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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H39 Cu N2 O P2 S2'
_exptl_crystal_recrystallization_method 'Toluene and chloroform'
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         813.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration ?

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'

_cell_length_a                   12.6998(7)
_cell_length_b                   13.0818(8)
_cell_length_c                   24.7253(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4107.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15721
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         28.96
_reflns_number_total             8505
_reflns_number_gt                5742
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1124P)²+0.4697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         8505
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2020
_refine_ls_wR_factor_gt          0.1770
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.02295(6) 1.03651(5) 0.64267(3) 0.0433(2) Uani 1 1 d . . .
P2 P -0.20263(12) 1.06450(11) 0.63634(6) 0.0396(3) Uani 1 1 d . . .
P1 P 0.04121(12) 0.92323(12) 0.57928(6) 0.0423(4) Uani 1 1 d . . .
S2 S -0.02249(15) 0.94782(16) 0.72719(6) 0.0613(5) Uani 1 1 d . . .
S1 S 0.03236(16) 1.20902(14) 0.64644(8) 0.0649(5) Uani 1 1 d . . .
N1 N 0.1307(5) 0.9041(4) 0.7996(2) 0.0457(13) Uani 1 1 d . . .
N2 N 0.1829(5) 1.0018(4) 0.7353(2) 0.0499(13) Uani 1 1 d . . .
H1 H 0.1834 1.0393 0.7067 0.060 Uiso 1 1 calc R . .
C28 C -0.2716(4) 0.9425(5) 0.6354(2) 0.0454(14) Uani 1 1 d . . .
C22 C 0.0329(5) 0.7871(5) 0.5960(2) 0.0446(14) Uani 1 1 d . . .
C3 C 0.0992(5) 0.9507(4) 0.7532(2) 0.0425(14) Uani 1 1 d . . .
O1 O 0.2280(6) 1.1628(5) 0.6666(3) 0.108(2) Uani 1 1 d . . .
C10 C -0.0312(5) 0.9302(4) 0.5150(2) 0.0393(12) Uani 1 1 d . . .
C45 C -0.1963(7) 1.1613(5) 0.7365(2) 0.0551(18) Uani 1 1 d . . .
H45 H -0.1244 1.1484 0.7346 0.066 Uiso 1 1 calc R . .
C14 C -0.1154(6) 0.8575(6) 0.4360(3) 0.064(2) Uani 1 1 d . . .
H14 H -0.1340 0.8007 0.4155 0.077 Uiso 1 1 calc R . .
C16 C 0.1788(5) 0.9355(5) 0.5579(2) 0.0444(14) Uani 1 1 d . . .
C13 C -0.1390(5) 0.9530(6) 0.4173(3) 0.0632(19) Uani 1 1 d . . .
H13 H -0.1747 0.9612 0.3848 0.076 Uiso 1 1 calc R . .
C23 C 0.1010(6) 0.7149(5) 0.5743(3) 0.0559(17) Uani 1 1 d . . .
H23 H 0.1551 0.7357 0.5515 0.067 Uiso 1 1 calc R . .
C27 C -0.0453(5) 0.7530(5) 0.6301(3) 0.0553(17) Uani 1 1 d . . .
H27 H -0.0914 0.8001 0.6453 0.066 Uiso 1 1 calc R . .
C12 C -0.1098(6) 1.0364(6) 0.4470(3) 0.0570(17) Uani 1 1 d . . .
H12 H -0.1275 1.1015 0.4349 0.068 Uiso 1 1 calc R . .
C11 C -0.0538(5) 1.0252(5) 0.4949(2) 0.0519(16) Uani 1 1 d . . .
H11 H -0.0315 1.0830 0.5136 0.062 Uiso 1 1 calc R . .
C6 C 0.3731(6) 1.0213(6) 0.7644(3) 0.069(2) Uani 1 1 d . . .
H6 H 0.3960 1.0623 0.7360 0.083 Uiso 1 1 calc R . .
C40 C -0.2597(6) 1.1306(5) 0.6951(3) 0.0502(16) Uani 1 1 d . . .
C4 C 0.2350(5) 0.9241(5) 0.8096(3) 0.0480(15) Uani 1 1 d . . .
C15 C -0.0628(6) 0.8432(6) 0.4863(3) 0.0587(18) Uani 1 1 d . . .
H15 H -0.0499 0.7780 0.4998 0.070 Uiso 1 1 calc R . .
C39 C -0.3564(6) 1.1219(7) 0.5592(3) 0.071(2) Uani 1 1 d . . .
H39 H -0.4005 1.0732 0.5746 0.085 Uiso 1 1 calc R . .
C20 C 0.3177(6) 0.9478(6) 0.4915(3) 0.070(2) Uani 1 1 d . . .
H20 H 0.3382 0.9549 0.4556 0.084 Uiso 1 1 calc R . .
C29 C -0.2977(6) 0.8934(6) 0.6830(3) 0.065(2) Uani 1 1 d . . .
H29 H -0.2886 0.9264 0.7160 0.078 Uiso 1 1 calc R . .
C25 C 0.0109(6) 0.5804(6) 0.6214(3) 0.069(2) Uani 1 1 d . . .
H25 H 0.0049 0.5118 0.6307 0.083 Uiso 1 1 calc R . .
C2 C 0.1975(7) 1.3391(6) 0.6564(3) 0.076(2) Uani 1 1 d . . .
H2A H 0.1380 1.3823 0.6493 0.113 Uiso 1 1 calc R . .
H2B H 0.2488 1.3477 0.6282 0.113 Uiso 1 1 calc R . .
H2C H 0.2282 1.3572 0.6905 0.113 Uiso 1 1 calc R . .
C41 C -0.3650(7) 1.1540(7) 0.6980(4) 0.078(2) Uani 1 1 d . . .
H41 H -0.4094 1.1350 0.6698 0.094 Uiso 1 1 calc R . .
C9 C 0.3046(7) 0.8934(5) 0.8499(3) 0.076(2) Uani 1 1 d . . .
H9 H 0.2833 0.8500 0.8777 0.091 Uiso 1 1 calc R . .
C35 C -0.1927(6) 1.2121(5) 0.5550(3) 0.0549(17) Uani 1 1 d . . .
H35 H -0.1249 1.2240 0.5679 0.066 Uiso 1 1 calc R . .
C5 C 0.2688(5) 0.9867(5) 0.7688(3) 0.0495(16) Uani 1 1 d . . .
C24 C 0.0887(6) 0.6125(5) 0.5864(3) 0.0610(19) Uani 1 1 d . . .
H24 H 0.1335 0.5646 0.5707 0.073 Uiso 1 1 calc R . .
C34 C -0.2560(6) 1.1349(5) 0.5793(3) 0.0503(16) Uani 1 1 d . . .
C21 C 0.2106(6) 0.9414(5) 0.5045(3) 0.0558(16) Uani 1 1 d . . .
H21 H 0.1605 0.9412 0.4771 0.067 Uiso 1 1 calc R . .
C36 C -0.2302(8) 1.2681(7) 0.5137(3) 0.077(3) Uani 1 1 d . . .
H36 H -0.1874 1.3178 0.4982 0.093 Uiso 1 1 calc R . .
C33 C -0.2856(6) 0.8920(5) 0.5860(3) 0.0608(19) Uani 1 1 d . . .
H33 H -0.2684 0.9236 0.5535 0.073 Uiso 1 1 calc R . .
C31 C -0.3520(9) 0.7471(7) 0.6339(6) 0.104(3) Uani 1 1 d . . .
H31 H -0.3804 0.6815 0.6338 0.124 Uiso 1 1 calc R . .
C30 C -0.3372(8) 0.7956(7) 0.6815(4) 0.083(3) Uani 1 1 d . . .
H30 H -0.3540 0.7625 0.7137 0.100 Uiso 1 1 calc R . .
C37 C -0.3285(10) 1.2540(8) 0.4939(3) 0.091(3) Uani 1 1 d . . .
H37 H -0.3527 1.2940 0.4654 0.109 Uiso 1 1 calc R . .
C38 C -0.3925(8) 1.1804(8) 0.5161(4) 0.097(3) Uani 1 1 d . . .
H38 H -0.4597 1.1698 0.5024 0.116 Uiso 1 1 calc R . .
C26 C -0.0567(6) 0.6507(6) 0.6420(4) 0.074(2) Uani 1 1 d . . .
H26 H -0.1113 0.6296 0.6645 0.089 Uiso 1 1 calc R . .
C19 C 0.3927(6) 0.9435(6) 0.5314(4) 0.073(2) Uani 1 1 d . . .
H19 H 0.4638 0.9453 0.5226 0.088 Uiso 1 1 calc R . .
C1 C 0.1630(7) 1.2316(6) 0.6579(3) 0.067(2) Uani 1 1 d . . .
C18 C 0.3621(6) 0.9367(7) 0.5841(4) 0.076(2) Uani 1 1 d . . .
H18 H 0.4129 0.9341 0.6112 0.091 Uiso 1 1 calc R . .
C17 C 0.2560(5) 0.9335(7) 0.5980(3) 0.068(2) Uani 1 1 d . . .
H17 H 0.2364 0.9300 0.6342 0.082 Uiso 1 1 calc R . .
C8 C 0.4051(8) 0.9292(8) 0.8472(4) 0.096(3) Uani 1 1 d . . .
H8 H 0.4522 0.9120 0.8745 0.115 Uiso 1 1 calc R . .
C32 C -0.3270(8) 0.7908(6) 0.5872(4) 0.082(3) Uani 1 1 d . . .
H32 H -0.3366 0.7552 0.5550 0.098 Uiso 1 1 calc R . .
C7 C 0.4391(8) 0.9899(7) 0.8056(4) 0.089(3) Uani 1 1 d . . .
H7 H 0.5092 1.0107 0.8050 0.106 Uiso 1 1 calc R . .
C43 C -0.3427(11) 1.2337(7) 0.7829(4) 0.089(3) Uani 1 1 d . . .
H43 H -0.3704 1.2687 0.8124 0.107 Uiso 1 1 calc R . .
C44 C -0.2360(10) 1.2107(6) 0.7809(3) 0.081(3) Uani 1 1 d . . .
H44 H -0.1919 1.2287 0.8094 0.097 Uiso 1 1 calc R . .
C42 C -0.4056(9) 1.2051(8) 0.7419(4) 0.095(3) Uani 1 1 d . . .
H42 H -0.4772 1.2200 0.7432 0.113 Uiso 1 1 calc R . .
H2 H 0.085(4) 0.864(4) 0.814(2) 0.015(13) Uiso 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 P1 2.3057(18) . ?
Cu1 P2 2.3165(17) . ?
Cu1 S1 2.365(2) . ?
Cu1 S2 2.3903(17) . ?
P2 C34 1.815(7) . ?
P2 C28 1.820(6) . ?
P2 C40 1.840(7) . ?
P1 C22 1.832(6) . ?
P1 C16 1.833(6) . ?
P1 C10 1.839(6) . ?
S2 C3 1.674(7) . ?
S1 C1 1.709(9) . ?
N1 C3 1.359(7) . ?
N1 C4 1.372(9) . ?
N1 H2 0.86(5) . ?
N2 C3 1.331(8) . ?
N2 C5 1.384(8) . ?
N2 H1 0.8600 . ?
C28 C29 1.383(9) . ?
C28 C33 1.399(9) . ?
C22 C27 1.376(9) . ?
C22 C23 1.388(9) . ?
O1 C1 1.240(10) . ?
C10 C11 1.369(9) . ?
