189 N44 -9.7(10) . . . . ?
N27 C188 C189 N43 -8.6(8) . . . . ?
C187 C188 C189 N43 173.6(6) . . . . ?
C189 N43 C190 C191 -1.1(9) . . . . ?
Cu6 N43 C190 C191 168.3(5) . . . . ?
N43 C190 C191 C192 -2.4(10) . . . . ?
C189 N44 C192 C191 -0.6(9) . . . . ?
C190 C191 C192 N44 3.4(10) . . . . ?
C188 C187 C193 C202 -8.9(13) . . . . ?
C186 C187 C193 C202 172.8(7) . . . . ?
C188 C187 C193 C194 174.4(7) . . . . ?
C186 C187 C193 C194 -3.9(7) . . . . ?
C202 C193 C194 C199 1.5(10) . . . . ?
C187 C193 C194 C199 179.0(6) . . . . ?
C202 C193 C194 C195 -174.7(6) . . . . ?
C187 C193 C194 C195 2.8(7) . . . . ?
C199 C194 C195 C196 3.1(10) . . . . ?
C193 C194 C195 C196 179.3(6) . . . . ?
C199 C194 C195 C186 -176.8(6) . . . . ?
C193 C194 C195 C186 -0.6(7) . . . . ?
C185 C186 C195 C196 -3.9(13) . . . . ?
C187 C186 C195 C196 178.2(7) . . . . ?
C185 C186 C195 C194 175.9(7) . . . . ?
C187 C186 C195 C194 -2.0(7) . . . . ?
C194 C195 C196 C197 -1.3(10) . . . . ?
C186 C195 C196 C197 178.5(7) . . . . ?
C195 C196 C197 C198 -0.3(10) . . . . ?
C195 C196 C197 C207 -176.2(6) . . . . ?
C196 C197 C198 C199 0.3(11) . . . . ?
C207 C197 C198 C199 176.3(7) . . . . ?
C195 C194 C199 C198 -3.0(10) . . . . ?
C193 C194 C199 C198 -178.8(6) . . . . ?
C195 C194 C199 C200 175.9(6) . . . . ?
C193 C194 C199 C200 0.1(10) . . . . ?
C197 C198 C199 C194 1.3(11) . . . . ?
C197 C198 C199 C200 -177.6(7) . . . . ?
C194 C199 C200 C201 -1.1(11) . . . . ?
C198 C199 C200 C201 177.7(7) . . . . ?
C199 C200 C201 C202 0.5(11) . . . . ?
C199 C200 C201 C203 -177.3(7) . . . . ?
C194 C193 C202 C201 -2.2(9) . . . . ?
C187 C193 C202 C201 -178.6(7) . . . . ?
C200 C201 C202 C193 1.3(10) . . . . ?
C203 C201 C202 C193 179.1(6) . . . . ?
C200 C201 C203 C205 -19.6(11) . . . . ?
C202 C201 C203 C205 162.7(7) . . . . ?
C200 C201 C203 C206 101.2(8) . . . . ?
C202 C201 C203 C206 -76.5(8) . . . . ?
C200 C201 C203 C204 -139.4(7) . . . . ?
C202 C201 C203 C204 42.8(9) . . . . ?
C198 C197 C207 C209 -73.5(8) . . . . ?
C196 C197 C207 C209 102.4(7) . . . . ?
C198 C197 C207 C210 166.1(7) . . . . ?
C196 C197 C207 C210 -18.0(10) . . . . ?
C198 C197 C207 C208 46.6(9) . . . . ?
C196 C197 C207 C208 -137.4(7) . . . . ?
C212 N46 C211 N45 -5.3(10) . . . . ?
C212 N46 C211 C215 173.4(6) . . . . ?
C214 N45 C211 N46 5.5(10) . . . . ?
Cu6 N45 C211 N46 -178.1(5) . . . . ?
C214 N45 C211 C215 -173.3(6) . . . . ?
Cu6 N45 C211 C215 3.2(7) . . . . ?
C211 N46 C212 C213 1.1(11) . . . . ?
N46 C212 C213 C214 2.7(12) . . . . ?
C211 N45 C214 C213 -1.2(10) . . . . ?
Cu6 N45 C214 C213 -177.1(5) . . . . ?
C212 C213 C214 N45 -2.5(11) . . . . ?
N25 N26 C215 C216 -2.1(9) . . . . ?
Cu6 N26 C215 C216 -173.6(5) . . . . ?
N25 N26 C215 C211 177.5(5) . . . . ?
Cu6 N26 C215 C211 5.9(7) . . . . ?
N46 C211 C215 N26 175.3(6) . . . . ?
N45 C211 C215 N26 -5.9(8) . . . . ?
N46 C211 C215 C216 -5.2(10) . . . . ?
N45 C211 C215 C216 173.6(6) . . . . ?
N26 C215 C216 C217 4.7(9) . . . . ?
C211 C215 C216 C217 -174.8(6) . . . . ?
N26 C215 C216 C225 -176.8(7) . . . . ?
C211 C215 C216 C225 3.8(12) . . . . ?
C215 C216 C217 C218 -2.8(9) . . . . ?
C225 C216 C217 C218 178.3(6) . . . . ?
C215 C216 C217 C223 179.7(6) . . . . ?
C225 C216 C217 C223 0.8(7) . . . . ?
N26 N25 C218 C217 4.5(10) . . . . ?
Cu5 N25 C218 C217 -164.5(5) . . . . ?
N26 N25 C218 C219 -175.7(6) . . . . ?
Cu5 N25 C218 C219 15.3(7) . . . . ?
C216 C217 C218 N25 -1.7(10) . . . . ?
C223 C217 C218 N25 175.1(7) . . . . ?
C216 C217 C218 C219 178.6(6) . . . . ?
C223 C217 C218 C219 -4.6(12) . . . . ?
C222 N48 C219 N47 -3.4(12) . . . . ?
C222 N48 C219 C218 179.8(7) . . . . ?
C220 N47 C219 N48 4.1(11) . . . . ?
Cu5 N47 C219 N48 -161.1(6) . . . . ?
C220 N47 C219 C218 -178.9(6) . . . . ?
Cu5 N47 C219 C218 15.8(7) . . . . ?
N25 C218 C219 N48 156.7(6) . . . . ?
C217 C218 C219 N48 -23.5(11) . . . . ?
N25 C218 C219 N47 -20.4(9) . . . . ?
C217 C218 C219 N47 159.3(6) . . . . ?
C219 N47 C220 C221 -2.0(11) . . . . ?
Cu5 N47 C220 C221 160.7(6) . . . . ?
N47 C220 C221 C222 -0.4(12) . . . . ?
C219 N48 C222 C221 0.6(13) . . . . ?
C220 C221 C222 N48 1.2(14) . . . . ?
C218 C217 C223 C232 4.0(14) . . . . ?
C216 C217 C223 C232 -179.0(8) . . . . ?
C218 C217 C223 C224 -177.3(7) . . . . ?
C216 C217 C223 C224 -0.3(7) . . . . ?
C232 C223 C224 C229 -0.6(10) . . . . ?
C217 C223 C224 C229 -179.5(6) . . . . ?
C232 C223 C224 C225 178.7(6) . . . . ?
C217 C223 C224 C225 -0.2(8) . . . . ?
C223 C224 C225 C226 -177.7(6) . . . . ?
C229 C224 C225 C226 1.6(10) . . . . ?
C223 C224 C225 C216 0.7(8) . . . . ?
C229 C224 C225 C216 180.0(6) . . . . ?
C215 C216 C225 C226 -1.7(14) . . . . ?
C217 C216 C225 C226 177.0(8) . . . . ?
C215 C216 C225 C224 -179.5(7) . . . . ?
C217 C216 C225 C224 -0.9(7) . . . . ?
C224 C225 C226 C227 -0.5(10) . . . . ?
C216 C225 C226 C227 -178.2(7) . . . . ?
C225 C226 C227 C228 -0.8(11) . . . . ?
C225 C226 C227 C237 175.5(7) . . . . ?
C226 C227 C228 C229 1.2(11) . . . . ?
C237 C227 C228 C229 -175.0(7) . . . . ?
C223 C224 C229 C230 -0.3(10) . . . . ?
C225 C224 C229 C230 -179.6(7) . . . . ?
C223 C224 C229 C228 178.0(6) . . . . ?
C225 C224 C229 C228 -1.2(10) . . . . ?
C227 C228 C229 C224 -0.2(11) . . . . ?
C227 C228 C229 C230 177.9(7) . . . . ?
C224 C229 C230 C231 1.0(11) . . . . ?
C228 C229 C230 C231 -177.1(7) . . . . ?
C229 C230 C231 C232 -0.8(11) . . . . ?
C229 C230 C231 C233 177.3(7) . . . . ?
C224 C223 C232 C231 0.8(10) . . . . ?
C217 C223 C232 C231 179.4(7) . . . . ?
C230 C231 C232 C223 -0.2(10) . . . . ?
C233 C231 C232 C223 -178.3(7) . . . . ?
C230 C231 C233 C236 72.2(9) . . . . ?
C232 C231 C233 C236 -109.7(8) . . . . ?
C230 C231 C233 C235 -47.1(9) . . . . ?
C232 C231 C233 C235 131.0(7) . . . . ?
C230 C231 C233 C234 -167.1(7) . . . . ?
C232 C231 C233 C234 11.0(10) . . . . ?
C228 C227 C237 C339 -166(3) . . . . ?
C226 C227 C237 C339 17(3) . . . . ?
C228 C227 C237 C340 75(2) . . . . ?
C226 C227 C237 C340 -101(2) . . . . ?
C228 C227 C237 C338 -42(3) . . . . ?
C226 C227 C237 C338 142(2) . . . . ?
C228 C227 C237 C342 -129.8(10) . . . . ?
C226 C227 C237 C342 54.0(11) . . . . ?
C228 C227 C237 C343 113.1(10) . . . . ?
C226 C227 C237 C343 -63.1(10) . . . . ?
C228 C227 C237 C341 -7.4(12) . . . . ?
C226 C227 C237 C341 176.4(9) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974466'
#######################################################################
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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
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#  as required by the journal to which it was submitted.
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_II
# SG1019

# start Validation Reply Form
_vrf_CHEMW03_II                  
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
_vrf_PLAT213_II                  
;
PROBLEM: Atom C26B has ADP max/min Ratio ..... 5.1 prolat
RESPONSE: Disordered t-Bu groups have large Uij for some Me groups.
;
_vrf_PLAT220_II                  
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.7 Ratio
RESPONSE: Disordered t-Bu groups have larger Uij than atoms at the core of 
the cations, so the spread of Uij values is large.
;
_vrf_PLAT910_II                  
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 14 Why ?
RESPONSE: Large b- and c-axes mean these reflections have very low theta 
and these low angle reflections are hidden behind the beamstop.
;
_vrf_PLAT934_II                  
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 2 Check
RESPONSE: The quality of the crystals, the disorder and the use of 
SQUEEZE may contribute to larger differences than usual.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             3-Nov-2010

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C128 H120 Cu4 N16 4+, 4(P F6 1-), 8(C3 H6 O)'
_chemical_formula_sum            'C152 H168 Cu4 F24 N16 O8 P4'
_chemical_formula_weight         3181.11
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 1144 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 1200 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cu Cu 32 0.3201 1.2651
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 192 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 128 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 40 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 32 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61

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

_cell_length_a                   23.9121(4)
_cell_length_b                   32.2910(5)
_cell_length_c                   38.8831(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     30023.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    31122
_cell_measurement_theta_min      2.0109
_cell_measurement_theta_max      27.7012

_exptl_crystal_description       tablet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13184
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_min  0.45474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
Solvent used: acetone / pentane
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 460
Seconds exposure per frame: 84.8
Degrees rotation per frame: 0.5
Crystal-detector distance (mm): 70.0
Client: Nelli Rahanyan
Sample code: RNP-835-CuI  (SG1019)
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            127500
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.76
_diffrn_measured_fraction_theta_max 0.884
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             31301
_reflns_number_gt                19963
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;

_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'

_refine_special_details          
; 
The asymmetric unit contains one tetranuclear Cu-complex cation, four 
PF6- anions and an estimated eight acetone molecules, some of which are 
highly disordered.  Some of the t-butyl groups of the cation are disordered. 
Two sets of positions were defined for the methyl groups of three of the 
eight unique t-butyl groups and the site occupation factors of the major 
conformations of these groups refined to 0.61(4) (group at C(23)), 0.81(2) 
(group at C(63)) and 0.794(12) (group at C(103)).  Some of the PF6- anions 
also show disorder and the disorder was modelled for one of the four unique
PF6- anions, although slight disorder may be present for some of the other 
anions.  Two sets of positions were defined for the P- and F-atom of the 
disordered anion and the site occupation factor of the major component 
refined to 0.674(5).  Similarity restraints were applied to the chemically 
equivalent bond lengths and angles involving all disordered C-, P- and 
F-atoms, including restraints on C...C and F...F distances.  Neighbouring 
atoms within and between each conformation of the disordered groups were 
restrained to have similar atomic displacement parameters.

Many of the estimated eight acetone molecules in the asymmetric unit 
showed indications of being highly disordered, whcih could not be 
modelled readily, and a couple of the acetone molecules could not even 
be defined fully in the model.  Consequently,  the SQUEEZE routine of 
the program PLATON was employed.  When the solvent molecules are omitted 
from the model, each unit cell contains four cavities of 1920 Å³ located 
on inversion centres.  The electron count in each cavity was calculated to 
be approximately 529 e, which corresponds with approximately 16 molecules 
of acetone per cavity (16 x 32 = 512 e).  This assumption was used in the 
subsequent calculation of the empirical formula, formula weight, density, 
linear absorption coefficient and F(000).   Based on the assumption, the 
ratio of cations:anions:acetone in the structure is 1:4:8.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1920 529 ' '
2 0.500 0.000 0.500 1920 527 ' '
3 0.242 0.013 0.505 7 1 ' '
4 0.742 0.013 0.995 7 0 ' '
5 0.000 0.500 0.500 1920 529 ' '
6 0.500 0.500 1.000 1920 530 ' '
7 0.242 0.487 0.005 7 1 ' '
8 0.742 0.487 0.495 7 1 ' '
9 0.258 0.513 0.505 7 1 ' '
10 0.758 0.513 0.995 7 1 ' '
11 0.258 0.987 0.005 7 1 ' '
12 0.758 0.987 0.495 7 1 ' '
_platon_squeeze_details          
;  529 e/cavity.  Acetone = 32e.  --> 16.4 acetone/cavity.
Found peaks for 8 acetone/molecule = 16 acetone/cavity.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1495P)²+22.8332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom & difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31301
_refine_ls_number_parameters     1760
_refine_ls_number_restraints     2788
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.2635
_refine_ls_wR_factor_gt          0.2440
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.112