C10 C15 1.400(9) . ?
C45 C40 1.364(9) . ?
C45 C44 1.369(10) . ?
C45 H45 0.9300 . ?
C14 C13 1.366(11) . ?
C14 C15 1.425(10) . ?
C14 H14 0.9300 . ?
C16 C21 1.383(8) . ?
C16 C17 1.394(9) . ?
C13 C12 1.366(10) . ?
C13 H13 0.9300 . ?
C23 C24 1.382(10) . ?
C23 H23 0.9300 . ?
C27 C26 1.378(10) . ?
C27 H27 0.9300 . ?
C12 C11 1.390(9) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C6 C7 1.381(11) . ?
C6 C5 1.404(10) . ?
C6 H6 0.9300 . ?
C40 C41 1.373(11) . ?
C4 C5 1.369(9) . ?
C4 C9 1.392(10) . ?
C15 H15 0.9300 . ?
C39 C34 1.380(10) . ?
C39 C38 1.389(11) . ?
C39 H39 0.9300 . ?
C20 C19 1.373(11) . ?
C20 C21 1.400(10) . ?
C20 H20 0.9300 . ?
C29 C30 1.374(11) . ?
C29 H29 0.9300 . ?
C25 C26 1.358(11) . ?
C25 C24 1.379(11) . ?
C25 H25 0.9300 . ?
C2 C1 1.473(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C41 C42 1.376(12) . ?
C41 H41 0.9300 . ?
C9 C8 1.361(13) . ?
C9 H9 0.9300 . ?
C35 C36 1.345(10) . ?
C35 C34 1.424(10) . ?
C35 H35 0.9300 . ?
C24 H24 0.9300 . ?
C21 H21 0.9300 . ?
C36 C37 1.354(14) . ?
C36 H36 0.9300 . ?
C33 C32 1.425(10) . ?
C33 H33 0.9300 . ?
C31 C32 1.327(14) . ?
C31 C30 1.352(14) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C37 C38 1.374(14) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C26 H26 0.9300 . ?
C19 C18 1.362(12) . ?
C19 H19 0.9300 . ?
C18 C17 1.391(10) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C8 C7 1.370(13) . ?
C8 H8 0.9300 . ?
C32 H32 0.9300 . ?
C7 H7 0.9300 . ?
C43 C42 1.345(14) . ?
C43 C44 1.390(16) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 113.81(6) . . ?
P1 Cu1 S1 122.34(7) . . ?
P2 Cu1 S1 98.30(7) . . ?
P1 Cu1 S2 106.35(7) . . ?
P2 Cu1 S2 97.94(6) . . ?
S1 Cu1 S2 115.34(8) . . ?
C34 P2 C28 104.8(3) . . ?
C34 P2 C40 103.1(3) . . ?
C28 P2 C40 103.5(3) . . ?
C34 P2 Cu1 120.0(2) . . ?
C28 P2 Cu1 109.64(19) . . ?
C40 P2 Cu1 114.2(2) . . ?
C22 P1 C16 101.8(3) . . ?
C22 P1 C10 102.4(3) . . ?
C16 P1 C10 102.9(3) . . ?
C22 P1 Cu1 116.8(2) . . ?
C16 P1 Cu1 118.5(2) . . ?
C10 P1 Cu1 112.28(19) . . ?
C3 S2 Cu1 109.1(2) . . ?
C1 S1 Cu1 117.4(3) . . ?
C3 N1 C4 110.5(6) . . ?
C3 N1 H2 115(3) . . ?
C4 N1 H2 134(3) . . ?
C3 N2 C5 111.0(5) . . ?
C3 N2 H1 124.5 . . ?
C5 N2 H1 124.5 . . ?
C29 C28 C33 119.5(6) . . ?
C29 C28 P2 120.8(5) . . ?
C33 C28 P2 119.1(5) . . ?
C27 C22 C23 117.8(6) . . ?
C27 C22 P1 119.6(5) . . ?
C23 C22 P1 122.5(5) . . ?
N2 C3 N1 105.7(6) . . ?
N2 C3 S2 128.3(4) . . ?
N1 C3 S2 125.8(5) . . ?
C11 C10 C15 119.6(5) . . ?
C11 C10 P1 117.6(5) . . ?
C15 C10 P1 122.7(5) . . ?
C40 C45 C44 121.6(8) . . ?
C40 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C13 C14 C15 121.2(7) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C21 C16 C17 118.4(6) . . ?
C21 C16 P1 124.0(5) . . ?
C17 C16 P1 117.6(5) . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C27 C26 121.4(7) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C6 C5 114.9(8) . . ?
C7 C6 H6 122.5 . . ?
C5 C6 H6 122.5 . . ?
C45 C40 C41 118.1(7) . . ?
C45 C40 P2 119.9(5) . . ?
C41 C40 P2 122.0(6) . . ?
C5 C4 N1 106.5(6) . . ?
C5 C4 C9 120.1(7) . . ?
N1 C4 C9 133.4(7) . . ?
C10 C15 C14 118.0(6) . . ?
C10 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C34 C39 C38 120.9(8) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C19 C20 C21 120.4(7) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C30 C29 C28 119.8(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C26 C25 C24 118.9(7) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C40 C41 C42 120.9(9) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C8 C9 C4 117.4(8) . . ?
C8 C9 H9 121.3 . . ?
C4 C9 H9 121.3 . . ?
C36 C35 C34 120.5(8) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C4 C5 N2 106.2(6) . . ?
C4 C5 C6 123.0(6) . . ?
N2 C5 C6 130.7(7) . . ?
C25 C24 C23 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C39 C34 C35 117.2(7) . . ?
C39 C34 P2 124.3(6) . . ?
C35 C34 P2 118.5(5) . . ?
C16 C21 C20 120.4(7) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C35 C36 C37 121.8(9) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C28 C33 C32 117.9(8) . . ?
C28 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C32 C31 C30 121.5(8) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C30 C29 120.7(9) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C36 C37 C38 119.8(8) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 119.8(9) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C25 C26 C27 120.7(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C18 C19 C20 119.5(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
O1 C1 C2 119.9(8) . . ?
O1 C1 S1 123.3(6) . . ?
C2 C1 S1 116.7(7) . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C9 C8 C7 122.2(8) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C31 C32 C33 120.4(8) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C8 C7 C6 122.3(9) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C42 C43 C44 119.5(8) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 119.4(9) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C42 C41 120.6(10) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.879
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.501
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 935064'
#######################################################################
#
#                 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_cutta-mt
#TrackingRef 'cif 2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 Cu N2 O P S6'
_exptl_crystal_recrystallization_method 'Chlorofrom and Methanol'
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Yellow

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         707.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   10.0157(12)
_cell_length_b                   10.0218(12)
_cell_length_c                   18.170(2)
_cell_angle_alpha                77.489(11)
_cell_angle_beta                 79.640(11)
_cell_angle_gamma                66.284(12)
_cell_volume                     1621.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20905
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         32.59
_reflns_number_total             10588
_reflns_number_gt                5581
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0481P)²+1.0028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10588
_refine_ls_number_parameters     369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73841(5) 0.04757(6) 0.23244(3) 0.04709(15) Uani 1 1 d . . .
S1 S 0.73154(12) -0.16743(12) 0.21245(6) 0.0530(3) Uani 1 1 d . . .
S3 S 0.90030(10) 0.14325(12) 0.14512(6) 0.0524(3) Uani 1 1 d . . .
P1 P 0.84922(9) 0.00849(11) 0.33935(5) 0.0400(2) Uani 1 1 d . . .
S2 S 0.67948(15) -0.42687(13) 0.15510(7) 0.0704(3) Uani 1 1 d . . .
S4 S 0.98563(14) 0.25888(17) -0.01313(8) 0.0788(4) Uani 1 1 d . . .
S5 S 0.51964(10) 0.25497(13) 0.25501(7) 0.0598(3) Uani 1 1 d . . .
S6 S 0.19797(12) 0.38913(16) 0.24258(9) 0.0772(4) Uani 1 1 d . . .
O1 O 0.6135(3) -0.0080(3) 0.08888(15) 0.0544(7) Uani 1 1 d . . .
C9 C 0.3744(4) 0.2651(5) 0.2174(2) 0.0505(9) Uani 1 1 d . . .
N1 N 0.7894(4) 0.1511(4) 0.0207(2) 0.0549(8) Uani 1 1 d D . .
C1 C 0.6569(4) -0.1327(4) 0.1291(2) 0.0409(8) Uani 1 1 d . . .
N2 N 0.3722(4) 0.1866(5) 0.1691(2) 0.0614(10) Uani 1 1 d . . .
C2 C 0.6400(4) -0.2542(4) 0.1041(2) 0.0411(8) Uani 1 1 d . . .
C12 C 0.8069(4) -0.1188(4) 0.4198(2) 0.0446(8) Uani 1 1 d . . .
C6 C 0.8796(4) 0.1782(4) 0.0527(2) 0.0472(8) Uani 1 1 d . . .
C18 C 0.7996(4) 0.1770(4) 0.3790(2) 0.0446(8) Uani 1 1 d . . .
C24 C 1.0502(4) -0.0657(5) 0.3264(2) 0.0462(9) Uani 1 1 d . . .
C3 C 0.5888(5) -0.2444(5) 0.0374(2) 0.0565(10) Uani 1 1 d . . .
H019 H 0.5610 -0.1588 0.0018 0.068 Uiso 1 1 calc R . .
C5 C 0.6264(5) -0.4844(5) 0.0877(3) 0.0627(11) Uani 1 1 d . . .
H020 H 0.6276 -0.5790 0.0916 0.075 Uiso 1 1 calc R . .
C17 C 0.9063(5) -0.2133(6) 0.4697(3) 0.0715(13) Uani 1 1 d . . .
H021 H 1.0030 -0.2198 0.4612 0.086 Uiso 1 1 calc R . .
C29 C 1.1201(5) -0.1917(6) 0.2928(3) 0.0675(12) Uani 1 1 d . . .
H022 H 1.0651 -0.2362 0.2788 0.081 Uiso 1 1 calc R . .
C26 C 1.2866(5) -0.0614(6) 0.3315(3) 0.0739(14) Uani 1 1 d . . .
H023 H 1.3431 -0.0173 0.3445 0.089 Uiso 1 1 calc R . .
C23 C 0.7900(5) 0.3063(5) 0.3290(3) 0.0615(11) Uani 1 1 d . . .
H024 H 0.8096 0.3042 0.2772 0.074 Uiso 1 1 calc R . .
C7 C 0.7980(5) 0.1796(6) -0.0618(3) 0.0748(14) Uani 1 1 d . . .
H02A H 0.7015 0.2393 -0.0782 0.090 Uiso 1 1 calc R . .
H02B H 0.8344 0.0872 -0.0814 0.090 Uiso 1 1 calc R . .
C15 C 0.7225(7) -0.2916(6) 0.5459(3) 0.0757(14) Uani 1 1 d . . .
H026 H 0.6947 -0.3495 0.5881 0.091 Uiso 1 1 calc R . .
C25 C 1.1342(4) 0.0006(5) 0.3457(2) 0.0543(10) Uani 1 1 d . . .
H027 H 1.0893 0.0855 0.3679 0.065 Uiso 1 1 calc R . .
C19 C 0.7675(4) 0.1837(5) 0.4561(2) 0.0550(10) Uani 1 1 d . . .
H028 H 0.7749 0.0985 0.4908 0.066 Uiso 1 1 calc R . .
C27 C 1.3539(5) -0.1855(7) 0.2988(3) 0.0832(17) Uani 1 1 d . . .
H029 H 1.4555 -0.2254 0.2894 0.100 Uiso 1 1 calc R . .
C16 C 0.8630(6) -0.2979(7) 0.5322(3) 0.0864(16) Uani 1 1 d . . .
H030 H 0.9309 -0.3604 0.5656 0.104 Uiso 1 1 calc R . .
C14 C 0.6241(5) -0.2002(6) 0.4972(3) 0.0771(15) Uani 1 1 d . . .
H031 H 0.5278 -0.1949 0.5067 0.093 Uiso 1 1 calc R . .
C4 C 0.5828(5) -0.3778(5) 0.0287(3) 0.0613(12) Uani 1 1 d . . .
H032 H 0.5518 -0.3904 -0.0137 0.074 Uiso 1 1 calc R . .
C13 C 0.6647(4) -0.1129(5) 0.4326(3) 0.0590(11) Uani 1 1 d . . .
H033 H 0.5966 -0.0521 0.3989 0.071 Uiso 1 1 calc R . .
C20 C 0.7245(5) 0.3171(6) 0.4813(3) 0.0710(13) Uani 1 1 d . . .
H034 H 0.6998 0.3218 0.5327 0.085 Uiso 1 1 calc R . .
C28 C 1.2720(5) -0.2513(7) 0.2799(3) 0.0893(17) Uani 1 1 d . . .
H035 H 1.3183 -0.3368 0.2583 0.107 Uiso 1 1 calc R . .
C11 C 0.1197(6) 0.3421(7) 0.1747(4) 0.113(2) Uani 1 1 d . . .
H03A H 0.0296 0.3289 0.1976 0.135 Uiso 1 1 calc R . .
H03B H 0.0974 0.4203 0.1313 0.135 Uiso 1 1 calc R . .
C21 C 0.7181(6) 0.4419(6) 0.4312(3) 0.0842(16) Uani 1 1 d . . .
H037 H 0.6905 0.5307 0.4489 0.101 Uiso 1 1 calc R . .
C10 C 0.2288(5) 0.2033(7) 0.1508(3) 0.0831(16) Uani 1 1 d . . .
H03C H 0.2038 0.1201 0.1774 0.100 Uiso 1 1 calc R . .
H03D H 0.2311 0.2074 0.0968 0.100 Uiso 1 1 calc R . .
C22 C 0.7520(6) 0.4374(6) 0.3549(3) 0.0821(15) Uani 1 1 d . . .
H039 H 0.7494 0.5223 0.3210 0.098 Uiso 1 1 calc R . .
C8 C 0.8980(8) 0.2580(8) -0.0904(3) 0.103(2) Uani 1 1 d . . .
H04A H 0.8435 0.3586 -0.1130 0.124 Uiso 1 1 calc R . .
H04B H 0.9710 0.2091 -0.1289 0.124 Uiso 1 1 calc R . .
H1A H 0.449(5) 0.117(5) 0.150(2) 0.065(14) Uiso 1 1 d . . .
H2A H 0.739(4) 0.100(4) 0.047(2) 0.054(12) Uiso 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 S1 2.2905(11) . ?
Cu1 P1 2.2924(10) . ?
Cu1 S5 2.3817(12) . ?
Cu1 S3 2.3942(11) . ?
S1 C1 1.716(3) . ?
S3 C6 1.673(4) . ?
P1 C18 1.828(4) . ?
P1 C12 1.829(4) . ?
P1 C24 1.833(4) . ?
S2 C2 1.701(4) . ?
S2 C5 1.704(4) . ?
S4 C6 1.740(4) . ?
S4 C8 1.788(6) . ?
S5 C9 1.674(4) . ?
S6 C9 1.751(4) . ?
S6 C11 1.804(6) . ?
O1 C1 1.252(4) . ?
C9 N2 1.308(5) . ?
N1 C6 1.297(5) . ?
N1 C7 1.458(5) . ?
N1 H2A 0.870(18) . ?
C1 C2 1.466(5) . ?
N2 C10 1.468(5) . ?
N2 H1A 0.87(4) . ?
C2 C3 1.368(5) . ?
C12 C13 1.380(5) . ?
C12 C17 1.381(6) . ?
C18 C19 1.390(5) . ?
C18 C23 1.391(6) . ?
C24 C25 1.389(5) . ?
C24 C29 1.388(6) . ?
C3 C4 1.407(5) . ?
C3 H019 0.9300 . ?
C5 C4 1.333(6) . ?
C5 H020 0.9300 . ?
C17 C16 1.377(6) . ?
C17 H021 0.9300 . ?
C29 C28 1.389(6) . ?
C29 H022 0.9300 . ?
C26 C27 1.362(7) . ?
C26 C25 1.395(6) . ?
C26 H023 0.9300 . ?
C23 C22 1.376(6) . ?
C23 H024 0.9300 . ?
C7 C8 1.470(7) . ?
C7 H02A 0.9700 . ?
C7 H02B 0.9700 . ?
C15 C14 1.352(7) . ?
C15 C16 1.362(7) . ?
C15 H026 0.9300 . ?
C25 H027 0.9300 . ?
C19 C20 1.383(6) . ?
C19 H028 0.9300 . ?
C27 C28 1.363(7) . ?
C27 H029 0.9300 . ?
C16 H030 0.9300 . ?
C14 C13 1.407(7) . ?
C14 H031 0.9300 . ?
C4 H032 0.9300 . ?
C13 H033 0.9300 . ?
C20 C21 1.363(7) . ?
C20 H034 0.9300 . ?
C28 H035 0.9300 . ?
C11 C10 1.479(8) . ?
C11 H03A 0.9700 . ?
C11 H03B 0.9700 . ?
C21 C22 1.373(7) . ?
C21 H037 0.9300 . ?
C10 H03C 0.9700 . ?
C10 H03D 0.9700 . ?
C22 H039 0.9300 . ?
C8 H04A 0.9700 . ?
C8 H04B 0.9700 . ?

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
S1 Cu1 P1 110.76(4) . . ?
S1 Cu1 S5 121.52(4) . . ?
P1 Cu1 S5 100.77(4) . . ?
S1 Cu1 S3 116.59(4) . . ?
P1 Cu1 S3 97.30(4) . . ?
S5 Cu1 S3 106.13(4) . . ?
C1 S1 Cu1 108.35(13) . . ?
C6 S3 Cu1 118.53(14) . . ?
C18 P1 C12 103.38(17) . . ?
C18 P1 C24 104.34(17) . . ?
C12 P1 C24 103.40(17) . . ?
C18 P1 Cu1 113.02(12) . . ?
C12 P1 Cu1 116.15(11) . . ?
C24 P1 Cu1 115.10(12) . . ?
C2 S2 C5 91.95(19) . . ?
C6 S4 C8 92.3(2) . . ?
C9 S5 Cu1 114.87(16) . . ?
C9 S6 C11 92.3(2) . . ?
N2 C9 S5 127.8(3) . . ?
N2 C9 S6 111.2(3) . . ?
S5 C9 S6 121.0(3) . . ?
C6 N1 C7 118.1(4) . . ?
C6 N1 H2A 120(3) . . ?
C7 N1 H2A 120(3) . . ?
O1 C1 C2 118.0(3) . . ?
O1 C1 S1 123.4(3) . . ?
C2 C1 S1 118.6(3) . . ?
C9 N2 C10 117.9(4) . . ?
C9 N2 H1A 125(3) . . ?
C10 N2 H1A 116(3) . . ?
C3 C2 C1 124.9(4) . . ?
C3 C2 S2 110.7(3) . . ?
C1 C2 S2 124.4(3) . . ?
C13 C12 C17 119.0(4) . . ?
C13 C12 P1 117.2(3) . . ?
C17 C12 P1 123.8(3) . . ?
N1 C6 S3 127.3(3) . . ?
N1 C6 S4 111.9(3) . . ?
S3 C6 S4 120.9(2) . . ?
C19 C18 C23 118.3(4) . . ?
C19 C18 P1 123.6(3) . . ?
C23 C18 P1 118.1(3) . . ?
C25 C24 C29 119.0(4) . . ?
C25 C24 P1 123.5(3) . . ?
C29 C24 P1 117.4(3) . . ?
C2 C3 C4 112.6(4) . . ?
C2 C3 H019 123.7 . . ?
C4 C3 H019 123.7 . . ?
C4 C5 S2 112.0(3) . . ?
C4 C5 H020 124.0 . . ?
S2 C5 H020 124.0 . . ?
C16 C17 C12 120.3(4) . . ?
C16 C17 H021 119.8 . . ?
C12 C17 H021 119.8 . . ?
C28 C29 C24 120.2(5) . . ?
C28 C29 H022 119.9 . . ?
C24 C29 H022 119.9 . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H023 119.5 . . ?
C25 C26 H023 119.5 . . ?
C22 C23 C18 121.1(4) . . ?
C22 C23 H024 119.4 . . ?
C18 C23 H024 119.4 . . ?
N1 C7 C8 108.1(4) . . ?
N1 C7 H02A 110.1 . . ?
C8 C7 H02A 110.1 . . ?
N1 C7 H02B 110.1 . . ?
C8 C7 H02B 110.1 . . ?
H02A C7 H02B 108.4 . . ?
C14 C15 C16 119.2(5) . . ?
C14 C15 H026 120.4 . . ?
C16 C15 H026 120.4 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H027 120.3 . . ?
C26 C25 H027 120.3 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H028 120.0 . . ?
C18 C19 H028 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H029 120.0 . . ?
C28 C27 H029 120.0 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H030 119.4 . . ?
C17 C16 H030 119.4 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H031 119.4 . . ?
C13 C14 H031 119.4 . . ?
C5 C4 C3 112.7(4) . . ?
C5 C4 H032 123.6 . . ?
C3 C4 H032 123.6 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H033 120.4 . . ?
C14 C13 H033 120.4 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H034 119.7 . . ?
C19 C20 H034 119.7 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H035 119.7 . . ?
C29 C28 H035 119.7 . . ?
C10 C11 S6 107.5(3) . . ?
C10 C11 H03A 110.2 . . ?
S6 C11 H03A 110.2 . . ?
C10 C11 H03B 110.2 . . ?
S6 C11 H03B 110.2 . . ?
H03A C11 H03B 108.5 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H037 119.8 . . ?
C22 C21 H037 119.8 . . ?
N2 C10 C11 107.4(4) . . ?
N2 C10 H03C 110.2 . . ?
C11 C10 H03C 110.2 . . ?
N2 C10 H03D 110.2 . . ?
C11 C10 H03D 110.2 . . ?
H03C C10 H03D 108.5 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H039 120.2 . . ?
C23 C22 H039 120.2 . . ?
C7 C8 S4 108.8(4) . . ?
C7 C8 H04A 109.9 . . ?
S4 C8 H04A 109.9 . . ?
C7 C8 H04B 109.9 . . ?
S4 C8 H04B 109.9 . . ?
H04A C8 H04B 108.3 . . ?

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
P1 Cu1 S1 C1 -176.68(12) . . . . ?
S5 Cu1 S1 C1 65.49(14) . . . . ?
S3 Cu1 S1 C1 -66.69(13) . . . . ?
S1 Cu1 S3 C6 56.78(16) . . . . ?
P1 Cu1 S3 C6 174.41(15) . . . . ?
S5 Cu1 S3 C6 -82.11(16) . . . . ?
S1 Cu1 P1 C18 -158.29(13) . . . . ?