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
Cu1 Cu 0.55854(3) 0.561626(18) 0.185296(14) 0.02795(16) Uani 1 1 d . . .
Cu2 Cu 0.42323(3) 0.561148(18) 0.184931(14) 0.02803(16) Uani 1 1 d . . .
Cu3 Cu 0.54165(3) 0.479998(18) 0.230412(15) 0.03153(16) Uani 1 1 d . . .
Cu4 Cu 0.44418(3) 0.640281(19) 0.237396(16) 0.03262(17) Uani 1 1 d . . .
N1 N 0.46992(17) 0.52230(13) 0.15300(10) 0.0298(9) Uani 1 1 d . . .
N15 N 0.52137(17) 0.51083(12) 0.16195(10) 0.0292(9) Uani 1 1 d . . .
N18 N 0.36387(18) 0.54451(13) 0.14926(11) 0.0352(10) Uani 1 1 d . . .
N32 N 0.60545(17) 0.46768(12) 0.19746(10) 0.0316(9) Uani 1 1 d . . .
N41 N 0.43257(17) 0.58205(11) 0.25527(10) 0.0269(8) Uani 1 1 d . . .
N55 N 0.42635(17) 0.54958(12) 0.23407(9) 0.0263(8) Uani 1 1 d . . .
N58 N 0.43592(19) 0.65184(12) 0.29097(11) 0.0372(10) Uani 1 1 d . . .
N72 N 0.46512(17) 0.45585(12) 0.21905(10) 0.0276(8) Uani 1 1 d . . .
N81 N 0.55865(16) 0.57054(12) 0.23497(9) 0.0251(8) Uani 1 1 d . . .
N95 N 0.55259(17) 0.53559(12) 0.25354(10) 0.0279(9) Uani 1 1 d . . .
N98 N 0.51980(18) 0.66502(12) 0.22684(10) 0.0313(9) Uani 1 1 d . . .
N112 N 0.55376(18) 0.46152(12) 0.28234(11) 0.0332(9) Uani 1 1 d . . .
N121 N 0.51313(17) 0.60467(12) 0.15718(10) 0.0291(9) Uani 1 1 d . . .
N135 N 0.46140(17) 0.61483(12) 0.16657(10) 0.0283(9) Uani 1 1 d . . .
N138 N 0.61920(17) 0.58311(13) 0.15274(10) 0.0312(9) Uani 1 1 d . . .
N152 N 0.37882(17) 0.65587(12) 0.20622(10) 0.0316(9) Uani 1 1 d . . .
C2 C 0.4391(2) 0.50149(15) 0.13025(12) 0.0296(10) Uani 1 1 d . . .
C3 C 0.4585(2) 0.46385(15) 0.11644(12) 0.0315(11) Uani 1 1 d . . .
C4 C 0.4332(2) 0.43033(16) 0.09604(13) 0.0367(12) Uani 1 1 d . . .
C5 C 0.3831(2) 0.42239(18) 0.08061(13) 0.0389(12) Uani 1 1 d . . .
H5 H 0.3544 0.4427 0.0817 0.047 Uiso 1 1 calc R . .
C6 C 0.3726(2) 0.38519(19) 0.06329(14) 0.0437(14) Uani 1 1 d . A .
C7 C 0.4146(2) 0.35446(19) 0.06287(14) 0.0450(14) Uani 1 1 d . . .
H7 H 0.4075 0.3290 0.0514 0.054 Uiso 1 1 calc R . .
C8 C 0.4666(2) 0.36043(16) 0.07903(14) 0.0387(12) Uani 1 1 d . . .
C9 C 0.5120(2) 0.33246(17) 0.08106(14) 0.0401(13) Uani 1 1 d . . .
H9 H 0.5087 0.3062 0.0703 0.048 Uiso 1 1 calc R . .
C10 C 0.5609(2) 0.34210(16) 0.09815(14) 0.0385(12) Uani 1 1 d . . .
C11 C 0.5667(2) 0.38148(15) 0.11432(13) 0.0338(11) Uani 1 1 d . . .
H11 H 0.6003 0.3882 0.1261 0.041 Uiso 1 1 calc R . .
C12 C 0.5237(2) 0.40963(15) 0.11278(13) 0.0318(11) Uani 1 1 d . . .
C13 C 0.5130(2) 0.45099(14) 0.12687(12) 0.0274(10) Uani 1 1 d . . .
C14 C 0.54357(19) 0.47600(14) 0.14866(12) 0.0276(10) Uani 1 1 d . . .
C16 C 0.4741(2) 0.39916(15) 0.09474(13) 0.0325(11) Uani 1 1 d . . .
C17 C 0.3852(2) 0.52240(15) 0.12291(13) 0.0336(11) Uani 1 1 d . . .
C19 C 0.3153(2) 0.56469(17) 0.14421(15) 0.0396(12) Uani 1 1 d . . .
H19 H 0.2982 0.5787 0.1630 0.048 Uiso 1 1 calc R . .
C20 C 0.2896(3) 0.5655(2) 0.11218(18) 0.0592(18) Uani 1 1 d . . .
H20 H 0.2553 0.5798 0.1093 0.071 Uiso 1 1 calc R . .
C21 C 0.3131(3) 0.5459(2) 0.08515(17) 0.0564(17) Uani 1 1 d . . .
H21 H 0.2970 0.5482 0.0629 0.068 Uiso 1 1 calc R . .
C22 C 0.3617(2) 0.52231(18) 0.09025(14) 0.0428(13) Uani 1 1 d . . .
H22 H 0.3778 0.5068 0.0720 0.051 Uiso 1 1 calc R . .
C23 C 0.3168(2) 0.37714(17) 0.04480(13) 0.0546(16) Uani 1 1 d D . .
C24A C 0.2731(12) 0.4108(8) 0.0514(11) 0.084(7) Uani 0.39(4) 1 d PDU A 1
H24A H 0.2678 0.4143 0.0762 0.126 Uiso 0.39(4) 1 calc PR A 1
H24B H 0.2375 0.4027 0.0408 0.126 Uiso 0.39(4) 1 calc PR A 1
H24C H 0.2858 0.4370 0.0413 0.126 Uiso 0.39(4) 1 calc PR A 1
C25A C 0.2893(14) 0.3347(5) 0.0501(13) 0.078(5) Uani 0.39(4) 1 d PDU A 1
H25A H 0.2816 0.3306 0.0747 0.117 Uiso 0.39(4) 1 calc PR A 1
H25B H 0.3145 0.3129 0.0420 0.117 Uiso 0.39(4) 1 calc PR A 1
H25C H 0.2541 0.3335 0.0372 0.117 Uiso 0.39(4) 1 calc PR A 1
C26A C 0.3365(14) 0.3800(15) 0.0074(4) 0.116(7) Uani 0.39(4) 1 d PDU A 1
H26A H 0.3059 0.3717 -0.0079 0.174 Uiso 0.39(4) 1 calc PR A 1
H26B H 0.3685 0.3616 0.0040 0.174 Uiso 0.39(4) 1 calc PR A 1
H26C H 0.3475 0.4086 0.0023 0.174 Uiso 0.39(4) 1 calc PR A 1
C24B C 0.2683(7) 0.3989(8) 0.0631(7) 0.081(6) Uani 0.61(4) 1 d PDU A 2
H24D H 0.2660 0.4277 0.0553 0.122 Uiso 0.61(4) 1 calc PR A 2
H24E H 0.2745 0.3982 0.0880 0.122 Uiso 0.61(4) 1 calc PR A 2
H24F H 0.2332 0.3846 0.0577 0.122 Uiso 0.61(4) 1 calc PR A 2
C25B C 0.3044(11) 0.3304(3) 0.0446(8) 0.078(5) Uani 0.61(4) 1 d PDU A 2
H25D H 0.3134 0.3187 0.0672 0.116 Uiso 0.61(4) 1 calc PR A 2
H25E H 0.3273 0.3169 0.0270 0.116 Uiso 0.61(4) 1 calc PR A 2
H25F H 0.2647 0.3258 0.0396 0.116 Uiso 0.61(4) 1 calc PR A 2
C26B C 0.3200(11) 0.3919(9) 0.0076(3) 0.117(7) Uani 0.61(4) 1 d PDU A 2
H26D H 0.2828 0.3900 -0.0030 0.175 Uiso 0.61(4) 1 calc PR A 2
H26E H 0.3463 0.3745 -0.0052 0.175 Uiso 0.61(4) 1 calc PR A 2
H26F H 0.3327 0.4207 0.0071 0.175 Uiso 0.61(4) 1 calc PR A 2
C27 C 0.6093(2) 0.31048(17) 0.09928(15) 0.0447(14) Uani 1 1 d . . .
C28 C 0.5897(3) 0.27062(19) 0.11492(18) 0.0601(18) Uani 1 1 d . . .
H281 H 0.6204 0.2505 0.1149 0.090 Uiso 1 1 calc R . .
H282 H 0.5584 0.2596 0.1014 0.090 Uiso 1 1 calc R . .
H283 H 0.5774 0.2756 0.1386 0.090 Uiso 1 1 calc R . .
C29 C 0.6287(3) 0.3028(2) 0.06191(17) 0.0595(17) Uani 1 1 d . . .
H291 H 0.6440 0.3285 0.0524 0.089 Uiso 1 1 calc R . .
H292 H 0.5967 0.2938 0.0480 0.089 Uiso 1 1 calc R . .
H293 H 0.6575 0.2813 0.0617 0.089 Uiso 1 1 calc R . .
C30 C 0.6591(3) 0.3264(2) 0.12030(18) 0.0569(17) Uani 1 1 d . . .
H301 H 0.6730 0.3523 0.1101 0.085 Uiso 1 1 calc R . .
H302 H 0.6890 0.3057 0.1201 0.085 Uiso 1 1 calc R . .
H303 H 0.6472 0.3316 0.1440 0.085 Uiso 1 1 calc R . .
C31 C 0.6004(2) 0.46642(14) 0.16277(13) 0.0314(11) Uani 1 1 d . . .
C33 C 0.6570(2) 0.46031(17) 0.21017(15) 0.0442(14) Uani 1 1 d . . .
H33 H 0.6616 0.4602 0.2344 0.053 Uiso 1 1 calc R . .
C34 C 0.7030(2) 0.45305(19) 0.19018(16) 0.0496(15) Uani 1 1 d . . .
H34 H 0.7386 0.4489 0.2005 0.060 Uiso 1 1 calc R . .
C35 C 0.6975(2) 0.45177(18) 0.15488(16) 0.0463(14) Uani 1 1 d . . .
H35 H 0.7289 0.4463 0.1406 0.056 Uiso 1 1 calc R . .
C36 C 0.6449(2) 0.45869(16) 0.14084(14) 0.0378(12) Uani 1 1 d . . .
H36 H 0.6396 0.4581 0.1166 0.045 Uiso 1 1 calc R . .
C42 C 0.4262(2) 0.57848(15) 0.28950(12) 0.0296(10) Uani 1 1 d . . .
C43 C 0.4069(2) 0.54131(15) 0.30437(13) 0.0334(11) Uani 1 1 d . . .
C44 C 0.3900(2) 0.52822(15) 0.33920(13) 0.0340(11) Uani 1 1 d . . .
C45 C 0.3841(2) 0.54655(16) 0.37062(13) 0.0368(12) Uani 1 1 d . . .
H45 H 0.3890 0.5756 0.3728 0.044 Uiso 1 1 calc R . .
C46 C 0.3706(2) 0.52226(17) 0.40020(13) 0.0418(13) Uani 1 1 d . B .
C47 C 0.3582(2) 0.48098(18) 0.39586(13) 0.0426(13) Uani 1 1 d . . .
H47 H 0.3468 0.4655 0.4154 0.051 Uiso 1 1 calc R . .
C48 C 0.3618(2) 0.46028(16) 0.36339(13) 0.0370(12) Uani 1 1 d . . .
C49 C 0.3518(2) 0.41863(17) 0.35543(13) 0.0416(13) Uani 1 1 d . . .
H49 H 0.3401 0.4005 0.3733 0.050 Uiso 1 1 calc R . .
C50 C 0.3583(2) 0.40296(16) 0.32265(14) 0.0398(12) Uani 1 1 d . . .
C51 C 0.3757(2) 0.42926(15) 0.29565(13) 0.0333(11) Uani 1 1 d . . .
H51 H 0.3805 0.4185 0.2731 0.040 Uiso 1 1 calc R . .
C52 C 0.3855(2) 0.47038(15) 0.30215(12) 0.0303(10) Uani 1 1 d . . .
C53 C 0.4035(2) 0.50688(14) 0.28194(12) 0.0302(10) Uani 1 1 d . . .
C54 C 0.41535(19) 0.51137(13) 0.24725(12) 0.0249(9) Uani 1 1 d . . .
C56 C 0.3780(2) 0.48569(15) 0.33572(12) 0.0301(10) Uani 1 1 d . . .
C57 C 0.4419(2) 0.61653(15) 0.30894(12) 0.0308(11) Uani 1 1 d . . .
C59 C 0.4516(3) 0.68745(18) 0.30686(16) 0.0499(15) Uani 1 1 d . . .
H59 H 0.4475 0.7128 0.2948 0.060 Uiso 1 1 calc R . .
C60 C 0.4732(3) 0.68849(19) 0.33942(16) 0.0490(15) Uani 1 1 d . . .
H60 H 0.4823 0.7142 0.3499 0.059 Uiso 1 1 calc R . .
C61 C 0.4813(2) 0.65251(19) 0.35658(15) 0.0453(14) Uani 1 1 d . . .
H61 H 0.4974 0.6526 0.3789 0.054 Uiso 1 1 calc R . .
C62 C 0.4660(2) 0.61551(17) 0.34119(13) 0.0373(12) Uani 1 1 d . . .
H62 H 0.4720 0.5899 0.3526 0.045 Uiso 1 1 calc R . .
C63 C 0.3706(2) 0.54309(16) 0.43588(13) 0.0504(15) Uani 1 1 d D . .
C64A C 0.4113(4) 0.5803(3) 0.4364(3) 0.058(3) Uani 0.81(3) 1 d PDU B 1
H641 H 0.4491 0.5707 0.4307 0.088 Uiso 0.81(3) 1 d PR B 1
H642 H 0.4114 0.5928 0.4593 0.088 Uiso 0.81(3) 1 d PR B 1
H643 H 0.3992 0.6008 0.4194 0.088 Uiso 0.81(3) 1 d PR B 1
C65A C 0.3896(8) 0.5129(3) 0.4640(2) 0.096(5) Uani 0.81(3) 1 d PDU B 1
H651 H 0.3651 0.4886 0.4641 0.144 Uiso 0.81(3) 1 d PR B 1
H652 H 0.3877 0.5267 0.4864 0.144 Uiso 0.81(3) 1 d PR B 1
H653 H 0.4282 0.5042 0.4595 0.144 Uiso 0.81(3) 1 d PR B 1
C66A C 0.3120(3) 0.5587(4) 0.4438(3) 0.067(3) Uani 0.81(3) 1 d PDU B 1
H661 H 0.3012 0.5796 0.4268 0.101 Uiso 0.81(3) 1 d PR B 1
H662 H 0.3115 0.5711 0.4669 0.101 Uiso 0.81(3) 1 d PR B 1
H663 H 0.2856 0.5355 0.4430 0.101 Uiso 0.81(3) 1 d PR B 1
C64B C 0.4227(11) 0.5666(14) 0.4472(11) 0.059(4) Uani 0.19(3) 1 d PDU B 2
H644 H 0.4535 0.5471 0.4508 0.088 Uiso 0.19(3) 1 d PR B 2
H645 H 0.4150 0.5815 0.4686 0.088 Uiso 0.19(3) 1 d PR B 2
H646 H 0.4332 0.5865 0.4292 0.088 Uiso 0.19(3) 1 d PR B 2
C65B C 0.360(2) 0.5070(10) 0.4607(10) 0.096(6) Uani 0.19(3) 1 d PDU B 2
H654 H 0.3301 0.4896 0.4520 0.145 Uiso 0.19(3) 1 d PR B 2
H655 H 0.3501 0.5180 0.4834 0.145 Uiso 0.19(3) 1 d PR B 2
H656 H 0.3946 0.4905 0.4629 0.145 Uiso 0.19(3) 1 d PR B 2
C66B C 0.3201(13) 0.5722(13) 0.4373(14) 0.067(4) Uani 0.19(3) 1 d PDU B 2
H664 H 0.3207 0.5906 0.4173 0.101 Uiso 0.19(3) 1 d PR B 2
H665 H 0.3218 0.5888 0.4584 0.101 Uiso 0.19(3) 1 d PR B 2
H666 H 0.2856 0.5559 0.4372 0.101 Uiso 0.19(3) 1 d PR B 2
C67 C 0.3469(3) 0.35762(17) 0.31642(15) 0.0462(14) Uani 1 1 d . . .
C68 C 0.3863(4) 0.3308(2) 0.3389(2) 0.081(2) Uani 1 1 d . . .
H681 H 0.3725 0.3023 0.3395 0.122 Uiso 1 1 calc R . .
H682 H 0.3873 0.3420 0.3623 0.122 Uiso 1 1 calc R . .
H683 H 0.4241 0.3312 0.3291 0.122 Uiso 1 1 calc R . .
C69 C 0.2868(3) 0.3473(2) 0.3280(2) 0.081(2) Uani 1 1 d . . .
H691 H 0.2600 0.3617 0.3132 0.121 Uiso 1 1 calc R . .
H692 H 0.2816 0.3562 0.3519 0.121 Uiso 1 1 calc R . .
H693 H 0.2807 0.3174 0.3264 0.121 Uiso 1 1 calc R . .
C70 C 0.3537(5) 0.3435(2) 0.27982(19) 0.090(3) Uani 1 1 d . . .
H701 H 0.3330 0.3621 0.2645 0.134 Uiso 1 1 calc R . .
H702 H 0.3390 0.3153 0.2774 0.134 Uiso 1 1 calc R . .
H703 H 0.3934 0.3439 0.2736 0.134 Uiso 1 1 calc R . .
C71 C 0.4157(2) 0.47563(13) 0.22345(12) 0.0264(10) Uani 1 1 d . . .
C73 C 0.4655(2) 0.42087(15) 0.20111(13) 0.0368(12) Uani 1 1 d . . .
H73 H 0.5002 0.4068 0.1986 0.044 Uiso 1 1 calc R . .
C74 C 0.4189(2) 0.40363(16) 0.18588(14) 0.0392(13) Uani 1 1 d . . .
H74 H 0.4209 0.3781 0.1738 0.047 Uiso 1 1 calc R . .
C75 C 0.3691(2) 0.42506(17) 0.18898(14) 0.0428(13) Uani 1 1 d . . .
H75 H 0.3364 0.4151 0.1779 0.051 Uiso 1 1 calc R . .
C76 C 0.3669(2) 0.46105(15) 0.20820(13) 0.0361(12) Uani 1 1 d . . .
H76 H 0.3326 0.4756 0.2110 0.043 Uiso 1 1 calc R . .
C82 C 0.56968(19) 0.60625(14) 0.25070(13) 0.0283(10) Uani 1 1 d . . .
C83 C 0.58332(19) 0.60758(14) 0.28559(12) 0.0270(10) Uani 1 1 d . . .
C84 C 0.6017(2) 0.64148(15) 0.30787(12) 0.0317(11) Uani 1 1 d . . .
C85 C 0.6093(2) 0.68355(16) 0.30469(13) 0.0361(12) Uani 1 1 d . . .
H85 H 0.6028 0.6969 0.2833 0.043 Uiso 1 1 calc R . .
C86 C 0.6271(2) 0.70726(16) 0.33414(13) 0.0382(12) Uani 1 1 d . C .
C87 C 0.6373(2) 0.68708(17) 0.36483(14) 0.0402(13) Uani 1 1 d . . .
H87 H 0.6493 0.7029 0.3840 0.048 Uiso 1 1 calc R . .
C88 C 0.6304(2) 0.64419(17) 0.36888(13) 0.0365(12) Uani 1 1 d . . .
C89 C 0.6378(2) 0.61981(16) 0.39909(13) 0.0366(12) Uani 1 1 d . . .
H89 H 0.6496 0.6332 0.4196 0.044 Uiso 1 1 calc R . .
C90 C 0.6284(2) 0.57773(17) 0.39991(13) 0.0367(12) Uani 1 1 d . . .
C91 C 0.6104(2) 0.55756(15) 0.36941(12) 0.0314(11) Uani 1 1 d . . .
H91 H 0.6046 0.5285 0.3696 0.038 Uiso 1 1 calc R . .
C92 C 0.6013(2) 0.57945(15) 0.33940(12) 0.0292(10) Uani 1 1 d . . .
C93 C 0.5818(2) 0.57014(15) 0.30444(12) 0.0305(11) Uani 1 1 d . . .
C94 C 0.5619(2) 0.53493(15) 0.28737(12) 0.0284(10) Uani 1 1 d . . .
C95 C 0.6120(2) 0.62165(15) 0.33995(12) 0.0301(11) Uani 1 1 d . . .
C97 C 0.5694(2) 0.64453(14) 0.23008(11) 0.0269(10) Uani 1 1 d . . .
C99 C 0.5210(2) 0.70282(15) 0.21188(14) 0.0376(12) Uani 1 1 d . . .
H99 H 0.4868 0.7177 0.2102 0.045 Uiso 1 1 calc R . .
C100 C 0.5681(2) 0.72086(17) 0.19916(15) 0.0439(14) Uani 1 1 d . . .
H100 H 0.5663 0.7478 0.1895 0.053 Uiso 1 1 calc R . .
C101 C 0.6178(2) 0.70013(18) 0.20033(15) 0.0455(14) Uani 1 1 d . . .
H101 H 0.6506 0.7116 0.1904 0.055 Uiso 1 1 calc R . .
C102 C 0.6190(2) 0.66114(16) 0.21676(13) 0.0366(12) Uani 1 1 d . . .
H102 H 0.6532 0.6463 0.2188 0.044 Uiso 1 1 calc R . .
C103 C 0.6349(2) 0.75429(16) 0.33134(12) 0.0423(13) Uani 1 1 d D . .
C104 C 0.6314(5) 0.7703(3) 0.29402(16) 0.079(4) Uani 0.784(12) 1 d PDU C 1
H10A H 0.6316 0.8006 0.2940 0.118 Uiso 0.784(12) 1 calc PR C 1
H10B H 0.5967 0.7603 0.2834 0.118 Uiso 0.784(12) 1 calc PR C 1
H10C H 0.6635 0.7600 0.2809 0.118 Uiso 0.784(12) 1 calc PR C 1
C105 C 0.6919(4) 0.7670(3) 0.3459(3) 0.088(4) Uani 0.784(12) 1 d PDU C 1
H10D H 0.6970 0.7969 0.3430 0.132 Uiso 0.784(12) 1 calc PR C 1
H10E H 0.7216 0.7522 0.3336 0.132 Uiso 0.784(12) 1 calc PR C 1
H10F H 0.6935 0.7600 0.3704 0.132 Uiso 0.784(12) 1 calc PR C 1
C106 C 0.5890(4) 0.7760(2) 0.3522(3) 0.081(4) Uani 0.784(12) 1 d PDU C 1
H10G H 0.5904 0.7664 0.3761 0.121 Uiso 0.784(12) 1 calc PR C 1
H10H H 0.5524 0.7694 0.3424 0.121 Uiso 0.784(12) 1 calc PR C 1
H10I H 0.5950 0.8060 0.3516 0.121 Uiso 0.784(12) 1 calc PR C 1
C204 C 0.6711(13) 0.7621(10) 0.2995(6) 0.080(5) Uani 0.216(12) 1 d PDU C 2
H20A H 0.6623 0.7894 0.2900 0.120 Uiso 0.216(12) 1 calc PR C 2
H20B H 0.6633 0.7408 0.2822 0.120 Uiso 0.216(12) 1 calc PR C 2
H20C H 0.7107 0.7611 0.3059 0.120 Uiso 0.216(12) 1 calc PR C 2
C205 C 0.6628(14) 0.7718(12) 0.3628(6) 0.086(5) Uani 0.216(12) 1 d PDU C 2
H20D H 0.6865 0.7505 0.3733 0.130 Uiso 0.216(12) 1 calc PR C 2
H20E H 0.6343 0.7806 0.3793 0.130 Uiso 0.216(12) 1 calc PR C 2
H20F H 0.6858 0.7956 0.3562 0.130 Uiso 0.216(12) 1 calc PR C 2
C206 C 0.5778(7) 0.7748(9) 0.3259(10) 0.081(5) Uani 0.216(12) 1 d PDU C 2
H20G H 0.5681 0.7911 0.3463 0.122 Uiso 0.216(12) 1 calc PR C 2
H20H H 0.5494 0.7533 0.3223 0.122 Uiso 0.216(12) 1 calc PR C 2
H20I H 0.5794 0.7929 0.3058 0.122 Uiso 0.216(12) 1 calc PR C 2
C107 C 0.6327(2) 0.55267(19) 0.43345(13) 0.0420(13) Uani 1 1 d . . .
C108 C 0.6599(3) 0.51054(19) 0.42731(15) 0.0532(16) Uani 1 1 d . . .
H104 H 0.6361 0.4939 0.4121 0.080 Uiso 1 1 calc R . .
H105 H 0.6646 0.4962 0.4493 0.080 Uiso 1 1 calc R . .
H106 H 0.6966 0.5145 0.4165 0.080 Uiso 1 1 calc R . .
C109 C 0.6663(3) 0.5757(2) 0.46030(14) 0.0572(17) Uani 1 1 d . . .
H107 H 0.6724 0.5576 0.4802 0.086 Uiso 1 1 calc R . .
H108 H 0.6458 0.6005 0.4675 0.086 Uiso 1 1 calc R . .
H109 H 0.7025 0.5838 0.4505 0.086 Uiso 1 1 calc R . .
C110 C 0.5724(3) 0.5468(2) 0.44649(15) 0.0567(17) Uani 1 1 d . . .
H110 H 0.5522 0.5282 0.4310 0.085 Uiso 1 1 calc R . .
H111 H 0.5534 0.5737 0.4471 0.085 Uiso 1 1 calc R . .
H112 H 0.5731 0.5349 0.4697 0.085 Uiso 1 1 calc R . .
C111 C 0.5476(2) 0.49392(16) 0.30338(13) 0.0321(11) Uani 1 1 d . . .
C113 C 0.5388(3) 0.42415(17) 0.29458(15) 0.0445(14) Uani 1 1 d . . .
H113 H 0.5433 0.4007 0.2801 0.053 Uiso 1 1 calc R . .
C114 C 0.5172(3) 0.41839(18) 0.32722(17) 0.0480(15) Uani 1 1 d . . .
H114 H 0.5073 0.3915 0.3350 0.058 Uiso 1 1 calc R . .
C115 C 0.5103(2) 0.45201(18) 0.34812(15) 0.0423(13) Uani 1 1 d . . .
H115 H 0.4953 0.4488 0.3706 0.051 Uiso 1 1 calc R . .
C116 C 0.5254(2) 0.49087(17) 0.33623(13) 0.0356(12) Uani 1 1 d . . .
H116 H 0.5206 0.5148 0.3502 0.043 Uiso 1 1 calc R . .
C122 C 0.54440(19) 0.62910(15) 0.13698(11) 0.0266(10) Uani 1 1 d . . .
C123 C 0.5253(2) 0.66777(15) 0.12705(12) 0.0304(11) Uani 1 1 d . . .
C124 C 0.5506(2) 0.70407(15) 0.10991(13) 0.0347(11) Uani 1 1 d . . .
C125 C 0.6023(2) 0.71396(17) 0.09684(13) 0.0383(12) Uani 1 1 d . . .
H125 H 0.6314 0.6939 0.0971 0.046 Uiso 1 1 calc R . .
C126 C 0.6125(2) 0.75372(18) 0.08308(13) 0.0404(13) Uani 1 1 d . . .
C127 C 0.5712(2) 0.78380(17) 0.08382(14) 0.0428(13) Uani 1 1 d . . .
H127 H 0.5785 0.8105 0.0747 0.051 Uiso 1 1 calc R . .
C128 C 0.5174(2) 0.77475(17) 0.09836(14) 0.0379(12) Uani 1 1 d . . .
C129 C 0.4720(2) 0.80312(16) 0.10247(14) 0.0409(13) Uani 1 1 d . . .
H129 H 0.4754 0.8305 0.0939 0.049 Uiso 1 1 calc R . .
C130 C 0.4226(2) 0.79108(17) 0.11898(15) 0.0416(13) Uani 1 1 d . . .
C131 C 0.4169(2) 0.75066(15) 0.13174(13) 0.0358(12) Uani 1 1 d . . .
H131 H 0.3834 0.7427 0.1431 0.043 Uiso 1 1 calc R . .
C132 C 0.4596(2) 0.72232(15) 0.12782(13) 0.0332(11) Uani 1 1 d . . .
C133 C 0.4705(2) 0.67917(15) 0.13755(12) 0.0305(11) Uani 1 1 d . . .
C134 C 0.4392(2) 0.65115(16) 0.15719(12) 0.0326(11) Uani 1 1 d . . .
C136 C 0.5086(2) 0.73535(16) 0.11098(13) 0.0335(11) Uani 1 1 d . . .
C137 C 0.5990(2) 0.60860(15) 0.12830(12) 0.0318(11) Uani 1 1 d . . .
C139 C 0.6675(2) 0.56344(17) 0.14677(15) 0.0417(13) Uani 1 1 d . . .
H139 H 0.6832 0.5472 0.1647 0.050 Uiso 1 1 calc R . .
C140 C 0.6954(3) 0.5657(2) 0.11585(16) 0.0553(17) Uani 1 1 d . . .
H140 H 0.7286 0.5502 0.1120 0.066 Uiso 1 1 calc R . .
C141 C 0.6735(3) 0.5914(2) 0.09048(16) 0.0556(17) Uani 1 1 d . . .
H141 H 0.6920 0.5938 0.0689 0.067 Uiso 1 1 calc R . .
C142 C 0.6249(2) 0.61338(18) 0.09653(13) 0.0403(13) Uani 1 1 d . . .
H142 H 0.6097 0.6312 0.0795 0.048 Uiso 1 1 calc R . .
C143 C 0.6709(3) 0.76216(18) 0.06813(16) 0.0495(15) Uani 1 1 d . . .
C144 C 0.6788(3) 0.7332(2) 0.03712(18) 0.075(2) Uani 1 1 d . . .
H241 H 0.7159 0.7377 0.0271 0.113 Uiso 1 1 calc R . .
H242 H 0.6500 0.7392 0.0199 0.113 Uiso 1 1 calc R . .
H243 H 0.6754 0.7044 0.0447 0.113 Uiso 1 1 calc R . .
C145 C 0.7146(3) 0.7527(2) 0.09520(19) 0.0657(19) Uani 1 1 d . . .
H244 H 0.7061 0.7682 0.1162 0.099 Uiso 1 1 calc R . .
H245 H 0.7516 0.7608 0.0867 0.099 Uiso 1 1 calc R . .
H246 H 0.7145 0.7229 0.1002 0.099 Uiso 1 1 calc R . .
C146 C 0.6769(3) 0.8072(2) 0.0557(2) 0.079(2) Uani 1 1 d . . .
H247 H 0.6734 0.8260 0.0753 0.118 Uiso 1 1 calc R . .
H248 H 0.6474 0.8133 0.0389 0.118 Uiso 1 1 calc R . .
H249 H 0.7135 0.8109 0.0449 0.118 Uiso 1 1 calc R . .
C147 C 0.3719(3) 0.82075(16) 0.12449(17) 0.0492(15) Uani 1 1 d . . .
C148 C 0.3819(3) 0.86272(18) 0.10812(19) 0.0604(18) Uani 1 1 d . . .
H250 H 0.4152 0.8754 0.1183 0.091 Uiso 1 1 calc R . .
H251 H 0.3494 0.8806 0.1122 0.091 Uiso 1 1 calc R . .
H252 H 0.3874 0.8593 0.0833 0.091 Uiso 1 1 calc R . .
C149 C 0.3638(4) 0.8269(2) 0.16332(19) 0.075(2) Uani 1 1 d . . .
H253 H 0.3984 0.8377 0.1734 0.112 Uiso 1 1 calc R . .
H254 H 0.3545 0.8003 0.1740 0.112 Uiso 1 1 calc R . .
H255 H 0.3333 0.8466 0.1673 0.112 Uiso 1 1 calc R . .
C150 C 0.3205(3) 0.8017(2) 0.1088(2) 0.072(2) Uani 1 1 d . . .
H256 H 0.2879 0.8190 0.1141 0.108 Uiso 1 1 calc R . .
H257 H 0.3149 0.7739 0.1183 0.108 Uiso 1 1 calc R . .
H258 H 0.3252 0.7999 0.0838 0.108 Uiso 1 1 calc R . .
C151 C 0.3832(2) 0.65958(15) 0.17206(13) 0.0334(11) Uani 1 1 d . . .
C153 C 0.3284(2) 0.66081(17) 0.22038(15) 0.0430(13) Uani 1 1 d . . .
H153 H 0.3248 0.6581 0.2446 0.052 Uiso 1 1 calc R . .
C154 C 0.2807(2) 0.66975(17) 0.20100(17) 0.0469(14) Uani 1 1 d . . .
H154 H 0.2455 0.6734 0.2119 0.056 Uiso 1 1 calc R . .
C155 C 0.2856(2) 0.67318(15) 0.16603(16) 0.0421(13) Uani 1 1 d . . .
H155 H 0.2536 0.6784 0.1522 0.051 Uiso 1 1 calc R . .
C156 C 0.3381(2) 0.66888(15) 0.15094(14) 0.0354(11) Uani 1 1 d . . .
H156 H 0.3429 0.6722 0.1268 0.042 Uiso 1 1 calc R . .
P1A P 0.46182(15) 0.80639(9) 0.25504(10) 0.0809(12) Uani 0.674(5) 1 d PDU D 1
F1A F 0.4811(3) 0.8139(2) 0.21673(13) 0.142(3) Uani 0.674(5) 1 d PDU D 1
F2A F 0.4427(3) 0.7974(2) 0.29272(12) 0.134(3) Uani 0.674(5) 1 d PDU D 1
F3A F 0.4999(3) 0.84232(17) 0.2673(2) 0.133(3) Uani 0.674(5) 1 d PDU D 1
F4A F 0.4238(3) 0.76945(16) 0.24194(17) 0.114(3) Uani 0.674(5) 1 d PDU D 1
F5A F 0.5112(3) 0.77448(18) 0.25944(19) 0.126(3) Uani 0.674(5) 1 d PDU D 1
F6A F 0.4117(3) 0.83663(18) 0.24924(19) 0.126(3) Uani 0.674(5) 1 d PDU D 1
P1B P 0.4396(4) 0.8153(2) 0.2700(2) 0.120(2) Uani 0.326(5) 1 d PDU D 2
F1B F 0.4896(5) 0.8356(4) 0.2495(4) 0.133(4) Uani 0.326(5) 1 d PDU D 2
F2B F 0.3905(5) 0.7940(4) 0.2896(3) 0.131(4) Uani 0.326(5) 1 d PDU D 2
F3B F 0.4603(7) 0.8364(4) 0.3036(3) 0.138(4) Uani 0.326(5) 1 d PDU D 2
F4B F 0.4200(7) 0.7936(4) 0.2356(3) 0.131(3) Uani 0.326(5) 1 d PDU D 2
F5B F 0.4779(6) 0.7765(3) 0.2774(4) 0.131(4) Uani 0.326(5) 1 d PDU D 2
F6B F 0.4023(6) 0.8534(3) 0.2611(4) 0.145(4) Uani 0.326(5) 1 d PDU D 2
P2 P 0.77561(10) 0.92811(8) 0.05018(6) 0.0892(7) Uani 1 1 d D . .
F7 F 0.8003(2) 0.94490(18) 0.01611(11) 0.146(3) Uani 1 1 d D . .
F8 F 0.7516(2) 0.91038(19) 0.08555(11) 0.149(3) Uani 1 1 d D . .
F9 F 0.83629(17) 0.91683(18) 0.06295(13) 0.129(2) Uani 1 1 d D . .
F10 F 0.71440(18) 0.9386(2) 0.03857(13) 0.179(4) Uani 1 1 d D . .
F11 F 0.7694(3) 0.88395(15) 0.03406(15) 0.166(3) Uani 1 1 d D . .
F12 F 0.7817(2) 0.97148(13) 0.06735(14) 0.143(3) Uani 1 1 d D . .
P3 P 0.54261(9) 0.70591(6) 0.46077(5) 0.0674(5) Uani 1 1 d D . .
F13 F 0.48611(17) 0.73098(15) 0.45898(12) 0.1078(18) Uani 1 1 d D . .
F14 F 0.59931(18) 0.68143(16) 0.46308(13) 0.124(2) Uani 1 1 d D . .
F15 F 0.5753(2) 0.74810(13) 0.46265(17) 0.156(3) Uani 1 1 d D . .
F16 F 0.5097(3) 0.66426(13) 0.45788(17) 0.162(3) Uani 1 1 d D . .
F17 F 0.5471(2) 0.70759(18) 0.42053(9) 0.126(2) Uani 1 1 d D . .
F18 F 0.5377(3) 0.70466(19) 0.50078(9) 0.154(3) Uani 1 1 d D . .
P4 P 0.24217(6) 0.55636(5) 0.24924(5) 0.0533(4) Uani 1 1 d D . .
F19 F 0.18119(13) 0.54813(13) 0.26300(12) 0.0910(15) Uani 1 1 d D . .
F20 F 0.30332(13) 0.56552(13) 0.23664(12) 0.0891(15) Uani 1 1 d D . .
F21 F 0.21909(18) 0.56749(17) 0.21284(10) 0.120(2) Uani 1 1 d D . .
F22 F 0.26504(18) 0.54675(15) 0.28642(9) 0.1025(16) Uani 1 1 d D . .
F23 F 0.24911(18) 0.50956(10) 0.23988(12) 0.0931(15) Uani 1 1 d D . .
F24 F 0.2355(2) 0.60354(10) 0.26002(13) 0.116(2) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N81 1.953(4) . ?
Cu1 N138 2.046(4) . ?
Cu1 N15 2.075(4) . ?
Cu1 N121 2.075(4) . ?
Cu2 N55 1.948(4) . ?
Cu2 N18 2.056(4) . ?
Cu2 N135 2.085(4) . ?
Cu2 N1 2.088(4) . ?
Cu3 N95 2.025(4) . ?
Cu3 N32 2.031(4) . ?
Cu3 N72 2.038(4) . ?
Cu3 N112 2.125(4) . ?
Cu4 N98 2.019(4) . ?
Cu4 N41 2.024(4) . ?
Cu4 N152 2.041(4) . ?
Cu4 N58 2.125(4) . ?
N1 N15 1.331(6) . ?
N1 C2 1.333(6) . ?
N15 C14 1.347(6) . ?
N18 C19 1.346(7) . ?
N18 C17 1.349(6) . ?
N32 C33 1.349(7) . ?
N32 C31 1.355(6) . ?
N41 N55 1.342(5) . ?
N41 C42 1.345(6) . ?
N55 C54 1.362(6) . ?
N58 C57 1.345(6) . ?
N58 C59 1.358(7) . ?
N72 C73 1.328(6) . ?
N72 C71 1.353(6) . ?
N81 C82 1.332(6) . ?
N81 N95 1.347(5) . ?
N95 C94 1.334(6) . ?
N98 C99 1.352(6) . ?
N98 C97 1.363(6) . ?
N112 C111 1.336(6) . ?
N112 C113 1.346(7) . ?
N121 N135 1.331(6) . ?
N121 C122 1.341(6) . ?
N135 C134 1.338(6) . ?
N138 C139 1.338(7) . ?
N138 C137 1.347(6) . ?
N152 C153 1.336(7) . ?
N152 C151 1.338(6) . ?
C2 C3 1.407(7) . ?
C2 C17 1.482(7) . ?
C3 C13 1.427(7) . ?
C3 C4 1.472(7) . ?
C4 C5 1.365(7) . ?
C4 C16 1.404(7) . ?
C5 C6 1.400(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(8) . ?
C6 C23 1.538(7) . ?
C7 C8 1.407(8) . ?
C7 H7 0.9500 . ?
C8 C16 1.403(7) . ?
C8 C9 1.415(8) . ?
C9 C10 1.380(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.425(7) . ?
C10 C27 1.544(8) . ?
C11 C12 1.374(7) . ?
C11 H11 0.9500 . ?
C12 C16 1.419(7) . ?
C12 C13 1.466(6) . ?
C13 C14 1.380(6) . ?
C14 C31 1.497(7) . ?
C17 C22 1.389(7) . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.348(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C26B 1.524(7) . ?
C23 C24A 1.529(8) . ?
C23 C26A 1.530(8) . ?
C23 C24B 1.531(7) . ?
C23 C25A 1.534(8) . ?
C23 C25B 1.539(7) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C28 1.499(9) . ?
C27 C30 1.534(8) . ?
C27 C29 1.545(8) . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 C36 1.388(7) . ?
C33 C34 1.367(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C42 C43 1.410(7) . ?
C42 C57 1.490(7) . ?
C43 C53 1.415(7) . ?
C43 C44 1.475(7) . ?
C44 C45 1.365(7) . ?
C44 C56 1.410(7) . ?
C45 C46 1.429(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(8) . ?
C46 C63 1.542(7) . ?
C47 C48 1.431(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(8) . ?
C48 C56 1.407(7) . ?
C49 C50 1.380(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.413(7) . ?
C50 C67 1.509(7) . ?
C51 C52 1.372(7) . ?
C51 H51 0.9500 . ?
C52 C56 1.408(7) . ?
C52 C53 1.481(7) . ?
C53 C54 1.385(7) . ?
C54 C71 1.479(6) . ?
C57 C62 1.381(7) . ?
C59 C60 1.367(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.354(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(8) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C66A 1.521(6) . ?
C63 C64B 1.524(8) . ?
C63 C66B 1.532(8) . ?
C63 C65B 1.533(8) . ?
C63 C65A 1.534(6) . ?
C63 C64A 1.545(6) . ?
C64A H641 0.9800 . ?
C64A H642 0.9800 . ?
C64A H643 0.9800 . ?
C65A H651 0.9800 . ?
C65A H652 0.9800 . ?
C65A H653 0.9800 . ?
C66A H661 0.9800 . ?
C66A H662 0.9800 . ?
C66A H663 0.9800 . ?
C64B H644 0.9800 . ?
C64B H645 0.9800 . ?
C64B H646 0.9800 . ?
C65B H654 0.9800 . ?
C65B H655 0.9800 . ?
C65B H656 0.9800 . ?
C66B H664 0.9800 . ?
C66B H665 0.9800 . ?
C66B H666 0.9800 . ?
C67 C70 1.503(9) . ?
C67 C69 1.543(9) . ?
C67 C68 1.550(10) . ?
C68 H681 0.9800 . ?
C68 H682 0.9800 . ?
C68 H683 0.9800 . ?
C69 H691 0.9800 . ?
C69 H692 0.9800 . ?
C69 H693 0.9800 . ?
C70 H701 0.9800 . ?
C70 H702 0.9800 . ?
C70 H703 0.9800 . ?
C71 C76 1.392(7) . ?
C73 C74 1.380(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C82 C83 1.396(7) . ?
C82 C97 1.473(6) . ?
C83 C93 1.415(6) . ?
C83 C84 1.463(6) . ?
C84 C85 1.376(7) . ?
C84 C95 1.424(7) . ?
C85 C86 1.442(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.381(8) . ?
C86 C103 1.534(7) . ?
C87 C88 1.403(7) . ?
C87 H87 0.9500 . ?
C88 C95 1.411(7) . ?
C88 C89 1.425(7) . ?
C89 C90 1.377(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.420(7) . ?
C90 C107 1.538(7) . ?
C91 C92 1.382(7) . ?
C91 H91 0.9500 . ?
C92 C95 1.387(7) . ?
C92 C93 1.468(7) . ?
C93 C94 1.400(7) . ?
C94 C111 1.502(7) . ?
C97 C102 1.402(7) . ?
C99 C100 1.361(8) . ?
C99 H99 0.9500 . ?
C100 C101 1.366(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.412(7) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C205 1.50(2) . ?
C103 C206 1.530(8) . ?
C103 C204 1.532(8) . ?
C103 C105 1.532(6) . ?
C103 C106 1.534(6) . ?
C103 C104 1.543(6) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C204 H20A 0.9800 . ?
C204 H20B 0.9800 . ?
C204 H20C 0.9800 . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C107 C109 1.512(8) . ?
C107 C108 1.527(8) . ?
C107 C110 1.540(8) . ?
C108 H104 0.9800 . ?
C108 H105 0.9800 . ?
C108 H106 0.9800 . ?
C109 H107 0.9800 . ?
C109 H108 0.9800 . ?
C109 H109 0.9800 . ?
C110 H110 0.9800 . ?
C110 H111 0.9800 . ?
C110 H112 0.9800 . ?
C111 C116 1.387(7) . ?
C113 C114 1.383(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.366(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.385(7) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C122 C123 1.385(7) . ?
C122 C137 1.501(7) . ?
C123 C133 1.422(7) . ?
C123 C124 1.478(7) . ?
C124 C125 1.375(7) . ?
C124 C136 1.425(7) . ?
C125 C126 1.412(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.385(8) . ?
C126 C143 1.537(8) . ?
C127 C128 1.436(7) . ?
C127 H127 0.9500 . ?
C128 C136 1.380(7) . ?
C128 C129 1.428(8) . ?
C129 C130 1.401(8) . ?
C129 H129 0.9500 . ?
C130 C131 1.403(7) . ?
C130 C147 1.559(8) . ?
C131 C132 1.381(7) . ?
C131 H131 0.9500 . ?
C132 C136 1.406(7) . ?
C132 C133 1.467(7) . ?
C133 C134 1.400(7) . ?
C134 C151 1.485(7) . ?
C137 C142 1.391(7) . ?
C139 C140 1.377(8) . ?
C139 H139 0.9500 . ?
C140 C141 1.391(8) . ?
C140 H140 0.9500 . ?
C141 C142 1.383(8) . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C143 C145 1.515(9) . ?
C143 C144 1.537(9) . ?
C143 C146 1.539(9) . ?
C144 H241 0.9800 . ?
C144 H242 0.9800 . ?
C144 H243 0.9800 . ?
C145 H244 0.9800 . ?
C145 H245 0.9800 . ?
C145 H246 0.9800 . ?
C146 H247 0.9800 . ?
C146 H248 0.9800 . ?
C146 H249 0.9800 . ?
C147 C150 1.503(9) . ?
C147 C148 1.516(8) . ?
C147 C149 1.535(9) . ?
C148 H250 0.9800 . ?
C148 H251 0.9800 . ?
C148 H252 0.9800 . ?
C149 H253 0.9800 . ?
C149 H254 0.9800 . ?
C149 H255 0.9800 . ?
C150 H256 0.9800 . ?
C150 H257 0.9800 . ?
C150 H258 0.9800 . ?
C151 C156 1.388(7) . ?
C153 C154 1.396(8) . ?
C153 H153 0.9500 . ?
C154 C155 1.369(8) . ?
C154 H154 0.9500 . ?
C155 C156 1.393(8) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
P1A F3A 1.550(4) . ?
P1A F6A 1.562(4) . ?
P1A F2A 1.562(4) . ?
P1A F5A 1.577(4) . ?
P1A F1A 1.578(4) . ?
P1A F4A 1.584(4) . ?
P1B F3B 1.554(4) . ?
P1B F6B 1.561(4) . ?
P1B F2B 1.561(4) . ?
P1B F5B 1.577(4) . ?
P1B F1B 1.580(4) . ?
P1B F4B 1.581(4) . ?
P2 F7 1.549(4) . ?
P2 F12 1.558(4) . ?
P2 F11 1.565(4) . ?
P2 F10 1.569(4) . ?
P2 F9 1.576(4) . ?
P2 F8 1.596(4) . ?
P3 F18 1.561(4) . ?
P3 F16 1.562(4) . ?
P3 F17 1.569(4) . ?
P3 F14 1.572(4) . ?
P3 F15 1.572(4) . ?
P3 F13 1.576(4) . ?
P4 F21 1.561(4) . ?
P4 F23 1.563(3) . ?
P4 F20 1.570(3) . ?
P4 F19 1.576(3) . ?
P4 F22 1.576(4) . ?
P4 F24 1.588(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N81 Cu1 N138 124.12(16) . . ?
N81 Cu1 N15 123.35(16) . . ?
N138 Cu1 N15 107.52(16) . . ?
N81 Cu1 N121 115.03(16) . . ?
N138 Cu1 N121 79.51(16) . . ?
N15 Cu1 N121 94.30(16) . . ?
N55 Cu2 N18 129.64(17) . . ?
N55 Cu2 N135 118.58(16) . . ?
N18 Cu2 N135 106.77(16) . . ?
N55 Cu2 N1 116.58(16) . . ?
N18 Cu2 N1 79.11(16) . . ?
N135 Cu2 N1 93.54(16) . . ?
N95 Cu3 N32 110.89(16) . . ?
N95 Cu3 N72 123.48(16) . . ?
N32 Cu3 N72 117.57(16) . . ?
N95 Cu3 N112 79.02(15) . . ?
N32 Cu3 N112 116.22(17) . . ?
N72 Cu3 N112 102.76(16) . . ?
N98 Cu4 N41 124.08(16) . . ?
N98 Cu4 N152 117.87(16) . . ?
N41 Cu4 N152 109.15(16) . . ?
N98 Cu4 N58 102.29(17) . . ?
N41 Cu4 N58 79.28(16) . . ?
N152 Cu4 N58 117.89(17) . . ?
N15 N1 C2 123.0(4) . . ?
N15 N1 Cu2 120.4(3) . . ?
C2 N1 Cu2 113.7(3) . . ?
N1 N15 C14 119.8(4) . . ?
N1 N15 Cu1 106.9(3) . . ?
C14 N15 Cu1 131.2(3) . . ?
C19 N18 C17 118.1(4) . . ?
C19 N18 Cu2 124.6(3) . . ?
C17 N18 Cu2 112.9(3) . . ?
C33 N32 C31 116.2(4) . . ?
C33 N32 Cu3 119.3(4) . . ?
C31 N32 Cu3 124.5(3) . . ?
N55 N41 C42 121.9(4) . . ?
N55 N41 Cu4 122.0(3) . . ?
C42 N41 Cu4 115.8(3) . . ?
N41 N55 C54 119.9(4) . . ?
N41 N55 Cu2 117.2(3) . . ?
C54 N55 Cu2 122.4(3) . . ?
C57 N58 C59 116.9(5) . . ?
C57 N58 Cu4 110.5(3) . . ?
C59 N58 Cu4 124.7(4) . . ?
C73 N72 C71 118.3(4) . . ?
C73 N72 Cu3 115.6(3) . . ?
C71 N72 Cu3 125.1(3) . . ?
C82 N81 N95 120.0(4) . . ?
C82 N81 Cu1 125.6(3) . . ?
N95 N81 Cu1 114.0(3) . . ?
C94 N95 N81 121.6(4) . . ?
C94 N95 Cu3 116.4(3) . . ?
N81 N95 Cu3 121.2(3) . . ?
C99 N98 C97 117.4(4) . . ?
C99 N98 Cu4 117.6(4) . . ?
C97 N98 Cu4 124.6(3) . . ?
C111 N112 C113 117.2(5) . . ?
C111 N112 Cu3 110.3(3) . . ?
C113 N112 Cu3 123.5(3) . . ?
N135 N121 C122 122.3(4) . . ?
N135 N121 Cu1 120.5(3) . . ?
C122 N121 Cu1 114.3(3) . . ?
N121 N135 C134 120.7(4) . . ?
N121 N135 Cu2 107.2(3) . . ?
C134 N135 Cu2 130.4(3) . . ?
C139 N138 C137 118.5(4) . . ?
C139 N138 Cu1 123.9(3) . . ?
C137 N138 Cu1 112.9(3) . . ?
C153 N152 C151 118.0(5) . . ?
C153 N152 Cu4 118.4(4) . . ?
C151 N152 Cu4 123.5(3) . . ?
N1 C2 C3 120.4(4) . . ?
N1 C2 C17 112.2(4) . . ?
C3 C2 C17 127.4(4) . . ?
C2 C3 C13 116.4(4) . . ?
C2 C3 C4 134.8(5) . . ?
C13 C3 C4 108.3(4) . . ?
C5 C4 C16 117.4(5) . . ?
C5 C4 C3 137.4(5) . . ?
C16 C4 C3 105.1(4) . . ?
C4 C5 C6 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 118.7(5) . . ?
C5 C6 C23 121.7(5) . . ?
C7 C6 C23 119.5(5) . . ?
C8 C7 C6 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C16 C8 C7 115.5(5) . . ?
C16 C8 C9 116.5(5) . . ?
C7 C8 C9 128.0(5) . . ?
C10 C9 C8 122.2(5) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 C27 120.0(5) . . ?
C11 C10 C27 120.2(5) . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C16 119.3(4) . . ?
C11 C12 C13 135.8(5) . . ?
C16 C12 C13 104.8(4) . . ?
C14 C13 C3 119.2(4) . . ?
C14 C13 C12 132.1(4) . . ?
C3 C13 C12 108.6(4) . . ?
N15 C14 C13 121.0(4) . . ?
N15 C14 C31 112.9(4) . . ?
C13 C14 C31 125.8(4) . . ?
C8 C16 C4 124.4(5) . . ?
C8 C16 C12 122.3(5) . . ?
C4 C16 C12 113.2(4) . . ?
N18 C17 C22 122.8(5) . . ?
N18 C17 C2 115.1(4) . . ?
C22 C17 C2 121.8(5) . . ?
N18 C19 C20 121.4(5) . . ?
N18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.2(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 117.6(5) . . ?
C17 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C24A C23 C26A 109.0(7) . . ?
C26B C23 C24B 109.6(6) . . ?
C24A C23 C25A 108.6(7) . . ?
C26A C23 C25A 108.3(7) . . ?
C26B C23 C6 110.3(10) . . ?
C24A C23 C6 113.3(15) . . ?
C26A C23 C6 99.6(14) . . ?
C24B C23 C6 111.3(9) . . ?
C25A C23 C6 117.4(17) . . ?
C26B C23 C25B 108.2(6) . . ?
C24B C23 C25B 107.8(6) . . ?
C25A C23 C25B 16.6(15) . . ?
C23 C24A H24A 109.5 . . ?
C23 C24A H24B 109.5 . . ?
C23 C24A H24C 109.5 . . ?
C23 C25A H25A 109.5 . . ?
C23 C25A H25B 109.5 . . ?
C23 C25A H25C 109.5 . . ?
C23 C26A H26A 109.5 . . ?
C23 C26A H26B 109.5 . . ?
C23 C26A H26C 109.5 . . ?
C23 C24B H24D 109.5 . . ?
C23 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23 C25B H25D 109.5 . . ?
C23 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23 C26B H26D 109.5 . . ?
C23 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28 C27 C30 108.4(5) . . ?
C28 C27 C10 110.1(5) . . ?
C30 C27 C10 112.1(4) . . ?
C28 C27 C29 109.8(5) . . ?
C30 C27 C29 108.8(5) . . ?
C10 C27 C29 107.7(5) . . ?
C27 C28 H281 109.5 . . ?
C27 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C27 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C27 C29 H291 109.5 . . ?
C27 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C27 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C27 C30 H301 109.5 . . ?
C27 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C27 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
N32 C31 C36 123.2(5) . . ?
N32 C31 C14 116.1(4) . . ?
C36 C31 C14 120.6(5) . . ?
N32 C33 C34 123.9(5) . . ?
N32 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
C33 C34 C35 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 118.2(5) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C31 C36 C35 118.9(5) . . ?
C31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N41 C42 C43 121.0(4) . . ?
N41 C42 C57 113.8(4) . . ?
C43 C42 C57 125.2(4) . . ?
C42 C43 C53 115.8(4) . . ?
C42 C43 C44 135.2(5) . . ?
C53 C43 C44 109.0(4) . . ?
C45 C44 C56 119.1(5) . . ?
C45 C44 C43 136.5(5) . . ?
C56 C44 C43 104.3(4) . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 118.8(5) . . ?
C47 C46 C63 122.2(5) . . ?
C45 C46 C63 119.0(5) . . ?
C46 C47 C48 123.2(5) . . ?
C46 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C49 C48 C56 116.0(5) . . ?
C49 C48 C47 129.3(5) . . ?
C56 C48 C47 114.7(5) . . ?
C50 C49 C48 122.5(5) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C51 119.9(5) . . ?
C49 C50 C67 118.9(5) . . ?
C51 C50 C67 121.1(5) . . ?
C52 C51 C50 119.7(5) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C56 119.3(4) . . ?
C51 C52 C53 136.3(5) . . ?
C56 C52 C53 104.5(4) . . ?
C54 C53 C43 120.4(4) . . ?
C54 C53 C52 131.2(4) . . ?
C43 C53 C52 108.3(4) . . ?
N55 C54 C53 120.0(4) . . ?
N55 C54 C71 118.0(4) . . ?
C53 C54 C71 121.9(4) . . ?
C48 C56 C52 122.6(5) . . ?
C48 C56 C44 123.4(5) . . ?
C52 C56 C44 113.9(4) . . ?
N58 C57 C62 122.4(5) . . ?
N58 C57 C42 114.1(4) . . ?
C62 C57 C42 123.1(4) . . ?
N58 C59 C60 123.1(6) . . ?
N58 C59 H59 118.4 . . ?
C60 C59 H59 118.4 . . ?
C61 C60 C59 119.3(5) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C62 119.3(6) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C57 C62 C61 118.8(5) . . ?
C57 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C64B C63 C66B 109.1(8) . . ?
C64B C63 C65B 109.1(7) . . ?
C66B C63 C65B 108.5(8) . . ?
C66A C63 C65A 109.8(5) . . ?
C66A C63 C46 109.1(6) . . ?
C64B C63 C46 118.5(16) . . ?
C66B C63 C46 108(2) . . ?
C65B C63 C46 103.7(18) . . ?
C65A C63 C46 111.4(6) . . ?
C66A C63 C64A 108.6(5) . . ?
C65A C63 C64A 107.4(5) . . ?
C46 C63 C64A 110.5(5) . . ?
C63 C64A H641 109.5 . . ?
C63 C64A H642 109.5 . . ?
H641 C64A H642 109.5 . . ?
C63 C64A H643 109.4 . . ?
H641 C64A H643 109.5 . . ?
H642 C64A H643 109.5 . . ?
C63 C65A H651 109.5 . . ?
C63 C65A H652 109.4 . . ?
H651 C65A H652 109.5 . . ?
C63 C65A H653 109.4 . . ?
H651 C65A H653 109.5 . . ?
H652 C65A H653 109.5 . . ?
C63 C66A H661 109.5 . . ?
C63 C66A H662 109.4 . . ?
H661 C66A H662 109.5 . . ?
C63 C66A H663 109.4 . . ?
H661 C66A H663 109.5 . . ?
H662 C66A H663 109.5 . . ?
C63 C64B H644 109.5 . . ?
C63 C64B H645 109.5 . . ?
H644 C64B H645 109.5 . . ?
C63 C64B H646 109.4 . . ?
H644 C64B H646 109.5 . . ?
H645 C64B H646 109.5 . . ?
C63 C65B H654 109.6 . . ?
C63 C65B H655 109.3 . . ?
H654 C65B H655 109.5 . . ?
C63 C65B H656 109.5 . . ?
H654 C65B H656 109.5 . . ?
H655 C65B H656 109.5 . . ?
C63 C66B H664 109.4 . . ?
C63 C66B H665 109.6 . . ?
H664 C66B H665 109.5 . . ?
C63 C66B H666 109.5 . . ?
H664 C66B H666 109.5 . . ?
H665 C66B H666 109.5 . . ?
C70 C67 C50 115.3(5) . . ?
C70 C67 C69 108.1(7) . . ?
C50 C67 C69 109.3(5) . . ?
C70 C67 C68 107.4(6) . . ?
C50 C67 C68 110.0(5) . . ?
C69 C67 C68 106.3(6) . . ?
C67 C68 H681 109.5 . . ?
C67 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C67 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C67 C69 H691 109.5 . . ?
C67 C69 H692 109.5 . . ?
H691 C69 H692 109.5 . . ?
C67 C69 H693 109.5 . . ?
H691 C69 H693 109.5 . . ?
H692 C69 H693 109.5 . . ?
C67 C70 H701 109.5 . . ?
C67 C70 H702 109.5 . . ?
H701 C70 H702 109.5 . . ?
C67 C70 H703 109.5 . . ?
H701 C70 H703 109.5 . . ?
H702 C70 H703 109.5 . . ?
N72 C71 C76 121.3(4) . . ?
N72 C71 C54 116.9(4) . . ?
C76 C71 C54 121.7(4) . . ?
N72 C73 C74 124.2(5) . . ?
N72 C73 H73 117.9 . . ?
C74 C73 H73 117.9 . . ?
C73 C74 C75 117.2(5) . . ?
C73 C74 H74 121.4 . . ?
C75 C74 H74 121.4 . . ?
C74 C75 C76 120.1(5) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 118.8(5) . . ?
C75 C76 H76 120.6 . . ?
C71 C76 H76 120.6 . . ?
N81 C82 C83 121.3(4) . . ?
N81 C82 C97 118.4(4) . . ?
C83 C82 C97 120.3(4) . . ?
C82 C83 C93 118.1(4) . . ?
C82 C83 C84 131.9(4) . . ?
C93 C83 C84 109.9(4) . . ?
C85 C84 C95 120.0(5) . . ?
C85 C84 C83 136.5(5) . . ?
C95 C84 C83 103.6(4) . . ?
C84 C85 C86 119.5(5) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C87 C86 C85 119.2(5) . . ?
C87 C86 C103 120.5(5) . . ?
C85 C86 C103 120.3(5) . . ?
C86 C87 C88 122.8(5) . . ?
C86 C87 H87 118.6 . . ?
C88 C87 H87 118.6 . . ?
C87 C88 C95 117.1(5) . . ?
C87 C88 C89 128.6(5) . . ?
C95 C88 C89 114.3(5) . . ?
C90 C89 C88 123.0(5) . . ?
C90 C89 H89 118.5 . . ?
C88 C89 H89 118.5 . . ?
C89 C90 C91 118.8(5) . . ?
C89 C90 C107 121.9(5) . . ?
C91 C90 C107 119.1(5) . . ?
C92 C91 C90 121.2(5) . . ?
C92 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C91 C92 C95 117.4(4) . . ?
C91 C92 C93 136.7(5) . . ?
C95 C92 C93 105.9(4) . . ?
C94 C93 C83 117.2(4) . . ?
C94 C93 C92 135.5(4) . . ?
C83 C93 C92 107.2(4) . . ?
N95 C94 C93 120.7(4) . . ?
N95 C94 C111 112.7(4) . . ?
C93 C94 C111 126.6(4) . . ?
C92 C95 C88 125.2(5) . . ?
C92 C95 C84 113.3(4) . . ?
C88 C95 C84 121.4(5) . . ?
N98 C97 C102 121.1(4) . . ?
N98 C97 C82 117.5(4) . . ?
C102 C97 C82 121.2(4) . . ?
N98 C99 C100 124.1(5) . . ?
N98 C99 H99 118.0 . . ?
C100 C99 H99 118.0 . . ?
C99 C100 C101 119.9(5) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 C102 118.1(5) . . ?
C100 C101 H101 121.0 . . ?
C102 C101 H101 121.0 . . ?
C97 C102 C101 119.4(5) . . ?
C97 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C205 C103 C206 110.2(11) . . ?
C205 C103 C204 110.2(11) . . ?
C206 C103 C204 108.7(7) . . ?
C205 C103 C86 111.6(15) . . ?
C206 C103 C86 109.3(13) . . ?
C204 C103 C86 106.8(13) . . ?
C105 C103 C86 110.3(5) . . ?
C105 C103 C106 108.5(5) . . ?
C86 C103 C106 109.2(5) . . ?
C105 C103 C104 107.9(5) . . ?
C86 C103 C104 113.0(5) . . ?
C106 C103 C104 107.9(5) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
C103 C106 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
C103 C204 H20A 109.5 . . ?
C103 C204 H20B 109.5 . . ?
H20A C204 H20B 109.5 . . ?
C103 C204 H20C 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
C103 C205 H20D 109.5 . . ?
C103 C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
C103 C205 H20F 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
C103 C206 H20G 109.5 . . ?
C103 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C103 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
C109 C107 C108 108.6(5) . . ?
C109 C107 C90 111.2(5) . . ?
C108 C107 C90 111.4(4) . . ?
C109 C107 C110 109.3(5) . . ?
C108 C107 C110 110.0(5) . . ?
C90 C107 C110 106.3(5) . . ?
C107 C108 H104 109.5 . . ?
C107 C108 H105 109.5 . . ?
H104 C108 H105 109.5 . . ?
C107 C108 H106 109.5 . . ?
H104 C108 H106 109.5 . . ?
H105 C108 H106 109.5 . . ?
C107 C109 H107 109.5 . . ?
C107 C109 H108 109.5 . . ?
H107 C109 H108 109.5 . . ?
C107 C109 H109 109.5 . . ?
H107 C109 H109 109.5 . . ?
H108 C109 H109 109.5 . . ?
C107 C110 H110 109.5 . . ?
C107 C110 H111 109.5 . . ?
H110 C110 H111 109.5 . . ?
C107 C110 H112 109.5 . . ?
H110 C110 H112 109.5 . . ?
H111 C110 H112 109.5 . . ?
N112 C111 C116 123.4(5) . . ?
N112 C111 C94 114.3(4) . . ?
C116 C111 C94 122.1(5) . . ?
N112 C113 C114 123.0(5) . . ?
N112 C113 H113 118.5 . . ?
C114 C113 H113 118.5 . . ?
C115 C114 C113 119.0(5) . . ?
C115 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
C114 C115 C116 119.3(5) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C115 C116 C111 118.1(5) . . ?
C115 C116 H116 120.9 . . ?
C111 C116 H116 120.9 . . ?
N121 C122 C123 120.7(4) . . ?
N121 C122 C137 110.9(4) . . ?
C123 C122 C137 128.4(4) . . ?
C122 C123 C133 117.2(4) . . ?
C122 C123 C124 134.9(5) . . ?
C133 C123 C124 107.5(4) . . ?
C125 C124 C136 118.7(5) . . ?
C125 C124 C123 136.0(5) . . ?
C136 C124 C123 105.1(4) . . ?
C124 C125 C126 120.5(5) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C127 C126 C125 120.4(5) . . ?
C127 C126 C143 122.1(5) . . ?
C125 C126 C143 117.5(5) . . ?
C126 C127 C128 120.3(5) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 H127 119.8 . . ?
C136 C128 C129 115.8(5) . . ?
C136 C128 C127 117.6(5) . . ?
C129 C128 C127 126.5(5) . . ?
C130 C129 C128 121.0(5) . . ?
C130 C129 H129 119.5 . . ?
C128 C129 H129 119.5 . . ?
C129 C130 C131 120.2(5) . . ?
C129 C130 C147 123.3(5) . . ?
C131 C130 C147 116.6(5) . . ?
C132 C131 C130 120.4(5) . . ?
C132 C131 H131 119.8 . . ?
C130 C131 H131 119.8 . . ?
C131 C132 C136 118.0(4) . . ?
C131 C132 C133 137.0(5) . . ?
C136 C132 C133 104.9(4) . . ?
C134 C133 C123 118.8(4) . . ?
C134 C133 C132 131.3(5) . . ?
C123 C133 C132 109.6(4) . . ?
N135 C134 C133 120.2(5) . . ?
N135 C134 C151 114.4(4) . . ?
C133 C134 C151 125.1(5) . . ?
C128 C136 C132 124.7(5) . . ?
C128 C136 C124 122.4(5) . . ?
C132 C136 C124 112.8(4) . . ?
N138 C137 C142 122.3(5) . . ?
N138 C137 C122 115.0(4) . . ?
C142 C137 C122 122.6(4) . . ?
N138 C139 C140 123.0(5) . . ?
N138 C139 H139 118.5 . . ?
C140 C139 H139 118.5 . . ?
C139 C140 C141 117.9(6) . . ?
C139 C140 H140 121.1 . . ?
C141 C140 H140 121.1 . . ?
C142 C141 C140 120.1(5) . . ?
C142 C141 H141 119.9 . . ?
C140 C141 H141 119.9 . . ?
C141 C142 C137 118.0(5) . . ?
C141 C142 H142 121.0 . . ?
C137 C142 H142 121.0 . . ?
C145 C143 C144 109.8(6) . . ?
C145 C143 C126 109.2(5) . . ?
C144 C143 C126 107.5(5) . . ?
C145 C143 C146 110.2(6) . . ?
C144 C143 C146 108.4(6) . . ?
C126 C143 C146 111.7(5) . . ?
C143 C144 H241 109.5 . . ?
C143 C144 H242 109.5 . . ?
H241 C144 H242 109.5 . . ?
C143 C144 H243 109.5 . . ?
H241 C144 H243 109.5 . . ?
H242 C144 H243 109.5 . . ?
C143 C145 H244 109.5 . . ?
C143 C145 H245 109.5 . . ?
H244 C145 H245 109.5 . . ?
C143 C145 H246 109.5 . . ?
H244 C145 H246 109.5 . . ?
H245 C145 H246 109.5 . . ?
C143 C146 H247 109.5 . . ?
C143 C146 H248 109.5 . . ?
H247 C146 H248 109.5 . . ?
C143 C146 H249 109.5 . . ?
H247 C146 H249 109.5 . . ?
H248 C146 H249 109.5 . . ?
C150 C147 C148 108.9(5) . . ?
C150 C147 C149 110.4(6) . . ?
C148 C147 C149 108.5(5) . . ?
C150 C147 C130 109.2(5) . . ?
C148 C147 C130 111.7(5) . . ?
C149 C147 C130 108.2(5) . . ?
C147 C148 H250 109.5 . . ?
C147 C148 H251 109.5 . . ?
H250 C148 H251 109.5 . . ?
C147 C148 H252 109.5 . . ?
H250 C148 H252 109.5 . . ?
H251 C148 H252 109.5 . . ?
C147 C149 H253 109.5 . . ?
C147 C149 H254 109.5 . . ?
H253 C149 H254 109.5 . . ?
C147 C149 H255 109.5 . . ?
H253 C149 H255 109.5 . . ?
H254 C149 H255 109.5 . . ?
C147 C150 H256 109.5 . . ?
C147 C150 H257 109.5 . . ?
H256 C150 H257 109.5 . . ?
C147 C150 H258 109.5 . . ?
H256 C150 H258 109.5 . . ?
H257 C150 H258 109.5 . . ?
N152 C151 C156 123.1(5) . . ?
N152 C151 C134 116.1(4) . . ?
C156 C151 C134 120.7(5) . . ?
N152 C153 C154 122.6(5) . . ?
N152 C153 H153 118.7 . . ?
C154 C153 H153 118.7 . . ?
C155 C154 C153 118.9(5) . . ?
C155 C154 H154 120.6 . . ?
C153 C154 H154 120.6 . . ?
C154 C155 C156 119.2(5) . . ?
C154 C155 H155 120.4 . . ?
C156 C155 H155 120.4 . . ?
C151 C156 C155 118.2(5) . . ?
C151 C156 H156 120.9 . . ?
C155 C156 H156 120.9 . . ?
F3A P1A F6A 91.5(3) . . ?
F3A P1A F2A 91.3(3) . . ?
F6A P1A F2A 91.6(3) . . ?
F3A P1A F5A 90.9(3) . . ?
F6A P1A F5A 177.2(3) . . ?
F2A P1A F5A 89.7(3) . . ?
F3A P1A F1A 90.2(3) . . ?
F6A P1A F1A 89.6(3) . . ?
F2A P1A F1A 178.0(3) . . ?
F5A P1A F1A 89.0(3) . . ?
F3A P1A F4A 178.9(4) . . ?
F6A P1A F4A 89.1(3) . . ?
F2A P1A F4A 89.6(3) . . ?
F5A P1A F4A 88.4(3) . . ?
F1A P1A F4A 88.8(3) . . ?
F3B P1B F6B 91.2(3) . . ?
F3B P1B F2B 91.2(3) . . ?
F6B P1B F2B 91.4(3) . . ?
F3B P1B F5B 90.6(3) . . ?
F6B P1B F5B 177.8(4) . . ?
F2B P1B F5B 89.9(3) . . ?
F3B P1B F1B 90.1(3) . . ?
F6B P1B F1B 89.6(3) . . ?
F2B P1B F1B 178.4(4) . . ?
F5B P1B F1B 89.1(3) . . ?
F3B P1B F4B 178.7(4) . . ?
F6B P1B F4B 89.6(3) . . ?
F2B P1B F4B 89.8(3) . . ?
F5B P1B F4B 88.6(3) . . ?
F1B P1B F4B 89.0(3) . . ?
F7 P2 F12 91.0(3) . . ?
F7 P2 F11 90.7(3) . . ?
F12 P2 F11 178.2(3) . . ?
F7 P2 F10 91.9(3) . . ?
F12 P2 F10 90.9(3) . . ?
F11 P2 F10 89.6(3) . . ?
F7 P2 F9 89.9(3) . . ?
F12 P2 F9 89.3(3) . . ?
F11 P2 F9 90.2(3) . . ?
F10 P2 F9 178.1(3) . . ?
F7 P2 F8 178.6(3) . . ?
F12 P2 F8 89.2(3) . . ?
F11 P2 F8 89.1(3) . . ?
F10 P2 F8 89.4(3) . . ?
F9 P2 F8 88.7(3) . . ?
F18 P3 F16 90.7(3) . . ?
F18 P3 F17 179.4(3) . . ?
F16 P3 F17 89.6(3) . . ?
F18 P3 F14 89.7(2) . . ?
F16 P3 F14 90.3(3) . . ?
F17 P3 F14 90.8(3) . . ?
F18 P3 F15 90.8(3) . . ?
F16 P3 F15 178.5(3) . . ?
F17 P3 F15 89.0(3) . . ?
F14 P3 F15 90.2(3) . . ?
F18 P3 F13 89.6(2) . . ?
F16 P3 F13 90.4(3) . . ?
F17 P3 F13 89.8(2) . . ?
F14 P3 F13 179.0(3) . . ?
F15 P3 F13 89.1(3) . . ?
F21 P4 F23 92.8(3) . . ?
F21 P4 F20 90.2(2) . . ?
F23 P4 F20 90.6(2) . . ?
F21 P4 F19 91.1(2) . . ?
F23 P4 F19 90.8(2) . . ?
F20 P4 F19 178.0(3) . . ?
F21 P4 F22 178.0(3) . . ?
F23 P4 F22 89.2(2) . . ?
F20 P4 F22 90.0(2) . . ?
F19 P4 F22 88.7(2) . . ?
F21 P4 F24 89.0(3) . . ?
F23 P4 F24 178.1(3) . . ?
F20 P4 F24 89.7(2) . . ?
F19 P4 F24 88.8(2) . . ?
F22 P4 F24 89.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N55 Cu2 N1 N15 -42.2(4) . . . . ?
N18 Cu2 N1 N15 -171.3(4) . . . . ?
N135 Cu2 N1 N15 82.3(4) . . . . ?
N55 Cu2 N1 C2 118.9(3) . . . . ?
N18 Cu2 N1 C2 -10.2(3) . . . . ?
N135 Cu2 N1 C2 -116.6(3) . . . . ?
C2 N1 N15 C14 -2.3(7) . . . . ?
Cu2 N1 N15 C14 157.0(3) . . . . ?
C2 N1 N15 Cu1 163.0(4) . . . . ?
Cu2 N1 N15 Cu1 -37.7(4) . . . . ?
N81 Cu1 N15 N1 94.3(3) . . . . ?
N138 Cu1 N15 N1 -110.0(3) . . . . ?
N121 Cu1 N15 N1 -29.6(3) . . . . ?
N81 Cu1 N15 C14 -102.8(4) . . . . ?
N138 Cu1 N15 C14 52.9(5) . . . . ?
N121 Cu1 N15 C14 133.3(4) . . . . ?
N55 Cu2 N18 C19 81.6(5) . . . . ?
N135 Cu2 N18 C19 -72.4(4) . . . . ?
N1 Cu2 N18 C19 -162.8(5) . . . . ?
N55 Cu2 N18 C17 -122.4(3) . . . . ?
N135 Cu2 N18 C17 83.6(4) . . . . ?
N1 Cu2 N18 C17 -6.8(3) . . . . ?
N95 Cu3 N32 C33 68.5(4) . . . . ?
N72 Cu3 N32 C33 -141.6(4) . . . . ?
N112 Cu3 N32 C33 -19.3(4) . . . . ?
N95 Cu3 N32 C31 -111.2(4) . . . . ?
N72 Cu3 N32 C31 38.7(4) . . . . ?
N112 Cu3 N32 C31 161.1(3) . . . . ?
N98 Cu4 N41 N55 -88.9(4) . . . . ?
N152 Cu4 N41 N55 57.4(4) . . . . ?
N58 Cu4 N41 N55 173.4(4) . . . . ?
N98 Cu4 N41 C42 97.1(4) . . . . ?
N152 Cu4 N41 C42 -116.5(3) . . . . ?
N58 Cu4 N41 C42 -0.5(3) . . . . ?
C42 N41 N55 C54 -2.5(6) . . . . ?
Cu4 N41 N55 C54 -176.1(3) . . . . ?
C42 N41 N55 Cu2 169.1(3) . . . . ?
Cu4 N41 N55 Cu2 -4.5(5) . . . . ?
N18 Cu2 N55 N41 -126.1(3) . . . . ?
N135 Cu2 N55 N41 25.3(4) . . . . ?
N1 Cu2 N55 N41 135.9(3) . . . . ?
N18 Cu2 N55 C54 45.3(4) . . . . ?
N135 Cu2 N55 C54 -163.4(3) . . . . ?
N1 Cu2 N55 C54 -52.8(4) . . . . ?
N98 Cu4 N58 C57 -107.3(3) . . . . ?
N41 Cu4 N58 C57 15.6(3) . . . . ?
N152 Cu4 N58 C57 121.7(3) . . . . ?
N98 Cu4 N58 C59 40.5(5) . . . . ?
N41 Cu4 N58 C59 163.3(5) . . . . ?
N152 Cu4 N58 C59 -90.6(5) . . . . ?
N95 Cu3 N72 C73 174.1(3) . . . . ?
N32 Cu3 N72 C73 28.3(4) . . . . ?
N112 Cu3 N72 C73 -100.7(4) . . . . ?
N95 Cu3 N72 C71 5.1(4) . . . . ?
N32 Cu3 N72 C71 -140.7(4) . . . . ?
N112 Cu3 N72 C71 90.3(4) . . . . ?
N138 Cu1 N81 C82 45.0(4) . . . . ?
N15 Cu1 N81 C82 -163.2(4) . . . . ?
N121 Cu1 N81 C82 -49.3(4) . . . . ?
N138 Cu1 N81 N95 -127.8(3) . . . . ?
N15 Cu1 N81 N95 24.0(4) . . . . ?
N121 Cu1 N81 N95 138.0(3) . . . . ?
C82 N81 N95 C94 -5.6(6) . . . . ?
Cu1 N81 N95 C94 167.6(3) . . . . ?
C82 N81 N95 Cu3 -175.3(3) . . . . ?
Cu1 N81 N95 Cu3 -2.1(4) . . . . ?
N32 Cu3 N95 C94 -113.6(3) . . . . ?
N72 Cu3 N95 C94 98.6(4) . . . . ?
N112 Cu3 N95 C94 0.4(3) . . . . ?
N32 Cu3 N95 N81 56.6(4) . . . . ?
N72 Cu3 N95 N81 -91.2(4) . . . . ?
N112 Cu3 N95 N81 170.7(4) . . . . ?
N41 Cu4 N98 C99 173.7(3) . . . . ?
N152 Cu4 N98 C99 30.0(4) . . . . ?
N58 Cu4 N98 C99 -101.1(4) . . . . ?
N41 Cu4 N98 C97 1.5(5) . . . . ?
N152 Cu4 N98 C97 -142.2(4) . . . . ?
N58 Cu4 N98 C97 86.8(4) . . . . ?
N95 Cu3 N112 C111 15.8(3) . . . . ?
N32 Cu3 N112 C111 123.8(3) . . . . ?
N72 Cu3 N112 C111 -106.3(3) . . . . ?
N95 Cu3 N112 C113 161.7(5) . . . . ?
N32 Cu3 N112 C113 -90.3(5) . . . . ?
N72 Cu3 N112 C113 39.6(5) . . . . ?
N81 Cu1 N121 N135 -48.2(4) . . . . ?
N138 Cu1 N121 N135 -171.1(4) . . . . ?
N15 Cu1 N121 N135 81.9(3) . . . . ?
N81 Cu1 N121 C122 112.6(3) . . . . ?
N138 Cu1 N121 C122 -10.3(3) . . . . ?
N15 Cu1 N121 C122 -117.3(3) . . . . ?
C122 N121 N135 C134 -2.8(7) . . . . ?
Cu1 N121 N135 C134 156.5(3) . . . . ?
C122 N121 N135 Cu2 163.8(4) . . . . ?
Cu1 N121 N135 Cu2 -36.9(4) . . . . ?
N55 Cu2 N135 N121 93.0(3) . . . . ?
N18 Cu2 N135 N121 -109.6(3) . . . . ?
N1 Cu2 N135 N121 -29.9(3) . . . . ?
N55 Cu2 N135 C134 -102.1(4) . . . . ?
N18 Cu2 N135 C134 55.2(4) . . . . ?
N1 Cu2 N135 C134 134.9(4) . . . . ?
N81 Cu1 N138 C139 83.9(4) . . . . ?
N15 Cu1 N138 C139 -71.6(4) . . . . ?
N121 Cu1 N138 C139 -162.9(4) . . . . ?
N81 Cu1 N138 C137 -120.8(3) . . . . ?
N15 Cu1 N138 C137 83.7(4) . . . . ?
N121 Cu1 N138 C137 -7.5(3) . . . . ?
N98 Cu4 N152 C153 -143.3(4) . . . . ?
N41 Cu4 N152 C153 68.0(4) . . . . ?
N58 Cu4 N152 C153 -19.7(4) . . . . ?
N98 Cu4 N152 C151 39.9(4) . . . . ?
N41 Cu4 N152 C151 -108.8(4) . . . . ?
N58 Cu4 N152 C151 163.4(3) . . . . ?
N15 N1 C2 C3 5.1(7) . . . . ?
Cu2 N1 C2 C3 -155.5(4) . . . . ?
N15 N1 C2 C17 -175.7(4) . . . . ?
Cu2 N1 C2 C17 23.7(5) . . . . ?
N1 C2 C3 C13 -2.9(7) . . . . ?
C17 C2 C3 C13 178.0(5) . . . . ?
N1 C2 C3 C4 168.2(5) . . . . ?
C17 C2 C3 C4 -10.9(9) . . . . ?
C2 C3 C4 C5 4.4(11) . . . . ?
C13 C3 C4 C5 176.0(6) . . . . ?
C2 C3 C4 C16 -172.5(6) . . . . ?
C13 C3 C4 C16 -0.9(6) . . . . ?
C16 C4 C5 C6 -1.6(8) . . . . ?
C3 C4 C5 C6 -178.2(6) . . . . ?
C4 C5 C6 C7 2.2(9) . . . . ?
C4 C5 C6 C23 -177.6(5) . . . . ?
C5 C6 C7 C8 -0.6(9) . . . . ?
C23 C6 C7 C8 179.2(5) . . . . ?
C6 C7 C8 C16 -1.4(8) . . . . ?
C6 C7 C8 C9 179.2(6) . . . . ?
C16 C8 C9 C10 1.3(8) . . . . ?
C7 C8 C9 C10 -179.3(6) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C8 C9 C10 C27 -179.5(5) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C27 C10 C11 C12 179.1(5) . . . . ?
C10 C11 C12 C16 -0.6(8) . . . . ?
C10 C11 C12 C13 176.7(6) . . . . ?
C2 C3 C13 C14 -1.6(7) . . . . ?
C4 C3 C13 C14 -175.0(4) . . . . ?
C2 C3 C13 C12 174.5(4) . . . . ?
C4 C3 C13 C12 1.1(6) . . . . ?
C11 C12 C13 C14 -3.0(10) . . . . ?
C16 C12 C13 C14 174.5(5) . . . . ?
C11 C12 C13 C3 -178.5(6) . . . . ?
C16 C12 C13 C3 -0.9(6) . . . . ?
N1 N15 C14 C13 -2.6(7) . . . . ?
Cu1 N15 C14 C13 -163.7(4) . . . . ?
N1 N15 C14 C31 -177.0(4) . . . . ?
Cu1 N15 C14 C31 21.9(6) . . . . ?
C3 C13 C14 N15 4.4(7) . . . . ?
C12 C13 C14 N15 -170.6(5) . . . . ?
C3 C13 C14 C31 178.1(5) . . . . ?
C12 C13 C14 C31 3.0(9) . . . . ?
C7 C8 C16 C4 2.2(8) . . . . ?
C9 C8 C16 C4 -178.4(5) . . . . ?
C7 C8 C16 C12 178.5(5) . . . . ?
C9 C8 C16 C12 -2.0(8) . . . . ?
C5 C4 C16 C8 -0.7(8) . . . . ?
C3 C4 C16 C8 176.9(5) . . . . ?
C5 C4 C16 C12 -177.4(5) . . . . ?
C3 C4 C16 C12 0.3(6) . . . . ?
C11 C12 C16 C8 1.7(8) . . . . ?
C13 C12 C16 C8 -176.3(5) . . . . ?
C11 C12 C16 C4 178.4(5) . . . . ?
C13 C12 C16 C4 0.4(6) . . . . ?
C19 N18 C17 C22 5.3(8) . . . . ?
Cu2 N18 C17 C22 -152.4(4) . . . . ?
C19 N18 C17 C2 179.3(4) . . . . ?
Cu2 N18 C17 C2 21.6(5) . . . . ?
N1 C2 C17 N18 -30.6(6) . . . . ?
C3 C2 C17 N18 148.6(5) . . . . ?
N1 C2 C17 C22 143.5(5) . . . . ?
C3 C2 C17 C22 -37.4(8) . . . . ?
C17 N18 C19 C20 -4.7(8) . . . . ?
Cu2 N18 C19 C20 150.2(5) . . . . ?
N18 C19 C20 C21 -0.3(10) . . . . ?
C19 C20 C21 C22 4.6(11) . . . . ?
N18 C17 C22 C21 -1.0(8) . . . . ?
C2 C17 C22 C21 -174.6(5) . . . . ?
C20 C21 C22 C17 -4.0(10) . . . . ?
C5 C6 C23 C26B 89.7(14) . . . . ?
C7 C6 C23 C26B -90.2(14) . . . . ?
C5 C6 C23 C24A -7.4(19) . . . . ?
C7 C6 C23 C24A 172.7(18) . . . . ?
C5 C6 C23 C26A 108.2(19) . . . . ?
C7 C6 C23 C26A -71.7(19) . . . . ?
C5 C6 C23 C24B -32.1(15) . . . . ?
C7 C6 C23 C24B 148.0(14) . . . . ?
C5 C6 C23 C25A -135.3(19) . . . . ?
C7 C6 C23 C25A 44.9(19) . . . . ?
C5 C6 C23 C25B -151.3(12) . . . . ?
C7 C6 C23 C25B 28.9(13) . . . . ?
C9 C10 C27 C28 -57.6(7) . . . . ?
C11 C10 C27 C28 123.2(6) . . . . ?
C9 C10 C27 C30 -178.3(6) . . . . ?
C11 C10 C27 C30 2.5(8) . . . . ?
C9 C10 C27 C29 62.1(7) . . . . ?
C11 C10 C27 C29 -117.1(6) . . . . ?
C33 N32 C31 C36 -0.9(7) . . . . ?
Cu3 N32 C31 C36 178.7(4) . . . . ?
C33 N32 C31 C14 -178.0(4) . . . . ?
Cu3 N32 C31 C14 1.6(6) . . . . ?
N15 C14 C31 N32 49.0(6) . . . . ?
C13 C14 C31 N32 -125.1(5) . . . . ?
N15 C14 C31 C36 -128.2(5) . . . . ?
C13 C14 C31 C36 57.7(7) . . . . ?
C31 N32 C33 C34 1.9(8) . . . . ?
Cu3 N32 C33 C34 -177.8(5) . . . . ?
N32 C33 C34 C35 -2.0(10) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
N32 C31 C36 C35 0.1(8) . . . . ?
C14 C31 C36 C35 177.1(5) . . . . ?
C34 C35 C36 C31 -0.2(8) . . . . ?
N55 N41 C42 C43 -6.7(7) . . . . ?
Cu4 N41 C42 C43 167.3(4) . . . . ?
N55 N41 C42 C57 172.6(4) . . . . ?
Cu4 N41 C42 C57 -13.4(5) . . . . ?
N41 C42 C43 C53 9.7(7) . . . . ?
C57 C42 C43 C53 -169.6(5) . . . . ?
N41 C42 C43 C44 -172.5(5) . . . . ?
C57 C42 C43 C44 8.3(9) . . . . ?
C42 C43 C44 C45 3.1(11) . . . . ?
C53 C43 C44 C45 -179.0(6) . . . . ?
C42 C43 C44 C56 -177.2(6) . . . . ?
C53 C43 C44 C56 0.8(6) . . . . ?
C56 C44 C45 C46 5.4(8) . . . . ?
C43 C44 C45 C46 -174.8(6) . . . . ?
C44 C45 C46 C47 -6.4(8) . . . . ?
C44 C45 C46 C63 173.3(5) . . . . ?
C45 C46 C47 C48 4.3(9) . . . . ?
C63 C46 C47 C48 -175.4(5) . . . . ?
C46 C47 C48 C49 178.4(6) . . . . ?
C46 C47 C48 C56 -1.2(8) . . . . ?
C56 C48 C49 C50 1.2(8) . . . . ?
C47 C48 C49 C50 -178.4(6) . . . . ?
C48 C49 C50 C51 0.0(9) . . . . ?
C48 C49 C50 C67 179.7(5) . . . . ?
C49 C50 C51 C52 -0.5(8) . . . . ?
C67 C50 C51 C52 179.8(5) . . . . ?
C50 C51 C52 C56 -0.2(7) . . . . ?
C50 C51 C52 C53 179.9(6) . . . . ?
C42 C43 C53 C54 -4.0(7) . . . . ?
C44 C43 C53 C54 177.6(4) . . . . ?
C42 C43 C53 C52 177.1(4) . . . . ?
C44 C43 C53 C52 -1.3(6) . . . . ?
C51 C52 C53 C54 2.4(10) . . . . ?
C56 C52 C53 C54 -177.5(5) . . . . ?
C51 C52 C53 C43 -178.8(6) . . . . ?
C56 C52 C53 C43 1.3(5) . . . . ?
N41 N55 C54 C53 8.2(6) . . . . ?
Cu2 N55 C54 C53 -162.9(4) . . . . ?
N41 N55 C54 C71 -172.6(4) . . . . ?
Cu2 N55 C54 C71 16.3(6) . . . . ?
C43 C53 C54 N55 -4.8(7) . . . . ?
C52 C53 C54 N55 173.9(5) . . . . ?
C43 C53 C54 C71 176.1(5) . . . . ?
C52 C53 C54 C71 -5.3(8) . . . . ?
C49 C48 C56 C52 -1.9(8) . . . . ?
C47 C48 C56 C52 177.7(5) . . . . ?
C49 C48 C56 C44 -179.5(5) . . . . ?
C47 C48 C56 C44 0.2(8) . . . . ?
C51 C52 C56 C48 1.5(8) . . . . ?
C53 C52 C56 C48 -178.6(5) . . . . ?
C51 C52 C56 C44 179.3(5) . . . . ?
C53 C52 C56 C44 -0.8(6) . . . . ?
C45 C44 C56 C48 -2.3(8) . . . . ?
C43 C44 C56 C48 177.8(5) . . . . ?
C45 C44 C56 C52 179.9(5) . . . . ?
C43 C44 C56 C52 0.1(6) . . . . ?
C59 N58 C57 C62 -4.1(7) . . . . ?
Cu4 N58 C57 C62 146.4(4) . . . . ?
C59 N58 C57 C42 -177.5(5) . . . . ?
Cu4 N58 C57 C42 -26.9(5) . . . . ?
N41 C42 C57 N58 27.6(6) . . . . ?
C43 C42 C57 N58 -153.1(5) . . . . ?
N41 C42 C57 C62 -145.7(5) . . . . ?
C43 C42 C57 C62 33.6(8) . . . . ?
C57 N58 C59 C60 0.7(8) . . . . ?
Cu4 N58 C59 C60 -145.3(5) . . . . ?
N58 C59 C60 C61 2.4(9) . . . . ?
C59 C60 C61 C62 -2.1(9) . . . . ?
N58 C57 C62 C61 4.4(8) . . . . ?
C42 C57 C62 C61 177.2(5) . . . . ?
C60 C61 C62 C57 -1.1(8) . . . . ?
C47 C46 C63 C66A -88.1(8) . . . . ?
C45 C46 C63 C66A 92.2(8) . . . . ?
C47 C46 C63 C64B 126(2) . . . . ?
C45 C46 C63 C64B -53(2) . . . . ?
C47 C46 C63 C66B -110(2) . . . . ?
C45 C46 C63 C66B 71(2) . . . . ?
C47 C46 C63 C65B 5(2) . . . . ?
C45 C46 C63 C65B -174(2) . . . . ?
C47 C46 C63 C65A 33.2(10) . . . . ?
C45 C46 C63 C65A -146.5(9) . . . . ?
C47 C46 C63 C64A 152.5(8) . . . . ?
C45 C46 C63 C64A -27.2(9) . . . . ?
C49 C50 C67 C70 178.5(7) . . . . ?
C51 C50 C67 C70 -1.8(9) . . . . ?
C49 C50 C67 C69 56.4(8) . . . . ?
C51 C50 C67 C69 -123.9(6) . . . . ?
C49 C50 C67 C68 -59.9(7) . . . . ?
C51 C50 C67 C68 119.8(6) . . . . ?
C73 N72 C71 C76 -3.2(7) . . . . ?
Cu3 N72 C71 C76 165.5(4) . . . . ?
C73 N72 C71 C54 172.2(4) . . . . ?
Cu3 N72 C71 C54 -19.1(5) . . . . ?
N55 C54 C71 N72 89.9(5) . . . . ?
C53 C54 C71 N72 -90.9(5) . . . . ?
N55 C54 C71 C76 -94.7(6) . . . . ?
C53 C54 C71 C76 84.5(6) . . . . ?
C71 N72 C73 C74 1.5(7) . . . . ?
Cu3 N72 C73 C74 -168.3(4) . . . . ?
N72 C73 C74 C75 1.7(8) . . . . ?
C73 C74 C75 C76 -3.2(8) . . . . ?
C74 C75 C76 C71 1.7(8) . . . . ?
N72 C71 C76 C75 1.7(7) . . . . ?
C54 C71 C76 C75 -173.5(4) . . . . ?
N95 N81 C82 C83 9.6(7) . . . . ?
Cu1 N81 C82 C83 -162.8(3) . . . . ?
N95 N81 C82 C97 -172.8(4) . . . . ?
Cu1 N81 C82 C97 14.8(6) . . . . ?
N81 C82 C83 C93 -3.9(7) . . . . ?
C97 C82 C83 C93 178.6(4) . . . . ?
N81 C82 C83 C84 173.9(5) . . . . ?
C97 C82 C83 C84 -3.7(8) . . . . ?
C82 C83 C84 C85 4.7(10) . . . . ?
C93 C83 C84 C85 -177.4(6) . . . . ?
C82 C83 C84 C95 -176.3(5) . . . . ?
C93 C83 C84 C95 1.6(5) . . . . ?
C95 C84 C85 C86 -0.7(8) . . . . ?
C83 C84 C85 C86 178.2(6) . . . . ?
C84 C85 C86 C87 1.2(8) . . . . ?
C84 C85 C86 C103 -178.9(5) . . . . ?
C85 C86 C87 C88 -0.6(8) . . . . ?
C103 C86 C87 C88 179.5(5) . . . . ?
C86 C87 C88 C95 -0.5(8) . . . . ?
C86 C87 C88 C89 -178.0(5) . . . . ?
C87 C88 C89 C90 178.4(5) . . . . ?
C95 C88 C89 C90 0.8(7) . . . . ?
C88 C89 C90 C91 -0.3(8) . . . . ?
C88 C89 C90 C107 -175.7(5) . . . . ?
C89 C90 C91 C92 -1.2(7) . . . . ?
C107 C90 C91 C92 174.3(5) . . . . ?
C90 C91 C92 C95 2.0(7) . . . . ?
C90 C91 C92 C93 -177.7(5) . . . . ?
C82 C83 C93 C94 -5.4(7) . . . . ?
C84 C83 C93 C94 176.4(4) . . . . ?
C82 C83 C93 C92 176.3(4) . . . . ?
C84 C83 C93 C92 -1.9(5) . . . . ?
C91 C92 C93 C94 3.4(10) . . . . ?
C95 C92 C93 C94 -176.4(6) . . . . ?
C91 C92 C93 C83 -178.8(6) . . . . ?
C95 C92 C93 C83 1.5(5) . . . . ?
N81 N95 C94 C93 -4.1(7) . . . . ?
Cu3 N95 C94 C93 166.1(4) . . . . ?
N81 N95 C94 C111 174.8(4) . . . . ?
Cu3 N95 C94 C111 -15.0(5) . . . . ?
C83 C93 C94 N95 9.4(7) . . . . ?
C92 C93 C94 N95 -172.9(5) . . . . ?
C83 C93 C94 C111 -169.3(5) . . . . ?
C92 C93 C94 C111 8.4(9) . . . . ?
C91 C92 C95 C88 -1.4(8) . . . . ?
C93 C92 C95 C88 178.4(5) . . . . ?
C91 C92 C95 C84 179.7(4) . . . . ?
C93 C92 C95 C84 -0.5(6) . . . . ?
C87 C88 C95 C92 -177.8(5) . . . . ?
C89 C88 C95 C92 0.0(8) . . . . ?
C87 C88 C95 C84 1.0(8) . . . . ?
C89 C88 C95 C84 178.8(5) . . . . ?
C85 C84 C95 C92 178.6(5) . . . . ?
C83 C84 C95 C92 -0.6(6) . . . . ?
C85 C84 C95 C88 -0.4(8) . . . . ?
C83 C84 C95 C88 -179.6(5) . . . . ?
C99 N98 C97 C102 -3.3(7) . . . . ?
Cu4 N98 C97 C102 168.9(4) . . . . ?
C99 N98 C97 C82 171.4(4) . . . . ?
Cu4 N98 C97 C82 -16.4(6) . . . . ?
N81 C82 C97 N98 89.0(5) . . . . ?
C83 C82 C97 N98 -93.4(5) . . . . ?
N81 C82 C97 C102 -96.4(6) . . . . ?
C83 C82 C97 C102 81.3(6) . . . . ?
C97 N98 C99 C100 1.9(8) . . . . ?
Cu4 N98 C99 C100 -170.8(4) . . . . ?
N98 C99 C100 C101 1.6(9) . . . . ?
C99 C100 C101 C102 -3.6(9) . . . . ?
N98 C97 C102 C101 1.3(7) . . . . ?
C82 C97 C102 C101 -173.2(5) . . . . ?
C100 C101 C102 C97 2.2(8) . . . . ?
C87 C86 C103 C205 9.6(16) . . . . ?
C85 C86 C103 C205 -170.3(15) . . . . ?
C87 C86 C103 C206 -112.5(16) . . . . ?
C85 C86 C103 C206 67.6(16) . . . . ?
C87 C86 C103 C204 130.1(16) . . . . ?
C85 C86 C103 C204 -49.8(16) . . . . ?
C87 C86 C103 C105 49.5(8) . . . . ?
C85 C86 C103 C105 -130.4(7) . . . . ?
C87 C86 C103 C106 -69.6(8) . . . . ?
C85 C86 C103 C106 110.5(7) . . . . ?
C87 C86 C103 C104 170.4(7) . . . . ?
C85 C86 C103 C104 -9.6(8) . . . . ?
C89 C90 C107 C109 -19.6(7) . . . . ?
C91 C90 C107 C109 165.0(5) . . . . ?
C89 C90 C107 C108 -140.9(5) . . . . ?
C91 C90 C107 C108 43.8(7) . . . . ?
C89 C90 C107 C110 99.3(6) . . . . ?
C91 C90 C107 C110 -76.1(6) . . . . ?
C113 N112 C111 C116 -2.0(7) . . . . ?
Cu3 N112 C111 C116 146.3(4) . . . . ?
C113 N112 C111 C94 -176.5(4) . . . . ?
Cu3 N112 C111 C94 -28.2(5) . . . . ?
N95 C94 C111 N112 29.6(6) . . . . ?
C93 C94 C111 N112 -151.6(5) . . . . ?
N95 C94 C111 C116 -145.0(5) . . . . ?
C93 C94 C111 C116 33.8(8) . . . . ?
C111 N112 C113 C114 0.8(8) . . . . ?
Cu3 N112 C113 C114 -143.0(5) . . . . ?
N112 C113 C114 C115 0.4(9) . . . . ?
C113 C114 C115 C116 -0.4(8) . . . . ?
C114 C115 C116 C111 -0.7(8) . . . . ?
N112 C111 C116 C115 2.0(8) . . . . ?
C94 C111 C116 C115 176.1(5) . . . . ?
N135 N121 C122 C123 4.9(7) . . . . ?
Cu1 N121 C122 C123 -155.6(4) . . . . ?
N135 N121 C122 C137 -175.6(4) . . . . ?
Cu1 N121 C122 C137 24.0(5) . . . . ?
N121 C122 C123 C133 -3.4(7) . . . . ?
C137 C122 C123 C133 177.1(4) . . . . ?
N121 C122 C123 C124 169.5(5) . . . . ?
C137 C122 C123 C124 -10.0(9) . . . . ?
C122 C123 C124 C125 0.6(11) . . . . ?
C133 C123 C124 C125 174.0(6) . . . . ?
C122 C123 C124 C136 -173.8(5) . . . . ?
C133 C123 C124 C136 -0.4(5) . . . . ?
C136 C124 C125 C126 -3.4(8) . . . . ?
C123 C124 C125 C126 -177.2(6) . . . . ?
C124 C125 C126 C127 2.6(8) . . . . ?
C124 C125 C126 C143 -178.5(5) . . . . ?
C125 C126 C127 C128 -0.5(8) . . . . ?
C143 C126 C127 C128 -179.3(5) . . . . ?
C126 C127 C128 C136 -0.7(8) . . . . ?
C126 C127 C128 C129 176.6(5) . . . . ?
C136 C128 C129 C130 1.2(8) . . . . ?
C127 C128 C129 C130 -176.1(6) . . . . ?
C128 C129 C130 C131 -0.1(8) . . . . ?
C128 C129 C130 C147 179.5(5) . . . . ?
C129 C130 C131 C132 -0.7(8) . . . . ?
C147 C130 C131 C132 179.7(5) . . . . ?
C130 C131 C132 C136 0.4(8) . . . . ?
C130 C131 C132 C133 178.5(6) . . . . ?
C122 C123 C133 C134 0.2(7) . . . . ?
C124 C123 C133 C134 -174.5(4) . . . . ?
C122 C123 C133 C132 174.3(4) . . . . ?
C124 C123 C133 C132 -0.4(5) . . . . ?
C131 C132 C133 C134 -4.1(10) . . . . ?
C136 C132 C133 C134 174.2(5) . . . . ?
C131 C132 C133 C123 -177.2(6) . . . . ?
C136 C132 C133 C123 1.1(5) . . . . ?
N121 N135 C134 C133 -0.5(7) . . . . ?
Cu2 N135 C134 C133 -163.6(3) . . . . ?
N121 N135 C134 C151 -175.0(4) . . . . ?
Cu2 N135 C134 C151 21.8(6) . . . . ?
C123 C133 C134 N135 1.7(7) . . . . ?
C132 C133 C134 N135 -170.8(5) . . . . ?
C123 C133 C134 C151 175.6(5) . . . . ?
C132 C133 C134 C151 3.1(9) . . . . ?
C129 C128 C136 C132 -1.6(8) . . . . ?
C127 C128 C136 C132 176.0(5) . . . . ?
C129 C128 C136 C124 -177.7(5) . . . . ?
C127 C128 C136 C124 -0.2(8) . . . . ?
C131 C132 C136 C128 0.8(8) . . . . ?
C133 C132 C136 C128 -177.9(5) . . . . ?
C131 C132 C136 C124 177.3(5) . . . . ?
C133 C132 C136 C124 -1.4(6) . . . . ?
C125 C124 C136 C128 2.2(8) . . . . ?
C123 C124 C136 C128 177.7(5) . . . . ?
C125 C124 C136 C132 -174.4(5) . . . . ?
C123 C124 C136 C132 1.2(6) . . . . ?
C139 N138 C137 C142 3.6(7) . . . . ?
Cu1 N138 C137 C142 -153.2(4) . . . . ?
C139 N138 C137 C122 179.5(4) . . . . ?
Cu1 N138 C137 C122 22.7(5) . . . . ?
N121 C122 C137 N138 -31.3(6) . . . . ?
C123 C122 C137 N138 148.2(5) . . . . ?
N121 C122 C137 C142 144.6(5) . . . . ?
C123 C122 C137 C142 -35.8(8) . . . . ?
C137 N138 C139 C140 -4.9(8) . . . . ?
Cu1 N138 C139 C140 149.2(5) . . . . ?
N138 C139 C140 C141 3.4(10) . . . . ?
C139 C140 C141 C142 -0.6(10) . . . . ?
C140 C141 C142 C137 -0.6(10) . . . . ?
N138 C137 C142 C141 -0.9(8) . . . . ?
C122 C137 C142 C141 -176.6(5) . . . . ?
C127 C126 C143 C145 123.7(6) . . . . ?
C125 C126 C143 C145 -55.1(7) . . . . ?
C127 C126 C143 C144 -117.3(6) . . . . ?
C125 C126 C143 C144 63.9(7) . . . . ?
C127 C126 C143 C146 1.5(8) . . . . ?
C125 C126 C143 C146 -177.3(6) . . . . ?
C129 C130 C147 C150 123.7(6) . . . . ?
C131 C130 C147 C150 -56.7(7) . . . . ?
C129 C130 C147 C148 3.2(8) . . . . ?
C131 C130 C147 C148 -177.2(5) . . . . ?
C129 C130 C147 C149 -116.2(6) . . . . ?
C131 C130 C147 C149 63.4(7) . . . . ?
C153 N152 C151 C156 1.0(7) . . . . ?
Cu4 N152 C151 C156 177.8(4) . . . . ?
C153 N152 C151 C134 -176.1(5) . . . . ?
Cu4 N152 C151 C134 0.7(6) . . . . ?
N135 C134 C151 N152 52.3(6) . . . . ?
C133 C134 C151 N152 -121.9(5) . . . . ?
N135 C134 C151 C156 -124.9(5) . . . . ?
C133 C134 C151 C156 60.9(7) . . . . ?
C151 N152 C153 C154 -0.2(8) . . . . ?
Cu4 N152 C153 C154 -177.2(4) . . . . ?
N152 C153 C154 C155 0.7(9) . . . . ?
C153 C154 C155 C156 -1.9(8) . . . . ?
N152 C151 C156 C155 -2.2(7) . . . . ?
C134 C151 C156 C155 174.9(5) . . . . ?
C154 C155 C156 C151 2.5(7) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974467'
#######################################################################
#
#                 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_III
# SG1202