S5 Cu1 P1 C18 -28.40(14) . . . . ?
S3 Cu1 P1 C18 79.63(13) . . . . ?
S1 Cu1 P1 C12 -39.03(14) . . . . ?
S5 Cu1 P1 C12 90.85(14) . . . . ?
S3 Cu1 P1 C12 -161.12(14) . . . . ?
S1 Cu1 P1 C24 81.97(16) . . . . ?
S5 Cu1 P1 C24 -148.14(15) . . . . ?
S3 Cu1 P1 C24 -40.11(16) . . . . ?
S1 Cu1 S5 C9 -26.90(17) . . . . ?
P1 Cu1 S5 C9 -149.59(16) . . . . ?
S3 Cu1 S5 C9 109.48(16) . . . . ?
Cu1 S5 C9 N2 -10.7(4) . . . . ?
Cu1 S5 C9 S6 168.07(18) . . . . ?
C11 S6 C9 N2 -5.8(4) . . . . ?
C11 S6 C9 S5 175.2(3) . . . . ?
Cu1 S1 C1 O1 -0.9(3) . . . . ?
Cu1 S1 C1 C2 -179.6(2) . . . . ?
S5 C9 N2 C10 173.0(4) . . . . ?
S6 C9 N2 C10 -5.9(5) . . . . ?
O1 C1 C2 C3 4.5(6) . . . . ?
S1 C1 C2 C3 -176.8(3) . . . . ?
O1 C1 C2 S2 -174.7(3) . . . . ?
S1 C1 C2 S2 4.1(4) . . . . ?
C5 S2 C2 C3 -0.4(3) . . . . ?
C5 S2 C2 C1 178.8(3) . . . . ?
C18 P1 C12 C13 86.0(3) . . . . ?
C24 P1 C12 C13 -165.4(3) . . . . ?
Cu1 P1 C12 C13 -38.3(3) . . . . ?
C18 P1 C12 C17 -90.5(4) . . . . ?
C24 P1 C12 C17 18.1(4) . . . . ?
Cu1 P1 C12 C17 145.1(3) . . . . ?
C7 N1 C6 S3 -175.0(3) . . . . ?
C7 N1 C6 S4 4.7(5) . . . . ?
Cu1 S3 C6 N1 -4.5(4) . . . . ?
Cu1 S3 C6 S4 175.82(16) . . . . ?
C8 S4 C6 N1 0.9(4) . . . . ?
C8 S4 C6 S3 -179.4(3) . . . . ?
C12 P1 C18 C19 11.3(3) . . . . ?
C24 P1 C18 C19 -96.6(3) . . . . ?
Cu1 P1 C18 C19 137.7(3) . . . . ?
C12 P1 C18 C23 -167.1(3) . . . . ?
C24 P1 C18 C23 85.1(3) . . . . ?
Cu1 P1 C18 C23 -40.7(3) . . . . ?
C18 P1 C24 C25 0.8(4) . . . . ?
C12 P1 C24 C25 -107.0(4) . . . . ?
Cu1 P1 C24 C25 125.2(3) . . . . ?
C18 P1 C24 C29 -176.6(3) . . . . ?
C12 P1 C24 C29 75.6(4) . . . . ?
Cu1 P1 C24 C29 -52.2(4) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
S2 C2 C3 C4 -0.1(5) . . . . ?
C2 S2 C5 C4 0.9(4) . . . . ?
C13 C12 C17 C16 -1.3(7) . . . . ?
P1 C12 C17 C16 175.1(4) . . . . ?
C25 C24 C29 C28 1.1(7) . . . . ?
P1 C24 C29 C28 178.6(4) . . . . ?
C19 C18 C23 C22 1.0(6) . . . . ?
P1 C18 C23 C22 179.5(4) . . . . ?
C6 N1 C7 C8 -8.9(6) . . . . ?
C29 C24 C25 C26 -0.5(6) . . . . ?
P1 C24 C25 C26 -177.9(3) . . . . ?
C27 C26 C25 C24 0.2(7) . . . . ?
C23 C18 C19 C20 1.2(6) . . . . ?
P1 C18 C19 C20 -177.1(3) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C14 C15 C16 C17 -0.2(9) . . . . ?
C12 C17 C16 C15 0.6(8) . . . . ?
C16 C15 C14 C13 0.7(8) . . . . ?
S2 C5 C4 C3 -1.2(5) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C17 C12 C13 C14 1.7(6) . . . . ?
P1 C12 C13 C14 -175.0(3) . . . . ?
C15 C14 C13 C12 -1.4(7) . . . . ?
C18 C19 C20 C21 -2.2(7) . . . . ?
C26 C27 C28 C29 0.9(9) . . . . ?
C24 C29 C28 C27 -1.3(9) . . . . ?
C9 S6 C11 C10 15.1(5) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?
C9 N2 C10 C11 17.4(7) . . . . ?
S6 C11 C10 N2 -19.7(6) . . . . ?
C20 C21 C22 C23 1.3(8) . . . . ?
C18 C23 C22 C21 -2.3(8) . . . . ?
N1 C7 C8 S4 8.7(6) . . . . ?
C6 S4 C8 C7 -5.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.895
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 935065'
#######################################################################
#
#                 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_cutta-mb
#TrackingRef 'cif 3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H39 Cu N2 O P2 S3'
_exptl_crystal_recrystallization_method 'Chloroform and methanol'
_chemical_melting_point          ?

_exptl_crystal_description       'Block '
_exptl_crystal_colour            Yellow

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         881.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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                   13.2247(4)
_cell_length_b                   19.1038(6)
_cell_length_c                   18.0282(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.708(4)
_cell_angle_gamma                90.00
_cell_volume                     4314.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21407
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         29.17
_reflns_number_total             9839
_reflns_number_gt                6548
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0567P)²+7.1026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9839
_refine_ls_number_parameters     511
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.5778(4) 0.1519(3) 0.5752(3) 0.0869(6) Uani 0.722(4) 1 d PD A 1
S3 S 0.52552(18) 0.09344(14) 0.50540(14) 0.0869(6) Uani 0.722(4) 1 d PD A 1
C3 C 0.5038(7) 0.1583(6) 0.6151(6) 0.0869(6) Uani 0.722(4) 1 d PD A 1
H3 H 0.5149 0.1886 0.6573 0.104 Uiso 0.722(4) 1 calc PR A 1
C4 C 0.4148(8) 0.1179(6) 0.5894(6) 0.0869(6) Uani 0.722(4) 1 d PD A 1
H4 H 0.3599 0.1179 0.6113 0.104 Uiso 0.722(4) 1 calc PR A 1
C5 C 0.4162(7) 0.0783(5) 0.5287(6) 0.0869(6) Uani 0.722(4) 1 d PD A 1
H5 H 0.3632 0.0466 0.5031 0.104 Uiso 0.722(4) 1 calc PR A 1
C2A C 0.5778(4) 0.1519(3) 0.5752(3) 0.0869(6) Uani 0.278(4) 1 d PD A 2
C3A C 0.5037(15) 0.1171(12) 0.5170(12) 0.0869(6) Uani 0.278(4) 1 d PD A 2
H3A H 0.5122 0.1051 0.4693 0.104 Uiso 0.278(4) 1 calc PR A 2
S3A S 0.5194(5) 0.1697(4) 0.6392(4) 0.0869(6) Uani 0.278(4) 1 d PD A 2
C5A C 0.4141(19) 0.1260(16) 0.6066(14) 0.0869(6) Uani 0.278(4) 1 d PD A 2
H5A H 0.3625 0.1187 0.6307 0.104 Uiso 0.278(4) 1 calc PR A 2
C4A C 0.4135(19) 0.1016(12) 0.5378(14) 0.0869(6) Uani 0.278(4) 1 d PD A 2
H4A H 0.3567 0.0759 0.5055 0.104 Uiso 0.278(4) 1 calc PR A 2
Cu1 Cu 0.83994(4) 0.23934(2) 0.48114(3) 0.04014(14) Uani 1 1 d . . .
P1 P 1.02033(7) 0.23253(5) 0.54275(6) 0.0361(2) Uani 1 1 d . . .
S2 S 0.82859(8) 0.19570(6) 0.35434(6) 0.0520(3) Uani 1 1 d . . .
S1 S 0.75775(8) 0.15108(5) 0.53246(6) 0.0457(2) Uani 1 1 d . A .
P2 P 0.74700(8) 0.34208(5) 0.45095(6) 0.0407(2) Uani 1 1 d . . .
N1 N 0.6469(3) 0.12230(18) 0.3393(2) 0.0436(8) Uani 1 1 d . . .
C15 C 1.0340(5) 0.2660(4) 0.7680(3) 0.091(2) Uani 1 1 d . . .
H008 H 0.9939 0.2528 0.7996 0.109 Uiso 1 1 calc R . .
N2 N 0.6472(3) 0.17485(19) 0.2334(2) 0.0460(8) Uani 1 1 d D . .
O1 O 0.7087(3) 0.23661(19) 0.6292(2) 0.0761(11) Uani 1 1 d . A .
C19 C 1.1097(3) 0.27673(19) 0.4994(2) 0.0358(8) Uani 1 1 d . . .
C43 C 0.6077(3) 0.3334(2) 0.3888(2) 0.0426(9) Uani 1 1 d . . .
C20 C 1.2131(3) 0.2536(2) 0.5090(2) 0.0458(9) Uani 1 1 d . . .
H015 H 1.2388 0.2137 0.5386 0.055 Uiso 1 1 calc R . .
C6 C 0.7050(3) 0.1646(2) 0.3087(2) 0.0406(9) Uani 1 1 d . . .
C18 C 1.1545(3) 0.3039(2) 0.6757(2) 0.0507(10) Uani 1 1 d . . .
H017 H 1.1963 0.3168 0.6452 0.061 Uiso 1 1 calc R . .
C37 C 0.8012(3) 0.4030(2) 0.3950(2) 0.0446(9) Uani 1 1 d . . .
C12 C 0.5514(3) 0.1393(2) 0.2152(2) 0.0450(9) Uani 1 1 d . . .
C1 C 0.6811(3) 0.1866(2) 0.5852(2) 0.0451(9) Uani 1 1 d . . .
C7 C 0.5509(3) 0.1057(2) 0.2830(2) 0.0427(9) Uani 1 1 d . . .
C25 C 1.0715(3) 0.1420(2) 0.5500(2) 0.0451(9) Uani 1 1 d . . .
C38 C 0.8526(3) 0.4648(2) 0.4264(3) 0.0530(11) Uani 1 1 d . . .
H023 H 0.8550 0.4785 0.4764 0.064 Uiso 1 1 calc R . .
C13 C 1.0647(3) 0.2631(2) 0.6435(2) 0.0419(9) Uani 1 1 d . . .
C24 C 1.0748(3) 0.3369(2) 0.4560(3) 0.0513(10) Uani 1 1 d . . .
H025 H 1.0061 0.3534 0.4484 0.062 Uiso 1 1 calc R . .
C47 C 0.4470(4) 0.3779(3) 0.2947(3) 0.0626(13) Uani 1 1 d . . .
H026 H 0.4111 0.4139 0.2621 0.075 Uiso 1 1 calc R . .
C44 C 0.5539(3) 0.2722(2) 0.3923(3) 0.0518(10) Uani 1 1 d . . .
H027 H 0.5888 0.2361 0.4251 0.062 Uiso 1 1 calc R . .
C31 C 0.7374(3) 0.3950(2) 0.5327(2) 0.0435(9) Uani 1 1 d . . .