# start Validation Reply Form
_vrf_CHEMW03_III                 
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
_vrf_PLAT051_III                 
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 12.55 %
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
_vrf_PLAT213_III                 
;
PROBLEM: Atom C27 has ADP max/min Ratio ..... 4.9 prolat
RESPONSE: Disordered t-Bu groups have larger Uij than atoms at the core of 
the cations, so the spread of Uij values is large.
;
_vrf_PLAT220_III                 
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.0 Ratio
RESPONSE: Disordered t-Bu groups have larger Uij than atoms at the core of 
the cations, so the spread of Uij values is large.
;
_vrf_PLAT231_III                 
;
PROBLEM: Hirshfeld Test (Solvent) P1 -- F4 .. 11.5 su
RESPONSE: Consequence of untreated disordered in the PF6 anions.
Attempts to model disorder for these anions was unproductive fiven the
overall quality of the data from these very difficult to grow and handle 
crystals.
;
_vrf_PLAT934_III                 
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 2 Check
RESPONSE: Consequence of the overal crystal quality and the disorder
model being an approximation to the actual structure.
;
_vrf_PLAT973_III                 
;
PROBLEM: Large Calcd. Positive Residual Density on Cu2 1.63 eA-3
RESPONSE: Consequence of data quality.  Playing with the absorption 
corrections did not help here. Trying Zn in place of Cu gives a poorer result.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             23-Feb-2012

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C112 H104 Cu4 N16 S8 4+, 4(F6 P -), 2(C H Cl3), 2(C3 H6 O)'
_chemical_formula_sum            'C120 H118 Cl6 Cu4 F24 N16 O2 P4 S8'
_chemical_formula_weight         3119.57
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 480 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 462 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cl Cl 24 0.1484 0.1585
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cu Cu 16 0.3201 1.2651
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 96 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 64 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 8 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 16 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
S S 32 0.1246 0.1234
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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                   14.8533(2)
_cell_length_b                   42.4657(4)
_cell_length_c                   23.1133(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2051(13)
_cell_angle_gamma                90.00
_cell_volume                     14518.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    17594
_cell_measurement_theta_min      1.9873
_cell_measurement_theta_max      27.3312

_exptl_crystal_description       tablet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6352
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_min  0.72649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)
;

_exptl_special_details           
;
Solvent used: acetone / chloroform / diethyl ether
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 637
Seconds exposure per frame: 200.0
Degrees rotation per frame: 0.8
Crystal-detector distance (mm): 80.0
Client: Nelli Rahanyan
Sample code: RNP-857  (SG1202)
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            57097
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.39
_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             15081
_reflns_number_gt                9224
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

_refine_special_details          
; 
The asymmetric contains one half of a C2-symmetric disordered tetranuclear 
Cu-complex cation, two PF6- anions and one disordered molecule of each of 
CHCl3 and acetone.  One of the two unique ligands in the cation is disordered 
over its entirety, while both t-butyl groups of the other unique ligand are 
also disordered over two orientations. Two sets of overlapping positions 
were defined for the atoms of the fully disordered ligand and the site 
occupation factor of the major conformation refined to 0.582(2).  
Similarity restraints were applied to the chemically equivalent bond 
lengths and angles involving all disordered atoms, while neighbouring 
atoms within and between each conformation of the disordered ligand were 
restrained to have similar atomic displacement parameters.  The disordered 
t-butyl groups of the other unique ligand were treated similarly with an 
additional restraint being applied in order to keep the methyl C...C 
distances within each orientation of the t-butyl groups similar.  The major 
orientations of the two groups refined to 0.672(8) and 0.890(18).  The 
anions show signs of disorder, but this has not been modelled.  The nature 
of the solvent molecules present was estimated from an assessment of the 
residual electron density peaks, although the indications are weak.  The 
solvent molecules are disordered and clustered into two large cavities per 
unit cell, where each cavity contains four of each type of solvent molecule. 
As these solvent molecules could not be modelled sufficiently well, their 
contribution to the diffraction data was removed by using the SQUEEZE 
procedure of the program PLATON.  Each unit cell contains two cavities of 
1579 Å³ situated about two-fold axes.  The electron count in each 
cavity was calculated to be approximately 342 e or 86 e per asymmetric 
unit.  One CHCl3 and one acetone molecule contribute 90 e, so it has been 
assumed that this represents the contents of the asymmetric unit and the 
empirical formula, formula weight, density, linear absorption coefficient 
and F(000) were calculated accordingly.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.121 1579 346 ' '
2 0.500 0.500 0.384 1579 346 ' '
_platon_squeeze_details          
; See _refine_special_details
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] 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         15081
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     1518
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.3243
_refine_ls_wR_factor_gt          0.2934
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.130

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
Cu1 Cu -0.03596(4) 0.410015(14) 0.12002(3) 0.0437(2) Uani 1 1 d . . .
Cu2 Cu -0.10534(5) 0.363124(15) 0.22874(3) 0.0518(2) Uani 1 1 d . . .
S1 S -0.25942(10) 0.38528(4) 0.34689(8) 0.0604(4) Uani 1 1 d . . .
S2 S -0.02463(12) 0.51303(3) 0.14708(6) 0.0568(4) Uani 1 1 d . C .
N1 N -0.0860(3) 0.42751(9) 0.19702(18) 0.0426(10) Uani 1 1 d . C .
N2 N -0.1119(3) 0.40861(9) 0.23950(18) 0.0407(9) Uani 1 1 d . C .
N3 N -0.0941(3) 0.39663(9) 0.37972(17) 0.0393(9) Uani 1 1 d . . .
N4 N -0.0395(3) 0.45746(10) 0.10490(18) 0.0496(11) Uani 1 1 d . C .
C1 C -0.1412(3) 0.42164(11) 0.2869(2) 0.0390(11) Uani 1 1 d . . .
C2 C -0.1599(3) 0.45380(11) 0.2899(2) 0.0410(11) Uani 1 1 d . C .
C3 C -0.1421(4) 0.47335(12) 0.2434(2) 0.0457(12) Uani 1 1 d . . .
C4 C -0.1000(3) 0.45922(11) 0.1991(2) 0.0411(11) Uani 1 1 d . C .
C5 C -0.2004(4) 0.47244(12) 0.3349(2) 0.0468(12) Uani 1 1 d . . .
C6 C -0.2270(4) 0.46652(13) 0.3885(3) 0.0531(14) Uani 1 1 d . C .
H6 H -0.2212 0.4459 0.4043 0.064 Uiso 1 1 calc R . .
C7 C -0.2635(4) 0.49106(14) 0.4211(3) 0.0578(15) Uani 1 1 d . . .
C8 C -0.2692(5) 0.52103(16) 0.3964(3) 0.0720(19) Uani 1 1 d . C .
H8 H -0.2921 0.5377 0.4182 0.086 Uiso 1 1 calc R . .
C9 C -0.2429(5) 0.52761(15) 0.3413(3) 0.0705(19) Uani 1 1 d . . .
C10 C -0.2451(6) 0.55742(16) 0.3121(3) 0.086(2) Uani 1 1 d . C .
H10 H -0.2674 0.5754 0.3307 0.103 Uiso 1 1 calc R . .
C11 C -0.2149(6) 0.56058(14) 0.2564(3) 0.081(2) Uani 1 1 d . . .
C12 C -0.1825(5) 0.53435(13) 0.2290(3) 0.0646(17) Uani 1 1 d . C .
H12 H -0.1648 0.5365 0.1907 0.078 Uiso 1 1 calc R . .
C13 C -0.1753(4) 0.50507(12) 0.2559(2) 0.0517(14) Uani 1 1 d . C .
C14 C -0.2064(4) 0.50298(13) 0.3119(3) 0.0541(14) Uani 1 1 d . C .
C15 C -0.1554(3) 0.40095(11) 0.3366(2) 0.0392(11) Uani 1 1 d . C .
C16 C -0.2160(5) 0.37157(13) 0.4123(3) 0.0603(16) Uani 1 1 d . . .
H16 H -0.2495 0.3597 0.4379 0.072 Uiso 1 1 calc R . .
C17 C -0.1273(4) 0.37950(13) 0.4239(2) 0.0534(14) Uani 1 1 d . . .
H17 H -0.0921 0.3738 0.4587 0.064 Uiso 1 1 calc R . .
C18 C -0.0601(4) 0.47486(11) 0.1498(2) 0.0441(12) Uani 1 1 d . . .
C19 C 0.0198(4) 0.50587(14) 0.0826(3) 0.0589(15) Uani 1 1 d . . .
H19 H 0.0500 0.5210 0.0610 0.071 Uiso 1 1 calc R C .
C20 C 0.0055(4) 0.47545(13) 0.0671(3) 0.0556(14) Uani 1 1 d . C .
H20 H 0.0252 0.4670 0.0323 0.067 Uiso 1 1 calc R . .
C21 C -0.2911(4) 0.48455(15) 0.4818(3) 0.0735(19) Uani 1 1 d D A .
C22 C -0.2864(8) 0.44968(18) 0.4993(5) 0.104(3) Uani 0.672(8) 1 d PDU A 1
H221 H -0.3397 0.4386 0.4813 0.157 Uiso 0.672(8) 1 calc PR A 1
H222 H -0.2848 0.4479 0.5417 0.157 Uiso 0.672(8) 1 calc PR A 1
H223 H -0.2317 0.4402 0.4861 0.157 Uiso 0.672(8) 1 calc PR A 1
C23 C -0.2269(7) 0.5033(3) 0.5250(5) 0.105(3) Uani 0.672(8) 1 d PDU A 1
H231 H -0.1646 0.5008 0.5149 0.158 Uiso 0.672(8) 1 calc PR A 1
H232 H -0.2318 0.4954 0.5644 0.158 Uiso 0.672(8) 1 calc PR A 1
H233 H -0.2435 0.5256 0.5231 0.158 Uiso 0.672(8) 1 calc PR A 1
C24 C -0.3879(5) 0.4966(3) 0.4851(5) 0.104(3) Uani 0.672(8) 1 d PDU A 1
H241 H -0.3886 0.5196 0.4822 0.157 Uiso 0.672(8) 1 calc PR A 1
H242 H -0.4094 0.4902 0.5222 0.157 Uiso 0.672(8) 1 calc PR A 1
H243 H -0.4274 0.4876 0.4530 0.157 Uiso 0.672(8) 1 calc PR A 1
C26 C -0.1165(7) 0.6035(2) 0.2250(6) 0.135(6) Uani 0.890(18) 1 d PDU B 1
H261 H -0.0943 0.6121 0.2630 0.203 Uiso 0.890(18) 1 calc PR B 1
H262 H -0.1134 0.6197 0.1952 0.203 Uiso 0.890(18) 1 calc PR B 1
H263 H -0.0790 0.5854 0.2159 0.203 Uiso 0.890(18) 1 calc PR B 1
C27 C -0.2583(11) 0.5886(2) 0.1645(4) 0.231(12) Uani 0.890(18) 1 d PDU B 1
H271 H -0.3241 0.5872 0.1649 0.347 Uiso 0.890(18) 1 calc PR B 1
H272 H -0.2354 0.5693 0.1478 0.347 Uiso 0.890(18) 1 calc PR B 1
H273 H -0.2432 0.6068 0.1410 0.347 Uiso 0.890(18) 1 calc PR B 1
C28 C -0.2668(9) 0.6178(2) 0.2579(5) 0.156(7) Uani 0.890(18) 1 d PDU B 1
H281 H -0.3300 0.6113 0.2584 0.234 Uiso 0.890(18) 1 calc PR B 1
H282 H -0.2641 0.6379 0.2373 0.234 Uiso 0.890(18) 1 calc PR B 1
H283 H -0.2395 0.6202 0.2978 0.234 Uiso 0.890(18) 1 calc PR B 1
C22A C -0.3696(10) 0.4609(4) 0.4742(10) 0.105(3) Uani 0.328(8) 1 d PDU A 2
H224 H -0.4272 0.4722 0.4735 0.157 Uiso 0.328(8) 1 calc PR A 2
H225 H -0.3648 0.4460 0.5066 0.157 Uiso 0.328(8) 1 calc PR A 2
H226 H -0.3669 0.4495 0.4375 0.157 Uiso 0.328(8) 1 calc PR A 2
C23A C -0.2143(10) 0.4704(5) 0.5222(8) 0.104(3) Uani 0.328(8) 1 d PDU A 2
H234 H -0.1859 0.4532 0.5021 0.156 Uiso 0.328(8) 1 calc PR A 2
H235 H -0.2386 0.4621 0.5572 0.156 Uiso 0.328(8) 1 calc PR A 2
H236 H -0.1692 0.4866 0.5331 0.156 Uiso 0.328(8) 1 calc PR A 2
C24A C -0.3247(14) 0.5148(3) 0.5093(9) 0.106(3) Uani 0.328(8) 1 d PDU A 2
H244 H -0.2743 0.5296 0.5164 0.159 Uiso 0.328(8) 1 calc PR A 2
H245 H -0.3490 0.5097 0.5462 0.159 Uiso 0.328(8) 1 calc PR A 2
H246 H -0.3723 0.5244 0.4829 0.159 Uiso 0.328(8) 1 calc PR A 2
C26A C -0.142(4) 0.6154(13) 0.253(3) 0.135(6) Uani 0.110(18) 1 d PDU B 2
H264 H -0.1678 0.6298 0.2798 0.202 Uiso 0.110(18) 1 calc PR B 2
H265 H -0.1178 0.6275 0.2214 0.202 Uiso 0.110(18) 1 calc PR B 2
H266 H -0.0925 0.6033 0.2735 0.202 Uiso 0.110(18) 1 calc PR B 2
C27A C -0.201(6) 0.5871(19) 0.1625(10) 0.231(12) Uani 0.110(18) 1 d PDU B 2
H274 H -0.2604 0.5853 0.1401 0.347 Uiso 0.110(18) 1 calc PR B 2
H275 H -0.1671 0.5676 0.1586 0.347 Uiso 0.110(18) 1 calc PR B 2
H276 H -0.1680 0.6048 0.1477 0.347 Uiso 0.110(18) 1 calc PR B 2
C28A C -0.308(2) 0.6076(16) 0.231(4) 0.156(8) Uani 0.110(18) 1 d PDU B 2
H284 H -0.3553 0.5929 0.2162 0.235 Uiso 0.110(18) 1 calc PR B 2
H285 H -0.3128 0.6271 0.2081 0.235 Uiso 0.110(18) 1 calc PR B 2
H286 H -0.3155 0.6126 0.2718 0.235 Uiso 0.110(18) 1 calc PR B 2
C25 C -0.2149(6) 0.59268(14) 0.2267(3) 0.113(4) Uani 1 1 d D B .
S3 S -0.2465(2) 0.33787(7) 0.06638(15) 0.0688(8) Uani 0.582(2) 1 d PDU C 1
S4 S 0.2761(2) 0.29276(7) 0.18047(15) 0.0645(7) Uani 0.582(2) 1 d PDU C 1
N5 N -0.0341(6) 0.3473(2) 0.1698(3) 0.0448(12) Uani 0.582(2) 1 d PDU C 1
N6 N 0.0476(5) 0.3385(2) 0.1929(3) 0.0425(12) Uani 0.582(2) 1 d PDU . 1
N7 N -0.1400(5) 0.38347(16) 0.0869(5) 0.0497(14) Uani 0.582(2) 1 d PDU C 1
N8 N 0.2051(5) 0.3303(2) 0.2498(4) 0.0491(14) Uani 0.582(2) 1 d PDU . 1
C29 C -0.0684(7) 0.33638(18) 0.1166(3) 0.0461(12) Uani 0.582(2) 1 d PDU C 1
C30 C -0.1444(6) 0.3547(2) 0.0915(4) 0.0498(14) Uani 0.582(2) 1 d PDU C 1
C31 C -0.2853(7) 0.3748(3) 0.0508(5) 0.0640(15) Uani 0.582(2) 1 d PDU C 1
H31 H -0.3444 0.3795 0.0337 0.077 Uiso 0.582(2) 1 calc PR C 1
C32 C -0.2219(6) 0.3963(3) 0.0655(5) 0.0591(17) Uani 0.582(2) 1 d PDU C 1
H32 H -0.2320 0.4183 0.0617 0.071 Uiso 0.582(2) 1 calc PR C 1
C33 C 0.0940(7) 0.31423(18) 0.1717(4) 0.0443(12) Uani 0.582(2) 1 d PDU C 1
C34 C 0.1841(6) 0.3128(2) 0.2029(5) 0.0468(14) Uani 0.582(2) 1 d PDU C 1
C35 C 0.3407(7) 0.3075(3) 0.2361(6) 0.0616(15) Uani 0.582(2) 1 d PDU C 1
H35 H 0.4030 0.3027 0.2441 0.074 Uiso 0.582(2) 1 calc PR C 1
C36 C 0.2943(6) 0.3276(2) 0.2695(5) 0.0555(14) Uani 0.582(2) 1 d PDU C 1
H36 H 0.3214 0.3385 0.3026 0.067 Uiso 0.582(2) 1 calc PR C 1
C37 C -0.0222(8) 0.31093(18) 0.0929(3) 0.0505(12) Uani 0.582(2) 1 d PDU C 1
C38 C 0.0577(8) 0.29798(17) 0.1233(4) 0.0483(13) Uani 0.582(2) 1 d PDU C 1
C39 C 0.0795(8) 0.26830(18) 0.0937(4) 0.0571(12) Uani 0.582(2) 1 d PDU C 1
C40 C 0.1398(9) 0.24362(19) 0.1045(4) 0.0651(15) Uani 0.582(2) 1 d PDU C 1
H40 H 0.1832 0.2441 0.1374 0.078 Uiso 0.582(2) 1 calc PR C 1
C41 C 0.1361(8) 0.2176(2) 0.0658(5) 0.0761(15) Uani 0.582(2) 1 d PDU C 1
C42 C 0.0736(9) 0.2174(2) 0.0184(4) 0.0734(17) Uani 0.582(2) 1 d PDU C 1
H42 H 0.0723 0.1996 -0.0065 0.088 Uiso 0.582(2) 1 calc PR C 1
C43 C 0.0115(9) 0.2417(2) 0.0040(4) 0.0725(15) Uani 0.582(2) 1 d PDU C 1
C44 C -0.0539(9) 0.2450(2) -0.0430(5) 0.0780(17) Uani 0.582(2) 1 d PDU C 1
H44 H -0.0571 0.2291 -0.0719 0.094 Uiso 0.582(2) 1 calc PR C 1
C45 C -0.1138(9) 0.2695(2) -0.0507(5) 0.0803(17) Uani 0.582(2) 1 d PDU C 1
C46 C -0.1072(9) 0.2946(2) -0.0087(4) 0.0671(17) Uani 0.582(2) 1 d PDU C 1
H46 H -0.1453 0.3126 -0.0137 0.081 Uiso 0.582(2) 1 calc PR C 1
C47 C -0.0435(9) 0.29204(19) 0.0398(4) 0.0601(14) Uani 0.582(2) 1 d PDU C 1
C48 C 0.0183(8) 0.26699(19) 0.0453(4) 0.0615(14) Uani 0.582(2) 1 d PDU C 1
C49 C 0.1946(6) 0.18848(18) 0.0815(3) 0.0944(19) Uani 0.582(2) 1 d PDU C 1
C50 C 0.2616(8) 0.1924(3) 0.1355(4) 0.095(2) Uani 0.582(2) 1 d PDU C 1
H501 H 0.2619 0.2144 0.1482 0.143 Uiso 0.582(2) 1 calc PR C 1
H502 H 0.3223 0.1865 0.1260 0.143 Uiso 0.582(2) 1 calc PR C 1
H503 H 0.2434 0.1789 0.1667 0.143 Uiso 0.582(2) 1 calc PR C 1
C51 C 0.1311(8) 0.1607(2) 0.0915(5) 0.105(3) Uani 0.582(2) 1 d PDU C 1
H511 H 0.0820 0.1601 0.0602 0.158 Uiso 0.582(2) 1 calc PR C 1
H512 H 0.1057 0.1634 0.1289 0.158 Uiso 0.582(2) 1 calc PR C 1
H513 H 0.1653 0.1410 0.0918 0.158 Uiso 0.582(2) 1 calc PR C 1
C52 C 0.2474(9) 0.1807(3) 0.0291(4) 0.104(2) Uani 0.582(2) 1 d PDU C 1
H521 H 0.2050 0.1744 -0.0038 0.155 Uiso 0.582(2) 1 calc PR C 1
H522 H 0.2896 0.1634 0.0393 0.155 Uiso 0.582(2) 1 calc PR C 1
H523 H 0.2812 0.1993 0.0185 0.155 Uiso 0.582(2) 1 calc PR C 1
C53 C -0.1818(6) 0.27320(17) -0.1023(3) 0.0900(18) Uani 0.582(2) 1 d PDU C 1
C54 C -0.1699(9) 0.30512(19) -0.1317(5) 0.092(2) Uani 0.582(2) 1 d PDU C 1
H541 H -0.1589 0.3215 -0.1019 0.138 Uiso 0.582(2) 1 calc PR C 1
H542 H -0.2248 0.3102 -0.1567 0.138 Uiso 0.582(2) 1 calc PR C 1
H543 H -0.1183 0.3041 -0.1552 0.138 Uiso 0.582(2) 1 calc PR C 1
C55 C -0.1730(9) 0.2469(2) -0.1469(4) 0.093(2) Uani 0.582(2) 1 d PDU C 1
H551 H -0.1100 0.2454 -0.1560 0.139 Uiso 0.582(2) 1 calc PR C 1
H552 H -0.2119 0.2516 -0.1824 0.139 Uiso 0.582(2) 1 calc PR C 1
H553 H -0.1916 0.2268 -0.1307 0.139 Uiso 0.582(2) 1 calc PR C 1
C56 C -0.2763(7) 0.2717(3) -0.0806(5) 0.101(3) Uani 0.582(2) 1 d PDU C 1
H561 H -0.2831 0.2519 -0.0598 0.151 Uiso 0.582(2) 1 calc PR C 1
H562 H -0.3221 0.2729 -0.1138 0.151 Uiso 0.582(2) 1 calc PR C 1
H563 H -0.2841 0.2894 -0.0544 0.151 Uiso 0.582(2) 1 calc PR C 1
S3A S -0.1964(3) 0.32437(11) 0.0536(2) 0.0738(11) Uani 0.418(2) 1 d PDU C 2
S4A S 0.3094(3) 0.29979(11) 0.2174(2) 0.0683(11) Uani 0.418(2) 1 d PDU C 2
N5A N -0.0134(7) 0.3434(3) 0.1721(4) 0.0450(13) Uani 0.418(2) 1 d PDU C 2
N6A N 0.0641(7) 0.3372(3) 0.2040(5) 0.0448(13) Uani 0.418(2) 1 d PDU . 2
N7A N -0.1207(7) 0.37557(17) 0.0834(7) 0.0507(17) Uani 0.418(2) 1 d PDU C 2
N8A N 0.2111(5) 0.3356(3) 0.2745(5) 0.0522(16) Uani 0.418(2) 1 d PDU . 2
C29A C -0.0286(8) 0.3332(2) 0.1159(4) 0.0471(13) Uani 0.418(2) 1 d PDU C 2
C30A C -0.1092(8) 0.3470(2) 0.0859(4) 0.0478(15) Uani 0.418(2) 1 d PDU C 2
C31A C -0.2521(8) 0.3584(3) 0.0357(7) 0.0667(16) Uani 0.418(2) 1 d PDU C 2
H31A H -0.3104 0.3595 0.0151 0.080 Uiso 0.418(2) 1 calc PR C 2
C32A C -0.2033(8) 0.3833(3) 0.0544(6) 0.0574(15) Uani 0.418(2) 1 d PDU C 2
H32A H -0.2233 0.4044 0.0484 0.069 Uiso 0.418(2) 1 calc PR C 2
C33A C 0.1261(7) 0.3168(3) 0.1864(5) 0.0466(13) Uani 0.418(2) 1 d PDU C 2
C34A C 0.2069(7) 0.3174(3) 0.2278(6) 0.0494(15) Uani 0.418(2) 1 d PDU C 2
C35A C 0.3563(7) 0.3179(3) 0.2760(7) 0.0613(16) Uani 0.418(2) 1 d PDU C 2
H35A H 0.4184 0.3159 0.2895 0.074 Uiso 0.418(2) 1 calc PR C 2
C36A C 0.2958(7) 0.3360(3) 0.3032(6) 0.0556(18) Uani 0.418(2) 1 d PDU C 2
H36A H 0.3112 0.3475 0.3379 0.067 Uiso 0.418(2) 1 calc PR C 2
C37A C 0.0321(9) 0.3104(3) 0.0970(4) 0.0507(14) Uani 0.418(2) 1 d PDU C 2
C38A C 0.1073(9) 0.3000(2) 0.1356(4) 0.0513(13) Uani 0.418(2) 1 d PDU C 2
C39A C 0.1525(10) 0.2739(3) 0.1067(4) 0.0601(15) Uani 0.418(2) 1 d PDU C 2
C40A C 0.2172(10) 0.2515(3) 0.1237(5) 0.0666(18) Uani 0.418(2) 1 d PDU C 2
H40A H 0.2460 0.2515 0.1621 0.080 Uiso 0.418(2) 1 calc PR C 2
C41A C 0.2399(9) 0.2284(3) 0.0829(5) 0.0793(18) Uani 0.418(2) 1 d PDU C 2
C42A C 0.1912(11) 0.2268(3) 0.0299(5) 0.0780(19) Uani 0.418(2) 1 d PDU C 2
H42A H 0.2037 0.2099 0.0049 0.094 Uiso 0.418(2) 1 calc PR C 2
C43A C 0.1240(11) 0.2484(3) 0.0097(5) 0.0735(16) Uani 0.418(2) 1 d PDU C 2
C44A C 0.0696(11) 0.2498(3) -0.0427(5) 0.0773(19) Uani 0.418(2) 1 d PDU C 2
H44A H 0.0777 0.2339 -0.0707 0.093 Uiso 0.418(2) 1 calc PR C 2
C45A C 0.0055(11) 0.2724(3) -0.0569(5) 0.0795(17) Uani 0.418(2) 1 d PDU C 2
C46A C -0.0167(10) 0.2939(3) -0.0124(4) 0.0659(16) Uani 0.418(2) 1 d PDU C 2
H46A H -0.0639 0.3088 -0.0198 0.079 Uiso 0.418(2) 1 calc PR C 2
C47A C 0.0330(10) 0.2924(3) 0.0424(4) 0.0581(13) Uani 0.418(2) 1 d PDU C 2
C48A C 0.1054(10) 0.2713(3) 0.0528(4) 0.0623(15) Uani 0.418(2) 1 d PDU C 2
C49A C 0.3129(7) 0.2040(2) 0.1021(4) 0.094(2) Uani 0.418(2) 1 d PDU C 2
C50A C 0.2840(12) 0.1798(3) 0.1461(6) 0.099(3) Uani 0.418(2) 1 d PDU C 2
H504 H 0.2191 0.1819 0.1500 0.148 Uiso 0.418(2) 1 calc PR C 2
H505 H 0.3179 0.1834 0.1840 0.148 Uiso 0.418(2) 1 calc PR C 2
H506 H 0.2966 0.1585 0.1326 0.148 Uiso 0.418(2) 1 calc PR C 2
C51A C 0.3964(9) 0.2218(3) 0.1297(7) 0.101(3) Uani 0.418(2) 1 d PDU C 2
H514 H 0.3769 0.2405 0.1501 0.151 Uiso 0.418(2) 1 calc PR C 2
H515 H 0.4343 0.2283 0.0992 0.151 Uiso 0.418(2) 1 calc PR C 2
H516 H 0.4312 0.2080 0.1573 0.151 Uiso 0.418(2) 1 calc PR C 2
C52A C 0.3390(12) 0.1867(3) 0.0479(5) 0.101(3) Uani 0.418(2) 1 d PDU C 2
H524 H 0.3265 0.1641 0.0517 0.151 Uiso 0.418(2) 1 calc PR C 2
H525 H 0.4036 0.1897 0.0440 0.151 Uiso 0.418(2) 1 calc PR C 2
H526 H 0.3037 0.1950 0.0135 0.151 Uiso 0.418(2) 1 calc PR C 2
C53A C -0.0506(7) 0.2735(2) -0.1143(4) 0.092(2) Uani 0.418(2) 1 d PDU C 2
C54A C -0.0640(12) 0.3076(2) -0.1349(6) 0.097(3) Uani 0.418(2) 1 d PDU C 2
H544 H -0.0171 0.3131 -0.1604 0.145 Uiso 0.418(2) 1 calc PR C 2
H545 H -0.0596 0.3218 -0.1013 0.145 Uiso 0.418(2) 1 calc PR C 2
H546 H -0.1237 0.3098 -0.1563 0.145 Uiso 0.418(2) 1 calc PR C 2
C55A C -0.0063(10) 0.2547(3) -0.1608(5) 0.095(3) Uani 0.418(2) 1 d PDU C 2
H554 H 0.0588 0.2590 -0.1577 0.143 Uiso 0.418(2) 1 calc PR C 2
H555 H -0.0331 0.2609 -0.1994 0.143 Uiso 0.418(2) 1 calc PR C 2
H556 H -0.0162 0.2321 -0.1550 0.143 Uiso 0.418(2) 1 calc PR C 2
C56A C -0.1429(9) 0.2590(3) -0.1056(7) 0.0922(19) Uani 0.418(2) 1 d PDU C 2
H564 H -0.1401 0.2361 -0.1112 0.138 Uiso 0.418(2) 1 calc PR C 2
H565 H -0.1889 0.2680 -0.1339 0.138 Uiso 0.418(2) 1 calc PR C 2
H566 H -0.1586 0.2635 -0.0662 0.138 Uiso 0.418(2) 1 calc PR C 2
P1 P 0.5107(2) 0.34749(9) 0.38057(19) 0.1344(12) Uani 1 1 d . . .
F1 F 0.4228(4) 0.36696(17) 0.3651(5) 0.177(3) Uani 1 1 d . . .
F2 F 0.5471(7) 0.3550(3) 0.3244(5) 0.235(5) Uani 1 1 d . . .
F3 F 0.5968(4) 0.32951(14) 0.4033(3) 0.1228(19) Uani 1 1 d . . .
F4 F 0.5186(5) 0.34822(15) 0.4371(3) 0.130(2) Uani 1 1 d . . .
F5 F 0.5668(5) 0.37850(15) 0.4103(5) 0.177(3) Uani 1 1 d . . .
F6 F 0.4625(5) 0.3208(2) 0.3767(10) 0.471(17) Uani 1 1 d . . .
P2 P -0.0481(2) 0.60150(5) 0.42778(8) 0.0922(8) Uani 1 1 d . . .
F7 F -0.0879(6) 0.57701(11) 0.4692(3) 0.154(3) Uani 1 1 d . . .
F8 F 0.0475(6) 0.5890(2) 0.4515(4) 0.214(5) Uani 1 1 d . . .
F9 F -0.0039(9) 0.62412(17) 0.3874(3) 0.223(5) Uani 1 1 d . . .
F10 F -0.1404(7) 0.61339(17) 0.4058(4) 0.203(5) Uani 1 1 d . . .
F11 F -0.0486(4) 0.57521(10) 0.37892(19) 0.1101(18) Uani 1 1 d . . .
F12 F -0.0440(5) 0.62800(11) 0.47691(19) 0.121(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N7 2.008(6) . ?
Cu1 N3 2.014(4) 2 ?
Cu1 N4 2.045(4) . ?
Cu1 N7A 2.062(7) . ?
Cu1 N1 2.124(4) . ?
Cu2 N5 1.921(7) . ?
Cu2 N2 1.951(4) . ?
Cu2 N8A 1.954(7) 2 ?
Cu2 N6A 1.956(7) 2 ?
Cu2 N8 2.126(7) 2 ?
Cu2 N5A 2.146(8) . ?
Cu2 N6 2.197(6) 2 ?
S1 C16 1.692(7) . ?
S1 C15 1.718(5) . ?
S2 C18 1.707(5) . ?
S2 C19 1.711(7) . ?
N1 N2 1.351(6) . ?
N1 C4 1.364(6) . ?
N2 C1 1.335(6) . ?
N3 C15 1.301(6) . ?
N3 C17 1.380(7) . ?
N4 C18 1.333(7) . ?
N4 C20 1.378(7) . ?
C1 C2 1.397(7) . ?
C1 C15 1.476(7) . ?
C2 C3 1.403(7) . ?
C2 C5 1.477(7) . ?
C3 C4 1.384(7) . ?
C3 C13 1.472(7) . ?
C4 C18 1.488(7) . ?
C5 C6 1.357(8) . ?
C5 C14 1.401(8) . ?
C6 C7 1.422(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(9) . ?
C7 C21 1.524(9) . ?
C8 C9 1.394(9) . ?
C8 H8 0.9500 . ?
C9 C14 1.385(8) . ?
C9 C10 1.434(10) . ?
C10 C11 1.407(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(8) . ?
C11 C25 1.527(9) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(8) . ?
C16 C17 1.362(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.353(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C23A 1.531(5) . ?
C21 C24 1.533(5) . ?
C21 C22 1.535(5) . ?
C21 C24A 1.536(5) . ?
C21 C22A 1.536(5) . ?
C21 C23 1.538(5) . ?
C22 H221 0.9800 . ?
C22 H222 0.9800 . ?
C22 H223 0.9800 . ?
C23 H231 0.9800 . ?
C23 H232 0.9800 . ?
C23 H233 0.9800 . ?
C24 H241 0.9800 . ?
C24 H242 0.9800 . ?
C24 H243 0.9800 . ?
C26 C25 1.534(5) . ?
C26 H261 0.9800 . ?
C26 H262 0.9800 . ?
C26 H263 0.9800 . ?
C27 C25 1.531(5) . ?
C27 H271 0.9800 . ?
C27 H272 0.9800 . ?
C27 H273 0.9800 . ?
C28 C25 1.534(5) . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C22A H224 0.9800 . ?
C22A H225 0.9800 . ?
C22A H226 0.9800 . ?
C23A H234 0.9800 . ?
C23A H235 0.9800 . ?
C23A H236 0.9800 . ?
C24A H244 0.9800 . ?
C24A H245 0.9800 . ?
C24A H246 0.9800 . ?
C26A C25 1.534(5) . ?
C26A H264 0.9800 . ?
C26A H265 0.9800 . ?
C26A H266 0.9800 . ?
C27A C25 1.534(5) . ?
C27A H274 0.9800 . ?
C27A H275 0.9800 . ?
C27A H276 0.9800 . ?
C28A C25 1.535(5) . ?
C28A H284 0.9800 . ?
C28A H285 0.9800 . ?
C28A H286 0.9800 . ?
S3 C31 1.698(11) . ?
S3 C30 1.729(8) . ?
S4 C35 1.657(12) . ?
S4 C34 1.729(8) . ?
N5 N6 1.335(8) . ?
N5 C29 1.367(8) . ?
N6 C33 1.355(8) . ?
N7 C30 1.227(10) . ?
N7 C32 1.382(10) . ?
N8 C34 1.326(12) . ?
N8 C36 1.367(10) . ?
C29 C37 1.418(12) . ?
C29 C30 1.450(12) . ?
C31 C32 1.334(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.381(11) . ?
C33 C34 1.464(13) . ?
C35 C36 1.376(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.433(14) . ?
C37 C47 1.476(10) . ?
C38 C39 1.483(10) . ?
C39 C48 1.378(14) . ?
C39 C40 1.387(13) . ?
C40 C41 1.420(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(14) . ?
C41 C49 1.535(12) . ?
C42 C43 1.401(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(14) . ?
C43 C48 1.436(11) . ?
C44 C45 1.369(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.438(12) . ?
C45 C53 1.500(13) . ?
C46 C47 1.405(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(13) . ?
C49 C50 1.533(5) . ?
C49 C52 1.537(5) . ?
C49 C51 1.540(5) . ?
C50 H501 0.9800 . ?
C50 H502 0.9800 . ?
C50 H503 0.9800 . ?
C51 H511 0.9800 . ?
C51 H512 0.9800 . ?
C51 H513 0.9800 . ?
C52 H521 0.9800 . ?
C52 H522 0.9800 . ?
C52 H523 0.9800 . ?
C53 C54 1.534(5) . ?
C53 C55 1.534(5) . ?
C53 C56 1.534(5) . ?
C54 H541 0.9800 . ?
C54 H542 0.9800 . ?
C54 H543 0.9800 . ?
C55 H551 0.9800 . ?
C55 H552 0.9800 . ?
C55 H553 0.9800 . ?
C56 H561 0.9800 . ?
C56 H562 0.9800 . ?
C56 H563 0.9800 . ?
S3A C31A 1.696(12) . ?
S3A C30A 1.726(8) . ?
S4A C35A 1.655(12) . ?
S4A C34A 1.732(8) . ?
N5A N6A 1.337(8) . ?
N5A C29A 1.367(8) . ?
N6A C33A 1.354(8) . ?
N7A C30A 1.227(10) . ?
N7A C32A 1.382(10) . ?
N8A C34A 1.325(12) . ?
N8A C36A 1.368(10) . ?
C29A C37A 1.420(12) . ?
C29A C30A 1.452(12) . ?
C31A C32A 1.335(12) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C38A 1.381(12) . ?
C33A C34A 1.465(13) . ?
C35A C36A 1.377(14) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.434(14) . ?
C37A C47A 1.475(10) . ?
C38A C39A 1.485(10) . ?
C39A C48A 1.376(14) . ?
C39A C40A 1.386(13) . ?
C40A C41A 1.421(12) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.368(14) . ?
C41A C49A 1.533(12) . ?
C42A C43A 1.404(13) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.395(14) . ?
C43A C48A 1.436(11) . ?
C44A C45A 1.371(14) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.436(12) . ?
C45A C53A 1.501(13) . ?
C46A C47A 1.408(13) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.404(14) . ?
C49A C52A 1.533(5) . ?
C49A C50A 1.537(5) . ?
C49A C51A 1.539(5) . ?
C50A H504 0.9800 . ?
C50A H505 0.9800 . ?
C50A H506 0.9800 . ?
C51A H514 0.9800 . ?
C51A H515 0.9800 . ?
C51A H516 0.9800 . ?
C52A H524 0.9800 . ?
C52A H525 0.9800 . ?
C52A H526 0.9800 . ?
C53A C56A 1.533(5) . ?
C53A C54A 1.533(5) . ?
C53A C55A 1.535(5) . ?
C54A H544 0.9800 . ?
C54A H545 0.9800 . ?
C54A H546 0.9800 . ?
C55A H554 0.9800 . ?
C55A H555 0.9800 . ?
C55A H556 0.9800 . ?
C56A H564 0.9800 . ?
C56A H565 0.9800 . ?
C56A H566 0.9800 . ?
P1 F4 1.302(6) . ?
P1 F6 1.341(9) . ?
P1 F2 1.486(10) . ?
P1 F3 1.540(6) . ?
P1 F1 1.560(8) . ?
P1 F5 1.672(9) . ?
P2 F10 1.505(8) . ?
P2 F9 1.529(7) . ?
P2 F7 1.566(6) . ?
P2 F8 1.567(8) . ?
P2 F11 1.587(4) . ?
P2 F12 1.596(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cu1 N3 123.2(3) . 2 ?
N7 Cu1 N4 118.8(3) . . ?
N3 Cu1 N4 106.75(18) 2 . ?
N3 Cu1 N7A 110.6(3) 2 . ?
N4 Cu1 N7A 128.6(3) . . ?
N7 Cu1 N1 101.6(3) . . ?
N3 Cu1 N1 120.31(16) 2 . ?
N4 Cu1 N1 78.06(16) . . ?
N7A Cu1 N1 110.2(5) . . ?
N5 Cu2 N2 118.3(4) . . ?
N2 Cu2 N8A 123.2(4) . 2 ?
N2 Cu2 N6A 118.1(5) . 2 ?
N8A Cu2 N6A 83.5(3) 2 2 ?
N5 Cu2 N8 112.1(4) . 2 ?
N2 Cu2 N8 125.2(3) . 2 ?
N2 Cu2 N5A 120.4(5) . . ?
N8A Cu2 N5A 107.3(6) 2 . ?
N6A Cu2 N5A 95.4(7) 2 . ?
N5 Cu2 N6 102.7(4) . 2 ?
N2 Cu2 N6 112.8(3) . 2 ?
N8 Cu2 N6 73.9(3) 2 2 ?
C16 S1 C15 89.0(3) . . ?
C18 S2 C19 90.5(3) . . ?
N2 N1 C4 120.4(4) . . ?
N2 N1 Cu1 123.1(3) . . ?
C4 N1 Cu1 116.2(3) . . ?
C1 N2 N1 119.1(4) . . ?
C1 N2 Cu2 122.6(3) . . ?
N1 N2 Cu2 118.3(3) . . ?
C15 N3 C17 111.7(5) . . ?
C15 N3 Cu1 124.5(3) . 2 ?
C17 N3 Cu1 123.6(4) . 2 ?
C18 N4 C20 110.2(5) . . ?
C18 N4 Cu1 114.7(3) . . ?
C20 N4 Cu1 130.4(4) . . ?
N2 C1 C2 121.9(4) . . ?
N2 C1 C15 118.2(4) . . ?
C2 C1 C15 120.0(4) . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 C5 130.9(5) . . ?
C3 C2 C5 109.8(4) . . ?
C4 C3 C2 116.1(4) . . ?
C4 C3 C13 136.3(5) . . ?
C2 C3 C13 107.5(5) . . ?
N1 C4 C3 122.3(5) . . ?
N1 C4 C18 109.9(4) . . ?
C3 C4 C18 127.7(4) . . ?
C6 C5 C14 120.2(5) . . ?
C6 C5 C2 135.5(5) . . ?
C14 C5 C2 104.2(5) . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 117.7(6) . . ?
C8 C7 C21 122.0(5) . . ?
C6 C7 C21 120.2(5) . . ?
C7 C8 C9 123.0(6) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C14 C9 C8 116.9(6) . . ?
C14 C9 C10 115.4(6) . . ?
C8 C9 C10 127.7(6) . . ?
C11 C10 C9 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 C25 119.7(7) . . ?
C10 C11 C25 120.7(6) . . ?
C11 C12 C13 121.9(6) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 116.6(5) . . ?
C12 C13 C3 138.1(6) . . ?
C14 C13 C3 105.3(5) . . ?
C9 C14 C5 121.8(6) . . ?
C9 C14 C13 125.2(5) . . ?
C5 C14 C13 112.9(5) . . ?
N3 C15 C1 122.7(4) . . ?
N3 C15 S1 114.5(4) . . ?
C1 C15 S1 122.1(4) . . ?
C17 C16 S1 112.0(4) . . ?
C17 C16 H16 124.0 . . ?
S1 C16 H16 124.0 . . ?
C16 C17 N3 112.9(5) . . ?
C16 C17 H17 123.6 . . ?
N3 C17 H17 123.6 . . ?
N4 C18 C4 119.0(4) . . ?
N4 C18 S2 113.8(4) . . ?
C4 C18 S2 126.7(4) . . ?
C20 C19 S2 109.7(5) . . ?
C20 C19 H19 125.2 . . ?
S2 C19 H19 125.2 . . ?
C19 C20 N4 115.8(6) . . ?
C19 C20 H20 122.1 . . ?
N4 C20 H20 122.1 . . ?
C7 C21 C23A 112.6(9) . . ?
C7 C21 C24 108.5(6) . . ?
C7 C21 C22 114.1(6) . . ?
C24 C21 C22 109.2(4) . . ?
C7 C21 C24A 110.8(10) . . ?
C23A C21 C24A 109.2(4) . . ?
C7 C21 C22A 106.1(9) . . ?
C23A C21 C22A 109.2(4) . . ?
C24A C21 C22A 108.8(4) . . ?
C7 C21 C23 107.5(6) . . ?
C24 C21 C23 108.9(4) . . ?
C22 C21 C23 108.5(4) . . ?
C21 C22 H221 109.5 . . ?
C21 C22 H222 109.5 . . ?
H221 C22 H222 109.5 . . ?
C21 C22 H223 109.5 . . ?
H221 C22 H223 109.5 . . ?
H222 C22 H223 109.5 . . ?
C21 C23 H231 109.5 . . ?
C21 C23 H232 109.5 . . ?
H231 C23 H232 109.5 . . ?
C21 C23 H233 109.5 . . ?
H231 C23 H233 109.5 . . ?
H232 C23 H233 109.5 . . ?
C21 C24 H241 109.5 . . ?
C21 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C21 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C25 C26 H261 109.5 . . ?
C25 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C25 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
C25 C27 H271 109.5 . . ?
C25 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C25 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C25 C28 H281 109.5 . . ?
C25 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C25 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C21 C22A H224 109.5 . . ?
C21 C22A H225 109.5 . . ?
H224 C22A H225 109.5 . . ?
C21 C22A H226 109.5 . . ?
H224 C22A H226 109.5 . . ?
H225 C22A H226 109.5 . . ?
C21 C23A H234 109.5 . . ?
C21 C23A H235 109.5 . . ?
H234 C23A H235 109.5 . . ?
C21 C23A H236 109.5 . . ?
H234 C23A H236 109.5 . . ?
H235 C23A H236 109.5 . . ?
C21 C24A H244 109.5 . . ?
C21 C24A H245 109.5 . . ?
H244 C24A H245 109.5 . . ?
C21 C24A H246 109.5 . . ?
H244 C24A H246 109.5 . . ?
H245 C24A H246 109.5 . . ?
C25 C26A H264 109.5 . . ?
C25 C26A H265 109.5 . . ?
H264 C26A H265 109.5 . . ?
C25 C26A H266 109.5 . . ?
H264 C26A H266 109.5 . . ?
H265 C26A H266 109.5 . . ?
C25 C27A H274 109.5 . . ?
C25 C27A H275 109.5 . . ?
H274 C27A H275 109.5 . . ?
C25 C27A H276 109.5 . . ?
H274 C27A H276 109.5 . . ?
H275 C27A H276 109.5 . . ?
C25 C28A H284 109.5 . . ?
C25 C28A H285 109.5 . . ?
H284 C28A H285 109.5 . . ?
C25 C28A H286 109.5 . . ?
H284 C28A H286 109.5 . . ?
H285 C28A H286 109.5 . . ?
C11 C25 C27 107.7(6) . . ?
C11 C25 C28 112.8(6) . . ?
C27 C25 C28 109.4(3) . . ?
C11 C25 C26A 114(3) . . ?
C11 C25 C26 108.5(6) . . ?
C27 C25 C26 109.3(4) . . ?
C28 C25 C26 109.0(3) . . ?
C11 C25 C27A 108(3) . . ?
C26A C25 C27A 109.0(4) . . ?
C11 C25 C28A 108(3) . . ?
C26A C25 C28A 109.0(4) . . ?
C27A C25 C28A 109.0(4) . . ?
C31 S3 C30 87.6(4) . . ?
C35 S4 C34 89.9(6) . . ?
N6 N5 C29 121.1(6) . . ?
N6 N5 Cu2 110.7(4) . . ?
C29 N5 Cu2 124.9(7) . . ?
N5 N6 C33 122.8(6) . . ?
N5 N6 Cu2 118.0(4) . 2 ?
C33 N6 Cu2 119.2(6) . 2 ?
C30 N7 C32 111.8(7) . . ?
C30 N7 Cu1 124.8(6) . . ?
C32 N7 Cu1 122.5(6) . . ?
C34 N8 C36 112.0(8) . . ?
C34 N8 Cu2 116.1(6) . 2 ?
C36 N8 Cu2 130.7(7) . 2 ?
N5 C29 C37 116.9(8) . . ?
N5 C29 C30 113.0(7) . . ?
C37 C29 C30 129.9(7) . . ?
N7 C30 C29 121.6(7) . . ?
N7 C30 S3 115.8(7) . . ?
C29 C30 S3 122.6(6) . . ?
C32 C31 S3 111.1(8) . . ?
C32 C31 H31 124.4 . . ?
S3 C31 H31 124.4 . . ?
C31 C32 N7 113.5(9) . . ?
C31 C32 H32 123.2 . . ?
N7 C32 H32 123.2 . . ?
N6 C33 C38 119.9(9) . . ?
N6 C33 C34 108.9(7) . . ?
C38 C33 C34 130.7(8) . . ?
N8 C34 C33 121.1(7) . . ?
N8 C34 S4 112.8(8) . . ?
C33 C34 S4 125.7(8) . . ?
C36 C35 S4 112.7(8) . . ?
C36 C35 H35 123.6 . . ?
S4 C35 H35 123.6 . . ?
N8 C36 C35 112.6(10) . . ?
N8 C36 H36 123.7 . . ?
C35 C36 H36 123.7 . . ?
C29 C37 C38 120.7(7) . . ?
C29 C37 C47 131.4(9) . . ?
C38 C37 C47 107.8(8) . . ?
C33 C38 C37 116.8(7) . . ?
C33 C38 C39 135.4(10) . . ?
C37 C38 C39 107.8(8) . . ?
C48 C39 C40 118.9(8) . . ?
C48 C39 C38 104.6(8) . . ?
C40 C39 C38 136.4(9) . . ?
C39 C40 C41 119.2(10) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 119.5(9) . . ?
C42 C41 C49 120.9(7) . . ?
C40 C41 C49 119.3(8) . . ?
C41 C42 C43 124.8(8) . . ?
C41 C42 H42 117.6 . . ?
C43 C42 H42 117.6 . . ?
C44 C43 C42 131.0(8) . . ?
C44 C43 C48 116.2(8) . . ?
C42 C43 C48 112.7(9) . . ?
C45 C44 C43 125.1(8) . . ?
C45 C44 H44 117.4 . . ?
C43 C44 H44 117.4 . . ?
C44 C45 C46 118.2(9) . . ?
C44 C45 C53 124.3(8) . . ?
C46 C45 C53 117.3(9) . . ?
C47 C46 C45 118.7(9) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C48 C47 C46 121.3(7) . . ?
C48 C47 C37 104.3(8) . . ?
C46 C47 C37 134.4(9) . . ?
C39 C48 C47 114.9(7) . . ?
C39 C48 C43 124.9(8) . . ?
C47 C48 C43 120.1(9) . . ?
C50 C49 C41 114.6(7) . . ?
C50 C49 C52 108.9(4) . . ?
C41 C49 C52 107.8(7) . . ?
C50 C49 C51 108.8(4) . . ?
C41 C49 C51 108.1(6) . . ?
C52 C49 C51 108.4(4) . . ?
C49 C50 H501 109.5 . . ?
C49 C50 H502 109.5 . . ?
H501 C50 H502 109.5 . . ?
C49 C50 H503 109.5 . . ?
H501 C50 H503 109.5 . . ?
H502 C50 H503 109.5 . . ?
C49 C51 H511 109.5 . . ?
C49 C51 H512 109.5 . . ?
H511 C51 H512 109.5 . . ?
C49 C51 H513 109.5 . . ?
H511 C51 H513 109.5 . . ?
H512 C51 H513 109.5 . . ?
C49 C52 H521 109.5 . . ?
C49 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C49 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
C45 C53 C54 110.4(7) . . ?
C45 C53 C55 111.5(7) . . ?
C54 C53 C55 109.1(4) . . ?
C45 C53 C56 107.8(8) . . ?
C54 C53 C56 109.1(4) . . ?
C55 C53 C56 109.0(4) . . ?
C53 C54 H541 109.5 . . ?
C53 C54 H542 109.5 . . ?
H541 C54 H542 109.5 . . ?
C53 C54 H543 109.5 . . ?
H541 C54 H543 109.5 . . ?
H542 C54 H543 109.5 . . ?
C53 C55 H551 109.5 . . ?
C53 C55 H552 109.5 . . ?
H551 C55 H552 109.5 . . ?
C53 C55 H553 109.5 . . ?
H551 C55 H553 109.5 . . ?
H552 C55 H553 109.5 . . ?
C53 C56 H561 109.5 . . ?
C53 C56 H562 109.5 . . ?
H561 C56 H562 109.5 . . ?
C53 C56 H563 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
C31A S3A C30A 87.9(5) . . ?
C35A S4A C34A 89.8(6) . . ?
N6A N5A C29A 121.5(7) . . ?
N6A N5A Cu2 107.7(5) . . ?
C29A N5A Cu2 130.0(7) . . ?
N5A N6A C33A 122.3(7) . . ?
N5A N6A Cu2 121.4(5) . 2 ?
C33A N6A Cu2 115.3(6) . 2 ?
C30A N7A C32A 111.8(7) . . ?
C30A N7A Cu1 127.3(7) . . ?
C32A N7A Cu1 120.8(7) . . ?
C34A N8A C36A 112.1(8) . . ?
C34A N8A Cu2 109.8(6) . 2 ?
C36A N8A Cu2 135.4(8) . 2 ?
N5A C29A C37A 117.0(8) . . ?
N5A C29A C30A 112.6(7) . . ?
C37A C29A C30A 130.3(7) . . ?
N7A C30A C29A 121.8(7) . . ?
N7A C30A S3A 115.7(7) . . ?
C29A C30A S3A 122.5(6) . . ?
C32A C31A S3A 110.9(8) . . ?
C32A C31A H31A 124.5 . . ?
S3A C31A H31A 124.5 . . ?
C31A C32A N7A 113.6(10) . . ?
C31A C32A H32A 123.2 . . ?
N7A C32A H32A 123.2 . . ?
N6A C33A C38A 119.8(9) . . ?
N6A C33A C34A 109.3(7) . . ?
C38A C33A C34A 130.8(8) . . ?
N8A C34A C33A 121.2(7) . . ?
N8A C34A S4A 112.8(8) . . ?
C33A C34A S4A 125.5(8) . . ?
C36A C35A S4A 112.9(8) . . ?
C36A C35A H35A 123.6 . . ?
S4A C35A H35A 123.6 . . ?
N8A C36A C35A 112.4(10) . . ?
N8A C36A H36A 123.8 . . ?
C35A C36A H36A 123.8 . . ?
C29A C37A C38A 120.0(7) . . ?
C29A C37A C47A 132.1(9) . . ?
C38A C37A C47A 107.8(8) . . ?
C33A C38A C37A 117.1(7) . . ?
C33A C38A C39A 134.7(10) . . ?
C37A C38A C39A 107.9(8) . . ?
C48A C39A C40A 118.9(8) . . ?
C48A C39A C38A 104.7(8) . . ?
C40A C39A C38A 135.7(9) . . ?
C39A C40A C41A 119.2(10) . . ?
C39A C40A H40A 120.4 . . ?
C41A C40A H40A 120.4 . . ?
C42A C41A C40A 119.3(9) . . ?
C42A C41A C49A 122.0(8) . . ?
C40A C41A C49A 118.5(8) . . ?
C41A C42A C43A 124.7(9) . . ?
C41A C42A H42A 117.7 . . ?
C43A C42A H42A 117.7 . . ?
C44A C43A C42A 130.8(9) . . ?
C44A C43A C48A 116.2(9) . . ?
C42A C43A C48A 112.8(9) . . ?
C45A C44A C43A 124.9(9) . . ?
C45A C44A H44A 117.6 . . ?
C43A C44A H44A 117.6 . . ?
C44A C45A C46A 118.2(9) . . ?
C44A C45A C53A 123.4(8) . . ?
C46A C45A C53A 117.9(9) . . ?
C47A C46A C45A 118.8(9) . . ?
C47A C46A H46A 120.6 . . ?
C45A C46A H46A 120.6 . . ?
C48A C47A C46A 120.8(7) . . ?
C48A C47A C37A 104.5(8) . . ?
C46A C47A C37A 134.6(9) . . ?
C39A C48A C47A 114.9(7) . . ?
C39A C48A C43A 124.6(9) . . ?
C47A C48A C43A 120.5(9) . . ?
C41A C49A C52A 108.2(7) . . ?
C41A C49A C50A 114.2(8) . . ?
C52A C49A C50A 108.9(4) . . ?
C41A C49A C51A 108.2(7) . . ?
C52A C49A C51A 108.6(4) . . ?
C50A C49A C51A 108.5(4) . . ?
C49A C50A H504 109.5 . . ?
C49A C50A H505 109.5 . . ?
H504 C50A H505 109.5 . . ?
C49A C50A H506 109.5 . . ?
H504 C50A H506 109.5 . . ?
H505 C50A H506 109.5 . . ?
C49A C51A H514 109.5 . . ?
C49A C51A H515 109.5 . . ?
H514 C51A H515 109.5 . . ?
C49A C51A H516 109.5 . . ?
H514 C51A H516 109.5 . . ?
H515 C51A H516 109.5 . . ?
C49A C52A H524 109.5 . . ?
C49A C52A H525 109.5 . . ?
H524 C52A H525 109.5 . . ?
C49A C52A H526 109.5 . . ?
H524 C52A H526 109.5 . . ?
H525 C52A H526 109.5 . . ?
C45A C53A C56A 107.7(8) . . ?
C45A C53A C54A 110.5(7) . . ?
C56A C53A C54A 109.2(4) . . ?
C45A C53A C55A 111.3(7) . . ?
C56A C53A C55A 109.1(4) . . ?
C54A C53A C55A 109.0(4) . . ?
C53A C54A H544 109.5 . . ?
C53A C54A H545 109.5 . . ?
H544 C54A H545 109.5 . . ?
C53A C54A H546 109.5 . . ?
H544 C54A H546 109.5 . . ?
H545 C54A H546 109.5 . . ?
C53A C55A H554 109.5 . . ?
C53A C55A H555 109.5 . . ?
H554 C55A H555 109.5 . . ?
C53A C55A H556 109.5 . . ?
H554 C55A H556 109.5 . . ?
H555 C55A H556 109.5 . . ?
C53A C56A H564 109.5 . . ?
C53A C56A H565 109.5 . . ?
H564 C56A H565 109.5 . . ?
C53A C56A H566 109.5 . . ?
H564 C56A H566 109.5 . . ?
H565 C56A H566 109.5 . . ?
F4 P1 F6 94.9(11) . . ?
F4 P1 F2 150.0(7) . . ?
F6 P1 F2 110.9(13) . . ?
F4 P1 F3 70.9(4) . . ?
F6 P1 F3 91.4(5) . . ?
F2 P1 F3 92.8(5) . . ?
F4 P1 F1 102.4(6) . . ?
F6 P1 F1 90.1(5) . . ?
F2 P1 F1 92.8(5) . . ?
F3 P1 F1 173.2(6) . . ?
F4 P1 F5 64.7(5) . . ?
F6 P1 F5 159.6(11) . . ?
F2 P1 F5 89.1(6) . . ?
F3 P1 F5 83.3(4) . . ?
F1 P1 F5 93.0(5) . . ?
F10 P2 F9 90.7(6) . . ?
F10 P2 F7 92.6(6) . . ?
F9 P2 F7 176.4(6) . . ?
F10 P2 F8 179.1(7) . . ?
F9 P2 F8 90.1(7) . . ?
F7 P2 F8 86.6(6) . . ?
F10 P2 F11 92.9(3) . . ?
F9 P2 F11 89.0(3) . . ?
F7 P2 F11 89.5(3) . . ?
F8 P2 F11 87.6(3) . . ?
F10 P2 F12 88.8(3) . . ?
F9 P2 F12 90.1(3) . . ?
F7 P2 F12 91.4(3) . . ?
F8 P2 F12 90.8(4) . . ?
F11 P2 F12 178.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Cu1 N1 N2 58.7(4) . . . . ?
N3 Cu1 N1 N2 -81.4(4) 2 . . . ?
N4 Cu1 N1 N2 176.0(4) . . . . ?
N7A Cu1 N1 N2 49.1(5) . . . . ?
N7 Cu1 N1 C4 -114.5(4) . . . . ?
N3 Cu1 N1 C4 105.4(4) 2 . . . ?
N4 Cu1 N1 C4 2.8(4) . . . . ?
N7A Cu1 N1 C4 -124.2(4) . . . . ?
C4 N1 N2 C1 -8.1(7) . . . . ?
Cu1 N1 N2 C1 178.9(3) . . . . ?
C4 N1 N2 Cu2 171.7(3) . . . . ?
Cu1 N1 N2 Cu2 -1.3(5) . . . . ?
N5 Cu2 N2 C1 -164.1(4) . . . . ?
N8A Cu2 N2 C1 61.5(6) 2 . . . ?
N6A Cu2 N2 C1 -39.8(5) 2 . . . ?
N8 Cu2 N2 C1 41.5(5) 2 . . . ?
N5A Cu2 N2 C1 -155.8(4) . . . . ?
N6 Cu2 N2 C1 -44.4(5) 2 . . . ?
N5 Cu2 N2 N1 16.2(4) . . . . ?
N8A Cu2 N2 N1 -118.3(5) 2 . . . ?
N6A Cu2 N2 N1 140.4(5) 2 . . . ?
N8 Cu2 N2 N1 -138.2(4) 2 . . . ?
N5A Cu2 N2 N1 24.4(4) . . . . ?
N6 Cu2 N2 N1 135.9(4) 2 . . . ?
N7 Cu1 N4 C18 103.4(5) . . . . ?
N3 Cu1 N4 C18 -111.7(4) 2 . . . ?
N7A Cu1 N4 C18 113.1(7) . . . . ?
N1 Cu1 N4 C18 6.6(4) . . . . ?
N7 Cu1 N4 C20 -103.7(6) . . . . ?
N3 Cu1 N4 C20 41.2(5) 2 . . . ?
N7A Cu1 N4 C20 -94.0(8) . . . . ?
N1 Cu1 N4 C20 159.6(5) . . . . ?
N1 N2 C1 C2 10.7(7) . . . . ?
Cu2 N2 C1 C2 -169.1(4) . . . . ?
N1 N2 C1 C15 -170.5(4) . . . . ?
Cu2 N2 C1 C15 9.8(6) . . . . ?
N2 C1 C2 C3 -4.1(7) . . . . ?
C15 C1 C2 C3 177.1(5) . . . . ?
N2 C1 C2 C5 173.4(5) . . . . ?
C15 C1 C2 C5 -5.4(8) . . . . ?
C1 C2 C3 C4 -4.8(7) . . . . ?
C5 C2 C3 C4 177.1(5) . . . . ?
C1 C2 C3 C13 175.1(5) . . . . ?
C5 C2 C3 C13 -3.0(6) . . . . ?
N2 N1 C4 C3 -1.1(7) . . . . ?
Cu1 N1 C4 C3 172.3(4) . . . . ?
N2 N1 C4 C18 176.2(4) . . . . ?
Cu1 N1 C4 C18 -10.4(5) . . . . ?
C2 C3 C4 N1 7.4(7) . . . . ?
C13 C3 C4 N1 -172.4(6) . . . . ?
C2 C3 C4 C18 -169.4(5) . . . . ?
C13 C3 C4 C18 10.8(10) . . . . ?
C1 C2 C5 C6 5.6(11) . . . . ?
C3 C2 C5 C6 -176.7(6) . . . . ?
C1 C2 C5 C14 -176.7(5) . . . . ?
C3 C2 C5 C14 1.0(6) . . . . ?
C14 C5 C6 C7 1.8(9) . . . . ?
C2 C5 C6 C7 179.2(6) . . . . ?
C5 C6 C7 C8 -1.1(9) . . . . ?
C5 C6 C7 C21 -178.5(6) . . . . ?
C6 C7 C8 C9 1.5(11) . . . . ?
C21 C7 C8 C9 178.9(7) . . . . ?
C7 C8 C9 C14 -2.6(11) . . . . ?
C7 C8 C9 C10 -179.4(8) . . . . ?
C14 C9 C10 C11 2.2(12) . . . . ?
C8 C9 C10 C11 179.0(8) . . . . ?
C9 C10 C11 C12 0.2(13) . . . . ?
C9 C10 C11 C25 -178.0(8) . . . . ?
C10 C11 C12 C13 -2.8(12) . . . . ?
C25 C11 C12 C13 175.5(7) . . . . ?
C11 C12 C13 C14 2.6(10) . . . . ?
C11 C12 C13 C3 -176.4(7) . . . . ?
C4 C3 C13 C12 2.7(13) . . . . ?
C2 C3 C13 C12 -177.2(7) . . . . ?
C4 C3 C13 C14 -176.4(6) . . . . ?
C2 C3 C13 C14 3.7(6) . . . . ?
C8 C9 C14 C5 3.3(10) . . . . ?
C10 C9 C14 C5 -179.5(7) . . . . ?
C8 C9 C14 C13 -179.6(7) . . . . ?
C10 C9 C14 C13 -2.4(11) . . . . ?
C6 C5 C14 C9 -3.0(9) . . . . ?
C2 C5 C14 C9 178.9(6) . . . . ?
C6 C5 C14 C13 179.6(5) . . . . ?
C2 C5 C14 C13 1.5(7) . . . . ?
C12 C13 C14 C9 0.0(10) . . . . ?
C3 C13 C14 C9 179.4(6) . . . . ?
C12 C13 C14 C5 177.4(6) . . . . ?
C3 C13 C14 C5 -3.2(7) . . . . ?
C17 N3 C15 C1 172.5(4) . . . . ?
Cu1 N3 C15 C1 -12.2(7) 2 . . . ?
C17 N3 C15 S1 1.4(5) . . . . ?
Cu1 N3 C15 S1 176.7(2) 2 . . . ?
N2 C1 C15 N3 94.5(6) . . . . ?
C2 C1 C15 N3 -86.6(6) . . . . ?
N2 C1 C15 S1 -95.1(5) . . . . ?
C2 C1 C15 S1 83.8(5) . . . . ?
C16 S1 C15 N3 -1.3(4) . . . . ?
C16 S1 C15 C1 -172.5(4) . . . . ?
C15 S1 C16 C17 0.8(5) . . . . ?
S1 C16 C17 N3 -0.2(6) . . . . ?
C15 N3 C17 C16 -0.8(6) . . . . ?
Cu1 N3 C17 C16 -176.1(4) 2 . . . ?
C20 N4 C18 C4 -173.4(5) . . . . ?
Cu1 N4 C18 C4 -15.1(6) . . . . ?
C20 N4 C18 S2 -0.4(6) . . . . ?
Cu1 N4 C18 S2 157.9(3) . . . . ?
N1 C4 C18 N4 16.9(6) . . . . ?
C3 C4 C18 N4 -166.0(5) . . . . ?
N1 C4 C18 S2 -155.1(4) . . . . ?
C3 C4 C18 S2 22.0(8) . . . . ?
C19 S2 C18 N4 0.2(4) . . . . ?
C19 S2 C18 C4 172.6(5) . . . . ?
C18 S2 C19 C20 0.0(5) . . . . ?
S2 C19 C20 N4 -0.3(7) . . . . ?
C18 N4 C20 C19 0.4(7) . . . . ?
Cu1 N4 C20 C19 -153.4(4) . . . . ?
C8 C7 C21 C23A -122.4(10) . . . . ?
C6 C7 C21 C23A 54.9(11) . . . . ?
C8 C7 C21 C24 53.8(8) . . . . ?
C6 C7 C21 C24 -128.9(7) . . . . ?
C8 C7 C21 C22 175.8(7) . . . . ?
C6 C7 C21 C22 -7.0(8) . . . . ?
C8 C7 C21 C24A 0.3(11) . . . . ?
C6 C7 C21 C24A 177.6(9) . . . . ?
C8 C7 C21 C22A 118.2(10) . . . . ?
C6 C7 C21 C22A -64.5(10) . . . . ?
C8 C7 C21 C23 -63.9(8) . . . . ?
C6 C7 C21 C23 113.4(7) . . . . ?
C12 C11 C25 C27 49.5(10) . . . . ?
C10 C11 C25 C27 -132.2(9) . . . . ?
C12 C11 C25 C28 170.5(8) . . . . ?
C10 C11 C25 C28 -11.3(11) . . . . ?
C12 C11 C25 C26A -106(4) . . . . ?
C10 C11 C25 C26A 72(4) . . . . ?
C12 C11 C25 C26 -68.7(9) . . . . ?
C10 C11 C25 C26 109.6(10) . . . . ?
C12 C11 C25 C27A 16(3) . . . . ?
C10 C11 C25 C27A -166(3) . . . . ?
C12 C11 C25 C28A 133(3) . . . . ?
C10 C11 C25 C28A -49(3) . . . . ?
N2 Cu2 N5 N6 97.9(8) . . . . ?
N8 Cu2 N5 N6 -104.5(8) 2 . . . ?
N6 Cu2 N5 N6 -26.9(8) 2 . . . ?
N2 Cu2 N5 C29 -102.8(9) . . . . ?
N8 Cu2 N5 C29 54.8(10) 2 . . . ?
N6 Cu2 N5 C29 132.4(8) 2 . . . ?
C29 N5 N6 C33 -12.8(16) . . . . ?
Cu2 N5 N6 C33 147.4(9) . . . . ?
C29 N5 N6 Cu2 170.2(9) . . . 2 ?
Cu2 N5 N6 Cu2 -29.6(10) . . . 2 ?
N3 Cu1 N7 C30 38.9(12) 2 . . . ?
N4 Cu1 N7 C30 177.7(9) . . . . ?
N1 Cu1 N7 C30 -99.7(10) . . . . ?
N3 Cu1 N7 C32 -153.4(8) 2 . . . ?
N4 Cu1 N7 C32 -14.5(11) . . . . ?
N1 Cu1 N7 C32 68.1(10) . . . . ?
N6 N5 C29 C37 12.2(15) . . . . ?
Cu2 N5 C29 C37 -145.1(8) . . . . ?
N6 N5 C29 C30 -163.7(9) . . . . ?
Cu2 N5 C29 C30 39.0(12) . . . . ?
C32 N7 C30 C29 -175.9(9) . . . . ?
Cu1 N7 C30 C29 -7.0(15) . . . . ?
C32 N7 C30 S3 4.0(13) . . . . ?
Cu1 N7 C30 S3 172.9(6) . . . . ?
N5 C29 C30 N7 52.1(14) . . . . ?
C37 C29 C30 N7 -123.1(12) . . . . ?
N5 C29 C30 S3 -127.8(8) . . . . ?
C37 C29 C30 S3 57.0(13) . . . . ?
C31 S3 C30 N7 -2.0(9) . . . . ?
C31 S3 C30 C29 177.9(8) . . . . ?
C30 S3 C31 C32 -0.7(9) . . . . ?
S3 C31 C32 N7 3.0(14) . . . . ?
C30 N7 C32 C31 -4.5(15) . . . . ?
Cu1 N7 C32 C31 -173.7(9) . . . . ?
N5 N6 C33 C38 1.5(15) . . . . ?
Cu2 N6 C33 C38 178.4(7) 2 . . . ?
N5 N6 C33 C34 174.3(10) . . . . ?
Cu2 N6 C33 C34 -8.7(11) 2 . . . ?
C36 N8 C34 C33 -174.6(9) . . . . ?
Cu2 N8 C34 C33 -5.8(11) 2 . . . ?
C36 N8 C34 S4 -1.0(10) . . . . ?
Cu2 N8 C34 S4 167.7(5) 2 . . . ?
N6 C33 C34 N8 9.5(12) . . . . ?
C38 C33 C34 N8 -178.7(9) . . . . ?
N6 C33 C34 S4 -163.2(8) . . . . ?
C38 C33 C34 S4 8.6(14) . . . . ?
C35 S4 C34 N8 1.5(8) . . . . ?
C35 S4 C34 C33 174.7(9) . . . . ?
C34 S4 C35 C36 -1.6(10) . . . . ?
C34 N8 C36 C35 -0.2(13) . . . . ?
Cu2 N8 C36 C35 -166.8(9) 2 . . . ?
S4 C35 C36 N8 1.3(13) . . . . ?
N5 C29 C37 C38 -1.2(14) . . . . ?
C30 C29 C37 C38 173.8(9) . . . . ?
N5 C29 C37 C47 174.8(11) . . . . ?
C30 C29 C37 C47 -10.2(17) . . . . ?
N6 C33 C38 C37 9.1(13) . . . . ?
C34 C33 C38 C37 -161.9(10) . . . . ?
N6 C33 C38 C39 -168.5(12) . . . . ?
C34 C33 C38 C39 20.4(18) . . . . ?
C29 C37 C38 C33 -9.1(14) . . . . ?
C47 C37 C38 C33 174.0(9) . . . . ?
C29 C37 C38 C39 169.1(9) . . . . ?
C47 C37 C38 C39 -7.7(11) . . . . ?
C33 C38 C39 C48 -176.5(11) . . . . ?
C37 C38 C39 C48 5.7(12) . . . . ?
C33 C38 C39 C40 6(2) . . . . ?
C37 C38 C39 C40 -171.6(14) . . . . ?
C48 C39 C40 C41 -0.8(17) . . . . ?
C38 C39 C40 C41 176.2(12) . . . . ?
C39 C40 C41 C42 0.6(18) . . . . ?
C39 C40 C41 C49 -172.5(10) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C49 C41 C42 C43 173.6(11) . . . . ?
C41 C42 C43 C44 178.5(14) . . . . ?
C41 C42 C43 C48 -1.3(19) . . . . ?
C42 C43 C44 C45 176.8(15) . . . . ?
C48 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C43 C44 C45 C53 178.1(12) . . . . ?
C44 C45 C46 C47 -3.6(19) . . . . ?
C53 C45 C46 C47 -179.3(11) . . . . ?
C45 C46 C47 C48 5.4(19) . . . . ?
C45 C46 C47 C37 -174.2(12) . . . . ?
C29 C37 C47 C48 -169.7(11) . . . . ?
C38 C37 C47 C48 6.7(12) . . . . ?
C29 C37 C47 C46 10(2) . . . . ?
C38 C37 C47 C46 -173.7(13) . . . . ?
C40 C39 C48 C47 176.4(11) . . . . ?
C38 C39 C48 C47 -1.4(14) . . . . ?
C40 C39 C48 C43 -0.1(19) . . . . ?
C38 C39 C48 C43 -178.0(11) . . . . ?
C46 C47 C48 C39 177.1(11) . . . . ?
C37 C47 C48 C39 -3.2(14) . . . . ?
C46 C47 C48 C43 -6.2(18) . . . . ?
C37 C47 C48 C43 173.5(11) . . . . ?
C44 C43 C48 C39 -178.7(12) . . . . ?
C42 C43 C48 C39 1.1(19) . . . . ?
C44 C43 C48 C47 4.9(18) . . . . ?
C42 C43 C48 C47 -175.2(11) . . . . ?
C42 C41 C49 C50 179.6(11) . . . . ?
C40 C41 C49 C50 -7.3(13) . . . . ?
C42 C41 C49 C52 58.2(12) . . . . ?
C40 C41 C49 C52 -128.8(11) . . . . ?
C42 C41 C49 C51 -58.9(12) . . . . ?
C40 C41 C49 C51 114.2(11) . . . . ?
C44 C45 C53 C54 -124.0(13) . . . . ?
C46 C45 C53 C54 51.4(13) . . . . ?
C44 C45 C53 C55 -2.6(15) . . . . ?
C46 C45 C53 C55 172.8(10) . . . . ?
C44 C45 C53 C56 117.0(13) . . . . ?
C46 C45 C53 C56 -67.6(12) . . . . ?
N2 Cu2 N5A N6A 91.4(10) . . . . ?
N8A Cu2 N5A N6A -120.6(10) 2 . . . ?
N6A Cu2 N5A N6A -35.7(10) 2 . . . ?
N2 Cu2 N5A C29A -98.9(14) . . . . ?
N8A Cu2 N5A C29A 49.0(15) 2 . . . ?
N6A Cu2 N5A C29A 133.9(13) 2 . . . ?
C29A N5A N6A C33A -10(2) . . . . ?
Cu2 N5A N6A C33A 160.4(13) . . . . ?
C29A N5A N6A Cu2 157.5(12) . . . 2 ?
Cu2 N5A N6A Cu2 -31.8(15) . . . 2 ?
N3 Cu1 N7A C30A 33.5(16) 2 . . . ?
N4 Cu1 N7A C30A 167.4(12) . . . . ?
N1 Cu1 N7A C30A -102.0(15) . . . . ?
N3 Cu1 N7A C32A -150.1(12) 2 . . . ?
N4 Cu1 N7A C32A -16.3(16) . . . . ?
N1 Cu1 N7A C32A 74.4(13) . . . . ?
N6A N5A C29A C37A 13(2) . . . . ?
Cu2 N5A C29A C37A -155.2(12) . . . . ?
N6A N5A C29A C30A -169.7(13) . . . . ?
Cu2 N5A C29A C30A 21.9(17) . . . . ?
C32A N7A C30A C29A -178.0(12) . . . . ?
Cu1 N7A C30A C29A -1(2) . . . . ?
C32A N7A C30A S3A 0.0(18) . . . . ?
Cu1 N7A C30A S3A 176.7(9) . . . . ?
N5A C29A C30A N7A 54.1(18) . . . . ?
C37A C29A C30A N7A -129.3(16) . . . . ?
N5A C29A C30A S3A -123.7(11) . . . . ?
C37A C29A C30A S3A 52.9(16) . . . . ?
C31A S3A C30A N7A -0.1(13) . . . . ?
C31A S3A C30A C29A 177.9(10) . . . . ?
C30A S3A C31A C32A 0.1(13) . . . . ?
S3A C31A C32A N7A -0(2) . . . . ?
C30A N7A C32A C31A 0(2) . . . . ?
Cu1 N7A C32A C31A -176.8(13) . . . . ?
N5A N6A C33A C38A -4(2) . . . . ?
Cu2 N6A C33A C38A -172.8(11) 2 . . . ?
N5A N6A C33A C34A 174.6(14) . . . . ?
Cu2 N6A C33A C34A 6.1(16) 2 . . . ?
C36A N8A C34A C33A -171.8(13) . . . . ?
Cu2 N8A C34A C33A -7.4(16) 2 . . . ?
C36A N8A C34A S4A -0.0(15) . . . . ?
Cu2 N8A C34A S4A 164.4(7) 2 . . . ?
N6A C33A C34A N8A 1.0(18) . . . . ?
C38A C33A C34A N8A 179.7(14) . . . . ?
N6A C33A C34A S4A -169.6(12) . . . . ?
C38A C33A C34A S4A 9(2) . . . . ?
C35A S4A C34A N8A -0.7(12) . . . . ?
C35A S4A C34A C33A 170.6(13) . . . . ?
C34A S4A C35A C36A 1.3(12) . . . . ?
C34A N8A C36A C35A 1.0(18) . . . . ?
Cu2 N8A C36A C35A -157.9(12) 2 . . . ?
S4A C35A C36A N8A -1.6(17) . . . . ?
N5A C29A C37A C38A -2.5(19) . . . . ?
C30A C29A C37A C38A -179.0(11) . . . . ?
N5A C29A C37A C47A 174.5(15) . . . . ?
C30A C29A C37A C47A -2(2) . . . . ?
N6A C33A C38A C37A 14.3(19) . . . . ?
C34A C33A C38A C37A -164.3(14) . . . . ?
N6A C33A C38A C39A -172.2(16) . . . . ?
C34A C33A C38A C39A 9(3) . . . . ?
C29A C37A C38A C33A -10.8(19) . . . . ?
C47A C37A C38A C33A 171.5(12) . . . . ?
C29A C37A C38A C39A 174.0(12) . . . . ?
C47A C37A C38A C39A -3.6(16) . . . . ?
C33A C38A C39A C48A -171.2(15) . . . . ?
C37A C38A C39A C48A 2.7(16) . . . . ?
C33A C38A C39A C40A 19(3) . . . . ?
C37A C38A C39A C40A -167.6(18) . . . . ?
C48A C39A C40A C41A 7(2) . . . . ?
C38A C39A C40A C41A 175.9(17) . . . . ?
C39A C40A C41A C42A -7(2) . . . . ?
C39A C40A C41A C49A 178.8(13) . . . . ?
C40A C41A C42A C43A 6(3) . . . . ?
C49A C41A C42A C43A -179.6(15) . . . . ?
C41A C42A C43A C44A 179.9(19) . . . . ?
C41A C42A C43A C48A -5(3) . . . . ?
C42A C43A C44A C45A 180(2) . . . . ?
C48A C43A C44A C45A 5(3) . . . . ?
C43A C44A C45A C46A -9(3) . . . . ?
C43A C44A C45A C53A 178.8(15) . . . . ?
C44A C45A C46A C47A 5(2) . . . . ?
C53A C45A C46A C47A 177.6(13) . . . . ?
C45A C46A C47A C48A 3(2) . . . . ?
C45A C46A C47A C37A 178.3(17) . . . . ?
C29A C37A C47A C48A -174.2(15) . . . . ?
C38A C37A C47A C48A 3.1(16) . . . . ?
C29A C37A C47A C46A 10(3) . . . . ?
C38A C37A C47A C46A -172.9(17) . . . . ?
C40A C39A C48A C47A 171.5(15) . . . . ?
C38A C39A C48A C47A -0.7(18) . . . . ?
C40A C39A C48A C43A -6(2) . . . . ?
C38A C39A C48A C43A -178.4(15) . . . . ?
C46A C47A C48A C39A 175.3(15) . . . . ?
C37A C47A C48A C39A -1.4(18) . . . . ?
C46A C47A C48A C43A -7(2) . . . . ?
C37A C47A C48A C43A 176.4(14) . . . . ?
C44A C43A C48A C39A -179.0(16) . . . . ?
C42A C43A C48A C39A 5(2) . . . . ?
C44A C43A C48A C47A 3(2) . . . . ?
C42A C43A C48A C47A -172.5(16) . . . . ?
C42A C41A C49A C52A 17.5(17) . . . . ?
C40A C41A C49A C52A -168.1(13) . . . . ?
C42A C41A C49A C50A -104.1(16) . . . . ?
C40A C41A C49A C50A 70.4(14) . . . . ?
C42A C41A C49A C51A 135.0(16) . . . . ?
C40A C41A C49A C51A -50.5(14) . . . . ?
C44A C45A C53A C56A 99.4(17) . . . . ?
C46A C45A C53A C56A -73.0(14) . . . . ?
C44A C45A C53A C54A -141.4(16) . . . . ?
C46A C45A C53A C54A 46.2(15) . . . . ?
C44A C45A C53A C55A -20.2(18) . . . . ?
C46A C45A C53A C55A 167.5(13) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974468'
#######################################################################
#
#                 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_IV
# SG0903