C48 C 0.5534(4) 0.3864(2) 0.3390(3) 0.0549(11) Uani 1 1 d . . .
H029 H 0.5886 0.4277 0.3354 0.066 Uiso 1 1 calc R . .
C40 C 0.8965(4) 0.4865(3) 0.3097(4) 0.0736(15) Uani 1 1 d . . .
H030 H 0.9283 0.5143 0.2811 0.088 Uiso 1 1 calc R . .
C42 C 0.7981(4) 0.3839(2) 0.3200(3) 0.0544(11) Uani 1 1 d . . .
H031 H 0.7640 0.3427 0.2980 0.065 Uiso 1 1 calc R . .
C21 C 1.2776(3) 0.2892(3) 0.4754(3) 0.0574(12) Uani 1 1 d . . .
H032 H 1.3463 0.2729 0.4820 0.069 Uiso 1 1 calc R . .
C36 C 0.8174(4) 0.3889(2) 0.6039(3) 0.0586(11) Uani 1 1 d . . .
H033 H 0.8735 0.3580 0.6090 0.070 Uiso 1 1 calc R . .
C14 C 1.0030(4) 0.2448(3) 0.6904(3) 0.0712(15) Uani 1 1 d . . .
H034 H 0.9413 0.2184 0.6697 0.085 Uiso 1 1 calc R . .
C11 C 0.4675(4) 0.1326(3) 0.1465(3) 0.0628(12) Uani 1 1 d . . .
H035 H 0.4681 0.1547 0.1008 0.075 Uiso 1 1 calc R . .
C41 C 0.8454(4) 0.4258(3) 0.2777(3) 0.0702(14) Uani 1 1 d . . .
H036 H 0.8425 0.4127 0.2274 0.084 Uiso 1 1 calc R . .
C27 C 1.1095(4) 0.0415(3) 0.4826(4) 0.0745(15) Uani 1 1 d . . .
H037 H 1.1101 0.0205 0.4362 0.089 Uiso 1 1 calc R . .
C30 C 1.1092(4) 0.1059(3) 0.6189(3) 0.0761(15) Uani 1 1 d . . .
H038 H 1.1101 0.1267 0.6658 0.091 Uiso 1 1 calc R . .
C10 C 0.3827(4) 0.0918(3) 0.1485(3) 0.0699(14) Uani 1 1 d . . .
H039 H 0.3245 0.0867 0.1032 0.084 Uiso 1 1 calc R . .
C22 C 1.2416(4) 0.3479(3) 0.4325(3) 0.0643(13) Uani 1 1 d . . .
H040 H 1.2853 0.3712 0.4091 0.077 Uiso 1 1 calc R . .
C34 C 0.7321(5) 0.4732(3) 0.6609(3) 0.0728(15) Uani 1 1 d . . .
H041 H 0.7303 0.4995 0.7039 0.087 Uiso 1 1 calc R . .
C46 C 0.3945(4) 0.3172(3) 0.2985(3) 0.0685(14) Uani 1 1 d . . .
H042 H 0.3233 0.3116 0.2684 0.082 Uiso 1 1 calc R . .
C39 C 0.9006(4) 0.5061(3) 0.3838(3) 0.0677(14) Uani 1 1 d . . .
H043 H 0.9355 0.5472 0.4056 0.081 Uiso 1 1 calc R . .
C45 C 0.4477(4) 0.2645(3) 0.3469(3) 0.0677(13) Uani 1 1 d . . .
H044 H 0.4122 0.2230 0.3494 0.081 Uiso 1 1 calc R . .
C8 C 0.4661(4) 0.0639(2) 0.2845(3) 0.0567(11) Uani 1 1 d . . .
H045 H 0.4659 0.0407 0.3298 0.068 Uiso 1 1 calc R . .
C32 C 0.6551(4) 0.4411(3) 0.5279(3) 0.0643(13) Uani 1 1 d . . .
H046 H 0.6003 0.4461 0.4806 0.077 Uiso 1 1 calc R . .
C26 C 1.0712(4) 0.1086(2) 0.4819(3) 0.0593(12) Uani 1 1 d . . .
H047 H 1.0444 0.1321 0.4344 0.071 Uiso 1 1 calc R . .
C35 C 0.8150(5) 0.4282(3) 0.6675(3) 0.0723(14) Uani 1 1 d . . .
H048 H 0.8698 0.4240 0.7150 0.087 Uiso 1 1 calc R . .
C9 C 0.3820(4) 0.0584(3) 0.2160(3) 0.0654(13) Uani 1 1 d . . .
H049 H 0.3232 0.0314 0.2153 0.078 Uiso 1 1 calc R . .
C33 C 0.6523(4) 0.4795(3) 0.5916(3) 0.0722(14) Uani 1 1 d . . .
H051 H 0.5957 0.5099 0.5872 0.087 Uiso 1 1 calc R . .
C23 C 1.1420(4) 0.3729(3) 0.4235(3) 0.0676(14) Uani 1 1 d . . .
H052 H 1.1187 0.4140 0.3957 0.081 Uiso 1 1 calc R . .
C17 C 1.1830(5) 0.3258(3) 0.7528(3) 0.0693(14) Uani 1 1 d . . .
H053 H 1.2430 0.3538 0.7734 0.083 Uiso 1 1 calc R . .
C16 C 1.1238(5) 0.3067(4) 0.7986(3) 0.0845(19) Uani 1 1 d . . .
H054 H 1.1439 0.3210 0.8506 0.101 Uiso 1 1 calc R . .
C28 C 1.1460(5) 0.0066(3) 0.5506(5) 0.0888(19) Uani 1 1 d . . .
H055 H 1.1712 -0.0389 0.5510 0.107 Uiso 1 1 calc R . .
C29 C 1.1466(5) 0.0368(3) 0.6182(4) 0.099(2) Uani 1 1 d . . .
H056 H 1.1719 0.0119 0.6648 0.119 Uiso 1 1 calc R . .
H1 H 0.666(3) 0.115(2) 0.387(2) 0.044(12) Uiso 1 1 d . . .
H2 H 0.668(3) 0.2028(19) 0.202(2) 0.060(14) Uiso 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
C2 C3 1.392(9) . ?
C2 C1 1.476(6) . ?
C2 S3 1.659(6) . ?
S3 C5 1.655(8) . ?
C3 C4 1.359(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.336(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C3A C4A 1.392(17) . ?
C3A H3A 0.9300 . ?
S3A C5A 1.567(17) . ?
C5A C4A 1.322(17) . ?
C5A H5A 0.9300 . ?
C4A H4A 0.9300 . ?
Cu1 P2 2.2870(11) . ?
Cu1 P1 2.2895(10) . ?
Cu1 S1 2.3506(11) . ?
Cu1 S2 2.3923(11) . ?
P1 C13 1.817(4) . ?
P1 C19 1.820(4) . ?
P1 C25 1.846(4) . ?
S2 C6 1.684(4) . ?
S1 C1 1.735(4) . ?
P2 C31 1.825(4) . ?
P2 C37 1.831(4) . ?
P2 C43 1.831(4) . ?
N1 C6 1.349(5) . ?
N1 C7 1.385(5) . ?
N1 H1 0.82(4) . ?
C15 C16 1.378(9) . ?
C15 C14 1.387(7) . ?
C15 H008 0.9300 . ?
N2 C6 1.342(5) . ?
N2 C12 1.381(5) . ?
N2 H2 0.880(19) . ?
O1 C1 1.221(5) . ?
C19 C24 1.385(5) . ?
C19 C20 1.394(5) . ?
C43 C44 1.380(6) . ?
C43 C48 1.390(6) . ?
C20 C21 1.374(6) . ?
C20 H015 0.9300 . ?
C18 C17 1.383(6) . ?
C18 C13 1.383(6) . ?
C18 H017 0.9300 . ?
C37 C38 1.387(6) . ?
C37 C42 1.389(6) . ?
C12 C11 1.379(6) . ?
C12 C7 1.383(5) . ?
C7 C8 1.384(6) . ?
C25 C30 1.367(6) . ?
C25 C26 1.382(6) . ?
C38 C39 1.388(6) . ?
C38 H023 0.9300 . ?
C13 C14 1.395(5) . ?
C24 C23 1.391(6) . ?
C24 H025 0.9300 . ?
C47 C46 1.364(7) . ?
C47 C48 1.386(6) . ?
C47 H026 0.9300 . ?
C44 C45 1.387(6) . ?
C44 H027 0.9300 . ?
C31 C36 1.381(6) . ?
C31 C32 1.382(6) . ?
C48 H029 0.9300 . ?
C40 C41 1.373(8) . ?
C40 C39 1.373(8) . ?
C40 H030 0.9300 . ?
C42 C41 1.385(6) . ?
C42 H031 0.9300 . ?
C21 C22 1.360(7) . ?
C21 H032 0.9300 . ?
C36 C35 1.379(6) . ?
C36 H033 0.9300 . ?
C14 H034 0.9300 . ?
C11 C10 1.375(7) . ?
C11 H035 0.9300 . ?
C41 H036 0.9300 . ?
C27 C28 1.341(8) . ?
C27 C26 1.377(7) . ?
C27 H037 0.9300 . ?
C30 C29 1.412(8) . ?
C30 H038 0.9300 . ?
C10 C9 1.378(7) . ?
C10 H039 0.9300 . ?
C22 C23 1.361(7) . ?
C22 H040 0.9300 . ?
C34 C33 1.358(7) . ?
C34 C35 1.369(7) . ?
C34 H041 0.9300 . ?
C46 C45 1.369(7) . ?
C46 H042 0.9300 . ?
C39 H043 0.9300 . ?
C45 H044 0.9300 . ?
C8 C9 1.375(7) . ?
C8 H045 0.9300 . ?
C32 C33 1.373(6) . ?
C32 H046 0.9300 . ?
C26 H047 0.9300 . ?
C35 H048 0.9300 . ?
C9 H049 0.9300 . ?
C33 H051 0.9300 . ?
C23 H052 0.9300 . ?
C17 C16 1.357(8) . ?
C17 H053 0.9300 . ?
C16 H054 0.9300 . ?
C28 C29 1.346(9) . ?
C28 H055 0.9300 . ?
C29 H056 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C1 132.4(6) . . ?
C3 C2 S3 105.0(5) . . ?
C1 C2 S3 122.6(4) . . ?
C5 S3 C2 96.3(3) . . ?
C4 C3 C2 116.8(8) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C5 C4 C3 111.2(8) . . ?
C5 C4 H4 124.4 . . ?
C3 C4 H4 124.4 . . ?
C4 C5 S3 110.6(6) . . ?
C4 C5 H5 124.7 . . ?
S3 C5 H5 124.7 . . ?
C4A C3A H3A 124.3 . . ?
C4A C5A S3A 106.1(15) . . ?
C4A C5A H5A 126.9 . . ?
S3A C5A H5A 126.9 . . ?
C5A C4A C3A 115.5(18) . . ?
C5A C4A H4A 122.3 . . ?
C3A C4A H4A 122.3 . . ?
P2 Cu1 P1 124.13(4) . . ?
P2 Cu1 S1 115.36(4) . . ?
P1 Cu1 S1 108.04(4) . . ?
P2 Cu1 S2 101.97(4) . . ?
P1 Cu1 S2 100.37(4) . . ?
S1 Cu1 S2 103.35(4) . . ?
C13 P1 C19 103.53(17) . . ?
C13 P1 C25 103.67(19) . . ?
C19 P1 C25 101.01(17) . . ?
C13 P1 Cu1 114.77(12) . . ?
C19 P1 Cu1 118.99(12) . . ?
C25 P1 Cu1 112.89(13) . . ?
C6 S2 Cu1 110.05(13) . . ?
C1 S1 Cu1 111.15(14) . . ?
C31 P2 C37 103.50(19) . . ?
C31 P2 C43 103.14(18) . . ?
C37 P2 C43 102.47(18) . . ?
C31 P2 Cu1 117.01(14) . . ?
C37 P2 Cu1 113.68(13) . . ?
C43 P2 Cu1 115.24(13) . . ?
C6 N1 C7 110.3(3) . . ?
C6 N1 H1 120(3) . . ?
C7 N1 H1 128(3) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H008 119.8 . . ?
C14 C15 H008 119.8 . . ?
C6 N2 C12 110.5(3) . . ?
C6 N2 H2 123(3) . . ?
C12 N2 H2 126(3) . . ?
C24 C19 C20 117.9(4) . . ?
C24 C19 P1 118.9(3) . . ?
C20 C19 P1 123.1(3) . . ?
C44 C43 C48 118.6(4) . . ?
C44 C43 P2 118.8(3) . . ?
C48 C43 P2 122.6(3) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H015 119.6 . . ?
C19 C20 H015 119.6 . . ?
N2 C6 N1 106.7(3) . . ?
N2 C6 S2 126.2(3) . . ?
N1 C6 S2 127.0(3) . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H017 119.5 . . ?
C13 C18 H017 119.5 . . ?
C38 C37 C42 118.5(4) . . ?
C38 C37 P2 122.9(3) . . ?
C42 C37 P2 118.3(3) . . ?
C11 C12 N2 132.3(4) . . ?
C11 C12 C7 121.3(4) . . ?
N2 C12 C7 106.4(3) . . ?
O1 C1 C2 120.2(4) . . ?
O1 C1 S1 123.8(3) . . ?
C2 C1 S1 116.0(3) . . ?
C12 C7 C8 121.3(4) . . ?
C12 C7 N1 106.1(3) . . ?
C8 C7 N1 132.6(4) . . ?
C30 C25 C26 118.1(4) . . ?
C30 C25 P1 123.7(4) . . ?
C26 C25 P1 118.2(3) . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 H023 119.7 . . ?
C39 C38 H023 119.7 . . ?
C18 C13 C14 118.5(4) . . ?
C18 C13 P1 124.0(3) . . ?
C14 C13 P1 117.5(4) . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H025 119.8 . . ?
C23 C24 H025 119.8 . . ?
C46 C47 C48 120.6(5) . . ?
C46 C47 H026 119.7 . . ?
C48 C47 H026 119.7 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H027 119.9 . . ?
C45 C44 H027 119.9 . . ?
C36 C31 C32 117.7(4) . . ?
C36 C31 P2 118.3(3) . . ?
C32 C31 P2 124.1(3) . . ?
C47 C48 C43 120.4(4) . . ?
C47 C48 H029 119.8 . . ?
C43 C48 H029 119.8 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H030 120.0 . . ?
C39 C40 H030 120.0 . . ?
C41 C42 C37 120.5(5) . . ?
C41 C42 H031 119.8 . . ?
C37 C42 H031 119.8 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H032 119.8 . . ?
C20 C21 H032 119.8 . . ?
C35 C36 C31 120.9(5) . . ?
C35 C36 H033 119.6 . . ?
C31 C36 H033 119.6 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H034 120.1 . . ?
C13 C14 H034 120.1 . . ?
C10 C11 C12 117.3(5) . . ?
C10 C11 H035 121.3 . . ?
C12 C11 H035 121.3 . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 H036 119.8 . . ?
C42 C41 H036 119.8 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H037 120.1 . . ?
C26 C27 H037 120.1 . . ?
C25 C30 C29 119.4(6) . . ?
C25 C30 H038 120.3 . . ?
C29 C30 H038 120.3 . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H039 119.3 . . ?
C9 C10 H039 119.3 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H040 119.8 . . ?
C23 C22 H040 119.8 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H041 120.0 . . ?
C35 C34 H041 120.0 . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 H042 120.3 . . ?
C45 C46 H042 120.3 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H043 120.0 . . ?
C38 C39 H043 120.0 . . ?
C46 C45 C44 120.9(5) . . ?
C46 C45 H044 119.6 . . ?
C44 C45 H044 119.6 . . ?
C9 C8 C7 117.0(4) . . ?
C9 C8 H045 121.5 . . ?
C7 C8 H045 121.5 . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H046 119.3 . . ?
C31 C32 H046 119.3 . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H047 119.2 . . ?
C25 C26 H047 119.2 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H048 120.0 . . ?
C36 C35 H048 120.0 . . ?
C8 C9 C10 121.7(5) . . ?
C8 C9 H049 119.1 . . ?
C10 C9 H049 119.1 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H051 120.0 . . ?
C32 C33 H051 120.0 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H052 120.0 . . ?
C24 C23 H052 120.0 . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H053 119.8 . . ?
C18 C17 H053 119.8 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H054 120.0 . . ?
C15 C16 H054 120.0 . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 H055 119.7 . . ?
C29 C28 H055 119.7 . . ?
C28 C29 C30 120.6(6) . . ?
C28 C29 H056 119.7 . . ?
C30 C29 H056 119.7 . . ?

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
C3 C2 S3 C5 -0.8(7) . . . . ?
C1 C2 S3 C5 180.0(6) . . . . ?
C1 C2 C3 C4 179.5(9) . . . . ?
S3 C2 C3 C4 0.4(10) . . . . ?
C2 C3 C4 C5 0.3(13) . . . . ?
C3 C4 C5 S3 -0.9(12) . . . . ?
C2 S3 C5 C4 1.0(9) . . . . ?
S3A C5A C4A C3A 3(2) . . . . ?
P2 Cu1 P1 C13 66.80(15) . . . . ?
S1 Cu1 P1 C13 -73.10(15) . . . . ?
S2 Cu1 P1 C13 179.06(15) . . . . ?
P2 Cu1 P1 C19 -56.58(15) . . . . ?
S1 Cu1 P1 C19 163.52(14) . . . . ?
S2 Cu1 P1 C19 55.68(14) . . . . ?
P2 Cu1 P1 C25 -174.68(15) . . . . ?
S1 Cu1 P1 C25 45.42(15) . . . . ?
S2 Cu1 P1 C25 -62.42(15) . . . . ?
P2 Cu1 S2 C6 -74.33(15) . . . . ?
P1 Cu1 S2 C6 157.22(15) . . . . ?
S1 Cu1 S2 C6 45.69(15) . . . . ?
P2 Cu1 S1 C1 -30.91(17) . . . . ?
P1 Cu1 S1 C1 112.93(16) . . . . ?
S2 Cu1 S1 C1 -141.29(16) . . . . ?
P1 Cu1 P2 C31 -67.36(15) . . . . ?
S1 Cu1 P2 C31 69.97(15) . . . . ?
S2 Cu1 P2 C31 -178.83(15) . . . . ?
P1 Cu1 P2 C37 53.28(16) . . . . ?
S1 Cu1 P2 C37 -169.39(15) . . . . ?
S2 Cu1 P2 C37 -58.19(15) . . . . ?
P1 Cu1 P2 C43 171.14(14) . . . . ?
S1 Cu1 P2 C43 -51.53(15) . . . . ?
S2 Cu1 P2 C43 59.67(15) . . . . ?
C13 P1 C19 C24 -98.7(3) . . . . ?
C25 P1 C19 C24 154.2(3) . . . . ?
Cu1 P1 C19 C24 30.1(4) . . . . ?
C13 P1 C19 C20 80.1(3) . . . . ?
C25 P1 C19 C20 -27.0(4) . . . . ?
Cu1 P1 C19 C20 -151.1(3) . . . . ?
C31 P2 C43 C44 -100.3(3) . . . . ?
C37 P2 C43 C44 152.4(3) . . . . ?
Cu1 P2 C43 C44 28.4(4) . . . . ?
C31 P2 C43 C48 78.8(4) . . . . ?
C37 P2 C43 C48 -28.5(4) . . . . ?
Cu1 P2 C43 C48 -152.5(3) . . . . ?
C24 C19 C20 C21 -0.8(6) . . . . ?
P1 C19 C20 C21 -179.7(3) . . . . ?
C12 N2 C6 N1 0.2(4) . . . . ?
C12 N2 C6 S2 177.5(3) . . . . ?
C7 N1 C6 N2 -0.4(4) . . . . ?
C7 N1 C6 S2 -177.6(3) . . . . ?
Cu1 S2 C6 N2 137.0(3) . . . . ?
Cu1 S2 C6 N1 -46.2(4) . . . . ?
C31 P2 C37 C38 18.3(4) . . . . ?
C43 P2 C37 C38 125.4(3) . . . . ?
Cu1 P2 C37 C38 -109.6(3) . . . . ?
C31 P2 C37 C42 -166.9(3) . . . . ?
C43 P2 C37 C42 -59.9(3) . . . . ?
Cu1 P2 C37 C42 65.2(3) . . . . ?
C6 N2 C12 C11 -178.7(5) . . . . ?
C6 N2 C12 C7 0.0(4) . . . . ?
C3 C2 C1 O1 -10.2(11) . . . . ?
S3 C2 C1 O1 168.8(5) . . . . ?
C3 C2 C1 S1 169.1(8) . . . . ?
S3 C2 C1 S1 -11.9(7) . . . . ?
Cu1 S1 C1 O1 -40.8(4) . . . . ?
Cu1 S1 C1 C2 140.0(4) . . . . ?
C11 C12 C7 C8 0.1(6) . . . . ?
N2 C12 C7 C8 -178.8(4) . . . . ?
C11 C12 C7 N1 178.6(4) . . . . ?
N2 C12 C7 N1 -0.2(4) . . . . ?
C6 N1 C7 C12 0.4(4) . . . . ?
C6 N1 C7 C8 178.7(4) . . . . ?
C13 P1 C25 C30 14.0(4) . . . . ?
C19 P1 C25 C30 121.0(4) . . . . ?
Cu1 P1 C25 C30 -110.8(4) . . . . ?
C13 P1 C25 C26 -166.5(3) . . . . ?
C19 P1 C25 C26 -59.4(3) . . . . ?
Cu1 P1 C25 C26 68.7(3) . . . . ?
C42 C37 C38 C39 -0.5(6) . . . . ?
P2 C37 C38 C39 174.3(3) . . . . ?
C17 C18 C13 C14 0.3(7) . . . . ?
C17 C18 C13 P1 179.4(4) . . . . ?
C19 P1 C13 C18 -6.6(4) . . . . ?
C25 P1 C13 C18 98.6(4) . . . . ?
Cu1 P1 C13 C18 -137.9(3) . . . . ?
C19 P1 C13 C14 172.5(4) . . . . ?
C25 P1 C13 C14 -82.4(4) . . . . ?
Cu1 P1 C13 C14 41.2(4) . . . . ?
C20 C19 C24 C23 -0.3(6) . . . . ?
P1 C19 C24 C23 178.6(4) . . . . ?
C48 C43 C44 C45 -0.2(6) . . . . ?
P2 C43 C44 C45 178.9(4) . . . . ?
C37 P2 C31 C36 -99.2(4) . . . . ?
C43 P2 C31 C36 154.3(3) . . . . ?
Cu1 P2 C31 C36 26.7(4) . . . . ?
C37 P2 C31 C32 80.7(4) . . . . ?