# start Validation Reply Form
_vrf_CHEMW03_IV                  
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
_vrf_PLAT051_IV                  
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      12.79 %     
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
_vrf_PLAT934_IV                  
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: Given that SQUEEZE was applied, some outliers may be possible.
Model seems in order and there seems little justification to omit these 
reflections.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             09-02-02

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C64 H60 Ag2 N8 2+, 2(C H B11 Cl11 -), 4(C6 H4 Cl2), C H2 Cl2'
_chemical_formula_sum            'C91 H80 Ag2 B22 Cl32 N8'
_chemical_formula_weight         2873.74
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 91 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 90 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ag Ag 2 -0.8971 1.1015
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
B B 22 0.0013 0.0007
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cl Cl 32 0.1484 0.1585
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 8 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1         '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   12.8147(2)
_cell_length_b                   14.1011(2)
_cell_length_c                   18.4969(2)
_cell_angle_alpha                75.5567(7)
_cell_angle_beta                 74.1397(7)
_cell_angle_gamma                73.6649(7)
_cell_volume                     3031.00(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    58676
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      30.0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1430
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.780

_exptl_special_details           
;
Solvent used: MeCN / 1,2-dichlorobenzene / hexane
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 0.431(1)
Frames collected: 518
Seconds exposure per frame: 51
Degrees rotation per frame: 1.6
Crystal-Detector distance (mm): 32.0
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            88798
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         30.02
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.02
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             17607
_reflns_number_gt                13066
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'

_refine_special_details          
; 
The asymmetric unit contains half of a centrosymmetric dinuclear cation, 
one anion, two molecules of 1,2-dichlorobenzene and a half occupied site 
for a molecule of CH2Cl2, which is disordered about a centre of inversion.  
As a result of disorder, attempts to model one of the 1,2-dichlorobenzene molecules and the CH2Cl2 molecule were unsatisfactory.  Therefore, the 
SQUEEZE routine of the program PLATON was employed.   This procedure, 
which allows the disordered solvent molecule to be omitted entirely from 
the subsequent refinement model, gave substantially improved refinement 
results and there were no significant peaks of residual electron density to 
be found in the voids of the structure.  When the disordered solvent 
molecules are omitted from the model, each unit cell contains one cavity of 
624 Å³ situated about a centre of inversion.  The electron count in 
each cavity was calculated to be approximately 202 e.  Allowing for one 
molecule of 1,2-dichlorobenzene and a half a molecule of CH2Cl2 per cavity 
yields 190 e and this estimate was used in the subsequent calculation of 
the empirical formula, formula weight, density, linear absorption 
coefficient and F(000).  Thus the ratio of cations: 
anions:1,2-dichlorobenzene:CH2Cl2 in the structure is 1:2:4:1.
;

# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 0.500 -0.000 624 202 ' '
_platon_squeeze_details          'see _refine_special_details'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²] 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     SHELXL
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17607
_refine_ls_number_parameters     620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.107

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 0.481609(13) 0.363257(12) 0.018682(9) 0.03112(6) Uani 1 1 d . . .
N1 N 0.60861(13) 0.39269(11) 0.06767(9) 0.0227(3) Uani 1 1 d . . .
N2 N 0.62310(13) 0.48666(11) 0.05591(9) 0.0227(3) Uani 1 1 d . . .
N18 N 0.62675(13) 0.68586(12) 0.03582(9) 0.0241(3) Uani 1 1 d . . .
N32 N 0.53496(15) 0.20738(13) 0.12281(10) 0.0296(4) Uani 1 1 d . . .
C3 C 0.66124(15) 0.51444(13) 0.10638(10) 0.0206(4) Uani 1 1 d . . .
C4 C 0.67602(15) 0.45093(14) 0.17596(10) 0.0217(4) Uani 1 1 d . . .
C5 C 0.68997(15) 0.46610(14) 0.24833(10) 0.0223(4) Uani 1 1 d . . .
C6 C 0.68577(16) 0.54764(15) 0.27842(11) 0.0247(4) Uani 1 1 d . . .
H6 H 0.6810 0.6124 0.2467 0.030 Uiso 1 1 calc R . .
C7 C 0.68856(16) 0.53527(15) 0.35656(11) 0.0258(4) Uani 1 1 d . . .
C8 C 0.69548(17) 0.44052(15) 0.40259(11) 0.0268(4) Uani 1 1 d . . .
H8 H 0.6998 0.4323 0.4543 0.032 Uiso 1 1 calc R . .
C9 C 0.69626(16) 0.35558(15) 0.37421(11) 0.0249(4) Uani 1 1 d . . .
C10 C 0.69460(17) 0.25703(15) 0.41683(11) 0.0277(4) Uani 1 1 d . . .
H10 H 0.6994 0.2422 0.4690 0.033 Uiso 1 1 calc R . .
C11 C 0.68605(16) 0.18141(14) 0.38385(11) 0.0247(4) Uani 1 1 d . . .
C12 C 0.67795(16) 0.20271(14) 0.30609(11) 0.0241(4) Uani 1 1 d . . .
H12 H 0.6694 0.1522 0.2839 0.029 Uiso 1 1 calc R . .
C13 C 0.68262(16) 0.29763(14) 0.26294(10) 0.0218(4) Uani 1 1 d . . .
C14 C 0.66879(15) 0.35023(14) 0.18519(10) 0.0214(4) Uani 1 1 d . . .
C15 C 0.63868(15) 0.32356(14) 0.12734(10) 0.0214(4) Uani 1 1 d . . .
C16 C 0.69369(16) 0.37135(14) 0.29756(11) 0.0232(4) Uani 1 1 d . . .
C17 C 0.68765(15) 0.61548(14) 0.08179(10) 0.0216(4) Uani 1 1 d . . .
C19 C 0.65022(18) 0.77688(15) 0.01303(12) 0.0304(4) Uani 1 1 d . . .
H19 H 0.6070 0.8270 -0.0188 0.036 Uiso 1 1 calc R . .
C20 C 0.7336(2) 0.80190(16) 0.03323(13) 0.0353(5) Uani 1 1 d . . .
H20 H 0.7461 0.8680 0.0167 0.042 Uiso 1 1 calc R . .
C21 C 0.79879(19) 0.72864(16) 0.07814(12) 0.0327(5) Uani 1 1 d . . .
H21 H 0.8585 0.7428 0.0916 0.039 Uiso 1 1 calc R . .
C22 C 0.77474(17) 0.63356(15) 0.10313(11) 0.0259(4) Uani 1 1 d . . .
H22 H 0.8176 0.5820 0.1343 0.031 Uiso 1 1 calc R . .
C23 C 0.67578(19) 0.62703(16) 0.39178(12) 0.0322(5) Uani 1 1 d . . .
C24 C 0.5607(2) 0.6448(2) 0.44571(17) 0.0521(7) Uani 1 1 d . . .
H241 H 0.5565 0.5866 0.4876 0.078 Uiso 1 1 calc R . .
H242 H 0.5032 0.6538 0.4173 0.078 Uiso 1 1 calc R . .
H243 H 0.5487 0.7052 0.4667 0.078 Uiso 1 1 calc R . .
C25 C 0.6853(3) 0.72242(19) 0.33085(16) 0.0607(8) Uani 1 1 d . . .
H251 H 0.6257 0.7390 0.3029 0.091 Uiso 1 1 calc R . .
H252 H 0.7578 0.7108 0.2950 0.091 Uiso 1 1 calc R . .
H253 H 0.6786 0.7783 0.3557 0.091 Uiso 1 1 calc R . .
C26 C 0.7652(2) 0.6069(2) 0.43751(15) 0.0441(6) Uani 1 1 d . . .
H261 H 0.7557 0.6657 0.4599 0.066 Uiso 1 1 calc R . .
H262 H 0.8391 0.5940 0.4035 0.066 Uiso 1 1 calc R . .
H263 H 0.7581 0.5481 0.4784 0.066 Uiso 1 1 calc R . .
C27 C 0.68540(18) 0.07568(15) 0.43312(11) 0.0294(4) Uani 1 1 d . . .
C28 C 0.5922(2) 0.08415(17) 0.50595(13) 0.0401(5) Uani 1 1 d . . .
H281 H 0.5201 0.1142 0.4916 0.060 Uiso 1 1 calc R . .
H282 H 0.6059 0.1266 0.5354 0.060 Uiso 1 1 calc R . .
H283 H 0.5912 0.0170 0.5372 0.060 Uiso 1 1 calc R . .
C29 C 0.7980(2) 0.03183(17) 0.45555(13) 0.0389(5) Uani 1 1 d . . .
H291 H 0.7983 -0.0349 0.4878 0.058 Uiso 1 1 calc R . .
H292 H 0.8106 0.0762 0.4840 0.058 Uiso 1 1 calc R . .
H293 H 0.8573 0.0261 0.4093 0.058 Uiso 1 1 calc R . .
C30 C 0.6652(2) 0.00468(16) 0.39103(12) 0.0340(5) Uani 1 1 d . . .
H301 H 0.7253 -0.0039 0.3455 0.051 Uiso 1 1 calc R . .
H302 H 0.5938 0.0330 0.3755 0.051 Uiso 1 1 calc R . .
H303 H 0.6635 -0.0608 0.4249 0.051 Uiso 1 1 calc R . .
C31 C 0.63237(16) 0.21887(14) 0.12938(10) 0.0225(4) Uani 1 1 d . . .
C33 C 0.5271(2) 0.11303(16) 0.12858(13) 0.0359(5) Uani 1 1 d . . .
H33 H 0.4582 0.1026 0.1262 0.043 Uiso 1 1 calc R . .
C34 C 0.6137(2) 0.03000(16) 0.13783(13) 0.0370(5) Uani 1 1 d . . .
H34 H 0.6037 -0.0356 0.1421 0.044 Uiso 1 1 calc R . .
C35 C 0.7143(2) 0.04336(15) 0.14077(13) 0.0345(5) Uani 1 1 d . . .
H35 H 0.7760 -0.0123 0.1452 0.041 Uiso 1 1 calc R . .
C36 C 0.72390(18) 0.14023(15) 0.13704(12) 0.0283(4) Uani 1 1 d . . .
H36 H 0.7920 0.1521 0.1397 0.034 Uiso 1 1 calc R . .
Cl1 Cl 1.07079(4) -0.04307(4) -0.23837(3) 0.03540(12) Uani 1 1 d . . .
Cl2 Cl 0.89379(5) 0.00572(4) -0.37472(3) 0.03588(12) Uani 1 1 d . . .
Cl3 Cl 0.60420(5) 0.07175(4) -0.27380(3) 0.03857(13) Uani 1 1 d . . .
Cl4 Cl 0.60170(4) 0.06287(4) -0.07159(3) 0.03674(13) Uani 1 1 d . . .
Cl5 Cl 0.89526(5) -0.00256(4) -0.05160(3) 0.03465(12) Uani 1 1 d . . .
Cl6 Cl 0.80968(5) -0.12164(4) -0.17549(3) 0.03495(12) Uani 1 1 d . . .
Cl7 Cl 1.02832(5) 0.20619(4) -0.36798(3) 0.03708(13) Uani 1 1 d . . .
Cl8 Cl 0.74547(5) 0.27584(4) -0.38965(3) 0.03679(13) Uani 1 1 d . . .
Cl9 Cl 0.56449(5) 0.30686(4) -0.20714(3) 0.04114(14) Uani 1 1 d . . .
Cl10 Cl 0.73884(5) 0.26622(4) -0.07509(3) 0.04036(13) Uani 1 1 d . . .
Cl11 Cl 1.02450(5) 0.19963(4) -0.17398(3) 0.04006(14) Uani 1 1 d . . .
C1 C 0.81991(17) 0.24377(15) -0.24153(11) 0.0266(4) Uani 1 1 d . . .
H1 H 0.8224 0.3252 -0.2560 0.032 Uiso 1 1 calc R . .
B1 B 0.94133(19) 0.04628(17) -0.22945(13) 0.0250(4) Uani 1 1 d . . .
B2 B 0.85493(19) 0.06893(17) -0.29655(13) 0.0252(4) Uani 1 1 d . . .
B3 B 0.71236(19) 0.10114(17) -0.24643(13) 0.0259(4) Uani 1 1 d . . .
B4 B 0.71118(19) 0.09818(17) -0.14832(13) 0.0252(4) Uani 1 1 d . . .
B5 B 0.85275(19) 0.06481(16) -0.13790(12) 0.0247(4) Uani 1 1 d . . .
B6 B 0.81262(19) 0.00828(16) -0.19933(13) 0.0250(4) Uani 1 1 d . . .
B7 B 0.92203(19) 0.16350(17) -0.29434(12) 0.0250(4) Uani 1 1 d . . .
B8 B 0.78036(19) 0.19736(16) -0.30440(13) 0.0254(4) Uani 1 1 d . . .
B9 B 0.69110(19) 0.21423(17) -0.21351(13) 0.0271(5) Uani 1 1 d . . .
B10 B 0.7773(2) 0.19291(17) -0.14695(13) 0.0269(5) Uani 1 1 d . . .
B11 B 0.9198(2) 0.16058(17) -0.19680(13) 0.0261(5) Uani 1 1 d . . .
Cl12 Cl 1.00621(6) 0.54386(5) 0.24206(4) 0.05384(17) Uani 1 1 d . . .
Cl13 Cl 1.09390(6) 0.52110(5) 0.39079(4) 0.04911(15) Uani 1 1 d . . .
C37 C 1.01128(19) 0.43311(17) 0.30994(13) 0.0363(5) Uani 1 1 d . . .
C38 C 1.0478(2) 0.42434(17) 0.37568(13) 0.0369(5) Uani 1 1 d . . .
C39 C 1.0481(2) 0.33778(19) 0.43026(15) 0.0486(6) Uani 1 1 d . . .
H39 H 1.0711 0.3322 0.4761 0.058 Uiso 1 1 calc R . .
C40 C 1.0147(2) 0.25896(19) 0.41830(17) 0.0526(7) Uani 1 1 d . . .
H40 H 1.0155 0.1990 0.4558 0.063 Uiso 1 1 calc R . .
C41 C 0.9801(2) 0.26718(19) 0.35184(16) 0.0480(6) Uani 1 1 d . . .
H41 H 0.9583 0.2126 0.3433 0.058 Uiso 1 1 calc R . .
C42 C 0.9777(2) 0.3547(2) 0.29841(15) 0.0438(6) Uani 1 1 d . . .
H42 H 0.9527 0.3610 0.2532 0.053 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.2396(15) . ?
Ag1 N18 2.2536(16) 2_665 ?
Ag1 N2 2.4781(16) 2_665 ?
Ag1 N32 2.6021(17) . ?
N1 C15 1.342(2) . ?
N1 N2 1.345(2) . ?
N2 C3 1.343(2) . ?
N18 C19 1.339(2) . ?
N18 C17 1.350(2) . ?
N32 C33 1.338(3) . ?
N32 C31 1.344(2) . ?
C3 C4 1.399(3) . ?
C3 C17 1.488(2) . ?
C4 C14 1.414(3) . ?
C4 C5 1.471(3) . ?
C5 C6 1.379(3) . ?
C5 C16 1.413(3) . ?
C6 C7 1.421(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 C23 1.539(3) . ?
C8 C9 1.419(3) . ?
C8 H8 0.9500 . ?
C9 C16 1.387(3) . ?
C9 C10 1.419(3) . ?
C10 C11 1.396(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(3) . ?
C11 C27 1.542(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C16 1.405(3) . ?
C13 C14 1.477(2) . ?
C14 C15 1.394(3) . ?
C15 C31 1.492(2) . ?
C17 C22 1.385(3) . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C26 1.528(3) . ?
C23 C24 1.532(3) . ?
C23 C25 1.535(3) . ?
C24 H241 0.9800 . ?
C24 H242 0.9800 . ?
C24 H243 0.9800 . ?
C25 H251 0.9800 . ?
C25 H252 0.9800 . ?
C25 H253 0.9800 . ?
C26 H261 0.9800 . ?
C26 H262 0.9800 . ?
C26 H263 0.9800 . ?
C27 C30 1.523(3) . ?
C27 C29 1.527(3) . ?
C27 C28 1.542(3) . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 C36 1.381(3) . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Cl1 B1 1.774(2) . ?
Cl2 B2 1.770(2) . ?
Cl3 B3 1.778(2) . ?
Cl4 B4 1.784(2) . ?
Cl5 B5 1.782(2) . ?
Cl6 B6 1.783(2) . ?
Cl7 B7 1.764(2) . ?
Cl8 B8 1.774(2) . ?
Cl9 B9 1.770(2) . ?
Cl10 B10 1.766(2) . ?
Cl11 B11 1.767(2) . ?
C1 B8 1.711(3) . ?
C1 B10 1.716(3) . ?
C1 B11 1.717(3) . ?
C1 B7 1.723(3) . ?
C1 B9 1.726(3) . ?
C1 H1 1.1200 . ?
B1 B6 1.779(3) . ?
B1 B7 1.782(3) . ?
B1 B11 1.784(3) . ?
B1 B2 1.795(3) . ?
B1 B5 1.797(3) . ?
B2 B8 1.785(3) . ?
B2 B7 1.792(3) . ?
B2 B6 1.794(3) . ?
B2 B3 1.795(3) . ?
B3 B9 1.771(3) . ?
B3 B8 1.783(3) . ?
B3 B6 1.795(3) . ?
B3 B4 1.801(3) . ?
B4 B9 1.774(3) . ?
B4 B10 1.780(3) . ?
B4 B6 1.785(3) . ?
B4 B5 1.793(3) . ?
B5 B11 1.776(3) . ?
B5 B10 1.783(3) . ?
B5 B6 1.787(3) . ?
B7 B11 1.787(3) . ?
B7 B8 1.792(3) . ?
B8 B9 1.785(3) . ?
B9 B10 1.788(3) . ?
B10 B11 1.792(3) . ?
Cl12 C37 1.740(2) . ?
Cl13 C38 1.738(2) . ?
C37 C42 1.375(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.376(3) . ?
C39 C40 1.382(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N18 171.62(6) . 2_665 ?
N1 Ag1 N2 115.10(5) . 2_665 ?
N18 Ag1 N2 70.95(5) 2_665 2_665 ?
N1 Ag1 N32 72.55(5) . . ?
N18 Ag1 N32 103.24(5) 2_665 . ?
N2 Ag1 N32 163.45(5) 2_665 . ?
C15 N1 N2 120.52(15) . . ?
C15 N1 Ag1 115.66(12) . . ?
N2 N1 Ag1 120.06(12) . . ?
C3 N2 N1 120.42(15) . . ?
C3 N2 Ag1 110.04(11) . 2_665 ?
N1 N2 Ag1 124.84(12) . 2_665 ?
C19 N18 C17 117.80(17) . . ?
C19 N18 Ag1 122.34(14) . 2_665 ?
C17 N18 Ag1 118.52(12) . 2_665 ?
C33 N32 C31 116.51(18) . . ?
C33 N32 Ag1 127.87(14) . . ?
C31 N32 Ag1 101.24(12) . . ?
N2 C3 C4 121.39(16) . . ?
N2 C3 C17 115.01(16) . . ?
C4 C3 C17 123.59(16) . . ?
C3 C4 C14 117.19(17) . . ?
C3 C4 C5 134.14(17) . . ?
C14 C4 C5 108.48(16) . . ?
C6 C5 C16 118.38(17) . . ?
C6 C5 C4 135.88(18) . . ?
C16 C5 C4 105.10(16) . . ?
C5 C6 C7 120.35(18) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.60(18) . . ?
C8 C7 C23 119.75(18) . . ?
C6 C7 C23 120.52(18) . . ?
C7 C8 C9 121.56(18) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C16 C9 C10 116.49(18) . . ?
C16 C9 C8 116.69(18) . . ?
C10 C9 C8 126.76(18) . . ?
C11 C10 C9 121.47(18) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.88(17) . . ?
C10 C11 C27 118.94(17) . . ?
C12 C11 C27 121.18(17) . . ?
C13 C12 C11 119.50(18) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C16 119.08(17) . . ?
C12 C13 C14 135.64(17) . . ?
C16 C13 C14 105.03(16) . . ?
C15 C14 C4 117.93(16) . . ?
C15 C14 C13 133.08(17) . . ?
C4 C14 C13 108.47(16) . . ?
N1 C15 C14 121.24(16) . . ?
N1 C15 C31 115.95(16) . . ?
C14 C15 C31 122.75(16) . . ?
C9 C16 C13 123.46(17) . . ?
C9 C16 C5 123.35(18) . . ?
C13 C16 C5 112.87(16) . . ?
N18 C17 C22 122.25(17) . . ?
N18 C17 C3 117.31(16) . . ?
C22 C17 C3 120.38(17) . . ?
N18 C19 C20 123.6(2) . . ?
N18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C21 118.62(19) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 118.53(19) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C21 119.12(19) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C26 C23 C24 109.1(2) . . ?
C26 C23 C25 108.2(2) . . ?
C24 C23 C25 109.0(2) . . ?
C26 C23 C7 110.37(18) . . ?
C24 C23 C7 107.84(18) . . ?
C25 C23 C7 112.29(18) . . ?
C23 C24 H241 109.5 . . ?
C23 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C23 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C23 C25 H251 109.5 . . ?
C23 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C23 C26 H261 109.5 . . ?
C23 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C23 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
C30 C27 C29 109.02(18) . . ?
C30 C27 C28 108.17(18) . . ?
C29 C27 C28 109.39(19) . . ?
C30 C27 C11 112.40(17) . . ?
C29 C27 C11 108.52(17) . . ?
C28 C27 C11 109.31(17) . . ?
C27 C28 H281 109.5 . . ?
C27 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C27 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C27 C29 H291 109.5 . . ?
C27 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C27 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C27 C30 H301 109.5 . . ?
C27 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C27 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
N32 C31 C36 123.54(17) . . ?
N32 C31 C15 116.38(17) . . ?
C36 C31 C15 120.08(17) . . ?
N32 C33 C34 123.6(2) . . ?
N32 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 118.4(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C31 C36 C35 118.61(19) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
B8 C1 B10 114.81(15) . . ?
B8 C1 B11 114.70(16) . . ?
B10 C1 B11 62.94(13) . . ?
B8 C1 B7 62.93(13) . . ?
B10 C1 B7 115.00(15) . . ?
B11 C1 B7 62.59(13) . . ?
B8 C1 B9 62.60(13) . . ?
B10 C1 B9 62.61(13) . . ?
B11 C1 B9 114.52(15) . . ?
B7 C1 B9 114.69(16) . . ?
B8 C1 H1 117.6 . . ?
B10 C1 H1 117.5 . . ?
B11 C1 H1 117.8 . . ?
B7 C1 H1 117.6 . . ?
B9 C1 H1 117.9 . . ?
Cl1 B1 B6 121.42(14) . . ?
Cl1 B1 B7 121.68(15) . . ?
B6 B1 B7 108.06(15) . . ?
Cl1 B1 B11 122.69(15) . . ?
B6 B1 B11 107.39(16) . . ?
B7 B1 B11 60.13(12) . . ?
Cl1 B1 B2 120.78(15) . . ?
B6 B1 B2 60.27(12) . . ?
B7 B1 B2 60.12(12) . . ?
B11 B1 B2 108.11(16) . . ?
Cl1 B1 B5 122.06(14) . . ?
B6 B1 B5 59.97(12) . . ?
B7 B1 B5 107.97(16) . . ?
B11 B1 B5 59.48(12) . . ?
B2 B1 B5 108.40(16) . . ?
Cl2 B2 B8 121.49(14) . . ?
Cl2 B2 B7 121.83(15) . . ?
B8 B2 B7 60.14(12) . . ?
Cl2 B2 B6 122.87(14) . . ?
B8 B2 B6 107.13(16) . . ?
B7 B2 B6 106.95(15) . . ?
Cl2 B2 B3 121.41(15) . . ?
B8 B2 B3 59.75(13) . . ?
B7 B2 B3 107.97(16) . . ?
B6 B2 B3 60.00(13) . . ?
Cl2 B2 B1 122.56(15) . . ?
B8 B2 B1 107.49(16) . . ?
B7 B2 B1 59.58(12) . . ?
B6 B2 B1 59.41(12) . . ?
B3 B2 B1 107.79(16) . . ?
B9 B3 Cl3 121.36(15) . . ?
B9 B3 B8 60.30(13) . . ?
Cl3 B3 B8 121.00(14) . . ?
B9 B3 B6 107.10(16) . . ?
Cl3 B3 B6 123.28(14) . . ?
B8 B3 B6 107.20(15) . . ?
B9 B3 B2 108.28(15) . . ?
Cl3 B3 B2 121.33(15) . . ?
B8 B3 B2 59.85(13) . . ?
B6 B3 B2 59.99(12) . . ?
B9 B3 B4 59.54(13) . . ?
Cl3 B3 B4 122.71(15) . . ?
B8 B3 B4 107.58(15) . . ?
B6 B3 B4 59.54(12) . . ?
B2 B3 B4 107.96(15) . . ?
B9 B4 B10 60.43(13) . . ?
B9 B4 Cl4 122.14(15) . . ?
B10 B4 Cl4 121.84(15) . . ?
B9 B4 B6 107.41(16) . . ?
B10 B4 B6 107.61(15) . . ?
Cl4 B4 B6 121.82(14) . . ?
B9 B4 B5 108.16(15) . . ?
B10 B4 B5 59.89(13) . . ?
Cl4 B4 B5 121.39(14) . . ?
B6 B4 B5 59.91(13) . . ?
B9 B4 B3 59.40(13) . . ?
B10 B4 B3 107.92(15) . . ?
Cl4 B4 B3 121.83(15) . . ?
B6 B4 B3 60.06(13) . . ?
B5 B4 B3 108.16(16) . . ?
B11 B5 Cl5 119.71(14) . . ?
B11 B5 B10 60.46(13) . . ?
Cl5 B5 B10 121.54(15) . . ?
B11 B5 B6 107.38(15) . . ?
Cl5 B5 B6 123.62(14) . . ?
B10 B5 B6 107.38(15) . . ?
B11 B5 B4 108.03(15) . . ?
Cl5 B5 B4 123.71(14) . . ?
B10 B5 B4 59.69(13) . . ?
B6 B5 B4 59.82(13) . . ?
B11 B5 B1 59.91(12) . . ?
Cl5 B5 B1 120.81(15) . . ?
B10 B5 B1 108.09(15) . . ?
B6 B5 B1 59.52(12) . . ?
B4 B5 B1 107.69(15) . . ?
B1 B6 Cl6 120.87(15) . . ?
B1 B6 B4 108.83(15) . . ?
Cl6 B6 B4 121.42(14) . . ?
B1 B6 B5 60.51(12) . . ?
Cl6 B6 B5 120.84(14) . . ?
B4 B6 B5 60.27(13) . . ?
B1 B6 B2 60.32(12) . . ?
Cl6 B6 B2 121.45(15) . . ?
B4 B6 B2 108.67(15) . . ?
B5 B6 B2 108.87(15) . . ?
B1 B6 B3 108.51(15) . . ?
Cl6 B6 B3 121.89(14) . . ?
B4 B6 B3 60.40(13) . . ?
B5 B6 B3 108.72(15) . . ?
B2 B6 B3 60.01(12) . . ?
C1 B7 Cl7 121.93(14) . . ?
C1 B7 B1 104.38(15) . . ?
Cl7 B7 B1 124.66(15) . . ?
C1 B7 B11 58.55(12) . . ?
Cl7 B7 B11 119.99(15) . . ?
B1 B7 B11 59.98(12) . . ?
C1 B7 B2 104.22(15) . . ?
Cl7 B7 B2 125.22(15) . . ?
B1 B7 B2 60.30(12) . . ?
B11 B7 B2 108.14(15) . . ?
C1 B7 B8 58.21(12) . . ?
Cl7 B7 B8 121.25(14) . . ?
B1 B7 B8 107.73(15) . . ?
B11 B7 B8 107.50(16) . . ?
B2 B7 B8 59.73(12) . . ?
C1 B8 Cl8 120.88(14) . . ?
C1 B8 B3 104.88(15) . . ?
Cl8 B8 B3 125.34(15) . . ?
C1 B8 B2 105.04(15) . . ?
Cl8 B8 B2 124.92(15) . . ?
B3 B8 B2 60.41(12) . . ?
C1 B8 B9 59.12(12) . . ?
Cl8 B8 B9 120.44(15) . . ?
B3 B8 B9 59.53(13) . . ?
B2 B8 B9 108.11(15) . . ?
C1 B8 B7 58.86(12) . . ?
Cl8 B8 B7 119.68(14) . . ?
B3 B8 B7 108.49(15) . . ?
B2 B8 B7 60.13(12) . . ?
B9 B8 B7 108.50(15) . . ?
C1 B9 Cl9 122.75(15) . . ?
C1 B9 B3 104.74(16) . . ?
Cl9 B9 B3 123.61(15) . . ?
C1 B9 B4 104.51(15) . . ?
Cl9 B9 B4 123.95(15) . . ?
B3 B9 B4 61.06(13) . . ?
C1 B9 B8 58.29(12) . . ?
Cl9 B9 B8 120.60(15) . . ?
B3 B9 B8 60.17(13) . . ?
B4 B9 B8 108.68(16) . . ?
C1 B9 B10 58.44(12) . . ?
Cl9 B9 B10 120.68(16) . . ?
B3 B9 B10 108.86(16) . . ?
B4 B9 B10 59.95(13) . . ?
B8 B9 B10 107.79(16) . . ?
C1 B10 Cl10 121.26(15) . . ?
C1 B10 B4 104.65(15) . . ?
Cl10 B10 B4 125.20(15) . . ?
C1 B10 B5 104.42(16) . . ?
Cl10 B10 B5 125.23(15) . . ?
B4 B10 B5 60.43(12) . . ?
C1 B10 B9 58.95(12) . . ?
Cl10 B10 B9 120.38(16) . . ?
B4 B10 B9 59.62(12) . . ?
B5 B10 B9 107.95(16) . . ?
C1 B10 B11 58.55(12) . . ?
Cl10 B10 B11 120.45(15) . . ?
B4 B10 B11 107.91(16) . . ?
B5 B10 B11 59.57(13) . . ?
B9 B10 B11 107.94(16) . . ?
C1 B11 Cl11 122.20(14) . . ?
C1 B11 B5 104.68(15) . . ?
Cl11 B11 B5 124.34(15) . . ?
C1 B11 B1 104.53(15) . . ?
Cl11 B11 B1 124.36(16) . . ?
B5 B11 B1 60.61(12) . . ?
C1 B11 B7 58.86(12) . . ?
Cl11 B11 B7 120.06(14) . . ?
B5 B11 B7 108.67(15) . . ?
B1 B11 B7 59.88(12) . . ?
C1 B11 B10 58.50(13) . . ?
Cl11 B11 B10 120.72(15) . . ?
B5 B11 B10 59.97(13) . . ?
B1 B11 B10 108.25(15) . . ?
B7 B11 B10 108.26(16) . . ?
C42 C37 C38 120.1(2) . . ?
C42 C37 Cl12 119.7(2) . . ?
C38 C37 Cl12 120.20(19) . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 Cl13 119.1(2) . . ?
C37 C38 Cl13 121.12(18) . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.6(2) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C37 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ag1 N1 C15 158.54(13) 2_665 . . . ?
N32 Ag1 N1 C15 -5.68(13) . . . . ?
N2 Ag1 N1 N2 0.28(17) 2_665 . . . ?
N32 Ag1 N1 N2 -163.95(14) . . . . ?
C15 N1 N2 C3 -4.3(3) . . . . ?
Ag1 N1 N2 C3 152.94(14) . . . . ?
C15 N1 N2 Ag1 -157.51(13) . . . 2_665 ?
Ag1 N1 N2 Ag1 -0.30(19) . . . 2_665 ?
N1 Ag1 N32 C33 -155.8(2) . . . . ?
N18 Ag1 N32 C33 16.7(2) 2_665 . . . ?
N2 Ag1 N32 C33 84.0(3) 2_665 . . . ?
N1 Ag1 N32 C31 -18.83(12) . . . . ?
N18 Ag1 N32 C31 153.66(12) 2_665 . . . ?
N2 Ag1 N32 C31 -139.00(17) 2_665 . . . ?
N1 N2 C3 C4 -6.7(3) . . . . ?
Ag1 N2 C3 C4 150.15(15) 2_665 . . . ?
N1 N2 C3 C17 172.30(16) . . . . ?
Ag1 N2 C3 C17 -30.86(19) 2_665 . . . ?
N2 C3 C4 C14 11.2(3) . . . . ?
C17 C3 C4 C14 -167.74(17) . . . . ?
N2 C3 C4 C5 -163.1(2) . . . . ?
C17 C3 C4 C5 18.0(3) . . . . ?
C3 C4 C5 C6 6.0(4) . . . . ?
C14 C4 C5 C6 -168.6(2) . . . . ?
C3 C4 C5 C16 176.3(2) . . . . ?
C14 C4 C5 C16 1.7(2) . . . . ?
C16 C5 C6 C7 1.9(3) . . . . ?
C4 C5 C6 C7 171.2(2) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C5 C6 C7 C23 -175.77(18) . . . . ?
C6 C7 C8 C9 -2.1(3) . . . . ?
C23 C7 C8 C9 173.70(19) . . . . ?
C7 C8 C9 C16 2.2(3) . . . . ?
C7 C8 C9 C10 -174.9(2) . . . . ?
C16 C9 C10 C11 -2.6(3) . . . . ?
C8 C9 C10 C11 174.5(2) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C9 C10 C11 C27 179.64(18) . . . . ?
C10 C11 C12 C13 2.3(3) . . . . ?
C27 C11 C12 C13 -177.82(18) . . . . ?
C11 C12 C13 C16 -0.9(3) . . . . ?
C11 C12 C13 C14 -174.2(2) . . . . ?
C3 C4 C14 C15 -5.1(3) . . . . ?
C5 C4 C14 C15 170.57(17) . . . . ?
C3 C4 C14 C13 -177.96(17) . . . . ?
C5 C4 C14 C13 -2.3(2) . . . . ?
C12 C13 C14 C15 4.5(4) . . . . ?
C16 C13 C14 C15 -169.3(2) . . . . ?
C12 C13 C14 C4 175.9(2) . . . . ?
C16 C13 C14 C4 2.0(2) . . . . ?
N2 N1 C15 C14 10.3(3) . . . . ?
Ag1 N1 C15 C14 -147.84(15) . . . . ?
N2 N1 C15 C31 -172.53(16) . . . . ?
Ag1 N1 C15 C31 29.3(2) . . . . ?
C4 C14 C15 N1 -5.3(3) . . . . ?
C13 C14 C15 N1 165.37(19) . . . . ?
C4 C14 C15 C31 177.71(17) . . . . ?
C13 C14 C15 C31 -11.6(3) . . . . ?
C10 C9 C16 C13 4.1(3) . . . . ?
C8 C9 C16 C13 -173.28(19) . . . . ?
C10 C9 C16 C5 177.14(18) . . . . ?
C8 C9 C16 C5 -0.3(3) . . . . ?
C12 C13 C16 C9 -2.4(3) . . . . ?
C14 C13 C16 C9 172.69(18) . . . . ?
C12 C13 C16 C5 -176.09(17) . . . . ?
C14 C13 C16 C5 -1.0(2) . . . . ?
C6 C5 C16 C9 -1.7(3) . . . . ?
C4 C5 C16 C9 -174.05(18) . . . . ?
C6 C5 C16 C13 171.94(18) . . . . ?
C4 C5 C16 C13 -0.4(2) . . . . ?
C19 N18 C17 C22 -2.5(3) . . . . ?
Ag1 N18 C17 C22 164.61(15) 2_665 . . . ?
C19 N18 C17 C3 -179.66(17) . . . . ?
Ag1 N18 C17 C3 -12.6(2) 2_665 . . . ?
N2 C3 C17 N18 30.9(2) . . . . ?
C4 C3 C17 N18 -150.10(19) . . . . ?
N2 C3 C17 C22 -146.32(18) . . . . ?
C4 C3 C17 C22 32.6(3) . . . . ?
C17 N18 C19 C20 0.8(3) . . . . ?
Ag1 N18 C19 C20 -165.78(17) 2_665 . . . ?
N18 C19 C20 C21 1.5(3) . . . . ?
C19 C20 C21 C22 -2.1(3) . . . . ?
N18 C17 C22 C21 1.8(3) . . . . ?
C3 C17 C22 C21 178.93(18) . . . . ?
C20 C21 C22 C17 0.5(3) . . . . ?
C8 C7 C23 C26 51.5(3) . . . . ?
C6 C7 C23 C26 -132.8(2) . . . . ?
C8 C7 C23 C24 -67.6(3) . . . . ?
C6 C7 C23 C24 108.1(2) . . . . ?
C8 C7 C23 C25 172.3(2) . . . . ?
C6 C7 C23 C25 -12.0(3) . . . . ?
C10 C11 C27 C30 174.87(19) . . . . ?
C12 C11 C27 C30 -5.0(3) . . . . ?
C10 C11 C27 C29 -64.5(2) . . . . ?
C12 C11 C27 C29 115.6(2) . . . . ?
C10 C11 C27 C28 54.8(3) . . . . ?
C12 C11 C27 C28 -125.1(2) . . . . ?
C33 N32 C31 C36 3.9(3) . . . . ?
Ag1 N32 C31 C36 -139.11(17) . . . . ?
C33 N32 C31 C15 -176.66(18) . . . . ?
Ag1 N32 C31 C15 40.35(17) . . . . ?
N1 C15 C31 N32 -52.4(2) . . . . ?
C14 C15 C31 N32 124.7(2) . . . . ?
N1 C15 C31 C36 127.12(19) . . . . ?
C14 C15 C31 C36 -55.8(3) . . . . ?
C31 N32 C33 C34 -2.5(3) . . . . ?
Ag1 N32 C33 C34 129.1(2) . . . . ?
N32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 2.3(3) . . . . ?
N32 C31 C36 C35 -2.2(3) . . . . ?
C15 C31 C36 C35 178.33(18) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974469'
#######################################################################
#
#                 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_V
# SG0904