C43 P2 C31 C32 -25.8(4) . . . . ?
Cu1 P2 C31 C32 -153.4(4) . . . . ?
C46 C47 C48 C43 -0.9(7) . . . . ?
C44 C43 C48 C47 0.9(6) . . . . ?
P2 C43 C48 C47 -178.3(3) . . . . ?
C38 C37 C42 C41 0.0(6) . . . . ?
P2 C37 C42 C41 -175.1(4) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C32 C31 C36 C35 -0.6(7) . . . . ?
P2 C31 C36 C35 179.3(4) . . . . ?
C16 C15 C14 C13 1.7(9) . . . . ?
C18 C13 C14 C15 -1.6(7) . . . . ?
P1 C13 C14 C15 179.3(4) . . . . ?
N2 C12 C11 C10 179.3(4) . . . . ?
C7 C12 C11 C10 0.7(7) . . . . ?
C39 C40 C41 C42 -0.2(8) . . . . ?
C37 C42 C41 C40 0.4(7) . . . . ?
C26 C25 C30 C29 0.4(8) . . . . ?
P1 C25 C30 C29 180.0(4) . . . . ?
C12 C11 C10 C9 -0.7(8) . . . . ?
C20 C21 C22 C23 1.2(8) . . . . ?
C48 C47 C46 C45 0.3(7) . . . . ?
C41 C40 C39 C38 -0.3(7) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C47 C46 C45 C44 0.3(8) . . . . ?
C43 C44 C45 C46 -0.3(7) . . . . ?
C12 C7 C8 C9 -1.1(6) . . . . ?
N1 C7 C8 C9 -179.1(4) . . . . ?
C36 C31 C32 C33 -0.1(7) . . . . ?
P2 C31 C32 C33 -180.0(4) . . . . ?
C28 C27 C26 C25 1.5(8) . . . . ?
C30 C25 C26 C27 -1.4(7) . . . . ?
P1 C25 C26 C27 179.0(4) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C31 C36 C35 C34 0.8(8) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C11 C10 C9 C8 -0.3(8) . . . . ?
C35 C34 C33 C32 -0.4(9) . . . . ?
C31 C32 C33 C34 0.6(8) . . . . ?
C21 C22 C23 C24 -2.3(8) . . . . ?
C19 C24 C23 C22 1.9(8) . . . . ?
C13 C18 C17 C16 1.0(7) . . . . ?
C18 C17 C16 C15 -0.9(9) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
C26 C27 C28 C29 -0.7(9) . . . . ?
C27 C28 C29 C30 -0.3(10) . . . . ?
C25 C30 C29 C28 0.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 935066'
#######################################################################
#
#                 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_cutta-fta
#TrackingRef 'cif 4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H37 Cu O3 P2 S3'
_exptl_crystal_recrystallization_method Toluene
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Red

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         859.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration ?

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'

_cell_length_a                   13.094(5)
_cell_length_b                   17.908(5)
_cell_length_c                   18.120(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4249(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13726
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         29.19
_reflns_number_total             8994
_reflns_number_gt                6751
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0733P)²+0.6218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.040(17)
_refine_ls_number_reflns         8994
_refine_ls_number_parameters     478
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.9517(6) -0.2382(4) 0.4727(5) 0.0991(9) Uani 0.658(5) 1 d PD A 1
S3 S 0.8612(3) -0.24192(18) 0.5358(2) 0.0991(9) Uani 0.658(5) 1 d PD A 1
C3 C 0.9641(12) -0.3093(7) 0.4524(9) 0.0991(9) Uani 0.658(5) 1 d PD A 1
H3 H 1.0092 -0.3207 0.4144 0.119 Uiso 0.658(5) 1 calc PR A 1
C4 C 0.9134(13) -0.3637(9) 0.4853(11) 0.0991(9) Uani 0.658(5) 1 d PD A 1
H4 H 0.9166 -0.4145 0.4746 0.119 Uiso 0.658(5) 1 calc PR A 1
C5 C 0.8569(14) -0.3308(7) 0.5366(8) 0.0991(9) Uani 0.658(5) 1 d PD A 1
H5 H 0.8179 -0.3575 0.5705 0.119 Uiso 0.658(5) 1 calc PR A 1
C2A C 0.9517(6) -0.2382(4) 0.4727(5) 0.0991(9) Uani 0.342(5) 1 d PD A 2
C3A C 0.8685(18) -0.2630(15) 0.5146(14) 0.0991(9) Uani 0.342(5) 1 d PD A 2
H3A H 0.8258 -0.2306 0.5401 0.119 Uiso 0.342(5) 1 calc PR A 2
S3A S 0.9987(6) -0.3157(4) 0.4326(4) 0.0991(9) Uani 0.342(5) 1 d PD A 2
C5A C 0.932(2) -0.3713(16) 0.480(2) 0.0991(9) Uani 0.342(5) 1 d PD A 2
H5A H 0.9451 -0.4223 0.4827 0.119 Uiso 0.342(5) 1 calc PR A 2
C4A C 0.855(3) -0.3378(14) 0.5151(15) 0.0991(9) Uani 0.342(5) 1 d PD A 2
H4A H 0.8002 -0.3623 0.5368 0.119 Uiso 0.342(5) 1 calc PR A 2
C7 C 1.2066(3) -0.0073(3) 0.2361(3) 0.0470(7) Uani 0.421(12) 1 d PD B 3
O3 O 1.3128(9) -0.0493(6) 0.2348(6) 0.0470(7) Uani 0.421(12) 1 d PD B 3
C8 C 1.1895(14) 0.0478(9) 0.1802(10) 0.0470(7) Uani 0.421(12) 1 d PD B 3
H8 H 1.1353 0.0799 0.1704 0.056 Uiso 0.421(12) 1 calc PR B 3
C9 C 1.2926(12) 0.0349(8) 0.1423(8) 0.0470(7) Uani 0.421(12) 1 d PD B 3
H9 H 1.3152 0.0631 0.1024 0.056 Uiso 0.421(12) 1 calc PR B 3
C10 C 1.3465(10) -0.0200(8) 0.1716(7) 0.0470(7) Uani 0.421(12) 1 d PD B 3
H10 H 1.4056 -0.0375 0.1490 0.056 Uiso 0.421(12) 1 calc PR B 3
C7A C 1.2066(3) -0.0073(3) 0.2361(3) 0.0470(7) Uani 0.579(12) 1 d PD B 4
C8A C 1.3086(9) -0.0385(7) 0.2194(7) 0.0470(7) Uani 0.579(12) 1 d PD B 4
H8A H 1.3431 -0.0761 0.2444 0.056 Uiso 0.579(12) 1 calc PR B 4
O3A O 1.1737(6) 0.0576(5) 0.1786(5) 0.0470(7) Uani 0.579(12) 1 d PD B 4
C10A C 1.2696(7) 0.0556(6) 0.1304(6) 0.0470(7) Uani 0.579(12) 1 d PD B 4
H10A H 1.2776 0.0861 0.0893 0.056 Uiso 0.579(12) 1 calc PR B 4
C9A C 1.3443(7) 0.0046(6) 0.1527(6) 0.0470(7) Uani 0.579(12) 1 d PD B 4
H9A H 1.4071 -0.0019 0.1296 0.056 Uiso 0.579(12) 1 calc PR B 4
Cu1 Cu 0.94759(4) 0.00539(3) 0.41113(3) 0.03943(15) Uani 1 1 d . . .
S2 S 1.01564(9) -0.00091(9) 0.29280(6) 0.0497(3) Uani 1 1 d . B .
S1 S 0.97813(11) -0.09089(7) 0.49698(7) 0.0522(3) Uani 1 1 d . A .
P1 P 1.01758(9) 0.11483(6) 0.44972(7) 0.0370(3) Uani 1 1 d . . .
P2 P 0.77455(8) -0.00653(7) 0.39657(6) 0.0404(3) Uani 1 1 d . . .
O2 O 1.1707(3) -0.0813(2) 0.3396(2) 0.0583(10) Uani 1 1 d . B .
O1 O 1.0558(4) -0.1755(2) 0.3921(2) 0.0657(11) Uani 1 1 d . A .
C17 C 1.0044(4) 0.1416(3) 0.5458(3) 0.0458(12) Uani 1 1 d . . .
C41 C 0.6991(3) 0.0185(3) 0.4785(3) 0.0442(11) Uani 1 1 d . . .
C11 C 1.1550(4) 0.1218(2) 0.4330(3) 0.0390(10) Uani 1 1 d . . .
C18 C 0.9301(4) 0.1077(3) 0.5891(3) 0.0588(14) Uani 1 1 d . . .
H18 H 0.8877 0.0721 0.5678 0.071 Uiso 1 1 calc R . .
C6 C 1.1366(4) -0.0334(3) 0.2937(3) 0.0440(11) Uani 1 1 d . . .
C1 C 0.9990(4) -0.1694(3) 0.4492(3) 0.0508(13) Uani 1 1 d . . .
C15 C 1.3062(5) 0.1839(4) 0.3913(4) 0.0720(18) Uani 1 1 d . . .
H15 H 1.3369 0.2264 0.3718 0.086 Uiso 1 1 calc R . .
C23 C 0.9636(4) 0.1945(2) 0.3990(3) 0.0430(11) Uani 1 1 d . . .
C16 C 1.2039(4) 0.1846(3) 0.4064(4) 0.0585(14) Uani 1 1 d . . .
H16 H 1.1665 0.2281 0.3985 0.070 Uiso 1 1 calc R . .
C24 C 0.8941(4) 0.2410(3) 0.4317(4) 0.0559(14) Uani 1 1 d . . .
H24 H 0.8790 0.2361 0.4816 0.067 Uiso 1 1 calc R . .
C35 C 0.7387(4) -0.1034(3) 0.3743(3) 0.0461(12) Uani 1 1 d . . .
C34 C 0.7643(5) 0.1012(3) 0.2866(3) 0.0631(15) Uani 1 1 d . . .
H34 H 0.8319 0.1108 0.2992 0.076 Uiso 1 1 calc R . .
C29 C 0.7109(4) 0.0456(3) 0.3232(3) 0.0462(12) Uani 1 1 d . . .
C46 C 0.7059(5) -0.0240(3) 0.5415(3) 0.0673(17) Uani 1 1 d . . .
H46 H 0.7452 -0.0672 0.5417 0.081 Uiso 1 1 calc R . .
C12 C 1.2120(4) 0.0581(3) 0.4463(3) 0.0570(14) Uani 1 1 d . . .
H12 H 1.1817 0.0151 0.4650 0.068 Uiso 1 1 calc R . .
C42 C 0.6426(5) 0.0819(3) 0.4802(3) 0.0642(16) Uani 1 1 d . . .
H42 H 0.6389 0.1117 0.4383 0.077 Uiso 1 1 calc R . .
C25 C 0.8462(5) 0.2957(3) 0.3893(5) 0.078(2) Uani 1 1 d . . .
H25 H 0.7962 0.3259 0.4102 0.094 Uiso 1 1 calc R . .
C40 C 0.6576(5) -0.1403(3) 0.4032(4) 0.0714(17) Uani 1 1 d . . .
H40 H 0.6151 -0.1163 0.4368 0.086 Uiso 1 1 calc R . .
C33 C 0.7177(6) 0.1432(4) 0.2310(4) 0.0786(19) Uani 1 1 d . . .
H33 H 0.7538 0.1809 0.2072 0.094 Uiso 1 1 calc R . .