# start Validation Reply Form
_vrf_PLAT220_V                   
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        5.4 Ratio 
RESPONSE: Disordered t-Bu groups have larger Uij than atoms at the core of 
the cations, so the spread of Uij values is large.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             09-02-06

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C128 H120 Ag4 N16 4+, 4(F6 P -), 3(C6 H6), 4(C2 H3 N)'
_chemical_formula_sum            'C154 H150 Ag4 F24 N20 P4'
_chemical_formula_weight         3292.34
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 154 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 150 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ag Ag 4 -0.8971 1.1015
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 24 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 20 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 4 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1         '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   13.9336(2)
_cell_length_b                   16.3976(2)
_cell_length_c                   19.5316(3)
_cell_angle_alpha                102.2393(6)
_cell_angle_beta                 106.5617(7)
_cell_angle_gamma                112.3483(7)
_cell_volume                     3688.74(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    63153
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      30.0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1678
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.920

_exptl_special_details           
;
Solvent used: MeCN / benzene / pentane
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 0.439(1)
Frames collected: 552
Seconds exposure per frame: 80
Degrees rotation per frame: 1.6
Crystal-Detector distance (mm): 36.0
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            100836
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         30.06
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.06
_diffrn_measured_fraction_theta_full 0.991
_reflns_number_total             21456
_reflns_number_gt                14801
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'

_refine_special_details          
; 
The asymmetric unit contains one half of the cationic Ag-complex, which 
lies across a centre of inversion, two PF6- anions, two MeCN molecules, one 
disordered benzene molecule, which lies in a general position and one half 
of another benzene molecule, which lies across a centre of inversion.  The 
t-butyl groups of the cation are all disordered.  Two sets of positions were 
defined for the methyl atoms of each t-butyl group, as well as for the atoms 
of the disordered benzene ring.  The site occupation factors of the major 
conformations of these groups refined to 0.777(7), 0.574(6), 0.574(5), 
0.533(6) and 0.528(9) for the disordered t-butyl groups at atoms C20, 
C24, C52 and C56, and the benzene ring, respectively.  Similarity 
restraints were applied to the chemically equivalent bond lengths involving 
all disordered t-butyl C-atoms, as well as to the terminal C...C distances 
within these groups.  The defined conformations of the disordered benzene 
ring were constrained to be perfect hexagons.  Neighbouring atoms within 
and between each conformation of the disordered groups were restrained to 
have similar atomic displacement parameters. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+5.7526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         21456
_refine_ls_number_parameters     1097
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.098

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 -0.23067(2) -0.156302(19) 0.361221(15) 0.02808(7) Uani 1 1 d . . .
Ag2 Ag -0.01106(2) 0.076384(19) 0.361501(15) 0.02871(8) Uani 1 1 d . . .
N1 N -0.0374(2) -0.09937(19) 0.42602(15) 0.0211(5) Uani 1 1 d . . .
N2 N 0.0390(2) -0.01873(19) 0.42566(15) 0.0221(6) Uani 1 1 d . . .
N3 N 0.2931(2) 0.1771(2) 0.53309(16) 0.0239(6) Uani 1 1 d . . .
N4 N -0.0954(2) -0.2318(2) 0.53515(16) 0.0241(6) Uani 1 1 d . . .
N5 N -0.1959(2) -0.0127(2) 0.26206(16) 0.0233(6) Uani 1 1 d . . .
N6 N -0.2733(2) -0.0911(2) 0.26299(15) 0.0236(6) Uani 1 1 d . . .
N7 N -0.3954(2) -0.2758(2) 0.25835(16) 0.0266(6) Uani 1 1 d . . .
N8 N -0.0060(2) 0.1248(2) 0.25537(16) 0.0278(6) Uani 1 1 d . . .
C1 C 0.1492(3) 0.0166(2) 0.46854(17) 0.0203(6) Uani 1 1 d . . .
C2 C 0.1906(3) -0.0267(2) 0.51531(18) 0.0222(6) Uani 1 1 d . . .
C3 C 0.3048(3) -0.0066(2) 0.5639(2) 0.0247(7) Uani 1 1 d . . .
C4 C 0.4140(3) 0.0614(3) 0.5840(2) 0.0304(8) Uani 1 1 d . . .
H4 H 0.4268 0.1121 0.5655 0.036 Uiso 1 1 calc R . .
C5 C 0.5070(3) 0.0560(3) 0.6319(3) 0.0385(9) Uani 1 1 d . A .
C6 C 0.4881(3) -0.0187(3) 0.6585(3) 0.0444(11) Uani 1 1 d . . .
H6 H 0.5512 -0.0215 0.6909 0.053 Uiso 1 1 calc R . .
C7 C 0.3768(3) -0.0908(3) 0.6381(2) 0.0367(9) Uani 1 1 d . . .
C8 C 0.3453(4) -0.1713(3) 0.6593(3) 0.0474(11) Uani 1 1 d . . .
H8 H 0.4029 -0.1803 0.6914 0.057 Uiso 1 1 calc R . .
C9 C 0.2330(4) -0.2372(3) 0.6344(3) 0.0414(10) Uani 1 1 d . B .
C10 C 0.1455(3) -0.2251(3) 0.5862(2) 0.0317(8) Uani 1 1 d . . .
H10 H 0.0683 -0.2706 0.5689 0.038 Uiso 1 1 calc R . .
C11 C 0.1730(3) -0.1472(2) 0.5646(2) 0.0256(7) Uani 1 1 d . . .
C12 C 0.1109(3) -0.1115(2) 0.51544(18) 0.0225(6) Uani 1 1 d . . .
C13 C -0.0030(3) -0.1446(2) 0.46917(18) 0.0211(6) Uani 1 1 d . . .
C14 C 0.2884(3) -0.0811(2) 0.5913(2) 0.0269(7) Uani 1 1 d . . .
C15 C 0.2295(3) 0.1050(2) 0.46547(19) 0.0222(6) Uani 1 1 d . . .
C16 C 0.3738(3) 0.2560(3) 0.5341(2) 0.0299(8) Uani 1 1 d . . .
H16 H 0.4194 0.3082 0.5812 0.036 Uiso 1 1 calc R . .
C17 C 0.3938(3) 0.2648(3) 0.4700(2) 0.0366(9) Uani 1 1 d . . .
H17 H 0.4529 0.3213 0.4735 0.044 Uiso 1 1 calc R . .
C18 C 0.3262(4) 0.1903(3) 0.4009(2) 0.0379(9) Uani 1 1 d . . .
H18 H 0.3380 0.1949 0.3560 0.046 Uiso 1 1 calc R . .
C19 C 0.2412(3) 0.1088(3) 0.3977(2) 0.0299(8) Uani 1 1 d . . .
H19 H 0.1923 0.0569 0.3506 0.036 Uiso 1 1 calc R . .
C20 C 0.6283(3) 0.1335(3) 0.6556(3) 0.0518(12) Uani 1 1 d D . .
C21A C 0.7037(6) 0.1548(5) 0.7388(3) 0.089(3) Uani 0.777(7) 1 d PDU A 1
H211 H 0.7107 0.0985 0.7427 0.133 Uiso 0.777(7) 1 calc PR A 1
H212 H 0.6691 0.1720 0.7729 0.133 Uiso 0.777(7) 1 calc PR A 1
H213 H 0.7790 0.2073 0.7538 0.133 Uiso 0.777(7) 1 calc PR A 1
C22A C 0.6770(6) 0.1000(5) 0.6034(4) 0.100(3) Uani 0.777(7) 1 d PDU A 1
H221 H 0.6707 0.0384 0.6036 0.150 Uiso 0.777(7) 1 calc PR A 1
H222 H 0.7571 0.1457 0.6212 0.150 Uiso 0.777(7) 1 calc PR A 1
H223 H 0.6352 0.0938 0.5513 0.150 Uiso 0.777(7) 1 calc PR A 1
C23A C 0.6304(5) 0.2264(4) 0.6527(4) 0.076(2) Uani 0.777(7) 1 d PDU A 1
H231 H 0.7091 0.2770 0.6765 0.113 Uiso 0.777(7) 1 calc PR A 1
H232 H 0.5875 0.2420 0.6806 0.113 Uiso 0.777(7) 1 calc PR A 1
H233 H 0.5958 0.2199 0.5993 0.113 Uiso 0.777(7) 1 calc PR A 1
C21B C 0.6874(18) 0.2204(10) 0.7279(8) 0.088(4) Uani 0.223(7) 1 d PDU A 2
H214 H 0.7637 0.2611 0.7327 0.132 Uiso 0.223(7) 1 calc PR A 2
H215 H 0.6930 0.2011 0.7725 0.132 Uiso 0.223(7) 1 calc PR A 2
H216 H 0.6437 0.2553 0.7253 0.132 Uiso 0.223(7) 1 calc PR A 2
C22B C 0.7011(17) 0.0830(15) 0.6591(14) 0.108(6) Uani 0.223(7) 1 d PDU A 2
H224 H 0.6659 0.0283 0.6115 0.162 Uiso 0.223(7) 1 calc PR A 2
H225 H 0.7070 0.0616 0.7026 0.162 Uiso 0.223(7) 1 calc PR A 2
H226 H 0.7771 0.1267 0.6655 0.162 Uiso 0.223(7) 1 calc PR A 2
C23B C 0.6232(18) 0.1660(15) 0.5871(8) 0.088(4) Uani 0.223(7) 1 d PDU A 2
H234 H 0.6981 0.2167 0.5983 0.132 Uiso 0.223(7) 1 calc PR A 2
H235 H 0.5675 0.1894 0.5778 0.132 Uiso 0.223(7) 1 calc PR A 2
H236 H 0.6009 0.1126 0.5416 0.132 Uiso 0.223(7) 1 calc PR A 2
C24 C 0.2006(4) -0.3224(3) 0.6594(3) 0.0561(13) Uani 1 1 d D . .
C25A C 0.3027(6) -0.3365(7) 0.6967(6) 0.083(3) Uani 0.574(6) 1 d PDU B 1
H251 H 0.3535 -0.2850 0.7463 0.125 Uiso 0.574(6) 1 calc PR B 1
H252 H 0.3435 -0.3366 0.6633 0.125 Uiso 0.574(6) 1 calc PR B 1
H253 H 0.2765 -0.3970 0.7044 0.125 Uiso 0.574(6) 1 calc PR B 1
C26A C 0.1394(8) -0.3182(7) 0.7107(5) 0.081(2) Uani 0.574(6) 1 d PDU B 1
H261 H 0.0675 -0.3201 0.6827 0.122 Uiso 0.574(6) 1 calc PR B 1
H262 H 0.1864 -0.2594 0.7555 0.122 Uiso 0.574(6) 1 calc PR B 1
H263 H 0.1242 -0.3724 0.7274 0.122 Uiso 0.574(6) 1 calc PR B 1
C27A C 0.1202(8) -0.4115(5) 0.5858(4) 0.088(3) Uani 0.574(6) 1 d PDU B 1
H271 H 0.0999 -0.4681 0.5994 0.131 Uiso 0.574(6) 1 calc PR B 1
H272 H 0.1587 -0.4150 0.5512 0.131 Uiso 0.574(6) 1 calc PR B 1
H273 H 0.0514 -0.4077 0.5602 0.131 Uiso 0.574(6) 1 calc PR B 1
C25B C 0.2649(10) -0.2804(8) 0.7480(4) 0.084(3) Uani 0.426(6) 1 d PDU B 2
H254 H 0.2504 -0.2287 0.7692 0.126 Uiso 0.426(6) 1 calc PR B 2
H255 H 0.3465 -0.2561 0.7616 0.126 Uiso 0.426(6) 1 calc PR B 2
H256 H 0.2384 -0.3298 0.7689 0.126 Uiso 0.426(6) 1 calc PR B 2
C26B C 0.0742(5) -0.3706(8) 0.6443(7) 0.085(3) Uani 0.426(6) 1 d PDU B 2
H264 H 0.0581 -0.4222 0.6640 0.127 Uiso 0.426(6) 1 calc PR B 2
H265 H 0.0283 -0.3960 0.5890 0.127 Uiso 0.426(6) 1 calc PR B 2
H266 H 0.0556 -0.3243 0.6701 0.127 Uiso 0.426(6) 1 calc PR B 2
C27B C 0.2323(11) -0.3958(7) 0.6285(7) 0.087(3) Uani 0.426(6) 1 d PDU B 2
H274 H 0.2040 -0.4485 0.6459 0.131 Uiso 0.426(6) 1 calc PR B 2
H275 H 0.3151 -0.3677 0.6471 0.131 Uiso 0.426(6) 1 calc PR B 2
H276 H 0.1986 -0.4190 0.5724 0.131 Uiso 0.426(6) 1 calc PR B 2
C28 C -0.0920(3) -0.2328(2) 0.46665(19) 0.0225(6) Uani 1 1 d . . .
C29 C -0.1707(3) -0.3117(3) 0.5369(2) 0.0310(8) Uani 1 1 d . . .
H29 H -0.1741 -0.3125 0.5846 0.037 Uiso 1 1 calc R . .
C30 C -0.2431(3) -0.3924(3) 0.4725(2) 0.0363(9) Uani 1 1 d . . .
H30 H -0.2951 -0.4473 0.4762 0.044 Uiso 1 1 calc R . .
C31 C -0.2390(3) -0.3923(3) 0.4028(2) 0.0349(9) Uani 1 1 d . . .
H31 H -0.2881 -0.4471 0.3579 0.042 Uiso 1 1 calc R . .
C32 C -0.1621(3) -0.3109(2) 0.3993(2) 0.0281(7) Uani 1 1 d . . .
H32 H -0.1577 -0.3087 0.3521 0.034 Uiso 1 1 calc R . .
C33 C -0.3551(3) -0.1616(2) 0.19732(18) 0.0220(6) Uani 1 1 d . . .
C34 C -0.3566(3) -0.1583(2) 0.12618(18) 0.0230(7) Uani 1 1 d . . .
C35 C -0.4233(3) -0.2285(2) 0.04692(18) 0.0241(7) Uani 1 1 d . . .
C36 C -0.5094(3) -0.3207(2) 0.0117(2) 0.0271(7) Uani 1 1 d . . .
H36 H -0.5398 -0.3534 0.0414 0.033 Uiso 1 1 calc R . .
C37 C -0.5527(3) -0.3669(2) -0.0690(2) 0.0296(8) Uani 1 1 d . C .
C38 C -0.5052(3) -0.3210(3) -0.1120(2) 0.0294(8) Uani 1 1 d . . .
H38 H -0.5342 -0.3527 -0.1657 0.035 Uiso 1 1 calc R . .
C39 C -0.4134(3) -0.2269(3) -0.07714(19) 0.0267(7) Uani 1 1 d . . .
C40 C -0.3555(3) -0.1731(3) -0.11388(19) 0.0293(8) Uani 1 1 d . . .
H40 H -0.3792 -0.1992 -0.1677 0.035 Uiso 1 1 calc R . .
C41 C -0.2650(3) -0.0831(3) -0.07290(19) 0.0276(7) Uani 1 1 d . D .
C42 C -0.2287(3) -0.0430(2) 0.00747(19) 0.0254(7) Uani 1 1 d . . .
H42 H -0.1651 0.0180 0.0356 0.030 Uiso 1 1 calc R . .
C43 C -0.2853(3) -0.0922(2) 0.04494(18) 0.0230(7) Uani 1 1 d . . .
C44 C -0.2745(3) -0.0764(2) 0.12460(18) 0.0220(6) Uani 1 1 d . . .
C45 C -0.1977(3) -0.0027(2) 0.19481(19) 0.0228(6) Uani 1 1 d . . .
C46 C -0.3765(3) -0.1838(2) 0.00178(19) 0.0242(7) Uani 1 1 d . . .
C47 C -0.4382(3) -0.2437(2) 0.20587(19) 0.0233(7) Uani 1 1 d . . .
C48 C -0.4676(3) -0.3555(3) 0.2621(2) 0.0309(8) Uani 1 1 d . . .
H48 H -0.4379 -0.3802 0.2978 0.037 Uiso 1 1 calc R . .
C49 C -0.5823(3) -0.4031(3) 0.2170(2) 0.0346(8) Uani 1 1 d . . .
H49 H -0.6301 -0.4602 0.2204 0.042 Uiso 1 1 calc R . .
C50 C -0.6264(3) -0.3660(3) 0.1666(2) 0.0336(8) Uani 1 1 d . . .
H50 H -0.7056 -0.3957 0.1364 0.040 Uiso 1 1 calc R . .
C51 C -0.5534(3) -0.2848(3) 0.1608(2) 0.0283(7) Uani 1 1 d . . .
H51 H -0.5817 -0.2579 0.1267 0.034 Uiso 1 1 calc R . .
C52 C -0.6533(3) -0.4679(2) -0.10648(18) 0.0346(9) Uani 1 1 d D . .
C53A C -0.6192(7) -0.5348(5) -0.0748(4) 0.066(2) Uani 0.574(5) 1 d PDU C 1
H531 H -0.6843 -0.5983 -0.0977 0.099 Uiso 0.574(5) 1 calc PR C 1
H532 H -0.5949 -0.5120 -0.0190 0.099 Uiso 0.574(5) 1 calc PR C 1
H533 H -0.5567 -0.5369 -0.0872 0.099 Uiso 0.574(5) 1 calc PR C 1
C54A C -0.6957(6) -0.5086(5) -0.1937(3) 0.0507(19) Uani 0.574(5) 1 d PDU C 1
H541 H -0.6322 -0.5049 -0.2075 0.076 Uiso 0.574(5) 1 calc PR C 1
H542 H -0.7282 -0.4721 -0.2163 0.076 Uiso 0.574(5) 1 calc PR C 1
H543 H -0.7540 -0.5748 -0.2133 0.076 Uiso 0.574(5) 1 calc PR C 1
C55A C -0.7513(5) -0.4665(6) -0.0875(4) 0.067(2) Uani 0.574(5) 1 d PDU C 1
H551 H -0.8168 -0.5299 -0.1127 0.101 Uiso 0.574(5) 1 calc PR C 1
H552 H -0.7718 -0.4217 -0.1056 0.101 Uiso 0.574(5) 1 calc PR C 1
H553 H -0.7285 -0.4471 -0.0319 0.101 Uiso 0.574(5) 1 calc PR C 1
C53B C -0.6902(8) -0.5084(6) -0.0494(4) 0.056(2) Uani 0.426(5) 1 d PDU C 2
H534 H -0.7493 -0.5744 -0.0765 0.084 Uiso 0.426(5) 1 calc PR C 2
H535 H -0.7201 -0.4715 -0.0245 0.084 Uiso 0.426(5) 1 calc PR C 2
H536 H -0.6248 -0.5053 -0.0107 0.084 Uiso 0.426(5) 1 calc PR C 2
C54B C -0.6213(8) -0.5332(6) -0.1516(5) 0.060(3) Uani 0.426(5) 1 d PDU C 2
H544 H -0.6866 -0.5966 -0.1782 0.091 Uiso 0.426(5) 1 calc PR C 2
H545 H -0.5578 -0.5365 -0.1165 0.091 Uiso 0.426(5) 1 calc PR C 2
H546 H -0.5989 -0.5088 -0.1893 0.091 Uiso 0.426(5) 1 calc PR C 2
C55B C -0.7536(7) -0.4653(8) -0.1615(5) 0.068(3) Uani 0.426(5) 1 d PDU C 2
H554 H -0.7302 -0.4358 -0.1966 0.102 Uiso 0.426(5) 1 calc PR C 2
H555 H -0.7797 -0.4285 -0.1323 0.102 Uiso 0.426(5) 1 calc PR C 2
H556 H -0.8154 -0.5299 -0.1908 0.102 Uiso 0.426(5) 1 calc PR C 2
C56 C -0.2020(3) -0.0251(2) -0.11307(17) 0.0323(8) Uani 1 1 d D . .
C57A C -0.2929(5) -0.0303(6) -0.1830(4) 0.052(2) Uani 0.533(6) 1 d PDU D 1
H571 H -0.3345 0.0003 -0.1657 0.077 Uiso 0.533(6) 1 calc PR D 1
H572 H -0.3458 -0.0966 -0.2154 0.077 Uiso 0.533(6) 1 calc PR D 1
H573 H -0.2565 0.0022 -0.2123 0.077 Uiso 0.533(6) 1 calc PR D 1
C58A C -0.1403(6) -0.0735(5) -0.1427(4) 0.048(2) Uani 0.533(6) 1 d PDU D 1
H581 H -0.1077 -0.0425 -0.1742 0.072 Uiso 0.533(6) 1 calc PR D 1
H582 H -0.1939 -0.1402 -0.1737 0.072 Uiso 0.533(6) 1 calc PR D 1
H583 H -0.0794 -0.0691 -0.0993 0.072 Uiso 0.533(6) 1 calc PR D 1
C59A C -0.1206(6) 0.0770(3) -0.0642(4) 0.051(2) Uani 0.533(6) 1 d PDU D 1
H591 H -0.0885 0.1097 -0.0951 0.077 Uiso 0.533(6) 1 calc PR D 1
H592 H -0.0593 0.0810 -0.0214 0.077 Uiso 0.533(6) 1 calc PR D 1
H593 H -0.1608 0.1070 -0.0443 0.077 Uiso 0.533(6) 1 calc PR D 1
C57B C -0.2541(7) -0.0670(6) -0.1999(3) 0.048(2) Uani 0.467(6) 1 d PDU D 2
H574 H -0.3292 -0.0707 -0.2194 0.072 Uiso 0.467(6) 1 calc PR D 2
H575 H -0.2615 -0.1306 -0.2168 0.072 Uiso 0.467(6) 1 calc PR D 2
H576 H -0.2052 -0.0269 -0.2196 0.072 Uiso 0.467(6) 1 calc PR D 2
C58B C -0.0794(5) -0.0103(7) -0.0850(5) 0.051(2) Uani 0.467(6) 1 d PDU D 2
H584 H -0.0384 0.0277 -0.1097 0.077 Uiso 0.467(6) 1 calc PR D 2
H585 H -0.0805 -0.0718 -0.0981 0.077 Uiso 0.467(6) 1 calc PR D 2
H586 H -0.0413 0.0227 -0.0293 0.077 Uiso 0.467(6) 1 calc PR D 2
C59B C -0.1934(8) 0.0737(4) -0.0886(5) 0.054(3) Uani 0.467(6) 1 d PDU D 2
H594 H -0.1433 0.1083 -0.0341 0.080 Uiso 0.467(6) 1 calc PR D 2
H595 H -0.2690 0.0675 -0.0971 0.080 Uiso 0.467(6) 1 calc PR D 2
H596 H -0.1625 0.1082 -0.1189 0.080 Uiso 0.467(6) 1 calc PR D 2
C60 C -0.1109(3) 0.0893(2) 0.20125(18) 0.0234(7) Uani 1 1 d . . .
C61 C 0.0755(3) 0.2049(3) 0.2583(2) 0.0361(9) Uani 1 1 d . . .
H61 H 0.1506 0.2293 0.2950 0.043 Uiso 1 1 calc R . .
C62 C 0.0557(4) 0.2534(3) 0.2107(2) 0.0379(9) Uani 1 1 d . . .
H62 H 0.1161 0.3089 0.2141 0.046 Uiso 1 1 calc R . .
C63 C -0.0534(3) 0.2196(3) 0.1581(2) 0.0343(8) Uani 1 1 d . . .
H63 H -0.0702 0.2530 0.1262 0.041 Uiso 1 1 calc R . .
C64 C -0.1383(3) 0.1359(2) 0.1528(2) 0.0280(7) Uani 1 1 d . . .
H64 H -0.2140 0.1107 0.1166 0.034 Uiso 1 1 calc R . .
P1 P 0.42215(8) 0.40732(7) 0.32473(6) 0.0305(2) Uani 1 1 d . . .
F1 F 0.5080(2) 0.43425(19) 0.28380(15) 0.0521(7) Uani 1 1 d . . .
F2 F 0.3361(2) 0.38060(17) 0.36552(15) 0.0452(6) Uani 1 1 d . . .
F3 F 0.3839(3) 0.29762(17) 0.28636(16) 0.0615(8) Uani 1 1 d . . .
F4 F 0.4611(2) 0.51663(17) 0.36316(16) 0.0525(7) Uani 1 1 d . . .
F5 F 0.3247(2) 0.3994(2) 0.25268(16) 0.0649(9) Uani 1 1 d . . .
F6 F 0.5193(2) 0.4142(2) 0.39623(15) 0.0522(7) Uani 1 1 d . . .
P2 P 0.04907(9) 0.19321(7) 0.78435(6) 0.0356(2) Uani 1 1 d . . .
F7 F 0.1532(4) 0.2235(4) 0.7624(3) 0.136(2) Uani 1 1 d . . .
F8 F -0.0554(4) 0.1651(4) 0.8052(3) 0.1159(16) Uani 1 1 d . . .
F9 F 0.0292(5) 0.0910(3) 0.7531(3) 0.1293(19) Uani 1 1 d . . .
F10 F 0.0677(4) 0.2974(3) 0.8119(3) 0.1250(18) Uani 1 1 d . . .
F11 F -0.0262(4) 0.1800(4) 0.7012(2) 0.1136(17) Uani 1 1 d . . .
F12 F 0.1267(5) 0.2085(5) 0.8649(2) 0.161(3) Uani 1 1 d . . .
N9 N 0.7899(7) 0.2883(6) 0.9697(5) 0.120(3) Uani 1 1 d . . .
C65 C 0.8544(7) 0.3246(6) 0.9462(4) 0.088(2) Uani 1 1 d . . .
C66 C 0.9348(7) 0.3702(6) 0.9159(4) 0.098(2) Uani 1 1 d . . .
H661 H 0.9034 0.3986 0.8823 0.147 Uiso 1 1 calc R . .
H662 H 0.9495 0.3233 0.8867 0.147 Uiso 1 1 calc R . .
H663 H 1.0059 0.4196 0.9583 0.147 Uiso 1 1 calc R . .
N10 N 0.1274(5) 0.4148(4) 0.0906(3) 0.0803(15) Uani 1 1 d . . .
C67 C 0.1622(5) 0.3658(4) 0.0730(3) 0.0588(13) Uani 1 1 d . . .
C68 C 0.2086(8) 0.3053(6) 0.0512(4) 0.101(3) Uani 1 1 d . . .
H681 H 0.1697 0.2706 -0.0043 0.152 Uiso 1 1 calc R . .
H682 H 0.1980 0.2605 0.0779 0.152 Uiso 1 1 calc R . .
H683 H 0.2897 0.3436 0.0650 0.152 Uiso 1 1 calc R . .
C69A C 0.8019(9) 0.4060(10) 0.5871(5) 0.074(2) Uani 0.472(9) 1 d PGU E 1
H69A H 0.7561 0.3924 0.5354 0.089 Uiso 0.472(9) 1 calc PR E 1
C70A C 0.8774(12) 0.3696(7) 0.6030(7) 0.073(2) Uani 0.472(9) 1 d PGU E 1
H70A H 0.8832 0.3310 0.5623 0.087 Uiso 0.472(9) 1 calc PR E 1
C71A C 0.9443(9) 0.3895(9) 0.6785(10) 0.069(2) Uani 0.472(9) 1 d PGU E 1
H71A H 0.9959 0.3646 0.6894 0.082 Uiso 0.472(9) 1 calc PR E 1
C72A C 0.9357(8) 0.4460(9) 0.7381(5) 0.071(3) Uani 0.472(9) 1 d PGU E 1
H72A H 0.9814 0.4596 0.7898 0.085 Uiso 0.472(9) 1 calc PR E 1
C73A C 0.8602(12) 0.4824(7) 0.7222(7) 0.073(2) Uani 0.472(9) 1 d PGU E 1
H73A H 0.8543 0.5210 0.7629 0.088 Uiso 0.472(9) 1 calc PR E 1
C74A C 0.7933(9) 0.4625(9) 0.6466(9) 0.074(2) Uani 0.472(9) 1 d PGU E 1
H74A H 0.7417 0.4874 0.6357 0.089 Uiso 0.472(9) 1 calc PR E 1
C69B C 0.7787(7) 0.4247(8) 0.6020(7) 0.077(2) Uani 0.528(9) 1 d PGU E 2
H69B H 0.7214 0.4288 0.5646 0.093 Uiso 0.528(9) 1 calc PR E 2
C70B C 0.8231(10) 0.3660(7) 0.5795(4) 0.074(2) Uani 0.528(9) 1 d PGU E 2
H70B H 0.7962 0.3299 0.5268 0.089 Uiso 0.528(9) 1 calc PR E 2
C71B C 0.9069(9) 0.3600(6) 0.6341(8) 0.070(2) Uani 0.528(9) 1 d PGU E 2
H71B H 0.9372 0.3198 0.6188 0.083 Uiso 0.528(9) 1 calc PR E 2
C72B C 0.9462(7) 0.4128(8) 0.7112(7) 0.069(2) Uani 0.528(9) 1 d PGU E 2
H72B H 1.0035 0.4087 0.7485 0.083 Uiso 0.528(9) 1 calc PR E 2
C73B C 0.9018(10) 0.4715(7) 0.7337(4) 0.072(2) Uani 0.528(9) 1 d PGU E 2
H73B H 0.9287 0.5076 0.7863 0.087 Uiso 0.528(9) 1 calc PR E 2
C74B C 0.8180(9) 0.4775(6) 0.6790(8) 0.075(2) Uani 0.528(9) 1 d PGU E 2
H74B H 0.7877 0.5176 0.6944 0.090 Uiso 0.528(9) 1 calc PR E 2
C75 C 0.4537(9) -0.0564(11) 0.0375(9) 0.116(3) Uani 1 1 d . . .
H75 H 0.4216 -0.0954 0.0631 0.140 Uiso 1 1 calc R . .
C76 C 0.4366(7) -0.0950(8) -0.0373(9) 0.120(3) Uani 1 1 d . . .
H76 H 0.3926 -0.1615 -0.0635 0.144 Uiso 1 1 calc R . .
C77 C 0.4813(10) -0.0402(13) -0.0747(7) 0.126(4) Uani 1 1 d . . .
H77 H 0.4677 -0.0684 -0.1265 0.151 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.317(3) . ?
Ag1 N7 2.330(3) . ?
Ag1 N6 2.425(3) . ?
Ag1 N3 2.496(3) 2_556 ?
Ag2 N5 2.371(3) . ?
Ag2 N2 2.376(3) . ?
Ag2 N8 2.381(3) . ?
Ag2 N4 2.450(3) 2_556 ?
N1 C13 1.340(4) . ?
N1 N2 1.349(4) . ?
N2 C1 1.334(4) . ?
N3 C15 1.342(4) . ?
N3 C16 1.345(4) . ?
N4 C29 1.346(4) . ?
N4 C28 1.349(4) . ?
N5 N6 1.335(4) . ?
N5 C45 1.353(4) . ?
N6 C33 1.348(4) . ?
N7 C47 1.343(4) . ?
N7 C48 1.344(4) . ?
N8 C60 1.343(4) . ?
N8 C61 1.347(5) . ?
C1 C2 1.399(5) . ?
C1 C15 1.484(4) . ?
C2 C12 1.412(4) . ?
C2 C3 1.466(5) . ?
C3 C4 1.377(5) . ?
C3 C14 1.402(5) . ?
C4 C5 1.412(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(6) . ?
C5 C20 1.536(5) . ?
C6 C7 1.420(6) . ?
C6 H6 0.9500 . ?
C7 C14 1.395(5) . ?
C7 C8 1.414(6) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(5) . ?
C9 C24 1.526(6) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C14 1.410(5) . ?
C11 C12 1.471(5) . ?
C12 C13 1.396(5) . ?
C13 C28 1.485(4) . ?
C15 C19 1.391(5) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22A 1.497(4) . ?
C20 C21B 1.515(5) . ?
C20 C23A 1.526(4) . ?
C20 C22B 1.531(5) . ?
C20 C23B 1.534(5) . ?
C20 C21A 1.541(4) . ?
C21A H211 0.9800 . ?
C21A H212 0.9800 . ?
C21A H213 0.9800 . ?
C22A H221 0.9800 . ?
C22A H222 0.9800 . ?
C22A H223 0.9800 . ?
C23A H231 0.9800 . ?
C23A H232 0.9800 . ?
C23A H233 0.9800 . ?
C21B H214 0.9800 . ?
C21B H215 0.9800 . ?
C21B H216 0.9800 . ?
C22B H224 0.9800 . ?
C22B H225 0.9800 . ?
C22B H226 0.9800 . ?
C23B H234 0.9800 . ?
C23B H235 0.9800 . ?
C23B H236 0.9800 . ?
C24 C26A 1.495(4) . ?
C24 C27B 1.502(4) . ?
C24 C25A 1.529(4) . ?
C24 C26B 1.536(4) . ?
C24 C27A 1.551(4) . ?
C24 C25B 1.552(4) . ?
C25A H251 0.9800 . ?
C25A H252 0.9800 . ?
C25A H253 0.9800 . ?
C26A H261 0.9800 . ?
C26A H262 0.9800 . ?
C26A H263 0.9800 . ?
C27A H271 0.9800 . ?
C27A H272 0.9800 . ?
C27A H273 0.9800 . ?
C25B H254 0.9800 . ?
C25B H255 0.9800 . ?
C25B H256 0.9800 . ?
C26B H264 0.9800 . ?
C26B H265 0.9800 . ?
C26B H266 0.9800 . ?
C27B H274 0.9800 . ?
C27B H275 0.9800 . ?
C27B H276 0.9800 . ?
C28 C32 1.388(5) . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.396(4) . ?
C33 C47 1.484(4) . ?
C34 C44 1.407(4) . ?
C34 C35 1.482(4) . ?
C35 C36 1.380(5) . ?
C35 C46 1.407(5) . ?
C36 C37 1.424(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C37 C52 1.542(5) . ?
C38 C39 1.427(5) . ?
C38 H38 0.9500 . ?
C39 C46 1.396(5) . ?
C39 C40 1.415(5) . ?
C40 C41 1.384(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.418(5) . ?
C41 C56 1.538(5) . ?
C42 C43 1.380(5) . ?
C42 H42 0.9500 . ?
C43 C46 1.408(5) . ?
C43 C44 1.475(4) . ?
C44 C45 1.402(4) . ?
C45 C60 1.482(4) . ?
C47 C51 1.388(5) . ?
C48 C49 1.378(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C54B 1.520(4) . ?
C52 C55A 1.521(4) . ?
C52 C55B 1.522(4) . ?
C52 C53A 1.525(4) . ?
C52 C53B 1.526(4) . ?
C52 C54A 1.530(4) . ?
C53A H531 0.9800 . ?
C53A H532 0.9800 . ?
C53A H533 0.9800 . ?
C54A H541 0.9800 . ?
C54A H542 0.9800 . ?
C54A H543 0.9800 . ?
C55A H551 0.9800 . ?
C55A H552 0.9800 . ?
C55A H553 0.9800 . ?
C53B H534 0.9800 . ?
C53B H535 0.9800 . ?
C53B H536 0.9800 . ?
C54B H544 0.9800 . ?
C54B H545 0.9800 . ?
C54B H546 0.9800 . ?
C55B H554 0.9800 . ?
C55B H555 0.9800 . ?
C55B H556 0.9800 . ?
C56 C59A 1.504(4) . ?
C56 C57B 1.516(4) . ?
C56 C58A 1.521(4) . ?
C56 C59B 1.535(4) . ?
C56 C57A 1.535(4) . ?
C56 C58B 1.540(4) . ?
C57A H571 0.9800 . ?
C57A H572 0.9800 . ?
C57A H573 0.9800 . ?
C58A H581 0.9800 . ?
C58A H582 0.9800 . ?
C58A H583 0.9800 . ?
C59A H591 0.9800 . ?
C59A H592 0.9800 . ?
C59A H593 0.9800 . ?
C57B H574 0.9800 . ?
C57B H575 0.9800 . ?
C57B H576 0.9800 . ?
C58B H584 0.9800 . ?
C58B H585 0.9800 . ?
C58B H586 0.9800 . ?
C59B H594 0.9800 . ?
C59B H595 0.9800 . ?
C59B H596 0.9800 . ?
C60 C64 1.396(5) . ?
C61 C62 1.381(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.378(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
P1 F4 1.590(3) . ?
P1 F6 1.592(3) . ?
P1 F5 1.594(3) . ?
P1 F3 1.598(3) . ?
P1 F2 1.599(2) . ?
P1 F1 1.600(3) . ?
P2 F12 1.537(4) . ?
P2 F9 1.542(4) . ?
P2 F8 1.551(4) . ?
P2 F7 1.559(4) . ?
P2 F10 1.571(4) . ?
P2 F11 1.579(4) . ?
N9 C65 1.146(11) . ?
C65 C66 1.447(12) . ?
C66 H661 0.9800 . ?
C66 H662 0.9800 . ?
C66 H663 0.9800 . ?
N10 C67 1.128(7) . ?
C67 C68 1.430(9) . ?
C68 H681 0.9800 . ?
C68 H682 0.9800 . ?
C68 H683 0.9800 . ?
C69A C70A 1.3900 . ?
C69A C74A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C74A H74A 0.9500 . ?
C69B C70B 1.3900 . ?
C69B C74B 1.3900 . ?
C69B H69B 0.9500 . ?
C70B C71B 1.3900 . ?
C70B H70B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B H71B 0.9500 . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.3900 . ?
C73B H73B 0.9500 . ?
C74B H74B 0.9500 . ?
C75 C76 1.375(14) . ?
C75 C77 1.380(14) 2_655 ?
C75 H75 0.9500 . ?
C76 C77 1.355(14) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N7 145.30(10) . . ?
N1 Ag1 N6 112.31(9) . . ?
N7 Ag1 N6 72.75(10) . . ?
N1 Ag1 N3 99.74(9) . 2_556 ?
N7 Ag1 N3 98.54(9) . 2_556 ?
N6 Ag1 N3 134.79(9) . 2_556 ?
N5 Ag2 N2 111.22(9) . . ?
N5 Ag2 N8 72.45(10) . . ?
N2 Ag2 N8 142.10(10) . . ?
N5 Ag2 N4 135.81(10) . 2_556 ?
N2 Ag2 N4 101.35(9) . 2_556 ?
N8 Ag2 N4 99.44(10) . 2_556 ?
C13 N1 N2 120.2(3) . . ?
C13 N1 Ag1 118.2(2) . . ?
N2 N1 Ag1 121.4(2) . . ?
C1 N2 N1 120.1(3) . . ?
C1 N2 Ag2 115.8(2) . . ?
N1 N2 Ag2 123.8(2) . . ?
C15 N3 C16 116.8(3) . . ?
C15 N3 Ag1 115.5(2) . 2_556 ?
C16 N3 Ag1 127.1(2) . 2_556 ?
C29 N4 C28 117.1(3) . . ?
C29 N4 Ag2 126.0(2) . 2_556 ?
C28 N4 Ag2 115.8(2) . 2_556 ?
N6 N5 C45 120.5(3) . . ?
N6 N5 Ag2 121.5(2) . . ?
C45 N5 Ag2 112.1(2) . . ?
N5 N6 C33 121.0(3) . . ?
N5 N6 Ag1 122.4(2) . . ?
C33 N6 Ag1 109.4(2) . . ?
C47 N7 C48 117.5(3) . . ?
C47 N7 Ag1 112.5(2) . . ?
C48 N7 Ag1 124.6(2) . . ?
C60 N8 C61 117.5(3) . . ?
C60 N8 Ag2 111.3(2) . . ?
C61 N8 Ag2 125.6(2) . . ?
N2 C1 C2 122.5(3) . . ?
N2 C1 C15 117.8(3) . . ?
C2 C1 C15 119.6(3) . . ?
C1 C2 C12 117.5(3) . . ?
C1 C2 C3 133.7(3) . . ?
C12 C2 C3 108.7(3) . . ?
C4 C3 C14 118.8(3) . . ?
C4 C3 C2 136.0(3) . . ?
C14 C3 C2 105.1(3) . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C20 120.3(4) . . ?
C4 C5 C20 119.8(4) . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C14 C7 C8 116.4(4) . . ?
C14 C7 C6 116.0(4) . . ?
C8 C7 C6 127.6(4) . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 C24 121.0(4) . . ?
C10 C9 C24 119.0(4) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C14 118.6(3) . . ?
C10 C11 C12 136.4(3) . . ?
C14 C11 C12 104.9(3) . . ?
C13 C12 C2 117.0(3) . . ?
C13 C12 C11 134.6(3) . . ?
C2 C12 C11 108.3(3) . . ?
N1 C13 C12 122.7(3) . . ?
N1 C13 C28 117.1(3) . . ?
C12 C13 C28 120.3(3) . . ?
C7 C14 C3 123.7(3) . . ?
C7 C14 C11 123.3(3) . . ?
C3 C14 C11 112.9(3) . . ?
N3 C15 C19 123.8(3) . . ?
N3 C15 C1 114.9(3) . . ?
C19 C15 C1 121.2(3) . . ?
N3 C16 C17 123.3(3) . . ?
N3 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C15 117.9(3) . . ?
C18 C19 H19 121.0 . . ?
C15 C19 H19 121.0 . . ?
C22A C20 C23A 110.7(3) . . ?
C21B C20 C22B 108.5(4) . . ?
C21B C20 C23B 108.3(4) . . ?
C22B C20 C23B 107.0(4) . . ?
C22A C20 C5 108.6(4) . . ?
C21B C20 C5 122.0(9) . . ?
C23A C20 C5 111.4(4) . . ?
C22B C20 C5 105.6(9) . . ?
C23B C20 C5 104.5(8) . . ?
C22A C20 C21A 109.0(3) . . ?
C23A C20 C21A 106.3(3) . . ?
C5 C20 C21A 110.9(4) . . ?
C20 C21A H211 109.5 . . ?
C20 C21A H212 109.5 . . ?
C20 C21A H213 109.5 . . ?
C20 C22A H221 109.5 . . ?
C20 C22A H222 109.5 . . ?
C20 C22A H223 109.5 . . ?
C20 C23A H231 109.5 . . ?
C20 C23A H232 109.5 . . ?
C20 C23A H233 109.5 . . ?
C20 C21B H214 109.5 . . ?
C20 C21B H215 109.5 . . ?
H214 C21B H215 109.5 . . ?
C20 C21B H216 109.5 . . ?
H214 C21B H216 109.5 . . ?
H215 C21B H216 109.5 . . ?
C20 C22B H224 109.5 . . ?
C20 C22B H225 109.5 . . ?
H224 C22B H225 109.5 . . ?
C20 C22B H226 109.5 . . ?
H224 C22B H226 109.5 . . ?
H225 C22B H226 109.5 . . ?
C20 C23B H234 109.5 . . ?
C20 C23B H235 109.5 . . ?
H234 C23B H235 109.5 . . ?
C20 C23B H236 109.5 . . ?
H234 C23B H236 109.5 . . ?
H235 C23B H236 109.5 . . ?
C26A C24 C9 112.5(5) . . ?
C27B C24 C9 116.5(6) . . ?
C26A C24 C25A 110.6(3) . . ?
C9 C24 C25A 112.3(4) . . ?
C27B C24 C26B 109.3(4) . . ?
C9 C24 C26B 112.2(5) . . ?
C26A C24 C27A 108.3(3) . . ?
C9 C24 C27A 107.1(4) . . ?
C25A C24 C27A 105.6(3) . . ?
C27B C24 C25B 107.9(4) . . ?
C9 C24 C25B 104.9(5) . . ?
C26B C24 C25B 105.2(3) . . ?
C24 C25A H251 109.5 . . ?
C24 C25A H252 109.5 . . ?
C24 C25A H253 109.5 . . ?
C24 C26A H261 109.5 . . ?
C24 C26A H262 109.5 . . ?
C24 C26A H263 109.5 . . ?
C24 C27A H271 109.5 . . ?
C24 C27A H272 109.5 . . ?
C24 C27A H273 109.5 . . ?
C24 C25B H254 109.5 . . ?
C24 C25B H255 109.5 . . ?
H254 C25B H255 109.5 . . ?
C24 C25B H256 109.5 . . ?
H254 C25B H256 109.5 . . ?
H255 C25B H256 109.5 . . ?
C24 C26B H264 109.5 . . ?
C24 C26B H265 109.5 . . ?
H264 C26B H265 109.5 . . ?
C24 C26B H266 109.5 . . ?
H264 C26B H266 109.5 . . ?
H265 C26B H266 109.5 . . ?
C24 C27B H274 109.5 . . ?
C24 C27B H275 109.5 . . ?
H274 C27B H275 109.5 . . ?
C24 C27B H276 109.5 . . ?
H274 C27B H276 109.5 . . ?
H275 C27B H276 109.5 . . ?
N4 C28 C32 123.3(3) . . ?
N4 C28 C13 114.6(3) . . ?
C32 C28 C13 122.0(3) . . ?
N4 C29 C30 123.1(3) . . ?
N4 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 119.0(3) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C28 C32 C31 118.3(3) . . ?
C28 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
N6 C33 C34 121.1(3) . . ?
N6 C33 C47 116.0(3) . . ?
C34 C33 C47 122.8(3) . . ?
C33 C34 C44 118.1(3) . . ?
C33 C34 C35 133.3(3) . . ?
C44 C34 C35 108.3(3) . . ?
C36 C35 C46 118.4(3) . . ?
C36 C35 C34 136.6(3) . . ?
C46 C35 C34 105.0(3) . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 C52 121.6(3) . . ?
C36 C37 C52 118.4(3) . . ?
C37 C38 C39 121.3(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C46 C39 C40 116.7(3) . . ?
C46 C39 C38 116.3(3) . . ?
C40 C39 C38 127.0(3) . . ?
C41 C40 C39 121.3(3) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 C56 121.1(3) . . ?
C42 C41 C56 118.8(3) . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C46 118.3(3) . . ?
C42 C43 C44 136.6(3) . . ?
C46 C43 C44 105.0(3) . . ?
C45 C44 C34 117.6(3) . . ?
C45 C44 C43 133.6(3) . . ?
C34 C44 C43 108.7(3) . . ?
N5 C45 C44 121.3(3) . . ?
N5 C45 C60 115.4(3) . . ?
C44 C45 C60 123.3(3) . . ?
C39 C46 C35 123.7(3) . . ?
C39 C46 C43 123.3(3) . . ?
C35 C46 C43 113.0(3) . . ?
N7 C47 C51 122.7(3) . . ?
N7 C47 C33 116.3(3) . . ?
C51 C47 C33 121.0(3) . . ?
N7 C48 C49 123.3(3) . . ?
N7 C48 H48 118.3 . . ?
C49 C48 H48 118.3 . . ?
C48 C49 C50 118.6(3) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C49 C50 C51 119.1(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C50 C51 C47 118.6(3) . . ?
C50 C51 H51 120.7 . . ?
C47 C51 H51 120.7 . . ?
C54B C52 C55B 108.9(3) . . ?
C55A C52 C53A 108.7(3) . . ?
C54B C52 C53B 108.6(3) . . ?
C55B C52 C53B 108.2(3) . . ?
C55A C52 C54A 108.0(3) . . ?
C53A C52 C54A 107.6(3) . . ?
C54B C52 C37 109.2(4) . . ?
C55A C52 C37 108.8(4) . . ?
C55B C52 C37 108.0(5) . . ?
C53A C52 C37 110.0(4) . . ?
C53B C52 C37 113.9(4) . . ?
C54A C52 C37 113.7(4) . . ?
C52 C53A H531 109.5 . . ?
C52 C53A H532 109.5 . . ?
C52 C53A H533 109.5 . . ?
C52 C54A H541 109.5 . . ?
C52 C54A H542 109.5 . . ?
C52 C54A H543 109.5 . . ?
C52 C55A H551 109.5 . . ?
C52 C55A H552 109.5 . . ?
C52 C55A H553 109.5 . . ?
C52 C53B H534 109.5 . . ?
C52 C53B H535 109.5 . . ?
H534 C53B H535 109.5 . . ?
C52 C53B H536 109.5 . . ?
H534 C53B H536 109.5 . . ?
H535 C53B H536 109.5 . . ?
C52 C54B H544 109.5 . . ?
C52 C54B H545 109.5 . . ?
H544 C54B H545 109.5 . . ?
C52 C54B H546 109.5 . . ?
H544 C54B H546 109.5 . . ?
H545 C54B H546 109.5 . . ?
C52 C55B H554 109.5 . . ?
C52 C55B H555 109.5 . . ?
H554 C55B H555 109.5 . . ?
C52 C55B H556 109.5 . . ?
H554 C55B H556 109.5 . . ?
H555 C55B H556 109.5 . . ?
C59A C56 C58A 110.2(3) . . ?
C57B C56 C59B 108.2(3) . . ?
C59A C56 C57A 109.0(3) . . ?
C58A C56 C57A 107.5(3) . . ?
C59A C56 C41 114.9(4) . . ?
C57B C56 C41 116.0(4) . . ?
C58A C56 C41 108.1(4) . . ?
C59B C56 C41 109.0(4) . . ?
C57A C56 C41 106.8(4) . . ?
C57B C56 C58B 107.9(3) . . ?
C59B C56 C58B 106.4(3) . . ?
C41 C56 C58B 109.1(4) . . ?
C56 C57A H571 109.5 . . ?
C56 C57A H572 109.5 . . ?
C56 C57A H573 109.5 . . ?
C56 C58A H581 109.5 . . ?
C56 C58A H582 109.5 . . ?
C56 C58A H583 109.5 . . ?
C56 C59A H591 109.5 . . ?
C56 C59A H592 109.5 . . ?
C56 C59A H593 109.5 . . ?
C56 C57B H574 109.5 . . ?
C56 C57B H575 109.5 . . ?
H574 C57B H575 109.5 . . ?
C56 C57B H576 109.5 . . ?
H574 C57B H576 109.5 . . ?
H575 C57B H576 109.5 . . ?
C56 C58B H584 109.5 . . ?
C56 C58B H585 109.5 . . ?
H584 C58B H585 109.5 . . ?
C56 C58B H586 109.5 . . ?
H584 C58B H586 109.5 . . ?
H585 C58B H586 109.5 . . ?
C56 C59B H594 109.5 . . ?
C56 C59B H595 109.5 . . ?
H594 C59B H595 109.5 . . ?
C56 C59B H596 109.5 . . ?
H594 C59B H596 109.5 . . ?
H595 C59B H596 109.5 . . ?
N8 C60 C64 122.2(3) . . ?
N8 C60 C45 117.0(3) . . ?
C64 C60 C45 120.8(3) . . ?
N8 C61 C62 123.5(4) . . ?
N8 C61 H61 118.2 . . ?
C62 C61 H61 118.2 . . ?
C63 C62 C61 118.7(3) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 118.7(4) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C60 119.1(3) . . ?
C63 C64 H64 120.4 . . ?
C60 C64 H64 120.4 . . ?
F4 P1 F6 90.31(16) . . ?
F4 P1 F5 90.26(17) . . ?
F6 P1 F5 179.41(19) . . ?
F4 P1 F3 179.6(2) . . ?
F6 P1 F3 89.36(17) . . ?
F5 P1 F3 90.07(18) . . ?
F4 P1 F2 90.69(14) . . ?
F6 P1 F2 90.07(14) . . ?
F5 P1 F2 90.05(15) . . ?
F3 P1 F2 89.54(14) . . ?
F4 P1 F1 89.19(14) . . ?
F6 P1 F1 90.10(15) . . ?
F5 P1 F1 89.79(16) . . ?
F3 P1 F1 90.59(15) . . ?
F2 P1 F1 179.79(17) . . ?
F12 P2 F9 91.5(3) . . ?
F12 P2 F8 91.5(3) . . ?
F9 P2 F8 94.5(3) . . ?
F12 P2 F7 89.6(3) . . ?
F9 P2 F7 86.7(3) . . ?
F8 P2 F7 178.3(3) . . ?
F12 P2 F10 91.2(3) . . ?
F9 P2 F10 177.0(3) . . ?
F8 P2 F10 86.6(3) . . ?
F7 P2 F10 92.1(3) . . ?
F12 P2 F11 177.7(4) . . ?
F9 P2 F11 89.1(3) . . ?
F8 P2 F11 90.7(3) . . ?
F7 P2 F11 88.2(3) . . ?
F10 P2 F11 88.1(3) . . ?
N9 C65 C66 179.4(8) . . ?
C65 C66 H661 109.5 . . ?
C65 C66 H662 109.5 . . ?
H661 C66 H662 109.5 . . ?
C65 C66 H663 109.5 . . ?
H661 C66 H663 109.5 . . ?
H662 C66 H663 109.5 . . ?
N10 C67 C68 178.8(7) . . ?
C67 C68 H681 109.5 . . ?
C67 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C67 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C70A C69A C74A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C74A C69A H69A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C73A C74A C69A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C69A C74A H74A 120.0 . . ?
C70B C69B C74B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C74B C69B H69B 120.0 . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C72B C73B C74B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B C69B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C69B C74B H74B 120.0 . . ?
C76 C75 C77 118.4(11) . 2_655 ?
C76 C75 H75 120.8 . . ?
C77 C75 H75 120.8 2_655 . ?
C77 C76 C75 121.4(11) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C75 120.2(12) . 2_655 ?
C76 C77 H77 119.9 . . ?
C75 C77 H77 119.9 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Ag1 N1 C13 -73.6(3) . . . . ?
N6 Ag1 N1 C13 -165.3(2) . . . . ?
N3 Ag1 N1 C13 47.3(2) 2_556 . . . ?
N7 Ag1 N1 N2 111.6(2) . . . . ?
N6 Ag1 N1 N2 19.9(2) . . . . ?
N3 Ag1 N1 N2 -127.5(2) 2_556 . . . ?
C13 N1 N2 C1 -0.3(4) . . . . ?
Ag1 N1 N2 C1 174.4(2) . . . . ?
C13 N1 N2 Ag2 -173.9(2) . . . . ?
Ag1 N1 N2 Ag2 0.7(3) . . . . ?
N5 Ag2 N2 C1 163.5(2) . . . . ?
N8 Ag2 N2 C1 75.1(3) . . . . ?
N4 Ag2 N2 C1 -46.9(2) 2_556 . . . ?
N5 Ag2 N2 N1 -22.5(3) . . . . ?
N8 Ag2 N2 N1 -110.9(2) . . . . ?
N4 Ag2 N2 N1 127.1(2) 2_556 . . . ?
N2 Ag2 N5 N6 23.8(3) . . . . ?
N8 Ag2 N5 N6 163.7(3) . . . . ?
N4 Ag2 N5 N6 -110.8(2) 2_556 . . . ?
N2 Ag2 N5 C45 -129.1(2) . . . . ?
N8 Ag2 N5 C45 10.8(2) . . . . ?
N4 Ag2 N5 C45 96.3(2) 2_556 . . . ?
C45 N5 N6 C33 -0.3(5) . . . . ?
Ag2 N5 N6 C33 -151.0(2) . . . . ?
C45 N5 N6 Ag1 146.8(2) . . . . ?
Ag2 N5 N6 Ag1 -3.9(3) . . . . ?
N1 Ag1 N6 N5 -18.3(3) . . . . ?
N7 Ag1 N6 N5 -161.7(3) . . . . ?
N3 Ag1 N6 N5 113.4(2) 2_556 . . . ?
N1 Ag1 N6 C33 132.2(2) . . . . ?
N7 Ag1 N6 C33 -11.3(2) . . . . ?
N3 Ag1 N6 C33 -96.1(2) 2_556 . . . ?
N1 Ag1 N7 C47 -115.2(2) . . . . ?
N6 Ag1 N7 C47 -10.7(2) . . . . ?
N3 Ag1 N7 C47 123.6(2) 2_556 . . . ?
N1 Ag1 N7 C48 91.7(3) . . . . ?
N6 Ag1 N7 C48 -163.8(3) . . . . ?
N3 Ag1 N7 C48 -29.4(3) 2_556 . . . ?
N5 Ag2 N8 C60 10.1(2) . . . . ?
N2 Ag2 N8 C60 112.4(2) . . . . ?
N4 Ag2 N8 C60 -125.1(2) 2_556 . . . ?
N5 Ag2 N8 C61 162.8(3) . . . . ?
N2 Ag2 N8 C61 -95.0(3) . . . . ?
N4 Ag2 N8 C61 27.6(3) 2_556 . . . ?
N1 N2 C1 C2 -0.3(5) . . . . ?
Ag2 N2 C1 C2 173.9(2) . . . . ?
N1 N2 C1 C15 179.5(3) . . . . ?
Ag2 N2 C1 C15 -6.3(4) . . . . ?
N2 C1 C2 C12 0.6(5) . . . . ?
C15 C1 C2 C12 -179.1(3) . . . . ?
N2 C1 C2 C3 176.3(3) . . . . ?
C15 C1 C2 C3 -3.5(6) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C12 C2 C3 C4 177.3(4) . . . . ?
C1 C2 C3 C14 -175.8(4) . . . . ?
C12 C2 C3 C14 0.1(4) . . . . ?
C14 C3 C4 C5 -0.6(6) . . . . ?
C2 C3 C4 C5 -177.6(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C20 -178.5(4) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C20 C5 C6 C7 179.3(4) . . . . ?
C5 C6 C7 C14 -1.0(7) . . . . ?
C5 C6 C7 C8 178.4(5) . . . . ?
C14 C7 C8 C9 0.4(7) . . . . ?
C6 C7 C8 C9 -179.0(5) . . . . ?
C7 C8 C9 C10 0.1(8) . . . . ?
C7 C8 C9 C24 -178.5(4) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C24 C9 C10 C11 178.3(4) . . . . ?
C9 C10 C11 C14 0.0(6) . . . . ?
C9 C10 C11 C12 177.7(4) . . . . ?
C1 C2 C12 C13 -0.5(5) . . . . ?
C3 C2 C12 C13 -177.1(3) . . . . ?
C1 C2 C12 C11 176.8(3) . . . . ?
C3 C2 C12 C11 0.1(4) . . . . ?
C10 C11 C12 C13 -1.6(7) . . . . ?
C14 C11 C12 C13 176.3(4) . . . . ?
C10 C11 C12 C2 -178.2(4) . . . . ?
C14 C11 C12 C2 -0.3(4) . . . . ?
N2 N1 C13 C12 0.4(5) . . . . ?
Ag1 N1 C13 C12 -174.5(2) . . . . ?
N2 N1 C13 C28 179.9(3) . . . . ?
Ag1 N1 C13 C28 5.0(4) . . . . ?
C2 C12 C13 N1 0.0(5) . . . . ?
C11 C12 C13 N1 -176.4(3) . . . . ?
C2 C12 C13 C28 -179.5(3) . . . . ?
C11 C12 C13 C28 4.1(6) . . . . ?
C8 C7 C14 C3 -178.7(4) . . . . ?
C6 C7 C14 C3 0.8(6) . . . . ?
C8 C7 C14 C11 -0.8(6) . . . . ?
C6 C7 C14 C11 178.7(4) . . . . ?
C4 C3 C14 C7 0.0(6) . . . . ?
C2 C3 C14 C7 177.8(4) . . . . ?
C4 C3 C14 C11 -178.1(3) . . . . ?
C2 C3 C14 C11 -0.3(4) . . . . ?
C10 C11 C14 C7 0.6(6) . . . . ?
C12 C11 C14 C7 -177.7(4) . . . . ?
C10 C11 C14 C3 178.7(3) . . . . ?
C12 C11 C14 C3 0.4(4) . . . . ?
C16 N3 C15 C19 -1.4(5) . . . . ?
Ag1 N3 C15 C19 170.9(3) 2_556 . . . ?
C16 N3 C15 C1 174.5(3) . . . . ?
Ag1 N3 C15 C1 -13.3(4) 2_556 . . . ?
N2 C1 C15 N3 121.6(3) . . . . ?
C2 C1 C15 N3 -58.6(4) . . . . ?
N2 C1 C15 C19 -62.4(4) . . . . ?
C2 C1 C15 C19 117.4(4) . . . . ?
C15 N3 C16 C17 -0.7(5) . . . . ?
Ag1 N3 C16 C17 -171.9(3) 2_556 . . . ?
N3 C16 C17 C18 1.6(6) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C15 -1.5(6) . . . . ?
N3 C15 C19 C18 2.5(6) . . . . ?
C1 C15 C19 C18 -173.1(3) . . . . ?
C6 C5 C20 C22A 83.9(6) . . . . ?
C4 C5 C20 C22A -97.2(5) . . . . ?
C6 C5 C20 C21B -88.0(11) . . . . ?
C4 C5 C20 C21B 90.9(11) . . . . ?
C6 C5 C20 C23A -154.0(5) . . . . ?
C4 C5 C20 C23A 24.9(6) . . . . ?
C6 C5 C20 C22B 36.4(10) . . . . ?
C4 C5 C20 C22B -144.7(10) . . . . ?
C6 C5 C20 C23B 149.1(10) . . . . ?
C4 C5 C20 C23B -32.0(10) . . . . ?
C6 C5 C20 C21A -35.9(6) . . . . ?
C4 C5 C20 C21A 143.0(5) . . . . ?
C8 C9 C24 C26A 112.4(6) . . . . ?
C10 C9 C24 C26A -66.3(6) . . . . ?
C8 C9 C24 C27B -68.7(7) . . . . ?
C10 C9 C24 C27B 112.6(7) . . . . ?
C8 C9 C24 C25A -13.2(7) . . . . ?
C10 C9 C24 C25A 168.1(5) . . . . ?
C8 C9 C24 C26B 164.3(6) . . . . ?
C10 C9 C24 C26B -14.4(7) . . . . ?
C8 C9 C24 C27A -128.8(6) . . . . ?
C10 C9 C24 C27A 52.6(6) . . . . ?
C8 C9 C24 C25B 50.5(7) . . . . ?
C10 C9 C24 C25B -128.1(6) . . . . ?
C29 N4 C28 C32 0.6(5) . . . . ?
Ag2 N4 C28 C32 -168.6(3) 2_556 . . . ?
C29 N4 C28 C13 -176.7(3) . . . . ?
Ag2 N4 C28 C13 14.1(4) 2_556 . . . ?
N1 C13 C28 N4 -121.7(3) . . . . ?
C12 C13 C28 N4 57.8(4) . . . . ?
N1 C13 C28 C32 61.0(4) . . . . ?
C12 C13 C28 C32 -119.5(4) . . . . ?
C28 N4 C29 C30 -0.4(5) . . . . ?
Ag2 N4 C29 C30 167.6(3) 2_556 . . . ?
N4 C29 C30 C31 0.1(6) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
N4 C28 C32 C31 -0.6(5) . . . . ?
C13 C28 C32 C31 176.5(3) . . . . ?
C30 C31 C32 C28 0.3(6) . . . . ?
N5 N6 C33 C34 4.9(5) . . . . ?
Ag1 N6 C33 C34 -146.0(3) . . . . ?
N5 N6 C33 C47 -178.1(3) . . . . ?
Ag1 N6 C33 C47 31.0(3) . . . . ?
N6 C33 C34 C44 -4.0(5) . . . . ?
C47 C33 C34 C44 179.2(3) . . . . ?
N6 C33 C34 C35 169.9(3) . . . . ?
C47 C33 C34 C35 -6.8(6) . . . . ?
C33 C34 C35 C36 2.2(7) . . . . ?
C44 C34 C35 C36 176.6(4) . . . . ?
C33 C34 C35 C46 -174.4(4) . . . . ?
C44 C34 C35 C46 -0.1(4) . . . . ?
C46 C35 C36 C37 -3.0(5) . . . . ?
C34 C35 C36 C37 -179.3(4) . . . . ?
C35 C36 C37 C38 2.9(6) . . . . ?
C35 C36 C37 C52 -176.7(3) . . . . ?
C36 C37 C38 C39 -0.7(6) . . . . ?
C52 C37 C38 C39 178.9(3) . . . . ?
C37 C38 C39 C46 -1.3(5) . . . . ?
C37 C38 C39 C40 178.2(4) . . . . ?
C46 C39 C40 C41 1.5(5) . . . . ?
C38 C39 C40 C41 -177.9(4) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
C39 C40 C41 C56 179.8(3) . . . . ?
C40 C41 C42 C43 -1.9(5) . . . . ?
C56 C41 C42 C43 178.2(3) . . . . ?
C41 C42 C43 C46 2.3(5) . . . . ?
C41 C42 C43 C44 179.4(4) . . . . ?
C33 C34 C44 C45 -1.2(5) . . . . ?
C35 C34 C44 C45 -176.6(3) . . . . ?
C33 C34 C44 C43 174.7(3) . . . . ?
C35 C34 C44 C43 -0.6(4) . . . . ?
C42 C43 C44 C45 -1.2(7) . . . . ?
C46 C43 C44 C45 176.1(4) . . . . ?
C42 C43 C44 C34 -176.2(4) . . . . ?
C46 C43 C44 C34 1.1(4) . . . . ?
N6 N5 C45 C44 -5.1(5) . . . . ?
Ag2 N5 C45 C44 148.1(3) . . . . ?
N6 N5 C45 C60 177.2(3) . . . . ?
Ag2 N5 C45 C60 -29.5(4) . . . . ?
C34 C44 C45 N5 5.7(5) . . . . ?
C43 C44 C45 N5 -169.0(3) . . . . ?
C34 C44 C45 C60 -176.8(3) . . . . ?
C43 C44 C45 C60 8.6(6) . . . . ?
C40 C39 C46 C35 -178.4(3) . . . . ?
C38 C39 C46 C35 1.1(5) . . . . ?
C40 C39 C46 C43 -1.0(5) . . . . ?
C38 C39 C46 C43 178.5(3) . . . . ?
C36 C35 C46 C39 1.0(5) . . . . ?
C34 C35 C46 C39 178.4(3) . . . . ?
C36 C35 C46 C43 -176.6(3) . . . . ?
C34 C35 C46 C43 0.8(4) . . . . ?
C42 C43 C46 C39 -0.9(5) . . . . ?
C44 C43 C46 C39 -178.8(3) . . . . ?
C42 C43 C46 C35 176.8(3) . . . . ?
C44 C43 C46 C35 -1.1(4) . . . . ?
C48 N7 C47 C51 5.3(5) . . . . ?
Ag1 N7 C47 C51 -149.8(3) . . . . ?
C48 N7 C47 C33 -173.8(3) . . . . ?
Ag1 N7 C47 C33 31.1(4) . . . . ?
N6 C33 C47 N7 -44.3(4) . . . . ?
C34 C33 C47 N7 132.6(3) . . . . ?
N6 C33 C47 C51 136.5(3) . . . . ?
C34 C33 C47 C51 -46.6(5) . . . . ?
C47 N7 C48 C49 -2.1(5) . . . . ?
Ag1 N7 C48 C49 149.7(3) . . . . ?
N7 C48 C49 C50 -1.9(6) . . . . ?
C48 C49 C50 C51 2.8(6) . . . . ?
C49 C50 C51 C47 0.1(6) . . . . ?
N7 C47 C51 C50 -4.3(5) . . . . ?
C33 C47 C51 C50 174.7(3) . . . . ?
C38 C37 C52 C54B 55.7(6) . . . . ?
C36 C37 C52 C54B -124.8(5) . . . . ?
C38 C37 C52 C55A -122.4(5) . . . . ?
C36 C37 C52 C55A 57.1(5) . . . . ?
C38 C37 C52 C55B -62.6(6) . . . . ?
C36 C37 C52 C55B 117.0(5) . . . . ?
C38 C37 C52 C53A 118.7(5) . . . . ?
C36 C37 C52 C53A -61.8(5) . . . . ?
C38 C37 C52 C53B 177.2(5) . . . . ?
C36 C37 C52 C53B -3.3(6) . . . . ?
C38 C37 C52 C54A -2.1(5) . . . . ?
C36 C37 C52 C54A 177.5(4) . . . . ?
C40 C41 C56 C59A 169.2(4) . . . . ?
C42 C41 C56 C59A -10.9(5) . . . . ?
C40 C41 C56 C57B 7.4(6) . . . . ?
C42 C41 C56 C57B -172.7(5) . . . . ?
C40 C41 C56 C58A -67.2(5) . . . . ?
C42 C41 C56 C58A 112.7(4) . . . . ?
C40 C41 C56 C59B 129.7(5) . . . . ?
C42 C41 C56 C59B -50.4(5) . . . . ?
C40 C41 C56 C57A 48.2(5) . . . . ?
C42 C41 C56 C57A -131.9(4) . . . . ?
C40 C41 C56 C58B -114.5(5) . . . . ?
C42 C41 C56 C58B 65.3(5) . . . . ?
C61 N8 C60 C64 -4.5(5) . . . . ?
Ag2 N8 C60 C64 150.5(3) . . . . ?
C61 N8 C60 C45 175.5(3) . . . . ?
Ag2 N8 C60 C45 -29.5(4) . . . . ?
N5 C45 C60 N8 41.8(4) . . . . ?
C44 C45 C60 N8 -135.8(3) . . . . ?
N5 C45 C60 C64 -138.2(3) . . . . ?
C44 C45 C60 C64 44.2(5) . . . . ?
C60 N8 C61 C62 2.4(6) . . . . ?
Ag2 N8 C61 C62 -148.8(3) . . . . ?
N8 C61 C62 C63 1.3(6) . . . . ?
C61 C62 C63 C64 -2.8(6) . . . . ?
C62 C63 C64 C60 0.7(6) . . . . ?
N8 C60 C64 C63 3.0(5) . . . . ?
C45 C60 C64 C63 -176.9(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974470'
#######################################################################
#
#                 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_VI
# SG0910

# start Validation Reply Form
_vrf_CHEMW03_VI                  
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             09-05-12

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C128 H120 Ag4 N16 4+, 4(F6 Sb -), 4(C5 H12)'
_chemical_formula_sum            'C148 H168 Ag4 F24 N16 Sb4'
_chemical_formula_weight         3545.30
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 296 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 336 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ag Ag 8 -0.8971 1.1015
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 48 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 32 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Sb Sb 8 -0.5866 1.5461
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12

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

_cell_length_a                   34.9940(6)
_cell_length_b                   17.4149(4)
_cell_length_c                   12.8469(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8779(14)
_cell_angle_gamma                90.00
_cell_volume                     7819.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    129090
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.835

_exptl_special_details           
;
Solvent used: MeCN / acetone / benzene / pentane
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 1.190(1)
Frames collected: 330
Seconds exposure per frame: 79
Degrees rotation per frame: 1.8
Crystal-Detector distance (mm): 30.0
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            81452
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.42
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.997
_reflns_number_total             9187
_reflns_number_gt                7602
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'

_refine_special_details          
; 
The asymmetric unit contains one quarter of the cationic tetranuclear 
Ag-complex, which lies across a site of 2/m symmetry (C2h), two 
independent halves of PF6- anions, which lie across mirror planes, and 
disordered solvent molecules.  When the solvent molecules are excluded from 
the model, there is just one void of 2270 Å³ in the unit cell.  The 
crystals were grown from a mixed solvent of MeCN / acetone / benzene / 
pentane, but no obvious conclusion could be drawn from the pattern of 
residual electron density peaks about which of these possible molecules were 
in the void.  Therefore, the SQUEEZE routine of the program PLATON was 
employed.   This procedure, which allows the disordered solvent molecule 
to be omitted entirely from the subsequent refinement model, gave 
substantially improved refinement results and there were no significant 
peaks of residual electron density to be found in the voids of the 
structure.  The electron count in the cavity was calculated to be 
approximately 358 e.  Several possible combinations of the available 
solvent molecules could potentially yield this electron count.  As no 
clear pattern could be deduced from the residual electron density peaks, 
the solvent content of the void was assigned arbitrarily as four pentane molecules.  This hypothetical choice was made to give an approximately 
correct electron count in the unit cell for the purposes of estimating reasonable values for the density, linear absorption coefficient and 
F(000).  Based on this assumption, the ratio of cations:anions:pentane in 
the structure is 1:4:4. 
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.118 0.062 0.500 2270 358 ' '
_platon_squeeze_details          
; 
The electron count corresponds closely to 8 pentane molecules
per unit cell (336 e).  However, as a mixed solvent was used and
no clear pattern could be deduced fron the residual peaks, the
assigned solvent content is only hypothetical and is used simply
to give an approximately correct electron count in the unit cell for
the purposes of estimating reasonable values for the density, mu and 
F(000).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+19.0018P] 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         9186
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.765
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.091

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 0.567876(6) 0.111511(13) 0.067235(19) 0.02901(7) Uani 1 1 d . . .
N1 N 0.61783(6) 0.03868(14) 0.1491(2) 0.0262(5) Uani 1 1 d . . .
N2 N 0.62177(7) 0.19496(15) 0.0981(2) 0.0300(6) Uani 1 1 d . . .
N3 N 0.53700(6) 0.03880(13) -0.06536(19) 0.0230(5) Uani 1 1 d . . .
N4 N 0.48234(7) 0.19548(14) -0.12088(19) 0.0255(5) Uani 1 1 d . . .
C1 C 0.65072(8) 0.07784(17) 0.1624(2) 0.0265(6) Uani 1 1 d . . .
C2 C 0.68638(8) 0.04062(17) 0.1690(2) 0.0274(6) Uani 1 1 d . . .
C3 C 0.72643(8) 0.06777(18) 0.1733(2) 0.0293(6) Uani 1 1 d . . .
C4 C 0.74472(8) 0.13709(18) 0.1718(3) 0.0316(7) Uani 1 1 d . . .
H4 H 0.7303 0.1832 0.1654 0.038 Uiso 1 1 calc R . .
C5 C 0.78583(8) 0.14036(19) 0.1799(3) 0.0327(7) Uani 1 1 d . . .
C6 C 0.80675(9) 0.07316(19) 0.1845(3) 0.0360(7) Uani 1 1 d . . .
H6 H 0.8339 0.0758 0.1896 0.043 Uiso 1 1 calc R . .
C7 C 0.78857(12) 0.0000 0.1817(4) 0.0327(10) Uani 1 2 d S . .
C8 C 0.74858(11) 0.0000 0.1766(4) 0.0303(9) Uani 1 2 d S . .
C9 C 0.64680(8) 0.16263(17) 0.1675(2) 0.0273(6) Uani 1 1 d . . .
C10 C 0.61930(9) 0.27205(18) 0.0980(3) 0.0356(7) Uani 1 1 d . . .
H10 H 0.6026 0.2959 0.0472 0.043 Uiso 1 1 calc R . .
C11 C 0.63989(9) 0.3184(2) 0.1680(3) 0.0406(8) Uani 1 1 d . . .
H11 H 0.6377 0.3727 0.1645 0.049 Uiso 1 1 calc R . .
C12 C 0.66356(9) 0.2840(2) 0.2428(3) 0.0398(8) Uani 1 1 d . . .
H12 H 0.6772 0.3142 0.2938 0.048 Uiso 1 1 calc R . .
C13 C 0.66727(9) 0.20450(19) 0.2430(3) 0.0333(7) Uani 1 1 d . . .
H13 H 0.6835 0.1795 0.2938 0.040 Uiso 1 1 calc R . .
C14 C 0.80454(9) 0.22019(19) 0.1867(3) 0.0370(8) Uani 1 1 d . . .
C15 C 0.79486(12) 0.2655(2) 0.0868(4) 0.0575(11) Uani 1 1 d . . .
H151 H 0.8067 0.3164 0.0921 0.086 Uiso 1 1 calc R . .
H152 H 0.7670 0.2710 0.0771 0.086 Uiso 1 1 calc R . .
H153 H 0.8047 0.2380 0.0271 0.086 Uiso 1 1 calc R . .
C16 C 0.78964(11) 0.2634(2) 0.2810(4) 0.0569(11) Uani 1 1 d . . .
H161 H 0.7961 0.2343 0.3448 0.085 Uiso 1 1 calc R . .
H162 H 0.7618 0.2690 0.2724 0.085 Uiso 1 1 calc R . .
H163 H 0.8015 0.3143 0.2860 0.085 Uiso 1 1 calc R . .
C17 C 0.84808(9) 0.2152(2) 0.2004(4) 0.0514(10) Uani 1 1 d . . .
H171 H 0.8551 0.1861 0.2638 0.077 Uiso 1 1 calc R . .
H172 H 0.8588 0.2670 0.2063 0.077 Uiso 1 1 calc R . .
H173 H 0.8582 0.1892 0.1400 0.077 Uiso 1 1 calc R . .
C18 C 0.51595(7) 0.07746(17) -0.1384(2) 0.0238(6) Uani 1 1 d . . .
C19 C 0.49370(8) 0.04032(17) -0.2167(2) 0.0251(6) Uani 1 1 d . . .
C20 C 0.46973(9) 0.06743(18) -0.3065(2) 0.0298(6) Uani 1 1 d . . .
C21 C 0.45843(9) 0.13749(19) -0.3480(2) 0.0316(7) Uani 1 1 d . . .
H21 H 0.4671 0.1837 -0.3156 0.038 Uiso 1 1 calc R . .
C22 C 0.43380(9) 0.1404(2) -0.4392(3) 0.0350(7) Uani 1 1 d . . .
C23 C 0.42139(10) 0.0728(2) -0.4869(3) 0.0415(8) Uani 1 1 d . . .
H23 H 0.4051 0.0754 -0.5482 0.050 Uiso 1 1 calc R . .
C24 C 0.43242(14) 0.0000 -0.4465(4) 0.0373(11) Uani 1 2 d S . .
C25 C 0.45631(13) 0.0000 -0.3568(4) 0.0325(10) Uani 1 2 d S . .
C26 C 0.51678(8) 0.16230(16) -0.1318(2) 0.0236(6) Uani 1 1 d . . .
C27 C 0.48105(9) 0.27248(18) -0.1227(2) 0.0307(7) Uani 1 1 d . . .
H27 H 0.4571 0.2970 -0.1152 0.037 Uiso 1 1 calc R . .
C28 C 0.51298(9) 0.31805(18) -0.1352(3) 0.0341(7) Uani 1 1 d . . .
H28 H 0.5107 0.3724 -0.1372 0.041 Uiso 1 1 calc R . .
C29 C 0.54799(9) 0.28338(18) -0.1445(3) 0.0340(7) Uani 1 1 d . . .
H29 H 0.5703 0.3134 -0.1526 0.041 Uiso 1 1 calc R . .
C30 C 0.55020(8) 0.20375(18) -0.1420(2) 0.0293(6) Uani 1 1 d . . .
H30 H 0.5740 0.1783 -0.1471 0.035 Uiso 1 1 calc R . .
C31 C 0.42135(10) 0.2176(2) -0.4870(3) 0.0383(8) Uani 1 1 d . . .
C32 C 0.43201(14) 0.2857(2) -0.4156(3) 0.0592(11) Uani 1 1 d . . .
H321 H 0.4201 0.2791 -0.3487 0.089 Uiso 1 1 calc R . .
H322 H 0.4228 0.3334 -0.4486 0.089 Uiso 1 1 calc R . .
H323 H 0.4599 0.2880 -0.4040 0.089 Uiso 1 1 calc R . .
C33 C 0.37765(11) 0.2192(3) -0.5073(3) 0.0557(10) Uani 1 1 d . . .
H331 H 0.3702 0.1809 -0.5603 0.084 Uiso 1 1 calc R . .
H332 H 0.3697 0.2703 -0.5318 0.084 Uiso 1 1 calc R . .
H333 H 0.3652 0.2074 -0.4425 0.084 Uiso 1 1 calc R . .
C34 C 0.43998(13) 0.2266(3) -0.5919(3) 0.0618(12) Uani 1 1 d . . .
H341 H 0.4679 0.2285 -0.5803 0.093 Uiso 1 1 calc R . .
H342 H 0.4310 0.2742 -0.6256 0.093 Uiso 1 1 calc R . .
H343 H 0.4330 0.1828 -0.6368 0.093 Uiso 1 1 calc R . .
Sb1 Sb 0.638448(8) 0.0000 0.79996(2) 0.03242(8) Uani 1 2 d S . .
F1 F 0.62650(9) 0.07471(17) 0.8963(2) 0.0805(8) Uani 1 1 d . . .
F2 F 0.64861(9) -0.07492(17) 0.7032(2) 0.0815(9) Uani 1 1 d . . .
F3 F 0.58730(9) 0.0000 0.7490(3) 0.0732(11) Uani 1 2 d S . .
F4 F 0.68863(10) 0.0000 0.8498(3) 0.0921(15) Uani 1 2 d S . .
Sb2 Sb 0.583013(9) 0.5000 0.99889(3) 0.04669(11) Uani 1 2 d S . .
F5 F 0.56198(7) 0.57667(14) 1.0790(3) 0.0741(8) Uani 1 1 d . . .
F6 F 0.60476(8) 0.42412(14) 0.9189(3) 0.0791(9) Uani 1 1 d . . .
F7 F 0.53909(11) 0.5000 0.9095(4) 0.0847(14) Uani 1 2 d S . .
F8 F 0.62717(11) 0.5000 1.0877(4) 0.0839(14) Uani 1 2 d S . .


_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 N3 2.343(2) . ?
Ag1 N1 2.363(2) . ?
Ag1 N2 2.398(2) . ?
Ag1 N4 2.413(2) 6_655 ?
N1 C1 1.341(4) . ?
N1 N1 1.347(5) 2 ?
N2 C9 1.342(4) . ?
N2 C10 1.345(4) . ?
N3 C18 1.344(4) . ?
N3 N3 1.352(5) 2 ?
N4 C27 1.342(4) . ?
N4 C26 1.350(4) . ?
C1 C2 1.405(4) . ?
C1 C9 1.485(4) . ?
C2 C2 1.415(6) 2 ?
C2 C3 1.478(4) . ?
C3 C4 1.367(4) . ?
C3 C8 1.412(4) . ?
C4 C5 1.438(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 C14 1.537(4) . ?
C6 C7 1.424(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(6) . ?
C9 C13 1.384(4) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C17 1.527(4) . ?
C14 C15 1.530(6) . ?
C14 C16 1.539(5) . ?
C15 H151 0.9800 . ?
C15 H152 0.9800 . ?
C15 H153 0.9800 . ?
C16 H161 0.9800 . ?
C16 H162 0.9800 . ?
C16 H163 0.9800 . ?
C17 H171 0.9800 . ?
C17 H172 0.9800 . ?
C17 H173 0.9800 . ?
C18 C19 1.400(4) . ?
C18 C26 1.480(4) . ?
C19 C19 1.404(6) 2 ?
C19 C20 1.469(4) . ?
C20 C21 1.382(4) . ?
C20 C25 1.410(4) . ?
C21 C22 1.420(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 C31 1.532(5) . ?
C23 C24 1.416(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(6) . ?
C26 C30 1.386(4) . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.533(5) . ?
C31 C34 1.535(5) . ?
C31 C33 1.538(5) . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C33 H331 0.9800 . ?
C33 H332 0.9800 . ?
C33 H333 0.9800 . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
Sb1 F4 1.839(3) . ?
Sb1 F2 1.849(2) . ?
Sb1 F1 1.857(2) . ?
Sb1 F3 1.875(3) . ?
Sb2 F6 1.860(2) . ?
Sb2 F5 1.860(2) . ?
Sb2 F7 1.872(4) . ?
Sb2 F8 1.874(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ag1 N1 109.72(8) . . ?
N3 Ag1 N2 141.07(9) . . ?
N1 Ag1 N2 72.17(8) . . ?
N3 Ag1 N4 102.67(8) . 6_655 ?
N1 Ag1 N4 136.97(8) . 6_655 ?
N2 Ag1 N4 99.41(8) . 6_655 ?
C1 N1 N1 120.55(16) . 2 ?
C1 N1 Ag1 113.25(19) . . ?
N1 N1 Ag1 122.46(6) 2 . ?
C9 N2 C10 117.3(3) . . ?
C9 N2 Ag1 109.70(19) . . ?
C10 N2 Ag1 123.7(2) . . ?
C18 N3 N3 120.06(16) . 2 ?
C18 N3 Ag1 116.97(18) . . ?
N3 N3 Ag1 122.72(6) 2 . ?
C27 N4 C26 117.1(2) . . ?
C27 N4 Ag1 125.9(2) . 6_655 ?
C26 N4 Ag1 115.91(18) . 6_655 ?
N1 C1 C2 121.8(3) . . ?
N1 C1 C9 115.5(2) . . ?
C2 C1 C9 122.7(3) . . ?
C1 C2 C2 117.48(17) . 2 ?
C1 C2 C3 133.8(3) . . ?
C2 C2 C3 108.66(17) 2 . ?
C4 C3 C8 118.8(3) . . ?
C4 C3 C2 136.6(3) . . ?
C8 C3 C2 104.6(3) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C14 122.8(3) . . ?
C4 C5 C14 117.5(3) . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 116.49(19) . . ?
C6 C7 C6 127.0(4) . 2 ?
C7 C8 C3 123.26(18) . . ?
C3 C8 C3 113.5(4) . 2 ?
N2 C9 C13 122.8(3) . . ?
N2 C9 C1 116.5(3) . . ?
C13 C9 C1 120.6(3) . . ?
N2 C10 C11 123.4(3) . . ?
N2 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C9 C13 C12 118.6(3) . . ?
C9 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C17 C14 C15 107.7(3) . . ?
C17 C14 C5 112.0(3) . . ?
C15 C14 C5 110.1(3) . . ?
C17 C14 C16 108.2(3) . . ?
C15 C14 C16 109.8(3) . . ?
C5 C14 C16 109.0(3) . . ?
C14 C15 H151 109.5 . . ?
C14 C15 H152 109.5 . . ?
H151 C15 H152 109.5 . . ?
C14 C15 H153 109.5 . . ?
H151 C15 H153 109.5 . . ?
H152 C15 H153 109.5 . . ?
C14 C16 H161 109.5 . . ?
C14 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C14 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C14 C17 H171 109.5 . . ?
C14 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C14 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
N3 C18 C19 122.4(3) . . ?
N3 C18 C26 116.8(2) . . ?
C19 C18 C26 120.7(3) . . ?
C18 C19 C19 117.52(17) . 2 ?
C18 C19 C20 133.7(3) . . ?
C19 C19 C20 108.75(17) 2 . ?
C21 C20 C25 118.4(3) . . ?
C21 C20 C19 136.7(3) . . ?
C25 C20 C19 104.8(3) . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 C31 119.5(3) . . ?
C21 C22 C31 120.7(3) . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 116.4(2) . . ?
C23 C24 C23 127.1(4) 2 . ?
C24 C25 C20 123.60(19) . . ?
C20 C25 C20 112.8(4) . 2 ?
N4 C26 C30 123.3(3) . . ?
N4 C26 C18 114.7(2) . . ?
C30 C26 C18 121.9(3) . . ?
N4 C27 C28 123.2(3) . . ?
N4 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C26 C30 C29 118.4(3) . . ?
C26 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C22 C31 C32 112.6(3) . . ?
C22 C31 C34 108.5(3) . . ?
C32 C31 C34 110.2(3) . . ?
C22 C31 C33 110.1(3) . . ?
C32 C31 C33 107.3(3) . . ?
C34 C31 C33 108.2(3) . . ?
C31 C32 H321 109.5 . . ?
C31 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C33 H331 109.5 . . ?
C31 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
F4 Sb1 F2 91.23(14) . . ?
F2 Sb1 F2 89.8(2) 2 . ?
F4 Sb1 F1 90.64(14) . . ?
F2 Sb1 F1 178.08(14) . . ?
F2 Sb1 F1 90.63(15) . 2 ?
F1 Sb1 F1 88.9(2) . 2 ?
F4 Sb1 F3 179.93(18) . . ?
F2 Sb1 F3 88.72(13) . . ?
F1 Sb1 F3 89.41(12) . . ?
F6 Sb2 F6 90.55(17) 2_565 . ?
F6 Sb2 F5 179.13(11) . . ?
F6 Sb2 F5 88.85(12) . 2_565 ?
F5 Sb2 F5 91.73(17) . 2_565 ?
F6 Sb2 F7 90.42(15) . . ?
F5 Sb2 F7 90.23(15) . . ?
F6 Sb2 F8 89.35(15) . . ?
F5 Sb2 F8 90.00(15) . . ?
F7 Sb2 F8 179.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ag1 N1 C1 133.5(2) . . . . ?
N2 Ag1 N1 C1 -5.3(2) . . . . ?
N4 Ag1 N1 C1 -90.0(2) 6_655 . . . ?
N3 Ag1 N1 N1 -24.71(8) . . . 2 ?
N2 Ag1 N1 N1 -163.54(9) . . . 2 ?
N4 Ag1 N1 N1 111.80(10) 6_655 . . 2 ?
N3 Ag1 N2 C9 -115.7(2) . . . . ?
N1 Ag1 N2 C9 -16.11(19) . . . . ?
N4 Ag1 N2 C9 120.4(2) 6_655 . . . ?
N3 Ag1 N2 C10 98.8(3) . . . . ?
N1 Ag1 N2 C10 -161.7(3) . . . . ?
N4 Ag1 N2 C10 -25.2(3) 6_655 . . . ?
N1 Ag1 N3 C18 -161.07(18) . . . . ?
N2 Ag1 N3 C18 -75.3(2) . . . . ?
N4 Ag1 N3 C18 47.7(2) 6_655 . . . ?
N1 Ag1 N3 N3 24.79(8) . . . 2 ?
N2 Ag1 N3 N3 110.55(12) . . . 2 ?
N4 Ag1 N3 N3 -126.44(7) 6_655 . . 2 ?
N1 N1 C1 C2 4.8(4) 2 . . . ?
Ag1 N1 C1 C2 -153.9(2) . . . . ?
N1 N1 C1 C9 -176.35(18) 2 . . . ?
Ag1 N1 C1 C9 25.0(3) . . . . ?
N1 C1 C2 C2 -4.7(4) . . . 2 ?
C9 C1 C2 C2 176.6(2) . . . 2 ?
N1 C1 C2 C3 173.1(3) . . . . ?
C9 C1 C2 C3 -5.6(6) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C2 C3 C4 177.3(4) 2 . . . ?
C1 C2 C3 C8 -178.5(4) . . . . ?
C2 C2 C3 C8 -0.6(3) 2 . . . ?
C8 C3 C4 C5 -3.7(5) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
C3 C4 C5 C6 2.9(5) . . . . ?
C3 C4 C5 C14 -175.2(3) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C14 C5 C6 C7 177.8(4) . . . . ?
C5 C6 C7 C8 -1.5(6) . . . . ?
C5 C6 C7 C6 179.1(3) . . . 2 ?
C6 C7 C8 C3 0.6(7) . . . . ?
C6 C7 C8 C3 -179.9(4) 2 . . . ?
C6 C7 C8 C3 179.9(4) . . . 2 ?
C6 C7 C8 C3 -0.6(7) 2 . . 2 ?
C4 C3 C8 C7 2.0(6) . . . . ?
C2 C3 C8 C7 -179.7(4) . . . . ?
C4 C3 C8 C3 -177.4(3) . . . 2 ?
C2 C3 C8 C3 1.0(5) . . . 2 ?
C10 N2 C9 C13 5.5(4) . . . . ?
Ag1 N2 C9 C13 -142.5(3) . . . . ?
C10 N2 C9 C1 -176.6(3) . . . . ?
Ag1 N2 C9 C1 35.4(3) . . . . ?
N1 C1 C9 N2 -43.0(4) . . . . ?
C2 C1 C9 N2 135.9(3) . . . . ?
N1 C1 C9 C13 134.9(3) . . . . ?
C2 C1 C9 C13 -46.2(4) . . . . ?
C9 N2 C10 C11 -2.8(5) . . . . ?
Ag1 N2 C10 C11 140.4(3) . . . . ?
N2 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 C13 2.7(5) . . . . ?
N2 C9 C13 C12 -4.1(5) . . . . ?
C1 C9 C13 C12 178.1(3) . . . . ?
C11 C12 C13 C9 -0.1(5) . . . . ?
C6 C5 C14 C17 -0.8(5) . . . . ?
C4 C5 C14 C17 177.2(3) . . . . ?
C6 C5 C14 C15 118.9(4) . . . . ?
C4 C5 C14 C15 -63.1(4) . . . . ?
C6 C5 C14 C16 -120.6(4) . . . . ?
C4 C5 C14 C16 57.5(4) . . . . ?
N3 N3 C18 C19 -0.5(3) 2 . . . ?
Ag1 N3 C18 C19 -174.8(2) . . . . ?
N3 N3 C18 C26 178.69(16) 2 . . . ?
Ag1 N3 C18 C26 4.4(3) . . . . ?
N3 C18 C19 C19 0.4(3) . . . 2 ?
C26 C18 C19 C19 -178.68(18) . . . 2 ?
N3 C18 C19 C20 -177.2(3) . . . . ?
C26 C18 C19 C20 3.7(5) . . . . ?
C18 C19 C20 C21 -2.5(6) . . . . ?
C19 C19 C20 C21 179.6(3) 2 . . . ?
C18 C19 C20 C25 177.8(3) . . . . ?
C19 C19 C20 C25 0.0(3) 2 . . . ?
C25 C20 C21 C22 0.1(5) . . . . ?
C19 C20 C21 C22 -179.5(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C20 C21 C22 C31 -179.3(3) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C31 C22 C23 C24 179.3(4) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C22 C23 C24 C23 179.2(3) . . . 2 ?
C23 C24 C25 C20 -179.7(4) 2 . . . ?
C23 C24 C25 C20 -0.4(7) . . . . ?
C23 C24 C25 C20 0.4(7) 2 . . 2 ?
C23 C24 C25 C20 179.7(4) . . . 2 ?
C21 C20 C25 C24 0.3(6) . . . . ?
C19 C20 C25 C24 -179.9(4) . . . . ?
C21 C20 C25 C20 -179.7(2) . . . 2 ?
C19 C20 C25 C20 0.0(5) . . . 2 ?
C27 N4 C26 C30 1.6(4) . . . . ?
Ag1 N4 C26 C30 -167.0(2) 6_655 . . . ?
C27 N4 C26 C18 -174.9(3) . . . . ?
Ag1 N4 C26 C18 16.5(3) 6_655 . . . ?
N3 C18 C26 N4 -120.7(3) . . . . ?
C19 C18 C26 N4 58.4(4) . . . . ?
N3 C18 C26 C30 62.7(4) . . . . ?
C19 C18 C26 C30 -118.1(3) . . . . ?
C26 N4 C27 C28 0.0(5) . . . . ?
Ag1 N4 C27 C28 167.4(2) 6_655 . . . ?
N4 C27 C28 C29 -1.0(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
N4 C26 C30 C29 -2.2(5) . . . . ?
C18 C26 C30 C29 174.1(3) . . . . ?
C28 C29 C30 C26 1.1(5) . . . . ?
C23 C22 C31 C32 170.6(4) . . . . ?
C21 C22 C31 C32 -10.6(5) . . . . ?
C23 C22 C31 C34 -67.3(4) . . . . ?
C21 C22 C31 C34 111.6(4) . . . . ?
C23 C22 C31 C33 50.9(4) . . . . ?
C21 C22 C31 C33 -130.3(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974471'
#######################################################################
#
#                 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_VII
# SG0908

# start Validation Reply Form
_vrf_CHEMW03_VII                 
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
_vrf_PLAT051_VII                 
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 8.29 %
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
_vrf_PLAT112_VII                 
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... A
RESPONSE: Absence condition hkl k+l=2n is not obeyed, although
the odd reflections are generally quite weak.
;
_vrf_PLAT910_VII                 
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 23 Why ?
RESPONSE: Theta(min) set to 3 deg. to account for beamstop.
;
_vrf_PLAT934_VII                 
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 5 Check
RESPONSE: Maybe a consequence of using SQUEEZE
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             09-05-06

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C60 H56 Ag2 N12 2+, 2(F6 P -), 0.5(C H2 Cl2), 0.5(C6 H5 Cl), 0.5(C6 H14)'
_chemical_formula_sum            'C66.50 H66.50 Ag2 Cl1.50 F12 N12 P2'
_chemical_formula_weight         1592.68
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 266 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 266 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ag Ag 8 -0.8971 1.1015
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cl Cl 6 0.1484 0.1585
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 48 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 48 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 8 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   17.7686(1)
_cell_length_b                   16.8498(2)
_cell_length_c                   23.2107(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2002(6)
_cell_angle_gamma                90.00
_cell_volume                     6949.18(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    221922
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      26.0

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3228
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.967

_exptl_special_details           
;
Solvent used: dichloromethane / chlorobenzene / hexane
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 0.586(1)
Frames collected: 0
Seconds exposure per frame: 80
Degrees rotation per frame: 0.0
Crystal-Detector distance (mm): 0.0
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            140014
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         26.02
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.997
_reflns_number_total             13650
_reflns_number_gt                10805
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'

_refine_special_details          
; 
The asymmetric unit contains one cation, two disordered anions and some 
disordered solvent molecules.  When the solvent molecules are excluded from 
the model, there are two voids in the unit cell situated about inversion 
centres.  From the pattern of residual electron density peaks, these voids 
appear to contain disordered CH2Cl2, chlorobenzene and hexane molecules.  
As a result of the disorder, attempts to model these solvent molecules were 
unsatisfactory.  Therefore, the SQUEEZE routine of the program PLATON was 
employed.   This procedure, which allows the disordered solvent molecule to 
be omitted entirely from the subsequent refinement model, gave substantially 
improved refinement results and there were no significant peaks of residual 
electron density to be found in the voids of the structure.  When the 
disordered solvent molecules are omitted from the model, each unit cell 
contains two cavities of  825 Å³ situated about centres of inversion.  
The electron count in each cavity was calculated to be approximately 143 e.  
Allowing for one molecule of CH2Cl2, chlorobenzene and hexane in each 
cavity yields 150 e and this estimate was used in the subsequent calculation 
of the empirical formula, formula weight, density, linear absorption 
coefficient and F(000).  Thus the ratio of 
cations:anions:CH2Cl2:chlorobenzene:hexane in the structure is 
1:2:0.5:0.5:0.5.

Each of the anions is disordered over two orientations.  Two sets of 
positions were defined for the F-atoms of each anion and the site 
occupation factors of the major orientations refined to 0.522(14) and 
0.56(3).  Similarity restraints were applied to all P-F bond lengths, 
while neighbouring F-atoms were restrained to have similar atomic 
displacement parameters.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.382 825 143 ' '
2 0.500 0.500 0.182 825 143 ' '
_platon_squeeze_details          
; ?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²+9.1829P] 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         13650
_refine_ls_number_parameters     915
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.102

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
P1 P 0.99557(7) 0.00236(6) 0.37820(4) 0.0414(3) Uani 1 1 d D . .
F1A F 1.0529(5) 0.0707(5) 0.3958(4) 0.061(2) Uani 0.522(14) 1 d PDU A 1
F2A F 0.9385(4) -0.0660(5) 0.3592(4) 0.061(2) Uani 0.522(14) 1 d PDU A 1
F3A F 1.0558(5) -0.0646(5) 0.3925(5) 0.069(3) Uani 0.522(14) 1 d PDU A 1
F4A F 0.9364(5) 0.0698(4) 0.3620(5) 0.071(3) Uani 0.522(14) 1 d PDU A 1
F5A F 1.0237(8) 0.0060(4) 0.3133(2) 0.078(3) Uani 0.522(14) 1 d PDU A 1
F6A F 0.9646(6) -0.0014(4) 0.4425(2) 0.063(2) Uani 0.522(14) 1 d PDU A 1
F1B F 1.0435(5) 0.0669(4) 0.4127(4) 0.046(2) Uani 0.478(14) 1 d PDU A 2
F2B F 0.9494(6) -0.0622(5) 0.3426(4) 0.065(3) Uani 0.478(14) 1 d PDU A 2
F3B F 1.0348(6) -0.0683(4) 0.4126(4) 0.055(2) Uani 0.478(14) 1 d PDU A 2
F4B F 0.9596(6) 0.0733(5) 0.3424(4) 0.071(3) Uani 0.478(14) 1 d PDU A 2
F5B F 1.0595(6) -0.0023(4) 0.3303(5) 0.069(3) Uani 0.478(14) 1 d PDU A 2
F6B F 0.9307(6) 0.0072(4) 0.4251(5) 0.069(3) Uani 0.478(14) 1 d PDU A 2
P2 P 0.21225(8) 0.00271(7) 0.17800(6) 0.0528(3) Uani 1 1 d D . .
F7A F 0.2288(11) -0.0752(6) 0.2143(7) 0.092(4) Uani 0.44(3) 1 d PDU B 1
F8A F 0.1958(11) 0.0800(6) 0.1414(7) 0.082(4) Uani 0.44(3) 1 d PDU B 1
F9A F 0.3000(2) 0.0140(11) 0.1692(8) 0.085(4) Uani 0.44(3) 1 d PDU B 1
F10A F 0.1241(3) -0.0089(12) 0.1862(7) 0.091(4) Uani 0.44(3) 1 d PDU B 1
F11A F 0.2074(9) -0.0501(9) 0.1216(5) 0.081(3) Uani 0.44(3) 1 d PDU B 1
F12A F 0.2175(9) 0.0564(9) 0.2340(5) 0.092(4) Uani 0.44(3) 1 d PDU B 1
F7B F 0.2187(9) -0.0586(7) 0.2297(5) 0.085(3) Uani 0.56(3) 1 d PDU B 2
F8B F 0.2058(8) 0.0634(7) 0.1261(5) 0.090(3) Uani 0.56(3) 1 d PDU B 2
F9B F 0.2984(3) -0.0118(10) 0.1641(5) 0.082(3) Uani 0.56(3) 1 d PDU B 2
F10B F 0.1256(3) 0.0168(11) 0.1915(6) 0.097(3) Uani 0.56(3) 1 d PDU B 2
F11B F 0.1889(7) -0.0680(5) 0.1368(5) 0.074(3) Uani 0.56(3) 1 d PDU B 2
F12B F 0.2362(8) 0.0742(5) 0.2186(6) 0.101(3) Uani 0.56(3) 1 d PDU B 2
Ag1 Ag 0.995422(18) 0.11289(2) 0.126642(13) 0.03998(12) Uani 1 1 d . . .
Ag2 Ag 0.989553(18) -0.097220(19) 0.122505(13) 0.03781(12) Uani 1 1 d . . .
N1 N 0.92591(17) 0.04519(19) 0.19781(13) 0.0289(7) Uani 1 1 d . . .
N15 N 0.92395(17) -0.03376(19) 0.19597(13) 0.0296(7) Uani 1 1 d . . .
N18 N 0.93222(18) 0.20394(19) 0.18714(13) 0.0310(7) Uani 1 1 d . . .
N22 N 0.87658(17) 0.21353(18) 0.27968(13) 0.0297(7) Uani 1 1 d . . .
N32 N 0.91801(17) -0.19018(19) 0.17523(14) 0.0328(7) Uani 1 1 d . . .
N36 N 0.86799(17) -0.20649(19) 0.26904(13) 0.0306(7) Uani 1 1 d . . .
N37 N 1.05666(16) 0.04642(19) 0.05377(12) 0.0268(6) Uani 1 1 d . . .
N51 N 1.05342(16) -0.03281(19) 0.05236(12) 0.0264(6) Uani 1 1 d . . .
N54 N 1.09553(18) 0.20148(19) 0.08036(13) 0.0326(7) Uani 1 1 d . . .
N58 N 1.10601(19) 0.2192(2) -0.02125(14) 0.0379(8) Uani 1 1 d . . .
N68 N 1.08296(18) -0.1931(2) 0.07177(14) 0.0339(7) Uani 1 1 d . . .
N72 N 1.08377(19) -0.2007(2) -0.03101(14) 0.0362(8) Uani 1 1 d . . .
C2 C 0.8790(2) 0.0865(2) 0.23223(15) 0.0261(8) Uani 1 1 d . . .
C3 C 0.82290(19) 0.0482(2) 0.26409(14) 0.0242(7) Uani 1 1 d . . .
C4 C 0.7609(2) 0.0753(2) 0.30198(15) 0.0281(8) Uani 1 1 d . . .
C5 C 0.7343(2) 0.1475(2) 0.32195(16) 0.0303(8) Uani 1 1 d . . .
H5 H 0.7576 0.1954 0.3099 0.036 Uiso 1 1 calc R . .
C6 C 0.6723(2) 0.1499(2) 0.36044(16) 0.0322(8) Uani 1 1 d . . .
C7 C 0.6375(2) 0.0805(2) 0.37685(16) 0.0342(9) Uani 1 1 d . . .
H7 H 0.5954 0.0829 0.4020 0.041 Uiso 1 1 calc R . .
C8 C 0.6629(2) 0.0059(2) 0.35710(18) 0.0338(9) Uani 1 1 d . . .
C9 C 0.6335(2) -0.0691(2) 0.37358(17) 0.0344(9) Uani 1 1 d . . .
H9 H 0.5910 -0.0712 0.3983 0.041 Uiso 1 1 calc R . .
C10 C 0.6654(2) -0.1392(2) 0.35441(16) 0.0330(8) Uani 1 1 d . . .
C11 C 0.7276(2) -0.1368(2) 0.31624(16) 0.0306(8) Uani 1 1 d . . .
H11 H 0.7489 -0.1850 0.3025 0.037 Uiso 1 1 calc R . .
C12 C 0.7577(2) -0.0645(2) 0.29874(15) 0.0280(8) Uani 1 1 d . . .
C13 C 0.8209(2) -0.0371(2) 0.26242(14) 0.0256(7) Uani 1 1 d . . .
C14 C 0.87459(19) -0.0757(2) 0.22807(15) 0.0250(7) Uani 1 1 d . . .
C16 C 0.7243(2) 0.0053(2) 0.32028(16) 0.0289(8) Uani 1 1 d . . .
C17 C 0.89627(19) 0.1731(2) 0.23324(15) 0.0263(8) Uani 1 1 d . . .
C19 C 0.9457(2) 0.2817(2) 0.18875(17) 0.0363(9) Uani 1 1 d . . .
H19 H 0.9717 0.3052 0.1574 0.044 Uiso 1 1 calc R . .
C20 C 0.9239(2) 0.3298(2) 0.23370(18) 0.0373(9) Uani 1 1 d . . .
H20 H 0.9318 0.3856 0.2333 0.045 Uiso 1 1 calc R . .
C21 C 0.8900(2) 0.2918(2) 0.27934(17) 0.0333(8) Uani 1 1 d . . .
H21 H 0.8755 0.3223 0.3119 0.040 Uiso 1 1 calc R . .
C23 C 0.6491(2) 0.2313(2) 0.38456(17) 0.0357(9) Uani 1 1 d . . .
C24 C 0.7157(2) 0.2666(3) 0.41818(19) 0.0454(10) Uani 1 1 d . . .
H241 H 0.7580 0.2752 0.3920 0.068 Uiso 1 1 calc R . .
H242 H 0.7309 0.2298 0.4488 0.068 Uiso 1 1 calc R . .
H243 H 0.7006 0.3173 0.4353 0.068 Uiso 1 1 calc R . .
C25 C 0.6271(3) 0.2877(3) 0.33555(19) 0.0448(10) Uani 1 1 d . . .
H251 H 0.6701 0.2950 0.3098 0.067 Uiso 1 1 calc R . .
H252 H 0.6123 0.3391 0.3517 0.067 Uiso 1 1 calc R . .
H253 H 0.5848 0.2651 0.3139 0.067 Uiso 1 1 calc R . .
C26 C 0.5814(2) 0.2243(3) 0.42566(19) 0.0443(10) Uani 1 1 d . . .
H261 H 0.5700 0.2766 0.4420 0.066 Uiso 1 1 calc R . .
H262 H 0.5936 0.1873 0.4568 0.066 Uiso 1 1 calc R . .
H263 H 0.5375 0.2048 0.4043 0.066 Uiso 1 1 calc R . .
C27 C 0.6379(2) -0.2204(2) 0.37596(17) 0.0356(9) Uani 1 1 d . . .
C28 C 0.5694(3) -0.2125(3) 0.4163(2) 0.0479(11) Uani 1 1 d . . .
H281 H 0.5278 -0.1871 0.3955 0.072 Uiso 1 1 calc R . .
H282 H 0.5833 -0.1801 0.4498 0.072 Uiso 1 1 calc R . .
H283 H 0.5538 -0.2653 0.4293 0.072 Uiso 1 1 calc R . .
C29 C 0.6148(3) -0.2736(3) 0.3259(2) 0.0520(12) Uani 1 1 d . . .
H291 H 0.5731 -0.2488 0.3047 0.078 Uiso 1 1 calc R . .
H292 H 0.5986 -0.3253 0.3408 0.078 Uiso 1 1 calc R . .
H293 H 0.6576 -0.2809 0.3000 0.078 Uiso 1 1 calc R . .
C30 C 0.7023(3) -0.2603(3) 0.4098(2) 0.0507(11) Uani 1 1 d . . .
H301 H 0.6849 -0.3112 0.4252 0.076 Uiso 1 1 calc R . .
H302 H 0.7179 -0.2258 0.4417 0.076 Uiso 1 1 calc R . .
H303 H 0.7451 -0.2692 0.3841 0.076 Uiso 1 1 calc R . .
C31 C 0.8863(2) -0.1626(2) 0.22357(15) 0.0278(8) Uani 1 1 d . . .
C33 C 0.9288(2) -0.2688(2) 0.17232(19) 0.0398(10) Uani 1 1 d . . .
H33 H 0.9509 -0.2904 0.1385 0.048 Uiso 1 1 calc R . .
C34 C 0.9093(2) -0.3195(2) 0.21635(19) 0.0387(9) Uani 1 1 d . . .
H34 H 0.9159 -0.3753 0.2132 0.046 Uiso 1 1 calc R . .
C35 C 0.8796(2) -0.2852(2) 0.26511(17) 0.0356(9) Uani 1 1 d . . .
H35 H 0.8670 -0.3180 0.2969 0.043 Uiso 1 1 calc R . .
C38 C 1.10139(19) 0.0869(2) 0.01776(15) 0.0267(8) Uani 1 1 d . . .
C39 C 1.14681(19) 0.0477(2) -0.02276(15) 0.0266(8) Uani 1 1 d . . .
C40 C 1.2045(2) 0.0734(2) -0.06399(15) 0.0290(8) Uani 1 1 d . . .
C41 C 1.2377(2) 0.1444(2) -0.07913(16) 0.0311(8) Uani 1 1 d . . .
H41 H 1.2199 0.1927 -0.0630 0.037 Uiso 1 1 calc R . .
C42 C 1.2991(2) 0.1457(2) -0.11917(16) 0.0315(8) Uani 1 1 d . . .
C43 C 1.3238(2) 0.0754(2) -0.14355(16) 0.0333(9) Uani 1 1 d . . .
H43 H 1.3628 0.0770 -0.1714 0.040 Uiso 1 1 calc R . .
C44 C 1.2924(2) 0.0013(2) -0.12802(17) 0.0303(8) Uani 1 1 d . . .
C45 C 1.3176(2) -0.0744(2) -0.14560(16) 0.0322(8) Uani 1 1 d . . .
H45 H 1.3558 -0.0780 -0.1740 0.039 Uiso 1 1 calc R . .
C46 C 1.2880(2) -0.1435(2) -0.12261(15) 0.0300(8) Uani 1 1 d . . .
C47 C 1.2273(2) -0.1385(2) -0.08289(16) 0.0293(8) Uani 1 1 d . . .
H47 H 1.2059 -0.1857 -0.0678 0.035 Uiso 1 1 calc R . .
C48 C 1.1990(2) -0.0650(2) -0.06584(15) 0.0279(8) Uani 1 1 d . . .
C49 C 1.14370(19) -0.0367(2) -0.02399(15) 0.0274(8) Uani 1 1 d . . .
C50 C 1.09479(19) -0.0741(2) 0.01508(15) 0.0263(8) Uani 1 1 d . . .
C52 C 1.2325(2) 0.0033(2) -0.08876(16) 0.0281(8) Uani 1 1 d . . .
C53 C 1.1006(2) 0.1746(2) 0.02578(15) 0.0295(8) Uani 1 1 d . . .
C55 C 1.1025(2) 0.2798(2) 0.08693(17) 0.0380(9) Uani 1 1 d . . .
H55 H 1.1005 0.3013 0.1247 0.046 Uiso 1 1 calc R . .
C56 C 1.1125(3) 0.3311(3) 0.04105(19) 0.0452(11) Uani 1 1 d . . .
H56 H 1.1195 0.3865 0.0465 0.054 Uiso 1 1 calc R . .
C57 C 1.1119(3) 0.2971(3) -0.01318(19) 0.0477(11) Uani 1 1 d . . .
H57 H 1.1158 0.3307 -0.0459 0.057 Uiso 1 1 calc R . .
C59 C 1.3360(2) 0.2258(2) -0.13207(17) 0.0352(9) Uani 1 1 d . . .
C60 C 1.2787(3) 0.2793(3) -0.1620(2) 0.0489(11) Uani 1 1 d . . .
H601 H 1.3012 0.3316 -0.1687 0.073 Uiso 1 1 calc R . .
H602 H 1.2342 0.2850 -0.1376 0.073 Uiso 1 1 calc R . .
H603 H 1.2641 0.2557 -0.1989 0.073 Uiso 1 1 calc R . .
C61 C 1.3615(3) 0.2648(3) -0.07509(18) 0.0484(11) Uani 1 1 d . . .
H611 H 1.3999 0.2316 -0.0566 0.073 Uiso 1 1 calc R . .
H612 H 1.3182 0.2703 -0.0493 0.073 Uiso 1 1 calc R . .
H613 H 1.3826 0.3174 -0.0831 0.073 Uiso 1 1 calc R . .
C62 C 1.4046(2) 0.2168(3) -0.17044(19) 0.0452(10) Uani 1 1 d . . .
H621 H 1.4250 0.2693 -0.1795 0.068 Uiso 1 1 calc R . .
H622 H 1.3901 0.1899 -0.2062 0.068 Uiso 1 1 calc R . .
H623 H 1.4430 0.1853 -0.1504 0.068 Uiso 1 1 calc R . .
C63 C 1.3196(2) -0.2256(2) -0.13709(16) 0.0322(8) Uani 1 1 d . . .
C64 C 1.3865(3) -0.2202(3) -0.17851(19) 0.0455(11) Uani 1 1 d . . .
H641 H 1.3708 -0.1933 -0.2140 0.068 Uiso 1 1 calc R . .
H642 H 1.4042 -0.2738 -0.1878 0.068 Uiso 1 1 calc R . .
H643 H 1.4274 -0.1902 -0.1602 0.068 Uiso 1 1 calc R . .
C65 C 1.3469(3) -0.2652(3) -0.08121(18) 0.0474(11) Uani 1 1 d . . .
H651 H 1.3866 -0.2327 -0.0637 0.071 Uiso 1 1 calc R . .
H652 H 1.3668 -0.3181 -0.0900 0.071 Uiso 1 1 calc R . .
H653 H 1.3048 -0.2701 -0.0543 0.071 Uiso 1 1 calc R . .
C66 C 1.2585(3) -0.2759(3) -0.1655(2) 0.0481(11) Uani 1 1 d . . .
H661 H 1.2147 -0.2790 -0.1400 0.072 Uiso 1 1 calc R . .
H662 H 1.2779 -0.3294 -0.1726 0.072 Uiso 1 1 calc R . .
H663 H 1.2435 -0.2515 -0.2021 0.072 Uiso 1 1 calc R . .
C67 C 1.08655(19) -0.1613(2) 0.01879(14) 0.0276(8) Uani 1 1 d . . .
C69 C 1.0824(2) -0.2723(3) 0.07422(18) 0.0393(9) Uani 1 1 d . . .
H69 H 1.0818 -0.2975 0.1108 0.047 Uiso 1 1 calc R . .
C70 C 1.0825(3) -0.3187(3) 0.02491(19) 0.0443(10) Uani 1 1 d . . .
H70 H 1.0831 -0.3750 0.0269 0.053 Uiso 1 1 calc R . .
C71 C 1.0818(3) -0.2795(3) -0.02659(18) 0.0451(11) Uani 1 1 d . . .
H71 H 1.0798 -0.3100 -0.0610 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F4B 1.589(3) . ?
P1 F3A 1.590(3) . ?
P1 F1A 1.590(3) . ?
P1 F5A 1.591(3) . ?
P1 F6B 1.591(3) . ?
P1 F2B 1.592(3) . ?
P1 F4A 1.593(3) . ?
P1 F3B 1.593(3) . ?
P1 F1B 1.595(3) . ?
P1 F5B 1.595(3) . ?
P1 F6A 1.595(3) . ?
P1 F2A 1.597(3) . ?
P2 F8A 1.583(4) . ?
P2 F11B 1.583(3) . ?
P2 F8B 1.583(4) . ?
P2 F11A 1.584(4) . ?
P2 F9B 1.584(4) . ?
P2 F9A 1.584(4) . ?
P2 F12A 1.586(4) . ?
P2 F12B 1.586(4) . ?
P2 F7B 1.587(3) . ?
P2 F7A 1.587(4) . ?
P2 F10A 1.590(4) . ?
P2 F10B 1.590(4) . ?
Ag1 N37 2.305(3) . ?
Ag1 N1 2.360(3) . ?
Ag1 N18 2.366(3) . ?
Ag1 N54 2.561(3) . ?
Ag2 N51 2.265(3) . ?
Ag2 N15 2.329(3) . ?
Ag2 N32 2.362(3) . ?
Ag2 N68 2.601(3) . ?
N1 N15 1.331(5) . ?
N1 C2 1.350(5) . ?
N15 C14 1.352(5) . ?
N18 C19 1.333(5) . ?
N18 C17 1.352(5) . ?
N22 C17 1.323(5) . ?
N22 C21 1.340(5) . ?
N32 C33 1.340(5) . ?
N32 C31 1.340(5) . ?
N36 C31 1.330(5) . ?
N36 C35 1.345(5) . ?
N37 N51 1.337(5) . ?
N37 C38 1.342(5) . ?
N51 C50 1.333(5) . ?
N54 C55 1.334(5) . ?
N54 C53 1.349(5) . ?
N58 C53 1.329(5) . ?
N58 C57 1.330(6) . ?
N68 C69 1.336(5) . ?
N68 C67 1.343(5) . ?
N72 C71 1.333(6) . ?
N72 C67 1.334(5) . ?
C2 C3 1.401(5) . ?
C2 C17 1.491(5) . ?
C3 C13 1.438(5) . ?
C3 C4 1.484(5) . ?
C4 C5 1.385(5) . ?
C4 C16 1.413(5) . ?
C5 C6 1.422(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(6) . ?
C6 C23 1.538(5) . ?
C7 C8 1.414(5) . ?
C7 H7 0.9500 . ?
C8 C16 1.389(6) . ?
C8 C9 1.420(5) . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.420(5) . ?
C10 C27 1.536(5) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 C16 1.409(5) . ?
C12 C13 1.481(5) . ?
C13 C14 1.404(5) . ?
C14 C31 1.483(5) . ?
C19 C20 1.378(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C25 1.533(6) . ?
C23 C24 1.535(6) . ?
C23 C26 1.543(5) . ?
C24 H241 0.9800 . ?
C24 H242 0.9800 . ?
C24 H243 0.9800 . ?
C25 H251 0.9800 . ?
C25 H252 0.9800 . ?
C25 H253 0.9800 . ?
C26 H261 0.9800 . ?
C26 H262 0.9800 . ?
C26 H263 0.9800 . ?
C27 C29 1.523(6) . ?
C27 C30 1.540(6) . ?
C27 C28 1.544(6) . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C38 C39 1.406(5) . ?
C38 C53 1.489(5) . ?
C39 C49 1.424(6) . ?
C39 C40 1.470(5) . ?
C40 C41 1.380(5) . ?
C40 C52 1.405(5) . ?
C41 C42 1.435(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(6) . ?
C42 C59 1.530(5) . ?
C43 C44 1.415(5) . ?
C43 H43 0.9500 . ?
C44 C52 1.405(5) . ?
C44 C45 1.411(5) . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.424(5) . ?
C46 C63 1.530(5) . ?
C47 C48 1.394(5) . ?
C47 H47 0.9500 . ?
C48 C52 1.402(5) . ?
C48 C49 1.464(5) . ?
C49 C50 1.407(5) . ?
C50 C67 1.478(5) . ?
C55 C56 1.383(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C59 C62 1.520(6) . ?
C59 C60 1.526(6) . ?
C59 C61 1.544(6) . ?
C60 H601 0.9800 . ?
C60 H602 0.9800 . ?
C60 H603 0.9800 . ?
C61 H611 0.9800 . ?
C61 H612 0.9800 . ?
C61 H613 0.9800 . ?
C62 H621 0.9800 . ?
C62 H622 0.9800 . ?
C62 H623 0.9800 . ?
C63 C66 1.525(6) . ?
C63 C64 1.535(5) . ?
C63 C65 1.536(6) . ?
C64 H641 0.9800 . ?
C64 H642 0.9800 . ?
C64 H643 0.9800 . ?
C65 H651 0.9800 . ?
C65 H652 0.9800 . ?
C65 H653 0.9800 . ?
C66 H661 0.9800 . ?
C66 H662 0.9800 . ?
C66 H663 0.9800 . ?
C69 C70 1.386(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.365(6) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3A P1 F1A 91.7(3) . . ?
F3A P1 F5A 90.6(4) . . ?
F1A P1 F5A 90.7(3) . . ?
F4B P1 F6B 91.6(4) . . ?
F4B P1 F2B 92.1(3) . . ?
F6B P1 F2B 90.9(3) . . ?
F3A P1 F4A 178.2(4) . . ?
F1A P1 F4A 88.0(3) . . ?
F5A P1 F4A 87.6(4) . . ?
F4B P1 F3B 177.6(4) . . ?
F6B P1 F3B 90.7(4) . . ?
F2B P1 F3B 88.4(3) . . ?
F4B P1 F1B 87.9(3) . . ?
F6B P1 F1B 90.5(3) . . ?
F2B P1 F1B 178.6(3) . . ?
F3B P1 F1B 91.5(3) . . ?
F4B P1 F5B 87.6(4) . . ?
F6B P1 F5B 179.0(5) . . ?
F2B P1 F5B 88.4(4) . . ?
F3B P1 F5B 90.1(4) . . ?
F1B P1 F5B 90.2(3) . . ?
F3A P1 F6A 90.7(4) . . ?
F1A P1 F6A 90.7(3) . . ?
F5A P1 F6A 178.1(5) . . ?
F4A P1 F6A 91.1(4) . . ?
F3A P1 F2A 88.4(2) . . ?
F1A P1 F2A 178.8(3) . . ?
F5A P1 F2A 88.1(3) . . ?
F4A P1 F2A 91.8(3) . . ?
F6A P1 F2A 90.5(3) . . ?
F8A P2 F11B 104.4(7) . . ?
F11B P2 F8B 90.5(4) . . ?
F8A P2 F11A 90.5(4) . . ?
F11B P2 F9B 90.7(3) . . ?
F8B P2 F9B 90.7(3) . . ?
F8A P2 F9A 90.7(3) . . ?
F11A P2 F9A 90.6(4) . . ?
F8A P2 F12A 88.9(4) . . ?
F11A P2 F12A 179.3(5) . . ?
F9A P2 F12A 88.9(4) . . ?
F11B P2 F12B 179.2(5) . . ?
F8B P2 F12B 88.8(4) . . ?
F9B P2 F12B 88.9(4) . . ?
F11B P2 F7B 89.1(3) . . ?
F8B P2 F7B 179.6(4) . . ?
F9B P2 F7B 89.3(3) . . ?
F12B P2 F7B 91.5(4) . . ?
F8A P2 F7A 179.6(4) . . ?
F11A P2 F7A 89.0(4) . . ?
F9A P2 F7A 89.3(3) . . ?
F12A P2 F7A 91.6(4) . . ?
F8A P2 F10A 89.1(3) . . ?
F11A P2 F10A 88.8(4) . . ?
F9A P2 F10A 179.4(4) . . ?
F12A P2 F10A 91.6(4) . . ?
F7A P2 F10A 90.9(3) . . ?
F11B P2 F10B 88.8(3) . . ?
F8B P2 F10B 89.2(3) . . ?
F9B P2 F10B 179.5(4) . . ?
F12B P2 F10B 91.6(4) . . ?
F7B P2 F10B 90.9(3) . . ?
N37 Ag1 N1 121.89(11) . . ?
N37 Ag1 N18 167.68(10) . . ?
N1 Ag1 N18 69.35(11) . . ?
N37 Ag1 N54 69.21(10) . . ?
N1 Ag1 N54 160.26(10) . . ?
N18 Ag1 N54 101.70(11) . . ?
N51 Ag2 N15 124.03(12) . . ?
N51 Ag2 N32 164.21(11) . . ?
N15 Ag2 N32 69.72(11) . . ?
N51 Ag2 N68 69.50(11) . . ?
N15 Ag2 N68 159.81(11) . . ?
N32 Ag2 N68 99.69(11) . . ?
N15 N1 C2 121.2(3) . . ?
N15 N1 Ag1 118.3(2) . . ?
C2 N1 Ag1 119.4(2) . . ?
N1 N15 C14 121.4(3) . . ?
N1 N15 Ag2 118.0(2) . . ?
C14 N15 Ag2 119.4(2) . . ?
C19 N18 C17 116.2(3) . . ?
C19 N18 Ag1 124.6(3) . . ?
C17 N18 Ag1 116.6(2) . . ?
C17 N22 C21 117.0(3) . . ?
C33 N32 C31 116.5(3) . . ?
C33 N32 Ag2 123.5(3) . . ?
C31 N32 Ag2 115.6(2) . . ?
C31 N36 C35 117.2(3) . . ?
N51 N37 C38 121.2(3) . . ?
N51 N37 Ag1 118.88(19) . . ?
C38 N37 Ag1 119.5(2) . . ?
C50 N51 N37 120.9(3) . . ?
C50 N51 Ag2 119.7(2) . . ?
N37 N51 Ag2 118.85(19) . . ?
C55 N54 C53 115.7(3) . . ?
C55 N54 Ag1 126.4(3) . . ?
C53 N54 Ag1 104.3(2) . . ?
C53 N58 C57 116.7(4) . . ?
C69 N68 C67 116.0(3) . . ?
C69 N68 Ag2 126.6(3) . . ?
C67 N68 Ag2 101.5(2) . . ?
C71 N72 C67 115.5(4) . . ?
N1 C2 C3 121.1(3) . . ?
N1 C2 C17 112.7(3) . . ?
C3 C2 C17 126.1(3) . . ?
C2 C3 C13 117.6(3) . . ?
C2 C3 C4 134.5(3) . . ?
C13 C3 C4 107.8(3) . . ?
C5 C4 C16 118.3(3) . . ?
C5 C4 C3 136.4(3) . . ?
C16 C4 C3 105.3(3) . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 C23 122.3(3) . . ?
C5 C6 C23 117.7(3) . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C16 C8 C7 117.3(3) . . ?
C16 C8 C9 116.8(3) . . ?
C7 C8 C9 125.9(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 C27 121.6(3) . . ?
C11 C10 C27 118.5(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C16 117.7(3) . . ?
C11 C12 C13 137.1(3) . . ?
C16 C12 C13 105.2(3) . . ?
C14 C13 C3 117.5(3) . . ?
C14 C13 C12 134.2(3) . . ?
C3 C13 C12 108.3(3) . . ?
N15 C14 C13 121.0(3) . . ?
N15 C14 C31 112.7(3) . . ?
C13 C14 C31 126.3(3) . . ?
C8 C16 C12 123.8(3) . . ?
C8 C16 C4 122.9(3) . . ?
C12 C16 C4 113.3(3) . . ?
N22 C17 N18 125.0(3) . . ?
N22 C17 C2 117.5(3) . . ?
N18 C17 C2 117.5(3) . . ?
N18 C19 C20 123.3(4) . . ?
N18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 115.7(4) . . ?
C19 C20 H20 122.2 . . ?
C21 C20 H20 122.2 . . ?
N22 C21 C20 122.7(4) . . ?
N22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C25 C23 C24 109.3(4) . . ?
C25 C23 C6 110.6(3) . . ?
C24 C23 C6 108.9(3) . . ?
C25 C23 C26 108.0(3) . . ?
C24 C23 C26 108.4(3) . . ?
C6 C23 C26 111.6(3) . . ?
C23 C24 H241 109.5 . . ?
C23 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C23 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C23 C25 H251 109.5 . . ?
C23 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C23 C26 H261 109.5 . . ?
C23 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C23 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
C29 C27 C10 111.2(3) . . ?
C29 C27 C30 109.3(4) . . ?
C10 C27 C30 108.6(3) . . ?
C29 C27 C28 107.6(3) . . ?
C10 C27 C28 111.9(3) . . ?
C30 C27 C28 108.3(3) . . ?
C27 C28 H281 109.5 . . ?
C27 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C27 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C27 C29 H291 109.5 . . ?
C27 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C27 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C27 C30 H301 109.5 . . ?
C27 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C27 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
N36 C31 N32 125.1(3) . . ?
N36 C31 C14 117.3(3) . . ?
N32 C31 C14 117.5(3) . . ?
N32 C33 C34 122.6(4) . . ?
N32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 116.5(4) . . ?
C35 C34 H34 121.7 . . ?
C33 C34 H34 121.7 . . ?
N36 C35 C34 121.9(4) . . ?
N36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
N37 C38 C39 121.4(3) . . ?
N37 C38 C53 114.9(3) . . ?
C39 C38 C53 123.7(3) . . ?
C38 C39 C49 117.4(3) . . ?
C38 C39 C40 134.5(4) . . ?
C49 C39 C40 108.0(3) . . ?
C41 C40 C52 118.2(3) . . ?
C41 C40 C39 136.1(4) . . ?
C52 C40 C39 105.5(3) . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 C59 122.5(3) . . ?
C41 C42 C59 117.9(3) . . ?
C42 C43 C44 121.7(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C52 C44 C45 116.8(3) . . ?
C52 C44 C43 116.3(3) . . ?
C45 C44 C43 126.8(4) . . ?
C46 C45 C44 121.9(3) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 119.2(3) . . ?
C45 C46 C63 122.4(3) . . ?
C47 C46 C63 118.3(3) . . ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C52 117.9(3) . . ?
C47 C48 C49 136.2(3) . . ?
C52 C48 C49 105.7(3) . . ?
C50 C49 C39 117.3(3) . . ?
C50 C49 C48 134.3(4) . . ?
C39 C49 C48 108.2(3) . . ?
N51 C50 C49 121.8(3) . . ?
N51 C50 C67 115.2(3) . . ?
C49 C50 C67 123.0(3) . . ?
C48 C52 C44 123.3(3) . . ?
C48 C52 C40 112.6(3) . . ?
C44 C52 C40 123.8(3) . . ?
N58 C53 N54 125.9(4) . . ?
N58 C53 C38 117.3(3) . . ?
N54 C53 C38 116.8(3) . . ?
N54 C55 C56 122.8(4) . . ?
N54 C55 H55 118.6 . . ?
C56 C55 H55 118.6 . . ?
C57 C56 C55 116.3(4) . . ?
C57 C56 H56 121.9 . . ?
C55 C56 H56 121.9 . . ?
N58 C57 C56 122.4(4) . . ?
N58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C62 C59 C60 109.1(3) . . ?
C62 C59 C42 111.9(3) . . ?
C60 C59 C42 108.9(3) . . ?
C62 C59 C61 108.1(3) . . ?
C60 C59 C61 109.4(4) . . ?
C42 C59 C61 109.5(3) . . ?
C59 C60 H601 109.5 . . ?
C59 C60 H602 109.5 . . ?
H601 C60 H602 109.5 . . ?
C59 C60 H603 109.5 . . ?
H601 C60 H603 109.5 . . ?
H602 C60 H603 109.5 . . ?
C59 C61 H611 109.5 . . ?
C59 C61 H612 109.5 . . ?
H611 C61 H612 109.5 . . ?
C59 C61 H613 109.5 . . ?
H611 C61 H613 109.5 . . ?
H612 C61 H613 109.5 . . ?
C59 C62 H621 109.5 . . ?
C59 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
C59 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?
C66 C63 C46 109.7(3) . . ?
C66 C63 C64 108.3(3) . . ?
C46 C63 C64 111.7(3) . . ?
C66 C63 C65 110.2(4) . . ?
C46 C63 C65 108.8(3) . . ?
C64 C63 C65 108.1(3) . . ?
C63 C64 H641 109.5 . . ?
C63 C64 H642 109.5 . . ?
H641 C64 H642 109.5 . . ?
C63 C64 H643 109.5 . . ?
H641 C64 H643 109.5 . . ?
H642 C64 H643 109.5 . . ?
C63 C65 H651 109.5 . . ?
C63 C65 H652 109.5 . . ?
H651 C65 H652 109.5 . . ?
C63 C65 H653 109.5 . . ?
H651 C65 H653 109.5 . . ?
H652 C65 H653 109.5 . . ?
C63 C66 H661 109.5 . . ?
C63 C66 H662 109.5 . . ?
H661 C66 H662 109.5 . . ?
C63 C66 H663 109.5 . . ?
H661 C66 H663 109.5 . . ?
H662 C66 H663 109.5 . . ?
N72 C67 N68 126.4(4) . . ?
N72 C67 C50 116.6(3) . . ?
N68 C67 C50 117.0(3) . . ?
N68 C69 C70 121.9(4) . . ?
N68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C71 C70 C69 116.8(4) . . ?
C71 C70 H70 121.6 . . ?
C69 C70 H70 121.6 . . ?
N72 C71 C70 123.3(4) . . ?
N72 C71 H71 118.4 . . ?
C70 C71 H71 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N37 Ag1 N1 N15 1.5(3) . . . . ?
N18 Ag1 N1 N15 175.9(3) . . . . ?
N54 Ag1 N1 N15 -118.2(3) . . . . ?
N37 Ag1 N1 C2 -166.6(2) . . . . ?
N18 Ag1 N1 C2 7.7(2) . . . . ?
N54 Ag1 N1 C2 73.6(4) . . . . ?
C2 N1 N15 C14 0.6(5) . . . . ?
Ag1 N1 N15 C14 -167.4(3) . . . . ?
C2 N1 N15 Ag2 168.0(3) . . . . ?
Ag1 N1 N15 Ag2 0.0(3) . . . . ?
N51 Ag2 N15 N1 -2.0(3) . . . . ?
N32 Ag2 N15 N1 -173.3(3) . . . . ?
N68 Ag2 N15 N1 125.7(3) . . . . ?
N51 Ag2 N15 C14 165.6(2) . . . . ?
N32 Ag2 N15 C14 -5.6(2) . . . . ?
N68 Ag2 N15 C14 -66.6(4) . . . . ?
N37 Ag1 N18 C19 -35.9(7) . . . . ?
N1 Ag1 N18 C19 167.2(3) . . . . ?
N54 Ag1 N18 C19 5.5(3) . . . . ?
N37 Ag1 N18 C17 163.2(4) . . . . ?
N1 Ag1 N18 C17 6.3(2) . . . . ?
N54 Ag1 N18 C17 -155.3(2) . . . . ?
N51 Ag2 N32 C33 43.0(6) . . . . ?
N15 Ag2 N32 C33 -164.6(3) . . . . ?
N68 Ag2 N32 C33 -2.4(3) . . . . ?
N51 Ag2 N32 C31 -161.5(3) . . . . ?
N15 Ag2 N32 C31 -9.1(2) . . . . ?
N68 Ag2 N32 C31 153.1(3) . . . . ?
N1 Ag1 N37 N51 -0.9(3) . . . . ?
N18 Ag1 N37 N51 -155.3(4) . . . . ?
N54 Ag1 N37 N51 160.8(2) . . . . ?
N1 Ag1 N37 C38 -173.5(2) . . . . ?
N18 Ag1 N37 C38 32.1(6) . . . . ?
N54 Ag1 N37 C38 -11.8(2) . . . . ?
C38 N37 N51 C50 0.1(5) . . . . ?
Ag1 N37 N51 C50 -172.3(2) . . . . ?
C38 N37 N51 Ag2 171.4(2) . . . . ?
Ag1 N37 N51 Ag2 -1.0(3) . . . . ?
N15 Ag2 N51 C50 174.1(2) . . . . ?
N32 Ag2 N51 C50 -37.6(5) . . . . ?
N68 Ag2 N51 C50 11.0(2) . . . . ?
N15 Ag2 N51 N37 2.7(3) . . . . ?
N32 Ag2 N51 N37 151.0(4) . . . . ?
N68 Ag2 N51 N37 -160.4(2) . . . . ?
N37 Ag1 N54 C55 166.2(3) . . . . ?
N1 Ag1 N54 C55 -65.8(5) . . . . ?
N18 Ag1 N54 C55 -5.1(3) . . . . ?
N37 Ag1 N54 C53 28.2(2) . . . . ?
N1 Ag1 N54 C53 156.2(3) . . . . ?
N18 Ag1 N54 C53 -143.1(2) . . . . ?
N51 Ag2 N68 C69 -163.7(4) . . . . ?
N15 Ag2 N68 C69 60.7(5) . . . . ?
N32 Ag2 N68 C69 4.3(3) . . . . ?
N51 Ag2 N68 C67 -28.7(2) . . . . ?
N15 Ag2 N68 C67 -164.3(3) . . . . ?
N32 Ag2 N68 C67 139.3(2) . . . . ?
N15 N1 C2 C3 -4.7(5) . . . . ?
Ag1 N1 C2 C3 163.1(2) . . . . ?
N15 N1 C2 C17 173.2(3) . . . . ?
Ag1 N1 C2 C17 -19.0(4) . . . . ?
N1 C2 C3 C13 4.9(5) . . . . ?
C17 C2 C3 C13 -172.7(3) . . . . ?
N1 C2 C3 C4 -175.5(4) . . . . ?
C17 C2 C3 C4 6.9(6) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C13 C3 C4 C5 178.2(4) . . . . ?
C2 C3 C4 C16 179.4(4) . . . . ?
C13 C3 C4 C16 -0.9(4) . . . . ?
C16 C4 C5 C6 0.8(5) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
C4 C5 C6 C23 175.6(3) . . . . ?
C5 C6 C7 C8 1.3(6) . . . . ?
C23 C6 C7 C8 -175.8(4) . . . . ?
C6 C7 C8 C16 -0.2(6) . . . . ?
C6 C7 C8 C9 176.7(4) . . . . ?
C16 C8 C9 C10 0.9(6) . . . . ?
C7 C8 C9 C10 -176.0(4) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C8 C9 C10 C27 174.9(4) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C27 C10 C11 C12 -175.6(3) . . . . ?
C10 C11 C12 C16 0.1(5) . . . . ?
C10 C11 C12 C13 177.8(4) . . . . ?
C2 C3 C13 C14 -1.2(4) . . . . ?
C4 C3 C13 C14 179.1(3) . . . . ?
C2 C3 C13 C12 -179.9(3) . . . . ?
C4 C3 C13 C12 0.4(4) . . . . ?
C11 C12 C13 C14 4.0(7) . . . . ?
C16 C12 C13 C14 -178.1(4) . . . . ?
C11 C12 C13 C3 -177.6(4) . . . . ?
C16 C12 C13 C3 0.3(4) . . . . ?
N1 N15 C14 C13 3.2(5) . . . . ?
Ag2 N15 C14 C13 -164.0(3) . . . . ?
N1 N15 C14 C31 -174.9(3) . . . . ?
Ag2 N15 C14 C31 17.9(4) . . . . ?
C3 C13 C14 N15 -2.8(5) . . . . ?
C12 C13 C14 N15 175.6(4) . . . . ?
C3 C13 C14 C31 175.1(3) . . . . ?
C12 C13 C14 C31 -6.6(6) . . . . ?
C7 C8 C16 C12 177.6(4) . . . . ?
C9 C8 C16 C12 0.4(6) . . . . ?
C7 C8 C16 C4 -0.6(6) . . . . ?
C9 C8 C16 C4 -177.7(4) . . . . ?
C11 C12 C16 C8 -0.9(6) . . . . ?
C13 C12 C16 C8 -179.3(4) . . . . ?
C11 C12 C16 C4 177.4(3) . . . . ?
C13 C12 C16 C4 -1.0(4) . . . . ?
C5 C4 C16 C8 0.3(6) . . . . ?
C3 C4 C16 C8 179.6(4) . . . . ?
C5 C4 C16 C12 -178.1(3) . . . . ?
C3 C4 C16 C12 1.2(4) . . . . ?
C21 N22 C17 N18 3.7(5) . . . . ?
C21 N22 C17 C2 -177.8(3) . . . . ?
C19 N18 C17 N22 -2.6(5) . . . . ?
Ag1 N18 C17 N22 159.9(3) . . . . ?
C19 N18 C17 C2 178.9(3) . . . . ?
Ag1 N18 C17 C2 -18.6(4) . . . . ?
N1 C2 C17 N22 -153.9(3) . . . . ?
C3 C2 C17 N22 23.9(5) . . . . ?
N1 C2 C17 N18 24.8(4) . . . . ?
C3 C2 C17 N18 -157.5(3) . . . . ?
C17 N18 C19 C20 -1.1(6) . . . . ?
Ag1 N18 C19 C20 -162.0(3) . . . . ?
N18 C19 C20 C21 3.3(6) . . . . ?
C17 N22 C21 C20 -1.1(6) . . . . ?
C19 C20 C21 N22 -2.1(6) . . . . ?
C7 C6 C23 C25 -123.0(4) . . . . ?
C5 C6 C23 C25 59.9(5) . . . . ?
C7 C6 C23 C24 116.9(4) . . . . ?
C5 C6 C23 C24 -60.2(4) . . . . ?
C7 C6 C23 C26 -2.8(5) . . . . ?
C5 C6 C23 C26 -179.9(3) . . . . ?
C9 C10 C27 C29 124.4(4) . . . . ?
C11 C10 C27 C29 -58.9(5) . . . . ?
C9 C10 C27 C30 -115.4(4) . . . . ?
C11 C10 C27 C30 61.3(5) . . . . ?
C9 C10 C27 C28 4.0(5) . . . . ?
C11 C10 C27 C28 -179.3(3) . . . . ?
C35 N36 C31 N32 -2.7(5) . . . . ?
C35 N36 C31 C14 -179.2(3) . . . . ?
C33 N32 C31 N36 2.9(5) . . . . ?
Ag2 N32 C31 N36 -154.4(3) . . . . ?
C33 N32 C31 C14 179.3(3) . . . . ?
Ag2 N32 C31 C14 22.0(4) . . . . ?
N15 C14 C31 N36 150.3(3) . . . . ?
C13 C14 C31 N36 -27.8(5) . . . . ?
N15 C14 C31 N32 -26.4(4) . . . . ?
C13 C14 C31 N32 155.5(3) . . . . ?
C31 N32 C33 C34 -0.4(6) . . . . ?
Ag2 N32 C33 C34 154.9(3) . . . . ?
N32 C33 C34 C35 -1.9(6) . . . . ?
C31 N36 C35 C34 0.1(6) . . . . ?
C33 C34 C35 N36 2.0(6) . . . . ?
N51 N37 C38 C39 -0.2(5) . . . . ?
Ag1 N37 C38 C39 172.2(2) . . . . ?
N51 N37 C38 C53 -178.2(3) . . . . ?
Ag1 N37 C38 C53 -5.8(4) . . . . ?
N37 C38 C39 C49 -0.2(5) . . . . ?
C53 C38 C39 C49 177.6(3) . . . . ?
N37 C38 C39 C40 -174.5(4) . . . . ?
C53 C38 C39 C40 3.4(6) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C49 C39 C40 C41 -173.7(4) . . . . ?
C38 C39 C40 C52 175.6(4) . . . . ?
C49 C39 C40 C52 0.9(4) . . . . ?
C52 C40 C41 C42 0.1(5) . . . . ?
C39 C40 C41 C42 174.2(4) . . . . ?
C40 C41 C42 C43 1.3(5) . . . . ?
C40 C41 C42 C59 -177.2(3) . . . . ?
C41 C42 C43 C44 -3.0(6) . . . . ?
C59 C42 C43 C44 175.5(4) . . . . ?
C42 C43 C44 C52 3.0(6) . . . . ?
C42 C43 C44 C45 -173.5(4) . . . . ?
C52 C44 C45 C46 -4.0(6) . . . . ?
C43 C44 C45 C46 172.5(4) . . . . ?
C44 C45 C46 C47 4.1(5) . . . . ?
C44 C45 C46 C63 -174.3(4) . . . . ?
C45 C46 C47 C48 -1.8(5) . . . . ?
C63 C46 C47 C48 176.7(3) . . . . ?
C46 C47 C48 C52 -0.4(5) . . . . ?
C46 C47 C48 C49 -173.8(4) . . . . ?
C38 C39 C49 C50 0.6(4) . . . . ?
C40 C39 C49 C50 176.3(3) . . . . ?
C38 C39 C49 C48 -175.8(3) . . . . ?
C40 C39 C49 C48 -0.1(4) . . . . ?
C47 C48 C49 C50 -2.4(7) . . . . ?
C52 C48 C49 C50 -176.4(4) . . . . ?
C47 C48 C49 C39 173.2(4) . . . . ?
C52 C48 C49 C39 -0.8(4) . . . . ?
N37 N51 C50 C49 0.3(5) . . . . ?
Ag2 N51 C50 C49 -170.9(2) . . . . ?
N37 N51 C50 C67 179.1(3) . . . . ?
Ag2 N51 C50 C67 7.9(4) . . . . ?
C39 C49 C50 N51 -0.7(5) . . . . ?
C48 C49 C50 N51 174.5(4) . . . . ?
C39 C49 C50 C67 -179.4(3) . . . . ?
C48 C49 C50 C67 -4.2(6) . . . . ?
C47 C48 C52 C44 0.4(6) . . . . ?
C49 C48 C52 C44 175.7(3) . . . . ?
C47 C48 C52 C40 -173.8(3) . . . . ?
C49 C48 C52 C40 1.5(4) . . . . ?
C45 C44 C52 C48 1.7(6) . . . . ?
C43 C44 C52 C48 -175.2(4) . . . . ?
C45 C44 C52 C40 175.3(4) . . . . ?
C43 C44 C52 C40 -1.6(6) . . . . ?
C41 C40 C52 C48 174.3(3) . . . . ?
C39 C40 C52 C48 -1.5(4) . . . . ?
C41 C40 C52 C44 0.1(6) . . . . ?
C39 C40 C52 C44 -175.7(4) . . . . ?
C57 N58 C53 N54 4.7(6) . . . . ?
C57 N58 C53 C38 -174.3(4) . . . . ?
C55 N54 C53 N58 -5.5(6) . . . . ?
Ag1 N54 C53 N58 137.8(3) . . . . ?
C55 N54 C53 C38 173.5(3) . . . . ?
Ag1 N54 C53 C38 -43.2(3) . . . . ?
N37 C38 C53 N58 -143.8(3) . . . . ?
C39 C38 C53 N58 38.2(5) . . . . ?
N37 C38 C53 N54 37.1(5) . . . . ?
C39 C38 C53 N54 -140.9(4) . . . . ?
C53 N54 C55 C56 1.5(6) . . . . ?
Ag1 N54 C55 C56 -132.5(4) . . . . ?
N54 C55 C56 C57 2.6(7) . . . . ?
C53 N58 C57 C56 0.1(6) . . . . ?
C55 C56 C57 N58 -3.5(7) . . . . ?
C43 C42 C59 C62 -4.1(5) . . . . ?
C41 C42 C59 C62 174.4(3) . . . . ?
C43 C42 C59 C60 116.6(4) . . . . ?
C41 C42 C59 C60 -64.9(4) . . . . ?
C43 C42 C59 C61 -123.8(4) . . . . ?
C41 C42 C59 C61 54.6(5) . . . . ?
C45 C46 C63 C66 -119.4(4) . . . . ?
C47 C46 C63 C66 62.2(4) . . . . ?
C45 C46 C63 C64 0.7(5) . . . . ?
C47 C46 C63 C64 -177.7(3) . . . . ?
C45 C46 C63 C65 119.9(4) . . . . ?
C47 C46 C63 C65 -58.5(5) . . . . ?
C71 N72 C67 N68 -4.3(6) . . . . ?
C71 N72 C67 C50 175.3(3) . . . . ?
C69 N68 C67 N72 5.5(6) . . . . ?
Ag2 N68 C67 N72 -135.4(3) . . . . ?
C69 N68 C67 C50 -174.2(3) . . . . ?
Ag2 N68 C67 C50 45.0(3) . . . . ?
N51 C50 C67 N72 139.2(3) . . . . ?
C49 C50 C67 N72 -42.0(5) . . . . ?
N51 C50 C67 N68 -41.1(4) . . . . ?
C49 C50 C67 N68 137.7(4) . . . . ?
C67 N68 C69 C70 -2.4(6) . . . . ?
Ag2 N68 C69 C70 127.2(4) . . . . ?
N68 C69 C70 C71 -1.3(7) . . . . ?
C67 N72 C71 C70 0.0(6) . . . . ?
C69 C70 C71 N72 2.5(7) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974472'
#######################################################################
#
#                 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_VIII
# SG0906

# start Validation Reply Form
_vrf_CHEMW03_VIII                
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent, but 
solvent content included in formula of crystal. 
See _refine_special_details
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             09-04-16

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C60 H56 Ag2 N12 2+, 2(F6 Sb 1-), C3 H6 O, 0.5(C6 H6), 0.5(C6 H14)'
_chemical_formula_sum            'C69 H72 Ag2 F12 N12 O Sb2'
_chemical_formula_weight         1772.52
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 276 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 288 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ag Ag 8 -0.8971 1.1015
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 48 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 48 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 4 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Sb Sb 8 -0.5866 1.5461
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12

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

_cell_length_a                   23.2507(3)
_cell_length_b                   17.2660(3)
_cell_length_c                   17.6490(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7458(10)
_cell_angle_gamma                90.00
_cell_volume                     7081.84(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    147090
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3528
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.899

_exptl_special_details           
;
Solvent used: acetone / hexane / benzene
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 0.962(1)
Frames collected: 513
Seconds exposure per frame: 96
Degrees rotation per frame: 1.2
Crystal-Detector distance (mm): 31.0
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            75629
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.47
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             8370
_reflns_number_gt                7293
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'

_refine_special_details          
; 
The asymmetric unit contains half of a dinuclear cation, which sits across 
a mirror plane perpendicular to the Ag...Ag axis, two half anions, both of 
which sit on mirror planes and one of which is disordered, and one half of 
a molecule of acetone, which also sits across a mirror plane.  There are two 
symmetry-independent voids in the unit cell, both of which are situated 
about inversion centres.  Based on the distribution of residual electron 
density peaks, the larger void appears to contain a highly disordered hexane 
molecule, while the other possibly contains a disordered benzene molecule.  
As a result of disorder, attempts to model these solvent molecules were 
unsatisfactory.  Therefore, the SQUEEZE routine of the program PLATON was 
employed.   This procedure, which allows the disordered solvent molecule to 
be omitted entirely from the subsequent refinement model, gave substantially 
improved refinement results and there were no significant peaks of residual 
electron density to be found in the voids of the structure.  When the 
disordered solvent molecules are omitted from the model, each unit cell 
contains two cavities of 365 Å³ and two cavities of 240 Å³, all 
situated about centres of inversion.  The electron count in the larger 
cavity was calculated to be approximately 60 e, while that in the smaller 
cavity is approximately 47 e.  Allowing for one molecule of hexane in the 
larger cavity and one molecule of benzene in the smaller cavity yields 50 
and 42 e, respectively, and this estimate was used in the subsequent 
calculation of the empirical formula, formula weight, density, linear 
absorption coefficient and F(000).  Thus the ratio of cations: 
anions:acetone:hexane:benzene in the structure is 1:2:1:0.5:0.5.

One of the anions is disordered over two orientations.  Two sets of 
positions were defined for the symmetry-unique F-atoms of this anion and 
the site occupation factor of the major orientation refined to 0.567(12). 
Similarity restraints were applied to all Sb-F bond lengths in both anions 
and the F...F distances in the ordered anion, while neighbouring F-atoms 
were restrained to have similar atomic displacement parameters.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.000 0.500 365 60 ' '
2 0.500 0.000 0.500 240 47 ' '
3 0.000 0.500 0.500 240 47 ' '
4 0.500 0.500 0.500 365 60 ' '
_platon_squeeze_details          
; See _refine_special_details 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+34.5226P] 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     SHELXL
_refine_ls_extinction_coef       0.00026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8369
_refine_ls_number_parameters     472
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.203
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.104

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 0.375186(12) 0.10220(2) 0.009225(18) 0.04091(11) Uani 1 1 d . . .
N1 N 0.44458(12) 0.03896(18) -0.05484(16) 0.0287(6) Uani 1 1 d . . .
N11 N 0.42107(14) 0.19305(19) -0.0883(2) 0.0375(8) Uani 1 1 d . . .
N15 N 0.52310(17) 0.2042(2) -0.0955(3) 0.0598(13) Uani 1 1 d . . .
N20 N 0.30398(12) 0.03866(17) 0.07729(17) 0.0280(6) Uani 1 1 d . . .
N30 N 0.31992(16) 0.1923(2) 0.0770(2) 0.0421(9) Uani 1 1 d . . .
N34 N 0.22762(14) 0.20571(17) 0.12905(19) 0.0327(7) Uani 1 1 d . . .
C2 C 0.48044(14) 0.0785(2) -0.0986(2) 0.0283(7) Uani 1 1 d . . .
C3 C 0.51919(14) 0.0410(2) -0.14538(19) 0.0262(7) Uani 1 1 d . . .
C4 C 0.56116(14) 0.0685(2) -0.20134(19) 0.0259(7) Uani 1 1 d . . .
C5 C 0.57631(15) 0.1380(2) -0.2331(2) 0.0313(8) Uani 1 1 d . . .
H5 H 0.5600 0.1847 -0.2152 0.038 Uiso 1 1 calc R . .
C6 C 0.61632(15) 0.1405(2) -0.2926(2) 0.0310(7) Uani 1 1 d . . .
C7 C 0.64044(15) 0.0726(2) -0.3183(2) 0.0297(7) Uani 1 1 d . . .
H7 H 0.6685 0.0749 -0.3563 0.036 Uiso 1 1 calc R . .
C8 C 0.6243(2) 0.0000 -0.2894(3) 0.0272(10) Uani 1 2 d S . .
C9 C 0.5845(2) 0.0000 -0.2315(3) 0.0241(9) Uani 1 2 d S . .
C10 C 0.47453(16) 0.1643(2) -0.0937(2) 0.0363(9) Uani 1 1 d . . .
C12 C 0.4169(2) 0.2704(3) -0.0909(3) 0.0525(12) Uani 1 1 d . . .
H12 H 0.3799 0.2935 -0.0890 0.063 Uiso 1 1 calc R . .
C13 C 0.4644(3) 0.3177(3) -0.0962(4) 0.079(2) Uani 1 1 d . . .
H13 H 0.4610 0.3724 -0.0995 0.095 Uiso 1 1 calc R . .
C14 C 0.5170(2) 0.2810(3) -0.0965(4) 0.084(2) Uani 1 1 d . . .
H14 H 0.5507 0.3121 -0.0975 0.101 Uiso 1 1 calc R . .
C16 C 0.62973(17) 0.2192(2) -0.3284(3) 0.0402(9) Uani 1 1 d . . .
C17 C 0.6568(2) 0.2730(3) -0.2690(3) 0.0576(13) Uani 1 1 d . . .
H171 H 0.6917 0.2490 -0.2472 0.086 Uiso 1 1 calc R . .
H172 H 0.6294 0.2823 -0.2289 0.086 Uiso 1 1 calc R . .
H173 H 0.6667 0.3223 -0.2928 0.086 Uiso 1 1 calc R . .
C18 C 0.57282(19) 0.2544(3) -0.3599(3) 0.0540(12) Uani 1 1 d . . .
H181 H 0.5805 0.3049 -0.3829 0.081 Uiso 1 1 calc R . .
H182 H 0.5461 0.2611 -0.3185 0.081 Uiso 1 1 calc R . .
H183 H 0.5557 0.2197 -0.3982 0.081 Uiso 1 1 calc R . .
C19 C 0.6702(2) 0.2107(3) -0.3955(3) 0.0556(13) Uani 1 1 d . . .
H191 H 0.7061 0.1857 -0.3780 0.083 Uiso 1 1 calc R . .
H192 H 0.6788 0.2620 -0.4160 0.083 Uiso 1 1 calc R . .
H193 H 0.6515 0.1789 -0.4351 0.083 Uiso 1 1 calc R . .
C21 C 0.27121(14) 0.0787(2) 0.12422(19) 0.0254(7) Uani 1 1 d . . .
C22 C 0.23833(13) 0.04132(19) 0.17892(19) 0.0247(7) Uani 1 1 d . . .
C23 C 0.20193(15) 0.0687(2) 0.2413(2) 0.0292(7) Uani 1 1 d . . .
C24 C 0.18362(16) 0.1387(2) 0.2701(2) 0.0322(8) Uani 1 1 d . . .
H24 H 0.1965 0.1857 0.2483 0.039 Uiso 1 1 calc R . .
C25 C 0.14592(16) 0.1413(2) 0.3316(2) 0.0320(8) Uani 1 1 d . . .
C26 C 0.12746(16) 0.0731(2) 0.3643(2) 0.0338(8) Uani 1 1 d . . .
H26 H 0.1022 0.0753 0.4056 0.041 Uiso 1 1 calc R . .
C27 C 0.1456(2) 0.0000 0.3371(3) 0.0291(10) Uani 1 2 d S . .
C28 C 0.1823(2) 0.0000 0.2758(3) 0.0269(10) Uani 1 2 d S . .
C29 C 0.27323(16) 0.1642(2) 0.1106(2) 0.0306(8) Uani 1 1 d . . .
C31 C 0.3202(2) 0.2691(3) 0.0651(3) 0.0566(14) Uani 1 1 d . . .
H31 H 0.3526 0.2912 0.0416 0.068 Uiso 1 1 calc R . .
C32 C 0.2765(2) 0.3174(3) 0.0848(3) 0.0536(13) Uani 1 1 d . . .
H32 H 0.2782 0.3718 0.0767 0.064 Uiso 1 1 calc R . .
C33 C 0.2297(2) 0.2825(2) 0.1170(2) 0.0419(10) Uani 1 1 d . . .
H33 H 0.1981 0.3136 0.1310 0.050 Uiso 1 1 calc R . .
C35 C 0.12351(18) 0.2208(2) 0.3572(2) 0.0381(9) Uani 1 1 d . . .
C36 C 0.0892(2) 0.2584(3) 0.2906(3) 0.0510(11) Uani 1 1 d . . .
H361 H 0.1148 0.2678 0.2486 0.076 Uiso 1 1 calc R . .
H362 H 0.0728 0.3077 0.3072 0.076 Uiso 1 1 calc R . .
H363 H 0.0580 0.2236 0.2738 0.076 Uiso 1 1 calc R . .
C37 C 0.1741(2) 0.2737(3) 0.3807(3) 0.0546(13) Uani 1 1 d . . .
H371 H 0.1951 0.2510 0.4242 0.082 Uiso 1 1 calc R . .
H372 H 0.1593 0.3248 0.3947 0.082 Uiso 1 1 calc R . .
H373 H 0.2000 0.2792 0.3383 0.082 Uiso 1 1 calc R . .
C38 C 0.0834(2) 0.2145(3) 0.4242(3) 0.0488(11) Uani 1 1 d . . .
H381 H 0.0500 0.1827 0.4095 0.073 Uiso 1 1 calc R . .
H382 H 0.0706 0.2663 0.4386 0.073 Uiso 1 1 calc R . .
H383 H 0.1041 0.1904 0.4672 0.073 Uiso 1 1 calc R . .
Sb1 Sb 0.379644(15) 0.5000 0.01042(2) 0.03651(12) Uani 1 2 d SD . .
F1A F 0.3403(5) 0.4226(8) -0.0430(8) 0.062(3) Uani 0.567(12) 1 d PDU A 1
F2A F 0.4349(5) 0.5000 -0.0634(7) 0.089(5) Uani 0.567(12) 2 d SPDU A 1
F3A F 0.4196(4) 0.5767(6) 0.0636(7) 0.065(2) Uani 0.567(12) 1 d PDU A 1
F4A F 0.3218(4) 0.5000 0.0808(6) 0.065(3) Uani 0.567(12) 2 d SPDU A 1
F1B F 0.3596(7) 0.4218(12) -0.0576(12) 0.069(3) Uani 0.433(12) 1 d PDU A 2
F2B F 0.4537(4) 0.5000 -0.0260(13) 0.093(5) Uani 0.433(12) 2 d SPDU A 2
F3B F 0.3974(6) 0.5764(8) 0.0812(9) 0.070(3) Uani 0.433(12) 1 d PDU A 2
F4B F 0.3038(3) 0.5000 0.0405(9) 0.062(3) Uani 0.433(12) 2 d SPDU A 2
Sb2 Sb 0.183185(16) 0.5000 0.22310(2) 0.03523(11) Uani 1 2 d SD . .
F5 F 0.18883(18) 0.5000 0.11823(16) 0.109(2) Uani 1 2 d SD . .
F6 F 0.23870(15) 0.5760(2) 0.23136(19) 0.1150(17) Uani 1 1 d D . .
F7 F 0.12605(15) 0.5743(2) 0.21415(18) 0.1127(17) Uani 1 1 d D . .
F8 F 0.17636(17) 0.5000 0.32756(16) 0.0789(15) Uani 1 2 d SD . .
C39 C 0.2213(3) -0.0731(3) 0.5403(4) 0.0746(17) Uani 1 1 d . . .
H391 H 0.2311 -0.1166 0.5075 0.112 Uiso 1 1 calc R . .
H392 H 0.1795 -0.0718 0.5464 0.112 Uiso 1 1 calc R . .
H393 H 0.2407 -0.0794 0.5900 0.112 Uiso 1 1 calc R . .
C40 C 0.2400(3) 0.0000 0.5055(4) 0.0579(18) Uani 1 2 d S . .
O41 O 0.2695(3) 0.0000 0.4497(4) 0.091(2) Uani 1 2 d S . .


_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 2.277(3) . ?
Ag1 N20 2.347(3) . ?
Ag1 N30 2.365(3) . ?
Ag1 N11 2.583(3) . ?
N1 C2 1.340(4) . ?
N1 N1 1.345(6) 2 ?
N11 C12 1.340(6) . ?
N11 C10 1.344(5) . ?
N15 C10 1.323(5) . ?
N15 C14 1.335(7) . ?
N20 C21 1.335(4) . ?
N20 N20 1.335(6) 2 ?
N30 C29 1.343(5) . ?
N30 C31 1.344(6) . ?
N34 C29 1.329(5) . ?
N34 C33 1.343(5) . ?
C2 C3 1.399(5) . ?
C2 C10 1.492(5) . ?
C3 C3 1.416(7) 2 ?
C3 C4 1.487(4) . ?
C4 C5 1.376(5) . ?
C4 C9 1.412(4) . ?
C5 C6 1.425(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(5) . ?
C6 C16 1.534(5) . ?
C7 C8 1.409(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(7) . ?
C12 C13 1.378(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.522(7) . ?
C16 C19 1.542(6) . ?
C16 C18 1.544(6) . ?
C17 H171 0.9800 . ?
C17 H172 0.9800 . ?
C17 H173 0.9800 . ?
C18 H181 0.9800 . ?
C18 H182 0.9800 . ?
C18 H183 0.9800 . ?
C19 H191 0.9800 . ?
C19 H192 0.9800 . ?
C19 H193 0.9800 . ?
C21 C22 1.406(5) . ?
C21 C29 1.497(5) . ?
C22 C22 1.427(7) 2 ?
C22 C23 1.486(5) . ?
C23 C24 1.383(5) . ?
C23 C28 1.415(4) . ?
C24 C25 1.416(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 C35 1.542(5) . ?
C26 C27 1.420(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(7) . ?
C31 C32 1.367(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 C38 1.531(6) . ?
C35 C37 1.536(6) . ?
C35 C36 1.544(6) . ?
C36 H361 0.9800 . ?
C36 H362 0.9800 . ?
C36 H363 0.9800 . ?
C37 H371 0.9800 . ?
C37 H372 0.9800 . ?
C37 H373 0.9800 . ?
C38 H381 0.9800 . ?
C38 H382 0.9800 . ?
C38 H383 0.9800 . ?
Sb1 F3B 1.854(4) . ?
Sb1 F3A 1.855(3) . ?
Sb1 F2B 1.855(4) . ?
Sb1 F1B 1.856(4) . ?
Sb1 F4B 1.857(4) . ?
Sb1 F2A 1.858(4) . ?
Sb1 F4A 1.859(4) . ?
Sb1 F1A 1.860(3) . ?
Sb2 F6 1.844(2) . ?
Sb2 F7 1.850(2) . ?
Sb2 F8 1.855(3) . ?
Sb2 F5 1.859(3) . ?
C39 C40 1.474(7) . ?
C39 H391 0.9800 . ?
C39 H392 0.9800 . ?
C39 H393 0.9800 . ?
C40 O41 1.217(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N20 123.47(11) . . ?
N1 Ag1 N30 166.05(11) . . ?
N20 Ag1 N30 69.26(10) . . ?
N1 Ag1 N11 69.34(11) . . ?
N20 Ag1 N11 159.55(11) . . ?
N30 Ag1 N11 100.34(11) . . ?
C2 N1 N1 120.6(2) . 2 ?
C2 N1 Ag1 120.3(2) . . ?
N1 N1 Ag1 118.65(8) 2 . ?
C12 N11 C10 115.5(4) . . ?
C12 N11 Ag1 126.7(3) . . ?
C10 N11 Ag1 103.0(3) . . ?
C10 N15 C14 115.3(4) . . ?
C21 N20 N20 121.18(19) . 2 ?
C21 N20 Ag1 120.0(2) . . ?
N20 N20 Ag1 117.86(7) 2 . ?
C29 N30 C31 115.6(4) . . ?
C29 N30 Ag1 116.4(2) . . ?
C31 N30 Ag1 124.4(3) . . ?
C29 N34 C33 117.3(3) . . ?
N1 C2 C3 121.9(3) . . ?
N1 C2 C10 114.4(3) . . ?
C3 C2 C10 123.7(3) . . ?
C2 C3 C3 117.5(2) . 2 ?
C2 C3 C4 133.8(3) . . ?
C3 C3 C4 108.59(19) 2 . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 C3 136.9(3) . . ?
C9 C4 C3 104.6(3) . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 C16 121.8(3) . . ?
C5 C6 C16 118.4(3) . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 117.0(2) . . ?
C7 C8 C7 125.7(5) . 2 ?
C8 C9 C4 123.1(2) . . ?
C8 C9 C4 123.1(2) . 2 ?
C4 C9 C4 113.7(4) . 2 ?
N15 C10 N11 127.0(4) . . ?
N15 C10 C2 115.8(4) . . ?
N11 C10 C2 117.2(3) . . ?
N11 C12 C13 122.5(5) . . ?
N11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 116.2(5) . . ?
C12 C13 H13 121.9 . . ?
C14 C13 H13 121.9 . . ?
N15 C14 C13 123.4(4) . . ?
N15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C17 C16 C6 110.0(4) . . ?
C17 C16 C19 109.7(4) . . ?
C6 C16 C19 111.6(3) . . ?
C17 C16 C18 109.8(4) . . ?
C6 C16 C18 108.3(3) . . ?
C19 C16 C18 107.3(4) . . ?
C16 C17 H171 109.5 . . ?
C16 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C16 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C16 C18 H181 109.5 . . ?
C16 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
C16 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
C16 C19 H191 109.5 . . ?
C16 C19 H192 109.5 . . ?
H191 C19 H192 109.5 . . ?
C16 C19 H193 109.5 . . ?
H191 C19 H193 109.5 . . ?
H192 C19 H193 109.5 . . ?
N20 C21 C22 121.4(3) . . ?
N20 C21 C29 112.9(3) . . ?
C22 C21 C29 125.7(3) . . ?
C21 C22 C22 117.3(2) . 2 ?
C21 C22 C23 134.1(3) . . ?
C22 C22 C23 108.53(19) 2 . ?
C24 C23 C28 117.9(3) . . ?
C24 C23 C22 137.6(3) . . ?
C28 C23 C22 104.5(3) . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 C35 121.5(3) . . ?
C24 C25 C35 118.4(3) . . ?
C25 C26 C27 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 117.2(2) . . ?
C26 C27 C26 125.6(5) 2 . ?
C27 C28 C23 123.0(2) . . ?
C23 C28 C23 113.9(4) . 2 ?
N34 C29 N30 125.2(4) . . ?
N34 C29 C21 117.6(3) . . ?
N30 C29 C21 117.1(3) . . ?
N30 C31 C32 123.8(4) . . ?
N30 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C31 C32 C33 116.0(4) . . ?
C31 C32 H32 122.0 . . ?
C33 C32 H32 122.0 . . ?
N34 C33 C32 122.0(4) . . ?
N34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C38 C35 C37 108.2(4) . . ?
C38 C35 C25 112.5(3) . . ?
C37 C35 C25 110.3(3) . . ?
C38 C35 C36 107.7(4) . . ?
C37 C35 C36 109.3(4) . . ?
C25 C35 C36 108.8(3) . . ?
C35 C36 H361 109.5 . . ?
C35 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C35 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C35 C37 H371 109.5 . . ?
C35 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C35 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C35 C38 H381 109.5 . . ?
C35 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C35 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
F3A Sb1 F2A 90.5(4) . . ?
F3A Sb1 F3A 91.0(9) . 2_565 ?
F3A Sb1 F4A 91.3(4) . . ?
F2A Sb1 F4A 177.4(5) . . ?
F3A Sb1 F1A 88.6(7) . 2_565 ?
F3A Sb1 F1A 179.4(5) . . ?
F2A Sb1 F1A 89.1(4) . . ?
F4A Sb1 F1A 89.1(4) . . ?
F1A Sb1 F1A 91.8(11) 2_565 . ?
F3B Sb1 F3B 90.6(13) . 2_565 ?
F3B Sb1 F2B 92.5(6) . . ?
F3B Sb1 F1B 88.0(11) . 2_565 ?
F3B Sb1 F1B 177.5(8) . . ?
F2B Sb1 F1B 89.6(6) . . ?
F1B Sb1 F1B 93.3(18) 2_565 . ?
F3B Sb1 F4B 90.1(5) . . ?
F2B Sb1 F4B 176.3(7) . . ?
F1B Sb1 F4B 87.9(5) . . ?
F6 Sb2 F6 90.8(3) . 2_565 ?
F6 Sb2 F7 178.5(2) . 2_565 ?
F6 Sb2 F7 90.70(15) . . ?
F7 Sb2 F7 87.8(3) 2_565 . ?
F6 Sb2 F8 90.14(12) . . ?
F7 Sb2 F8 90.11(12) . . ?
F6 Sb2 F5 90.47(12) . . ?
F7 Sb2 F5 89.27(11) . . ?
F8 Sb2 F5 179.14(17) . . ?
C40 C39 H391 109.5 . . ?
C40 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C40 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
O41 C40 C39 121.2(4) . . ?
C39 C40 C39 117.7(7) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N20 Ag1 N1 C2 173.4(2) . . . . ?
N30 Ag1 N1 C2 -32.3(6) . . . . ?
N11 Ag1 N1 C2 11.4(2) . . . . ?
N20 Ag1 N1 N1 0.97(12) . . . 2 ?
N30 Ag1 N1 N1 155.2(5) . . . 2 ?
N11 Ag1 N1 N1 -161.04(10) . . . 2 ?
N1 Ag1 N11 C12 -164.5(4) . . . . ?
N20 Ag1 N11 C12 63.0(5) . . . . ?
N30 Ag1 N11 C12 5.7(4) . . . . ?
N1 Ag1 N11 C10 -28.2(2) . . . . ?
N20 Ag1 N11 C10 -160.7(3) . . . . ?
N30 Ag1 N11 C10 142.1(2) . . . . ?
N1 Ag1 N20 C21 168.1(2) . . . . ?
N30 Ag1 N20 C21 -5.5(3) . . . . ?
N11 Ag1 N20 C21 -67.7(4) . . . . ?
N1 Ag1 N20 N20 -0.96(12) . . . 2 ?
N30 Ag1 N20 N20 -174.53(13) . . . 2 ?
N11 Ag1 N20 N20 123.2(3) . . . 2 ?
N1 Ag1 N30 C29 -165.3(4) . . . . ?
N20 Ag1 N30 C29 -8.1(3) . . . . ?
N11 Ag1 N30 C29 153.6(3) . . . . ?
N1 Ag1 N30 C31 36.9(8) . . . . ?
N20 Ag1 N30 C31 -165.9(5) . . . . ?
N11 Ag1 N30 C31 -4.2(4) . . . . ?
N1 N1 C2 C3 -0.3(4) 2 . . . ?
Ag1 N1 C2 C3 -172.6(2) . . . . ?
N1 N1 C2 C10 178.7(2) 2 . . . ?
Ag1 N1 C2 C10 6.4(4) . . . . ?
N1 C2 C3 C3 0.3(4) . . . 2 ?
C10 C2 C3 C3 -178.6(3) . . . 2 ?
N1 C2 C3 C4 176.7(3) . . . . ?
C10 C2 C3 C4 -2.3(6) . . . . ?
C2 C3 C4 C5 -5.3(7) . . . . ?
C3 C3 C4 C5 171.4(4) 2 . . . ?
C2 C3 C4 C9 -177.1(4) . . . . ?
C3 C3 C4 C9 -0.5(3) 2 . . . ?
C9 C4 C5 C6 -2.6(5) . . . . ?
C3 C4 C5 C6 -173.6(4) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C4 C5 C6 C16 177.4(3) . . . . ?
C5 C6 C7 C8 3.0(6) . . . . ?
C16 C6 C7 C8 -174.7(4) . . . . ?
C6 C7 C8 C9 -2.5(6) . . . . ?
C6 C7 C8 C7 171.3(3) . . . 2 ?
C7 C8 C9 C4 -0.7(7) . . . . ?
C7 C8 C9 C4 -174.9(4) 2 . . . ?
C7 C8 C9 C4 174.9(4) . . . 2 ?
C7 C8 C9 C4 0.7(7) 2 . . 2 ?
C5 C4 C9 C8 3.2(6) . . . . ?
C3 C4 C9 C8 176.9(4) . . . . ?
C5 C4 C9 C4 -172.8(3) . . . 2 ?
C3 C4 C9 C4 0.9(5) . . . 2 ?
C14 N15 C10 N11 -4.3(8) . . . . ?
C14 N15 C10 C2 175.5(5) . . . . ?
C12 N11 C10 N15 5.6(7) . . . . ?
Ag1 N11 C10 N15 -136.6(4) . . . . ?
C12 N11 C10 C2 -174.3(4) . . . . ?
Ag1 N11 C10 C2 43.5(4) . . . . ?
N1 C2 C10 N15 141.9(4) . . . . ?
C3 C2 C10 N15 -39.1(6) . . . . ?
N1 C2 C10 N11 -38.3(5) . . . . ?
C3 C2 C10 N11 140.7(4) . . . . ?
C10 N11 C12 C13 -2.1(8) . . . . ?
Ag1 N11 C12 C13 129.7(5) . . . . ?
N11 C12 C13 C14 -1.8(10) . . . . ?
C10 N15 C14 C13 -0.4(10) . . . . ?
C12 C13 C14 N15 3.2(11) . . . . ?
C7 C6 C16 C17 -120.1(4) . . . . ?
C5 C6 C16 C17 62.2(5) . . . . ?
C7 C6 C16 C19 1.9(6) . . . . ?
C5 C6 C16 C19 -175.8(4) . . . . ?
C7 C6 C16 C18 119.9(4) . . . . ?
C5 C6 C16 C18 -57.9(5) . . . . ?
N20 N20 C21 C22 4.3(4) 2 . . . ?
Ag1 N20 C21 C22 -164.4(2) . . . . ?
N20 N20 C21 C29 -174.8(2) 2 . . . ?
Ag1 N20 C21 C29 16.6(4) . . . . ?
N20 C21 C22 C22 -4.1(4) . . . 2 ?
C29 C21 C22 C22 174.8(3) . . . 2 ?
N20 C21 C22 C23 174.8(4) . . . . ?
C29 C21 C22 C23 -6.3(6) . . . . ?
C21 C22 C23 C24 2.7(7) . . . . ?
C22 C22 C23 C24 -178.3(4) 2 . . . ?
C21 C22 C23 C28 -178.6(4) . . . . ?
C22 C22 C23 C28 0.4(3) 2 . . . ?
C28 C23 C24 C25 -0.7(6) . . . . ?
C22 C23 C24 C25 177.9(4) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C23 C24 C25 C35 -175.5(4) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C35 C25 C26 C27 176.1(4) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C25 C26 C27 C26 -177.2(3) . . . 2 ?
C26 C27 C28 C23 177.6(4) 2 . . . ?
C26 C27 C28 C23 0.7(7) . . . . ?
C26 C27 C28 C23 -0.7(7) 2 . . 2 ?
C26 C27 C28 C23 -177.6(4) . . . 2 ?
C24 C23 C28 C27 -0.1(7) . . . . ?
C22 C23 C28 C27 -179.1(4) . . . . ?
C24 C23 C28 C23 178.4(3) . . . 2 ?
C22 C23 C28 C23 -0.6(6) . . . 2 ?
C33 N34 C29 N30 -3.9(6) . . . . ?
C33 N34 C29 C21 179.8(3) . . . . ?
C31 N30 C29 N34 3.1(6) . . . . ?
Ag1 N30 C29 N34 -156.7(3) . . . . ?
C31 N30 C29 C21 179.5(4) . . . . ?
Ag1 N30 C29 C21 19.7(5) . . . . ?
N20 C21 C29 N34 152.8(3) . . . . ?
C22 C21 C29 N34 -26.2(5) . . . . ?
N20 C21 C29 N30 -23.9(5) . . . . ?
C22 C21 C29 N30 157.1(4) . . . . ?
C29 N30 C31 C32 -0.2(8) . . . . ?
Ag1 N30 C31 C32 157.7(4) . . . . ?
N30 C31 C32 C33 -1.5(8) . . . . ?
C29 N34 C33 C32 1.7(6) . . . . ?
C31 C32 C33 N34 0.8(7) . . . . ?
C26 C25 C35 C38 3.9(6) . . . . ?
C24 C25 C35 C38 -179.8(4) . . . . ?
C26 C25 C35 C37 124.7(4) . . . . ?
C24 C25 C35 C37 -59.0(5) . . . . ?
C26 C25 C35 C36 -115.4(4) . . . . ?
C24 C25 C35 C36 60.9(5) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974473'
#######################################################################
#
#                 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_IX
# SG1006

# start Validation Reply Form
_vrf_PLAT413_IX                  
;
PROBLEM: Short Inter XH3 .. XHn H17 .. H59A .. 1.57 Ang.
RESPONSE: Unmodelled disorder in the acetone solvent molecule
has led to an apparent close contact. It would be "cured" by
using SQUEEZE of course, but that is probably not necessary here.
;
_vrf_PLAT220_IX                  
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.2 Ratio
RESPONSE: Consequence of disordered t-Bu groups
;
_vrf_PLAT362_IX                  
;
PROBLEM: Short C(sp3)-C(sp2) Bond C58 - C59 ... 1.25 Ang.
RESPONSE: Unmodelled disorder in the acetone solvent molecule
;
_vrf_PLAT910_IX                  
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 25 Why ?
RESPONSE: Beam stop mask was set by the installation engineers of our 
new Superova a bit on the large size and this was not recified at the 
time this data set was collected.  Unstable crystals, so no chance to 
go back and recollect the data.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-97
_audit_creation_date             10-04-28

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C56 H52 Ag2 N8 S4 2+, 2(F6 P -), C3 H6 O'
_chemical_formula_sum            'C59 H58 Ag2 F12 N8 O P2 S4'
_chemical_formula_weight         1529.06
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 118 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 116 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ag Ag 4 -0.8971 1.1015
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 24 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 16 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 2 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 4 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
S S 8 0.1246 0.1234
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1         '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   11.32263(18)
_cell_length_b                   11.56854(13)
_cell_length_c                   24.0375(4)
_cell_angle_alpha                101.1047(13)
_cell_angle_beta                 100.4256(15)
_cell_angle_gamma                94.9228(11)
_cell_volume                     3014.77(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    33462
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      29.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_min  0.75298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
Solvent used: hexane / ether / acetone / MeCN / benzene
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 
Frames collected: 
Seconds exposure per frame: 40.0
Degrees rotation per frame: 1.0
Crystal-Detector distance (mm): 55
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, Dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            53400
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         29.54
_diffrn_measured_fraction_theta_max 0.878
_diffrn_reflns_theta_full        26.3
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             14806
_reflns_number_gt                13022
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'

_refine_special_details          
; 
The cation is a one-dimensional polymeric ribbon.  The asymmetric unit 
contains two Ag+ cations, two ligands, two PF6- anions and one acetone 
molecule.  One t-Bu group in one of the independent ligands is disordered 
over two positions and the site occupation factor of the major conformation 
refined to 0.57(2).  The F-atoms of one of the independent PF6- anions are 
also disordered over two positions and the site occupation factor of the 
major conformation refined to 0.525(8).  Similarity restraints were applied 
to the chemically equivalent bond lengths and angles involving all 
disordered atoms, while neighbouring atoms within and between each 
conformation of the disordered groups were restrained to have similar 
atomic displacement parameters.  The crystal was non-merohedrally twinned 
(or split).  The twin components are related by a rotation of 1.2 deg. about 
the (001) plane with a major twin fraction of 0.806(2).  Only the 
reflections of the major twin component, including overlaps, was 
integrated.  PLATON was used to generate a HKLF5 type input file in which 
the overlapped reflections were assigned to the appropriate indices of 
each twin component.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+59.9430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         14806
_refine_ls_number_parameters     894
_refine_ls_number_restraints     741
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.2441
_refine_ls_wR_factor_gt          0.2416
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.209

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 0.02355(7) 0.05754(6) 0.40875(3) 0.02841(17) Uani 1 1 d . . .
Ag2 Ag -0.06141(7) 0.37199(6) 0.39620(3) 0.03327(18) Uani 1 1 d . . .
S1 S -0.2675(2) 0.3867(2) 0.47709(11) 0.0334(5) Uani 1 1 d . . .
S2 S 0.2700(2) 0.0450(2) 0.49232(11) 0.0371(6) Uani 1 1 d . . .
S3 S -0.4022(2) 0.3152(3) 0.24601(12) 0.0444(7) Uani 1 1 d . . .
S4 S 0.1330(3) -0.1144(3) 0.23710(11) 0.0438(7) Uani 1 1 d . . .
N1 N 0.0421(7) 0.1863(6) 0.4937(3) 0.0229(14) Uani 1 1 d . . .
N2 N -0.0326(7) 0.2701(6) 0.4900(3) 0.0217(14) Uani 1 1 d . . .
N3 N -0.1181(7) 0.5377(6) 0.5559(3) 0.0246(15) Uani 1 1 d . . .
N4 N 0.1860(7) 0.0097(7) 0.5805(4) 0.0306(17) Uani 1 1 d . . .
N5 N -0.0430(7) 0.1152(6) 0.3210(3) 0.0251(15) Uani 1 1 d . . .
N6 N -0.1167(7) 0.1986(6) 0.3216(3) 0.0270(16) Uani 1 1 d . . .
N7 N -0.2274(7) 0.3960(7) 0.3316(3) 0.0254(15) Uani 1 1 d . . .
N8 N 0.0793(7) -0.0669(6) 0.3362(3) 0.0230(14) Uani 1 1 d . . .
C1 C -0.0505(7) 0.3382(7) 0.5386(3) 0.0182(15) Uani 1 1 d . . .
C2 C 0.0063(7) 0.3293(7) 0.5938(3) 0.0173(14) Uani 1 1 d . . .
C3 C 0.0955(7) 0.2496(7) 0.5972(3) 0.0189(15) Uani 1 1 d . . .
C4 C 0.1068(8) 0.1759(7) 0.5453(3) 0.0226(16) Uani 1 1 d . . .
C5 C 0.0003(7) 0.3867(7) 0.6530(3) 0.0178(14) Uani 1 1 d . . .
C6 C -0.0722(8) 0.4635(7) 0.6786(3) 0.0210(15) Uani 1 1 d . . .
H6 H -0.1375 0.4897 0.6555 0.025 Uiso 1 1 calc R . .
C7 C -0.0472(8) 0.5024(7) 0.7401(4) 0.0229(16) Uani 1 1 d . . .
C8 C 0.0475(9) 0.4641(8) 0.7742(4) 0.0273(19) Uani 1 1 d . . .
H8 H 0.0644 0.4926 0.8150 0.033 Uiso 1 1 calc R . .
C9 C 0.1201(8) 0.3821(7) 0.7487(3) 0.0221(16) Uani 1 1 d . . .
C10 C 0.2185(9) 0.3368(9) 0.7791(4) 0.0302(19) Uani 1 1 d . . .
H10 H 0.2396 0.3594 0.8201 0.036 Uiso 1 1 calc R . .
C11 C 0.2847(8) 0.2591(8) 0.7492(4) 0.0257(17) Uani 1 1 d . A .
C12 C 0.2503(8) 0.2209(7) 0.6877(4) 0.0229(16) Uani 1 1 d . . .
H12 H 0.2942 0.1666 0.6674 0.028 Uiso 1 1 calc R . .
C13 C 0.1533(7) 0.2631(7) 0.6580(3) 0.0192(15) Uani 1 1 d . . .
C14 C 0.0916(8) 0.3448(7) 0.6889(3) 0.0198(15) Uani 1 1 d . . .
C15 C -0.1364(7) 0.4255(7) 0.5281(3) 0.0200(15) Uani 1 1 d . . .
C16 C -0.3034(9) 0.5277(9) 0.4952(5) 0.038(2) Uani 1 1 d . . .
H16 H -0.3753 0.5548 0.4781 0.046 Uiso 1 1 calc R . .
C17 C -0.2161(9) 0.5947(9) 0.5368(4) 0.0306(19) Uani 1 1 d . . .
H17 H -0.2207 0.6757 0.5523 0.037 Uiso 1 1 calc R . .
C18 C 0.1828(8) 0.0797(7) 0.5431(4) 0.0234(16) Uani 1 1 d . . .
C19 C 0.3152(9) -0.0690(9) 0.5228(5) 0.038(2) Uani 1 1 d . . .
H19 H 0.3696 -0.1208 0.5095 0.046 Uiso 1 1 calc R . .
C20 C 0.2632(9) -0.0759(8) 0.5686(4) 0.032(2) Uani 1 1 d . . .
H20 H 0.2780 -0.1344 0.5910 0.039 Uiso 1 1 calc R . .
C21 C -0.1321(9) 0.5835(8) 0.7677(4) 0.0302(19) Uani 1 1 d . . .
C22 C -0.1694(18) 0.6737(14) 0.7312(6) 0.083(6) Uani 1 1 d . . .
H22A H -0.2128 0.6318 0.6925 0.125 Uiso 1 1 calc R . .
H22B H -0.0971 0.7228 0.7278 0.125 Uiso 1 1 calc R . .
H22C H -0.2224 0.7245 0.7497 0.125 Uiso 1 1 calc R . .
C23 C -0.2413(12) 0.5079(13) 0.7740(8) 0.075(5) Uani 1 1 d . . .
H23A H -0.2913 0.5577 0.7952 0.112 Uiso 1 1 calc R . .
H23B H -0.2154 0.4473 0.7953 0.112 Uiso 1 1 calc R . .
H23C H -0.2885 0.4692 0.7356 0.112 Uiso 1 1 calc R . .
C24 C -0.0696(11) 0.6549(12) 0.8278(5) 0.051(3) Uani 1 1 d . . .
H24A H -0.1217 0.7124 0.8420 0.077 Uiso 1 1 calc R . .
H24B H 0.0076 0.6971 0.8254 0.077 Uiso 1 1 calc R . .
H24C H -0.0547 0.6009 0.8544 0.077 Uiso 1 1 calc R . .
C25 C 0.4003(8) 0.2177(7) 0.7820(3) 0.0297(19) Uani 1 1 d D . .
C26A C 0.3818(16) 0.1815(16) 0.8377(6) 0.034(3) Uani 0.57(2) 1 d PDU A 1
H26A H 0.4589 0.1646 0.8586 0.051 Uiso 0.57(2) 1 calc PR A 1
H26B H 0.3224 0.1102 0.8285 0.051 Uiso 0.57(2) 1 calc PR A 1
H26C H 0.3521 0.2462 0.8620 0.051 Uiso 0.57(2) 1 calc PR A 1
C27A C 0.4950(16) 0.3270(14) 0.7966(8) 0.049(5) Uani 0.57(2) 1 d PDU A 1
H27A H 0.5638 0.3158 0.8255 0.074 Uiso 0.57(2) 1 calc PR A 1
H27B H 0.4592 0.3972 0.8123 0.074 Uiso 0.57(2) 1 calc PR A 1
H27C H 0.5229 0.3382 0.7615 0.074 Uiso 0.57(2) 1 calc PR A 1
C28A C 0.4451(19) 0.1164(15) 0.7439(7) 0.052(5) Uani 0.57(2) 1 d PDU A 1
H28A H 0.4806 0.1468 0.7145 0.078 Uiso 0.57(2) 1 calc PR A 1
H28B H 0.3770 0.0550 0.7249 0.078 Uiso 0.57(2) 1 calc PR A 1
H28C H 0.5064 0.0822 0.7679 0.078 Uiso 0.57(2) 1 calc PR A 1
C26B C 0.397(2) 0.232(2) 0.8461(5) 0.034(4) Uani 0.43(2) 1 d PDU A 2
H26D H 0.4631 0.1954 0.8652 0.052 Uiso 0.43(2) 1 calc PR A 2
H26E H 0.3193 0.1944 0.8503 0.052 Uiso 0.43(2) 1 calc PR A 2
H26F H 0.4064 0.3172 0.8641 0.052 Uiso 0.43(2) 1 calc PR A 2
C27B C 0.5164(16) 0.285(2) 0.7753(10) 0.051(5) Uani 0.43(2) 1 d PDU A 2
H27D H 0.5329 0.3621 0.8028 0.076 Uiso 0.43(2) 1 calc PR A 2
H27E H 0.5073 0.2984 0.7357 0.076 Uiso 0.43(2) 1 calc PR A 2
H27F H 0.5838 0.2391 0.7831 0.076 Uiso 0.43(2) 1 calc PR A 2
C28B C 0.396(3) 0.0861(11) 0.7555(10) 0.052(5) Uani 0.43(2) 1 d PDU A 2
H28D H 0.3854 0.0747 0.7134 0.079 Uiso 0.43(2) 1 calc PR A 2
H28E H 0.3288 0.0408 0.7653 0.079 Uiso 0.43(2) 1 calc PR A 2
H28F H 0.4725 0.0584 0.7709 0.079 Uiso 0.43(2) 1 calc PR A 2
C29 C -0.1821(8) 0.2176(7) 0.2722(4) 0.0249(17) Uani 1 1 d . . .
C30 C -0.1734(9) 0.1507(7) 0.2188(4) 0.0266(18) Uani 1 1 d . . .
C31 C -0.1024(8) 0.0533(7) 0.2186(4) 0.0246(17) Uani 1 1 d . . .
C32 C -0.0348(8) 0.0417(7) 0.2718(4) 0.0233(16) Uani 1 1 d . . .
C33 C -0.2246(8) 0.1538(8) 0.1586(4) 0.0232(16) Uani 1 1 d . . .
C34 C -0.2912(8) 0.2287(8) 0.1307(4) 0.0287(19) Uani 1 1 d . . .
H34 H -0.3149 0.2969 0.1529 0.034 Uiso 1 1 calc R . .
C35 C -0.3240(8) 0.2047(8) 0.0699(4) 0.0280(18) Uani 1 1 d . . .
C36 C -0.2891(9) 0.1042(9) 0.0376(4) 0.031(2) Uani 1 1 d . . .
H36 H -0.3128 0.0875 -0.0034 0.038 Uiso 1 1 calc R . .
C37 C -0.2194(8) 0.0267(8) 0.0644(4) 0.0266(18) Uani 1 1 d . . .
C38 C -0.1777(9) -0.0755(9) 0.0365(4) 0.032(2) Uani 1 1 d . . .
H38 H -0.1964 -0.0975 -0.0046 0.038 Uiso 1 1 calc R . .
C39 C -0.1097(8) -0.1452(8) 0.0675(4) 0.0278(18) Uani 1 1 d . . .
C40 C -0.0786(8) -0.1114(8) 0.1284(4) 0.0273(18) Uani 1 1 d . . .
H40 H -0.0320 -0.1591 0.1496 0.033 Uiso 1 1 calc R . .
C41 C -0.1148(8) -0.0098(8) 0.1578(3) 0.0233(16) Uani 1 1 d . . .
C42 C -0.1873(8) 0.0552(8) 0.1244(4) 0.0254(17) Uani 1 1 d . . .
C43 C -0.2593(8) 0.3123(8) 0.2843(4) 0.0252(17) Uani 1 1 d . . .
C44 C -0.4168(10) 0.4381(10) 0.2950(4) 0.038(2) Uani 1 1 d . . .
H44 H -0.4854 0.4802 0.2926 0.046 Uiso 1 1 calc R . .
C45 C -0.3179(9) 0.4670(8) 0.3373(4) 0.033(2) Uani 1 1 d . . .
H45 H -0.3108 0.5321 0.3691 0.039 Uiso 1 1 calc R . .
C46 C 0.0499(8) -0.0455(7) 0.2837(3) 0.0219(16) Uani 1 1 d . . .
C47 C 0.2083(10) -0.1759(10) 0.2907(4) 0.040(2) Uani 1 1 d . . .
H47 H 0.2693 -0.2266 0.2867 0.048 Uiso 1 1 calc R . .
C48 C 0.1665(8) -0.1404(8) 0.3396(4) 0.0280(18) Uani 1 1 d . . .
H48 H 0.1964 -0.1652 0.3744 0.034 Uiso 1 1 calc R . .
C49 C -0.3998(10) 0.2837(10) 0.0377(4) 0.038(2) Uani 1 1 d . . .
C50 C -0.4328(18) 0.3869(14) 0.0790(6) 0.084(6) Uani 1 1 d . . .
H50A H -0.4841 0.3564 0.1030 0.126 Uiso 1 1 calc R . .
H50B H -0.4768 0.4381 0.0567 0.126 Uiso 1 1 calc R . .
H50C H -0.3588 0.4328 0.1038 0.126 Uiso 1 1 calc R . .
C51 C -0.5198(12) 0.2082(13) 0.0030(6) 0.063(4) Uani 1 1 d . . .
H51A H -0.5019 0.1433 -0.0257 0.095 Uiso 1 1 calc R . .
H51B H -0.5708 0.2585 -0.0167 0.095 Uiso 1 1 calc R . .
H51C H -0.5626 0.1753 0.0296 0.095 Uiso 1 1 calc R . .
C52 C -0.3343(15) 0.3255(16) -0.0062(8) 0.077(5) Uani 1 1 d . . .
H52A H -0.2588 0.3757 0.0141 0.115 Uiso 1 1 calc R . .
H52B H -0.3860 0.3713 -0.0286 0.115 Uiso 1 1 calc R . .
H52C H -0.3159 0.2565 -0.0324 0.115 Uiso 1 1 calc R . .
C53 C -0.0688(10) -0.2577(9) 0.0350(4) 0.038(2) Uani 1 1 d . . .
C54 C -0.1740(14) -0.3396(13) -0.0034(8) 0.085(6) Uani 1 1 d . . .
H54A H -0.1448 -0.3970 -0.0317 0.128 Uiso 1 1 calc R . .
H54B H -0.2293 -0.2935 -0.0236 0.128 Uiso 1 1 calc R . .
H54C H -0.2168 -0.3819 0.0202 0.128 Uiso 1 1 calc R . .
C55 C 0.0124(15) -0.2189(16) -0.0058(7) 0.076(5) Uani 1 1 d . . .
H55A H 0.0875 -0.1722 0.0175 0.114 Uiso 1 1 calc R . .
H55B H -0.0309 -0.1706 -0.0300 0.114 Uiso 1 1 calc R . .
H55C H 0.0317 -0.2896 -0.0306 0.114 Uiso 1 1 calc R . .
C56 C 0.0088(19) -0.3187(16) 0.0735(6) 0.090(7) Uani 1 1 d . . .
H56A H -0.0404 -0.3567 0.0961 0.135 Uiso 1 1 calc R . .
H56B H 0.0728 -0.2608 0.0997 0.135 Uiso 1 1 calc R . .
H56C H 0.0454 -0.3792 0.0501 0.135 Uiso 1 1 calc R . .
O1 O 0.4452(16) 0.2822(14) 0.3895(7) 0.125(6) Uani 1 1 d . . .
C57 C 0.4274(19) 0.0937(18) 0.3387(10) 0.100(6) Uani 1 1 d . . .
H57A H 0.3890 0.0825 0.2977 0.150 Uiso 1 1 calc R . .
H57B H 0.4061 0.0223 0.3528 0.150 Uiso 1 1 calc R . .
H57C H 0.5155 0.1080 0.3429 0.150 Uiso 1 1 calc R . .
C58 C 0.3875(16) 0.1903(11) 0.3705(5) 0.059(4) Uani 1 1 d . . .
C59 C 0.2797(13) 0.1691(11) 0.3747(6) 0.054(3) Uani 1 1 d . . .
H59A H 0.2673 0.2160 0.4113 0.080 Uiso 1 1 calc R . .
H59B H 0.2608 0.0844 0.3738 0.080 Uiso 1 1 calc R . .
H59C H 0.2264 0.1904 0.3423 0.080 Uiso 1 1 calc R . .
P1 P 0.5395(3) 0.2907(2) 0.59256(12) 0.0349(6) Uani 1 1 d . . .
F1 F 0.5369(7) 0.1545(6) 0.5923(4) 0.066(2) Uani 1 1 d . . .
F2 F 0.5441(7) 0.4310(6) 0.5950(4) 0.066(2) Uani 1 1 d . . .
F3 F 0.5713(9) 0.3196(9) 0.6611(3) 0.078(3) Uani 1 1 d . . .
F4 F 0.5064(6) 0.2657(7) 0.5239(3) 0.0474(16) Uani 1 1 d . . .
F5 F 0.3980(6) 0.2861(6) 0.5942(3) 0.0504(17) Uani 1 1 d . . .
F6 F 0.6811(6) 0.3003(7) 0.5911(3) 0.0544(18) Uani 1 1 d . . .
P2 P 0.3204(3) 0.0662(3) 0.14727(12) 0.0469(7) Uani 1 1 d D . .
F7A F 0.1960(9) 0.0517(13) 0.1018(5) 0.103(2) Uani 0.475(8) 1 d PDU B 1
F8A F 0.4454(9) 0.0807(13) 0.1928(5) 0.104(2) Uani 0.475(8) 1 d PDU B 1
F9A F 0.3377(13) 0.2055(6) 0.1491(6) 0.103(2) Uani 0.475(8) 1 d PDU B 1
F10A F 0.3038(13) -0.0730(6) 0.1456(6) 0.103(2) Uani 0.475(8) 1 d PDU B 1
F11A F 0.2496(13) 0.0888(13) 0.1993(5) 0.104(2) Uani 0.475(8) 1 d PDU B 1
F12A F 0.3918(13) 0.0436(13) 0.0954(5) 0.103(2) Uani 0.475(8) 1 d PDU B 1
F7B F 0.2709(13) 0.0162(11) 0.0796(3) 0.105(2) Uani 0.525(8) 1 d PDU B 2
F8B F 0.3688(13) 0.1162(11) 0.2151(3) 0.103(2) Uani 0.525(8) 1 d PDU B 2
F9B F 0.3269(12) 0.1988(7) 0.1371(6) 0.104(2) Uani 0.525(8) 1 d PDU B 2
F10B F 0.3135(12) -0.0663(7) 0.1576(6) 0.102(2) Uani 0.525(8) 1 d PDU B 2
F11B F 0.1843(7) 0.0721(12) 0.1565(6) 0.103(2) Uani 0.525(8) 1 d PDU B 2
F12B F 0.4559(7) 0.0605(12) 0.1383(6) 0.103(2) Uani 0.525(8) 1 d PDU 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 2.247(7) . ?
Ag1 N8 2.258(7) . ?
Ag1 N5 2.348(7) . ?
Ag1 N4 2.506(8) 2_556 ?
Ag1 S2 3.161(3) . ?
Ag2 N3 2.208(8) 2_566 ?
Ag2 N7 2.285(7) . ?
Ag2 N6 2.371(7) . ?
Ag2 N2 2.720(7) . ?
Ag2 S1 3.292(3) . ?
S1 C16 1.709(10) . ?
S1 C15 1.710(8) . ?
S2 C19 1.700(11) . ?
S2 C18 1.715(9) . ?
S3 C44 1.703(11) . ?
S3 C43 1.717(9) . ?
S4 C46 1.716(9) . ?
S4 C47 1.719(11) . ?
N1 N2 1.346(10) . ?
N1 C4 1.356(11) . ?
N2 C1 1.337(10) . ?
N3 C15 1.320(11) . ?
N3 C17 1.390(11) . ?
N4 C18 1.319(12) . ?
N4 C20 1.399(11) . ?
N5 N6 1.330(10) . ?
N5 C32 1.340(10) . ?
N6 C29 1.348(11) . ?
N7 C43 1.314(11) . ?
N7 C45 1.377(11) . ?
N8 C46 1.322(11) . ?
N8 C48 1.359(11) . ?
C1 C2 1.392(11) . ?
C1 C15 1.487(11) . ?
C2 C3 1.427(10) . ?
C2 C5 1.465(10) . ?
C3 C4 1.402(10) . ?
C3 C13 1.460(10) . ?
C4 C18 1.463(11) . ?
C5 C6 1.393(10) . ?
C5 C14 1.405(11) . ?
C6 C7 1.427(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(12) . ?
C7 C21 1.546(11) . ?
C8 C9 1.429(11) . ?
C8 H8 0.9500 . ?
C9 C14 1.387(11) . ?
C9 C10 1.417(11) . ?
C10 C11 1.396(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(12) . ?
C11 C25 1.563(12) . ?
C12 C13 1.378(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(11) . ?
C16 C17 1.338(15) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.351(15) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C23 1.501(16) . ?
C21 C22 1.527(15) . ?
C21 C24 1.530(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27B 1.522(9) . ?
C25 C26A 1.523(9) . ?
C25 C28A 1.525(9) . ?
C25 C26B 1.526(9) . ?
C25 C28B 1.526(9) . ?
C25 C27A 1.528(9) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.391(12) . ?
C29 C43 1.477(12) . ?
C30 C31 1.439(12) . ?
C30 C33 1.467(12) . ?
C31 C32 1.403(12) . ?
C31 C41 1.478(11) . ?
C32 C46 1.482(11) . ?
C33 C34 1.386(12) . ?
C33 C42 1.415(12) . ?
C34 C35 1.407(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(13) . ?
C35 C49 1.529(12) . ?
C36 C37 1.415(12) . ?
C36 H36 0.9500 . ?
C37 C42 1.389(12) . ?
C37 C38 1.406(13) . ?
C38 C39 1.389(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.410(12) . ?
C39 C53 1.538(12) . ?
C40 C41 1.384(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.407(12) . ?
C44 C45 1.339(15) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C47 C48 1.349(13) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.517(17) . ?
C49 C52 1.522(17) . ?
C49 C51 1.552(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.481(17) . ?
C53 C54 1.496(18) . ?
C53 C55 1.559(18) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O1 C58 1.163(18) . ?
C57 C58 1.39(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.25(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
P1 F1 1.573(7) . ?
P1 F3 1.584(8) . ?
P1 F4 1.589(6) . ?
P1 F6 1.605(7) . ?
P1 F5 1.606(7) . ?
P1 F2 1.608(8) . ?
P2 F12B 1.594(6) . ?
P2 F7A 1.594(6) . ?
P2 F7B 1.595(6) . ?
P2 F11A 1.595(6) . ?
P2 F9B 1.596(6) . ?
P2 F10A 1.596(6) . ?
P2 F9A 1.597(6) . ?
P2 F10B 1.597(6) . ?
P2 F8B 1.598(6) . ?
P2 F12A 1.598(6) . ?
P2 F8A 1.599(6) . ?
P2 F11B 1.600(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N8 158.7(3) . . ?
N1 Ag1 N5 120.6(2) . . ?
N8 Ag1 N5 70.7(3) . . ?
N1 Ag1 N4 87.1(3) . 2_556 ?
N8 Ag1 N4 111.2(3) . 2_556 ?
N5 Ag1 N4 94.0(3) . 2_556 ?
N1 Ag1 S2 69.49(18) . . ?
N8 Ag1 S2 90.18(19) . . ?
N5 Ag1 S2 138.8(2) . . ?
N4 Ag1 S2 127.2(2) 2_556 . ?
N3 Ag2 N7 142.2(3) 2_566 . ?
N3 Ag2 N6 131.0(3) 2_566 . ?
N7 Ag2 N6 70.5(3) . . ?
N3 Ag2 N2 79.3(2) 2_566 . ?
N7 Ag2 N2 133.2(3) . . ?
N6 Ag2 N2 99.5(2) . . ?
N3 Ag2 S1 112.72(19) 2_566 . ?
N7 Ag2 S1 78.91(19) . . ?
N6 Ag2 S1 108.6(2) . . ?
N2 Ag2 S1 60.68(16) . . ?
C16 S1 C15 89.6(5) . . ?
C19 S2 C18 89.9(5) . . ?
C44 S3 C43 89.8(5) . . ?
C46 S4 C47 90.7(4) . . ?
N2 N1 C4 121.3(7) . . ?
N2 N1 Ag1 112.1(5) . . ?
C4 N1 Ag1 126.0(5) . . ?
C1 N2 N1 119.1(7) . . ?
C15 N3 C17 109.5(8) . . ?
C15 N3 Ag2 123.1(6) . 2_566 ?
C17 N3 Ag2 125.1(6) . 2_566 ?
C18 N4 C20 109.8(8) . . ?
C18 N4 Ag1 110.8(6) . 2_556 ?
C20 N4 Ag1 118.6(6) . 2_556 ?
N6 N5 C32 121.8(7) . . ?
N6 N5 Ag1 117.2(5) . . ?
C32 N5 Ag1 118.0(5) . . ?
N5 N6 C29 121.3(7) . . ?
N5 N6 Ag2 117.6(6) . . ?
C29 N6 Ag2 113.6(5) . . ?
C43 N7 C45 110.6(8) . . ?
C43 N7 Ag2 115.9(6) . . ?
C45 N7 Ag2 131.7(6) . . ?
C46 N8 C48 111.8(7) . . ?
C46 N8 Ag1 116.9(5) . . ?
C48 N8 Ag1 128.5(6) . . ?
N2 C1 C2 123.6(7) . . ?
N2 C1 C15 113.4(7) . . ?
C2 C1 C15 123.0(7) . . ?
C1 C2 C3 116.9(7) . . ?
C1 C2 C5 135.2(7) . . ?
C3 C2 C5 107.9(7) . . ?
C4 C3 C2 117.2(7) . . ?
C4 C3 C13 134.4(7) . . ?
C2 C3 C13 108.3(6) . . ?
N1 C4 C3 121.3(7) . . ?
N1 C4 C18 115.6(7) . . ?
C3 C4 C18 123.1(7) . . ?
C6 C5 C14 118.6(7) . . ?
C6 C5 C2 136.1(7) . . ?
C14 C5 C2 105.2(6) . . ?
C5 C6 C7 119.2(7) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.7(7) . . ?
C8 C7 C21 121.0(7) . . ?
C6 C7 C21 118.2(7) . . ?
C7 C8 C9 120.7(8) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C14 C9 C10 117.6(8) . . ?
C14 C9 C8 116.9(8) . . ?
C10 C9 C8 125.6(8) . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.1(8) . . ?
C10 C11 C25 120.6(7) . . ?
C12 C11 C25 119.3(7) . . ?
C13 C12 C11 119.8(8) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 118.9(7) . . ?
C12 C13 C3 135.7(7) . . ?
C14 C13 C3 105.3(7) . . ?
C9 C14 C13 123.3(8) . . ?
C9 C14 C5 123.8(7) . . ?
C13 C14 C5 113.0(7) . . ?
N3 C15 C1 123.8(7) . . ?
N3 C15 S1 114.8(6) . . ?
C1 C15 S1 121.4(6) . . ?
C17 C16 S1 110.6(7) . . ?
C17 C16 H16 124.7 . . ?
S1 C16 H16 124.7 . . ?
C16 C17 N3 115.6(8) . . ?
C16 C17 H17 122.2 . . ?
N3 C17 H17 122.2 . . ?
N4 C18 C4 120.9(8) . . ?
N4 C18 S2 114.6(6) . . ?
C4 C18 S2 124.4(7) . . ?
C20 C19 S2 110.8(7) . . ?
C20 C19 H19 124.6 . . ?
S2 C19 H19 124.6 . . ?
C19 C20 N4 114.8(9) . . ?
C19 C20 H20 122.6 . . ?
N4 C20 H20 122.6 . . ?
C23 C21 C22 110.6(13) . . ?
C23 C21 C24 108.1(10) . . ?
C22 C21 C24 106.6(10) . . ?
C23 C21 C7 108.9(8) . . ?
C22 C21 C7 111.0(8) . . ?
C24 C21 C7 111.5(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26A C25 C28A 109.5(5) . . ?
C27B C25 C26B 109.5(5) . . ?
C27B C25 C28B 109.5(6) . . ?
C26B C25 C28B 109.1(5) . . ?
C26A C25 C27A 109.2(5) . . ?
C28A C25 C27A 109.0(5) . . ?
C27B C25 C11 112.3(12) . . ?
C26A C25 C11 112.8(9) . . ?
C28A C25 C11 112.0(9) . . ?
C26B C25 C11 110.1(11) . . ?
C28B C25 C11 106.3(11) . . ?
C27A C25 C11 104.1(10) . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
C25 C28A H28A 109.5 . . ?
C25 C28A H28B 109.5 . . ?
C25 C28A H28C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N6 C29 C30 120.7(8) . . ?
N6 C29 C43 111.1(7) . . ?
C30 C29 C43 128.2(8) . . ?
C29 C30 C31 117.7(8) . . ?
C29 C30 C33 134.0(8) . . ?
C31 C30 C33 108.3(7) . . ?
C32 C31 C30 117.6(8) . . ?
C32 C31 C41 134.6(8) . . ?
C30 C31 C41 107.8(7) . . ?
N5 C32 C31 120.4(7) . . ?
N5 C32 C46 110.7(7) . . ?
C31 C32 C46 129.0(7) . . ?
C34 C33 C42 118.4(8) . . ?
C34 C33 C30 136.0(8) . . ?
C42 C33 C30 105.5(7) . . ?
C33 C34 C35 120.5(8) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.5(8) . . ?
C36 C35 C49 118.4(8) . . ?
C34 C35 C49 122.1(8) . . ?
C35 C36 C37 121.6(8) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C42 C37 C38 116.4(8) . . ?
C42 C37 C36 116.9(8) . . ?
C38 C37 C36 126.7(8) . . ?
C39 C38 C37 121.6(8) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 119.6(8) . . ?
C38 C39 C53 119.5(8) . . ?
C40 C39 C53 120.9(8) . . ?
C41 C40 C39 121.0(8) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 117.1(8) . . ?
C40 C41 C31 137.3(8) . . ?
C42 C41 C31 105.5(7) . . ?
C37 C42 C41 124.2(8) . . ?
C37 C42 C33 123.0(8) . . ?
C41 C42 C33 112.8(7) . . ?
N7 C43 C29 120.4(8) . . ?
N7 C43 S3 113.7(7) . . ?
C29 C43 S3 125.4(7) . . ?
C45 C44 S3 110.4(7) . . ?
C45 C44 H44 124.8 . . ?
S3 C44 H44 124.8 . . ?
C44 C45 N7 115.4(9) . . ?
C44 C45 H45 122.3 . . ?
N7 C45 H45 122.3 . . ?
N8 C46 C32 120.8(7) . . ?
N8 C46 S4 112.5(6) . . ?
C32 C46 S4 126.3(6) . . ?
C48 C47 S4 108.8(8) . . ?
C48 C47 H47 125.6 . . ?
S4 C47 H47 125.6 . . ?
C47 C48 N8 116.1(9) . . ?
C47 C48 H48 121.9 . . ?
N8 C48 H48 121.9 . . ?
C50 C49 C52 111.9(13) . . ?
C50 C49 C35 111.9(9) . . ?
C52 C49 C35 110.1(9) . . ?
C50 C49 C51 107.4(11) . . ?
C52 C49 C51 106.9(11) . . ?
C35 C49 C51 108.5(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C54 112.3(13) . . ?
C56 C53 C39 113.3(9) . . ?
C54 C53 C39 111.4(9) . . ?
C56 C53 C55 105.2(12) . . ?
C54 C53 C55 106.3(12) . . ?
C39 C53 C55 107.7(10) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O1 C58 C59 123.2(17) . . ?
O1 C58 C57 124(2) . . ?
C59 C58 C57 112.2(15) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
F1 P1 F3 89.7(5) . . ?
F1 P1 F4 91.9(5) . . ?
F3 P1 F4 178.3(5) . . ?
F1 P1 F6 90.3(4) . . ?
F3 P1 F6 90.0(5) . . ?
F4 P1 F6 90.5(4) . . ?
F1 P1 F5 91.7(4) . . ?
F3 P1 F5 89.8(5) . . ?
F4 P1 F5 89.6(4) . . ?
F6 P1 F5 178.0(4) . . ?
F1 P1 F2 178.2(5) . . ?
F3 P1 F2 88.5(5) . . ?
F4 P1 F2 89.8(5) . . ?
F6 P1 F2 89.4(4) . . ?
F5 P1 F2 88.7(4) . . ?
F12B P2 F7B 90.3(2) . . ?
F7A P2 F11A 90.1(2) . . ?
F12B P2 F9B 90.1(2) . . ?
F7B P2 F9B 90.1(2) . . ?
F7A P2 F10A 90.1(2) . . ?
F11A P2 F10A 90.1(2) . . ?
F7A P2 F9A 90.1(2) . . ?
F11A P2 F9A 90.0(2) . . ?
F10A P2 F9A 179.7(3) . . ?
F12B P2 F10B 90.1(2) . . ?
F7B P2 F10B 90.0(2) . . ?
F9B P2 F10B 179.8(3) . . ?
F12B P2 F8B 90.2(2) . . ?
F7B P2 F8B 179.6(3) . . ?
F9B P2 F8B 90.0(2) . . ?
F10B P2 F8B 89.9(2) . . ?
F7A P2 F12A 90.1(2) . . ?
F11A P2 F12A 179.8(3) . . ?
F10A P2 F12A 89.9(2) . . ?
F9A P2 F12A 90.0(2) . . ?
F7A P2 F8A 179.8(3) . . ?
F11A P2 F8A 90.0(2) . . ?
F10A P2 F8A 89.9(2) . . ?
F9A P2 F8A 89.8(2) . . ?
F12A P2 F8A 89.7(2) . . ?
F12B P2 F11B 179.8(3) . . ?
F7B P2 F11B 89.9(2) . . ?
F9B P2 F11B 89.9(2) . . ?
F10B P2 F11B 89.9(2) . . ?
F8B P2 F11B 89.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Ag1 N1 N2 143.6(7) . . . . ?
N5 Ag1 N1 N2 26.5(7) . . . . ?
N4 Ag1 N1 N2 -66.4(6) 2_556 . . . ?
N8 Ag1 N1 C4 -45.0(12) . . . . ?
N5 Ag1 N1 C4 -162.1(7) . . . . ?
N4 Ag1 N1 C4 105.0(7) 2_556 . . . ?
C4 N1 N2 C1 -5.3(12) . . . . ?
Ag1 N1 N2 C1 166.6(6) . . . . ?
N1 Ag1 N5 N6 -29.0(7) . . . . ?
N8 Ag1 N5 N6 171.0(7) . . . . ?
N4 Ag1 N5 N6 59.9(6) 2_556 . . . ?
N1 Ag1 N5 C32 170.0(6) . . . . ?
N8 Ag1 N5 C32 10.0(6) . . . . ?
N4 Ag1 N5 C32 -101.0(7) 2_556 . . . ?
C32 N5 N6 C29 -3.8(13) . . . . ?
Ag1 N5 N6 C29 -164.0(7) . . . . ?
C32 N5 N6 Ag2 -151.7(7) . . . . ?
Ag1 N5 N6 Ag2 48.1(8) . . . . ?
N3 Ag2 N6 N5 29.7(8) 2_566 . . . ?
N7 Ag2 N6 N5 173.0(7) . . . . ?
N3 Ag2 N6 C29 -120.7(7) 2_566 . . . ?
N7 Ag2 N6 C29 22.6(6) . . . . ?
N3 Ag2 N7 C43 124.9(7) 2_566 . . . ?
N6 Ag2 N7 C43 -7.8(6) . . . . ?
N3 Ag2 N7 C45 -71.9(10) 2_566 . . . ?
N6 Ag2 N7 C45 155.4(9) . . . . ?
N1 Ag1 N8 C46 -124.8(8) . . . . ?
N5 Ag1 N8 C46 0.9(6) . . . . ?
N4 Ag1 N8 C46 87.6(7) 2_556 . . . ?
N1 Ag1 N8 C48 34.9(12) . . . . ?
N5 Ag1 N8 C48 160.6(8) . . . . ?
N4 Ag1 N8 C48 -112.7(8) 2_556 . . . ?
N1 N2 C1 C2 1.4(12) . . . . ?
N1 N2 C1 C15 -179.1(7) . . . . ?
N2 C1 C2 C3 5.4(12) . . . . ?
C15 C1 C2 C3 -174.0(7) . . . . ?
N2 C1 C2 C5 -176.9(9) . . . . ?
C15 C1 C2 C5 3.7(15) . . . . ?
C1 C2 C3 C4 -8.3(11) . . . . ?
C5 C2 C3 C4 173.4(7) . . . . ?
C1 C2 C3 C13 173.7(7) . . . . ?
C5 C2 C3 C13 -4.6(9) . . . . ?
N2 N1 C4 C3 2.0(13) . . . . ?
Ag1 N1 C4 C3 -168.6(6) . . . . ?
N2 N1 C4 C18 179.0(7) . . . . ?
Ag1 N1 C4 C18 8.3(11) . . . . ?
C2 C3 C4 N1 4.9(12) . . . . ?
C13 C3 C4 N1 -177.8(9) . . . . ?
C2 C3 C4 C18 -171.8(8) . . . . ?
C13 C3 C4 C18 5.5(16) . . . . ?
C1 C2 C5 C6 8.3(17) . . . . ?
C3 C2 C5 C6 -173.8(9) . . . . ?
C1 C2 C5 C14 -174.0(9) . . . . ?
C3 C2 C5 C14 3.8(9) . . . . ?
C14 C5 C6 C7 3.6(12) . . . . ?
C2 C5 C6 C7 -179.1(9) . . . . ?
C5 C6 C7 C8 -0.4(13) . . . . ?
C5 C6 C7 C21 -177.6(8) . . . . ?
C6 C7 C8 C9 -1.8(14) . . . . ?
C21 C7 C8 C9 175.4(9) . . . . ?
C7 C8 C9 C14 0.6(13) . . . . ?
C7 C8 C9 C10 -179.8(9) . . . . ?
C14 C9 C10 C11 1.1(14) . . . . ?
C8 C9 C10 C11 -178.5(9) . . . . ?
C9 C10 C11 C12 -2.6(15) . . . . ?
C9 C10 C11 C25 174.6(8) . . . . ?
C10 C11 C12 C13 1.5(14) . . . . ?
C25 C11 C12 C13 -175.8(8) . . . . ?
C11 C12 C13 C14 1.1(12) . . . . ?
C11 C12 C13 C3 176.9(9) . . . . ?
C4 C3 C13 C12 9.8(17) . . . . ?
C2 C3 C13 C12 -172.7(9) . . . . ?
C4 C3 C13 C14 -174.0(9) . . . . ?
C2 C3 C13 C14 3.5(9) . . . . ?
C10 C9 C14 C13 1.6(13) . . . . ?
C8 C9 C14 C13 -178.8(8) . . . . ?
C10 C9 C14 C5 -176.8(8) . . . . ?
C8 C9 C14 C5 2.8(13) . . . . ?
C12 C13 C14 C9 -2.7(13) . . . . ?
C3 C13 C14 C9 -179.7(8) . . . . ?
C12 C13 C14 C5 175.8(8) . . . . ?
C3 C13 C14 C5 -1.1(10) . . . . ?
C6 C5 C14 C9 -5.0(13) . . . . ?
C2 C5 C14 C9 176.9(8) . . . . ?
C6 C5 C14 C13 176.5(8) . . . . ?
C2 C5 C14 C13 -1.6(9) . . . . ?
C17 N3 C15 C1 -178.9(8) . . . . ?
Ag2 N3 C15 C1 17.8(11) 2_566 . . . ?
C17 N3 C15 S1 2.2(9) . . . . ?
Ag2 N3 C15 S1 -161.0(4) 2_566 . . . ?
N2 C1 C15 N3 -135.9(8) . . . . ?
C2 C1 C15 N3 43.6(12) . . . . ?
N2 C1 C15 S1 42.9(9) . . . . ?
C2 C1 C15 S1 -137.6(7) . . . . ?
C16 S1 C15 N3 -1.9(7) . . . . ?
C16 S1 C15 C1 179.2(7) . . . . ?
C15 S1 C16 C17 1.0(8) . . . . ?
S1 C16 C17 N3 0.0(12) . . . . ?
C15 N3 C17 C16 -1.4(12) . . . . ?
Ag2 N3 C17 C16 161.4(7) 2_566 . . . ?
C20 N4 C18 C4 178.9(8) . . . . ?
Ag1 N4 C18 C4 45.9(9) 2_556 . . . ?
C20 N4 C18 S2 0.7(10) . . . . ?
Ag1 N4 C18 S2 -132.3(5) 2_556 . . . ?
N1 C4 C18 N4 -135.3(9) . . . . ?
C3 C4 C18 N4 41.6(13) . . . . ?
N1 C4 C18 S2 42.7(11) . . . . ?
C3 C4 C18 S2 -140.4(8) . . . . ?
C19 S2 C18 N4 -0.6(8) . . . . ?
C19 S2 C18 C4 -178.7(8) . . . . ?
C18 S2 C19 C20 0.4(8) . . . . ?
S2 C19 C20 N4 0.0(12) . . . . ?
C18 N4 C20 C19 -0.4(12) . . . . ?
Ag1 N4 C20 C19 128.4(8) 2_556 . . . ?
C8 C7 C21 C23 -94.3(12) . . . . ?
C6 C7 C21 C23 82.9(12) . . . . ?
C8 C7 C21 C22 143.6(12) . . . . ?
C6 C7 C21 C22 -39.2(14) . . . . ?
C8 C7 C21 C24 24.9(13) . . . . ?
C6 C7 C21 C24 -157.9(9) . . . . ?
C10 C11 C25 C27B -100.7(14) . . . . ?
C12 C11 C25 C27B 76.6(13) . . . . ?
C10 C11 C25 C26A 45.3(12) . . . . ?
C12 C11 C25 C26A -137.5(10) . . . . ?
C10 C11 C25 C28A 169.3(11) . . . . ?
C12 C11 C25 C28A -13.4(12) . . . . ?
C10 C11 C25 C26B 21.6(14) . . . . ?
C12 C11 C25 C26B -161.2(12) . . . . ?
C10 C11 C25 C28B 139.7(13) . . . . ?
C12 C11 C25 C28B -43.1(13) . . . . ?
C10 C11 C25 C27A -73.0(12) . . . . ?
C12 C11 C25 C27A 104.2(11) . . . . ?
N5 N6 C29 C30 -0.5(14) . . . . ?
Ag2 N6 C29 C30 148.6(7) . . . . ?
N5 N6 C29 C43 178.4(8) . . . . ?
Ag2 N6 C29 C43 -32.5(9) . . . . ?
N6 C29 C30 C31 6.2(14) . . . . ?
C43 C29 C30 C31 -172.5(9) . . . . ?
N6 C29 C30 C33 -175.5(10) . . . . ?
C43 C29 C30 C33 5.8(17) . . . . ?
C29 C30 C31 C32 -7.7(13) . . . . ?
C33 C30 C31 C32 173.6(8) . . . . ?
C29 C30 C31 C41 175.4(8) . . . . ?
C33 C30 C31 C41 -3.3(10) . . . . ?
N6 N5 C32 C31 1.9(13) . . . . ?
Ag1 N5 C32 C31 162.0(7) . . . . ?
N6 N5 C32 C46 -177.7(8) . . . . ?
Ag1 N5 C32 C46 -17.6(10) . . . . ?
C30 C31 C32 N5 3.8(13) . . . . ?
C41 C31 C32 N5 179.7(9) . . . . ?
C30 C31 C32 C46 -176.7(9) . . . . ?
C41 C31 C32 C46 -0.8(17) . . . . ?
C29 C30 C33 C34 7.3(19) . . . . ?
C31 C30 C33 C34 -174.3(10) . . . . ?
C29 C30 C33 C42 -175.8(10) . . . . ?
C31 C30 C33 C42 2.6(10) . . . . ?
C42 C33 C34 C35 2.1(14) . . . . ?
C30 C33 C34 C35 178.6(10) . . . . ?
C33 C34 C35 C36 0.1(15) . . . . ?
C33 C34 C35 C49 178.6(9) . . . . ?
C34 C35 C36 C37 -1.2(15) . . . . ?
C49 C35 C36 C37 -179.8(9) . . . . ?
C35 C36 C37 C42 0.0(14) . . . . ?
C35 C36 C37 C38 -179.0(10) . . . . ?
C42 C37 C38 C39 1.0(14) . . . . ?
C36 C37 C38 C39 -179.9(10) . . . . ?
C37 C38 C39 C40 -1.8(15) . . . . ?
C37 C38 C39 C53 178.6(9) . . . . ?
C38 C39 C40 C41 0.1(15) . . . . ?
C53 C39 C40 C41 179.6(9) . . . . ?
C39 C40 C41 C42 2.2(13) . . . . ?
C39 C40 C41 C31 179.5(10) . . . . ?
C32 C31 C41 C40 9.1(19) . . . . ?
C30 C31 C41 C40 -174.8(11) . . . . ?
C32 C31 C41 C42 -173.4(10) . . . . ?
C30 C31 C41 C42 2.7(10) . . . . ?
C38 C37 C42 C41 1.5(14) . . . . ?
C36 C37 C42 C41 -177.7(9) . . . . ?
C38 C37 C42 C33 -178.6(9) . . . . ?
C36 C37 C42 C33 2.2(14) . . . . ?
C40 C41 C42 C37 -3.1(14) . . . . ?
C31 C41 C42 C37 178.9(9) . . . . ?
C40 C41 C42 C33 177.0(8) . . . . ?
C31 C41 C42 C33 -1.1(10) . . . . ?
C34 C33 C42 C37 -3.3(14) . . . . ?
C30 C33 C42 C37 179.1(9) . . . . ?
C34 C33 C42 C41 176.6(8) . . . . ?
C30 C33 C42 C41 -0.9(10) . . . . ?
C45 N7 C43 C29 -173.5(8) . . . . ?
Ag2 N7 C43 C29 -6.9(11) . . . . ?
C45 N7 C43 S3 -1.3(10) . . . . ?
Ag2 N7 C43 S3 165.3(4) . . . . ?
N6 C29 C43 N7 27.2(12) . . . . ?
C30 C29 C43 N7 -154.0(10) . . . . ?
N6 C29 C43 S3 -144.0(7) . . . . ?
C30 C29 C43 S3 34.8(14) . . . . ?
C44 S3 C43 N7 2.0(8) . . . . ?
C44 S3 C43 C29 173.7(9) . . . . ?
C43 S3 C44 C45 -2.1(9) . . . . ?
S3 C44 C45 N7 1.8(12) . . . . ?
C43 N7 C45 C44 -0.3(12) . . . . ?
Ag2 N7 C45 C44 -164.1(7) . . . . ?
C48 N8 C46 C32 -174.0(8) . . . . ?
Ag1 N8 C46 C32 -11.0(10) . . . . ?
C48 N8 C46 S4 -1.3(9) . . . . ?
Ag1 N8 C46 S4 161.7(4) . . . . ?
N5 C32 C46 N8 19.1(12) . . . . ?
C31 C32 C46 N8 -160.4(9) . . . . ?
N5 C32 C46 S4 -152.6(7) . . . . ?
C31 C32 C46 S4 27.9(14) . . . . ?
C47 S4 C46 N8 0.9(7) . . . . ?
C47 S4 C46 C32 173.2(8) . . . . ?
C46 S4 C47 C48 -0.3(9) . . . . ?
S4 C47 C48 N8 -0.4(12) . . . . ?
C46 N8 C48 C47 1.1(12) . . . . ?
Ag1 N8 C48 C47 -159.4(7) . . . . ?
C36 C35 C49 C50 178.5(12) . . . . ?
C34 C35 C49 C50 0.0(16) . . . . ?
C36 C35 C49 C52 -56.4(14) . . . . ?
C34 C35 C49 C52 125.1(12) . . . . ?
C36 C35 C49 C51 60.2(13) . . . . ?
C34 C35 C49 C51 -118.3(11) . . . . ?
C38 C39 C53 C56 176.6(13) . . . . ?
C40 C39 C53 C56 -2.9(17) . . . . ?
C38 C39 C53 C54 -55.6(15) . . . . ?
C40 C39 C53 C54 124.9(13) . . . . ?
C38 C39 C53 C55 60.6(13) . . . . ?
C40 C39 C53 C55 -118.9(12) . . . . ?


#   End of CIF   ============================================================
_database_code_depnum_ccdc_archive 'CCDC 974474'