C27 C 0.9425(6) 0.2593(4) 0.2845(4) 0.081(2) Uani 1 1 d . . .
H27 H 0.9596 0.2657 0.2351 0.097 Uiso 1 1 calc R . .
C19 C 0.9174(7) 0.1248(4) 0.6615(4) 0.086(2) Uani 1 1 d . . .
H19 H 0.8657 0.1022 0.6887 0.103 Uiso 1 1 calc R . .
C13 C 1.3169(5) 0.0602(4) 0.4306(5) 0.087(2) Uani 1 1 d . . .
H13 H 1.3563 0.0177 0.4384 0.104 Uiso 1 1 calc R . .
C22 C 1.0667(5) 0.1936(3) 0.5796(3) 0.0633(15) Uani 1 1 d . . .
H22 H 1.1171 0.2177 0.5524 0.076 Uiso 1 1 calc R . .
C14 C 1.3623(5) 0.1237(4) 0.4041(5) 0.079(2) Uani 1 1 d . . .
H14 H 1.4322 0.1246 0.3951 0.095 Uiso 1 1 calc R . .
C37 C 0.7767(5) -0.2108(4) 0.3022(4) 0.080(2) Uani 1 1 d . . .
H37 H 0.8159 -0.2338 0.2660 0.096 Uiso 1 1 calc R . .
C44 C 0.5957(6) 0.0609(4) 0.6045(4) 0.082(2) Uani 1 1 d . . .
H44 H 0.5595 0.0744 0.6466 0.098 Uiso 1 1 calc R . .
C45 C 0.6546(5) -0.0024(4) 0.6045(3) 0.0816(19) Uani 1 1 d . . .
H45 H 0.6600 -0.0309 0.6472 0.098 Uiso 1 1 calc R . .
C38 C 0.6979(7) -0.2476(4) 0.3325(5) 0.084(2) Uani 1 1 d . . .
H38 H 0.6847 -0.2967 0.3188 0.101 Uiso 1 1 calc R . .
C21 C 1.0543(6) 0.2101(5) 0.6535(4) 0.088(2) Uani 1 1 d . . .
H21 H 1.0965 0.2454 0.6757 0.106 Uiso 1 1 calc R . .
C28 C 0.9881(5) 0.2029(3) 0.3252(3) 0.0607(15) Uani 1 1 d . . .
H28 H 1.0350 0.1710 0.3030 0.073 Uiso 1 1 calc R . .
C31 C 0.5658(7) 0.0756(5) 0.2477(5) 0.102(3) Uani 1 1 d . . .
H31 H 0.4975 0.0676 0.2362 0.122 Uiso 1 1 calc R . .
C32 C 0.6186(7) 0.1285(5) 0.2117(4) 0.091(2) Uani 1 1 d . . .
H32 H 0.5879 0.1551 0.1736 0.109 Uiso 1 1 calc R . .
C36 C 0.7997(5) -0.1396(3) 0.3242(4) 0.0637(16) Uani 1 1 d . . .
H36 H 0.8569 -0.1157 0.3052 0.076 Uiso 1 1 calc R . .
C39 C 0.6378(7) -0.2134(4) 0.3828(4) 0.095(3) Uani 1 1 d . . .
H39 H 0.5832 -0.2390 0.4037 0.114 Uiso 1 1 calc R . .
C26 C 0.8731(6) 0.3050(4) 0.3164(5) 0.086(2) Uani 1 1 d . . .
H26 H 0.8434 0.3430 0.2888 0.104 Uiso 1 1 calc R . .
C20 C 0.9816(9) 0.1756(6) 0.6940(4) 0.113(4) Uani 1 1 d . . .
H20 H 0.9751 0.1863 0.7440 0.135 Uiso 1 1 calc R . .
C30 C 0.6126(6) 0.0328(4) 0.3023(4) 0.084(2) Uani 1 1 d . . .
H30 H 0.5759 -0.0054 0.3249 0.101 Uiso 1 1 calc R . .
C43 C 0.5902(5) 0.1032(4) 0.5437(4) 0.081(2) Uani 1 1 d . . .
H43 H 0.5515 0.1467 0.5438 0.097 Uiso 1 1 calc R . .
H47 H 1.106(4) -0.132(3) 0.369(3) 0.060(16) Uiso 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
C2 C3 1.335(14) . ?
C2 C1 1.443(9) . ?
C2 S3 1.648(9) . ?
S3 C5 1.593(12) . ?
C3 C4 1.321(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.327(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C3A C4A 1.350(19) . ?
C3A H3A 0.9300 . ?
S3A C5A 1.576(18) . ?
C5A C4A 1.337(19) . ?
C5A H5A 0.9300 . ?
C4A H4A 0.9300 . ?
C7 C8 1.432(16) . ?
C7 C6 1.466(7) . ?
C7 O3 1.580(11) . ?
O3 C10 1.335(14) . ?
C8 C9 1.531(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.321(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C8A C9A 1.508(11) . ?
C8A H8A 0.9300 . ?
O3A C10A 1.530(10) . ?
C10A C9A 1.398(11) . ?
C10A H10A 0.9300 . ?
C9A H9A 0.9300 . ?
Cu1 P1 2.2738(13) . ?
Cu1 P2 2.2910(15) . ?
Cu1 S2 2.3245(13) . ?
Cu1 S1 2.3564(14) . ?
S2 C6 1.688(5) . ?
S1 C1 1.673(5) . ?
P1 C17 1.814(5) . ?
P1 C11 1.829(5) . ?
P1 C23 1.839(5) . ?
P2 C29 1.825(6) . ?
P2 C41 1.838(5) . ?
P2 C35 1.843(5) . ?
O2 C6 1.274(6) . ?
O2 H47 1.35(6) . ?
O1 C1 1.280(7) . ?
O1 H47 1.10(6) . ?
C17 C22 1.380(7) . ?
C17 C18 1.390(7) . ?
C41 C42 1.356(7) . ?
C41 C46 1.375(7) . ?
C11 C12 1.385(7) . ?
C11 C16 1.381(7) . ?
C18 C19 1.356(9) . ?
C18 H18 0.9300 . ?
C15 C14 1.324(9) . ?
C15 C16 1.367(8) . ?
C15 H15 0.9300 . ?
C23 C24 1.368(7) . ?
C23 C28 1.384(8) . ?
C16 H16 0.9300 . ?
C24 C25 1.394(8) . ?
C24 H24 0.9300 . ?
C35 C40 1.355(8) . ?
C35 C36 1.371(8) . ?
C34 C29 1.387(8) . ?
C34 C33 1.397(8) . ?
C34 H34 0.9300 . ?
C29 C30 1.362(8) . ?
C46 C45 1.380(8) . ?
C46 H46 0.9300 . ?
C12 C13 1.403(9) . ?
C12 H12 0.9300 . ?
C42 C43 1.392(8) . ?
C42 H42 0.9300 . ?
C25 C26 1.378(11) . ?
C25 H25 0.9300 . ?
C40 C39 1.386(9) . ?
C40 H40 0.9300 . ?
C33 C32 1.370(11) . ?
C33 H33 0.9300 . ?
C27 C26 1.352(10) . ?
C27 C28 1.385(8) . ?
C27 H27 0.9300 . ?
C19 C20 1.373(12) . ?
C19 H19 0.9300 . ?
C13 C14 1.371(9) . ?
C13 H13 0.9300 . ?
C22 C21 1.382(8) . ?
C22 H22 0.9300 . ?
C14 H14 0.9300 . ?
C37 C38 1.341(10) . ?
C37 C36 1.370(8) . ?
C37 H37 0.9300 . ?
C44 C43 1.340(10) . ?
C44 C45 1.371(9) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C38 C39 1.351(11) . ?
C38 H38 0.9300 . ?
C21 C20 1.351(12) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C31 C32 1.341(11) . ?
C31 C30 1.395(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C36 H36 0.9300 . ?
C39 H39 0.9300 . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C30 H30 0.9300 . ?
C43 H43 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C1 132.9(9) . . ?
C3 C2 S3 103.9(8) . . ?
C1 C2 S3 123.2(6) . . ?
C5 S3 C2 94.1(7) . . ?
C4 C3 C2 121.2(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 105.6(15) . . ?
C3 C4 H4 127.2 . . ?
C5 C4 H4 127.2 . . ?
C4 C5 S3 114.7(12) . . ?
C4 C5 H5 122.6 . . ?
S3 C5 H5 122.6 . . ?
C4A C3A H3A 122.6 . . ?
C4A C5A S3A 113(2) . . ?
C4A C5A H5A 123.4 . . ?
S3A C5A H5A 123.4 . . ?
C5A C4A C3A 110(3) . . ?
C5A C4A H4A 124.9 . . ?
C3A C4A H4A 124.9 . . ?
C8 C7 C6 128.8(8) . . ?
C8 C7 O3 117.1(8) . . ?
C6 C7 O3 114.1(5) . . ?
C10 O3 C7 96.7(8) . . ?
C7 C8 C9 94.3(9) . . ?
C7 C8 H8 132.9 . . ?
C9 C8 H8 132.9 . . ?
C10 C9 C8 113.8(11) . . ?
C10 C9 H9 123.1 . . ?
C8 C9 H9 123.1 . . ?
C9 C10 O3 117.4(11) . . ?
C9 C10 H10 121.3 . . ?
O3 C10 H10 121.3 . . ?
C9A C8A H8A 127.7 . . ?
C9A C10A O3A 115.1(7) . . ?
C9A C10A H10A 122.4 . . ?
O3A C10A H10A 122.4 . . ?
C10A C9A C8A 110.4(8) . . ?
C10A C9A H9A 124.8 . . ?
C8A C9A H9A 124.8 . . ?
P1 Cu1 P2 120.95(5) . . ?
P1 Cu1 S2 99.85(5) . . ?
P2 Cu1 S2 105.57(5) . . ?
P1 Cu1 S1 111.05(5) . . ?
P2 Cu1 S1 100.12(5) . . ?
S2 Cu1 S1 120.55(5) . . ?
C6 S2 Cu1 111.57(19) . . ?
C1 S1 Cu1 107.51(18) . . ?
C17 P1 C11 103.5(2) . . ?
C17 P1 C23 103.8(2) . . ?
C11 P1 C23 104.0(2) . . ?
C17 P1 Cu1 119.01(18) . . ?
C11 P1 Cu1 113.88(15) . . ?
C23 P1 Cu1 111.12(16) . . ?
C29 P2 C41 102.6(2) . . ?
C29 P2 C35 101.9(2) . . ?
C41 P2 C35 105.6(2) . . ?
C29 P2 Cu1 119.19(18) . . ?
C41 P2 Cu1 114.57(15) . . ?
C35 P2 Cu1 111.42(17) . . ?
C6 O2 H47 119(2) . . ?
C1 O1 H47 126(3) . . ?
C22 C17 C18 117.3(5) . . ?
C22 C17 P1 123.2(4) . . ?
C18 C17 P1 119.5(4) . . ?
C42 C41 C46 118.6(5) . . ?
C42 C41 P2 121.0(4) . . ?
C46 C41 P2 120.1(4) . . ?
C12 C11 C16 118.8(5) . . ?
C12 C11 P1 116.4(4) . . ?
C16 C11 P1 124.7(4) . . ?
C19 C18 C17 122.3(7) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
O2 C6 C7 117.4(5) . . ?
O2 C6 S2 124.5(4) . . ?
C7 C6 S2 118.0(4) . . ?
O1 C1 C2 114.5(5) . . ?
O1 C1 S1 125.9(4) . . ?
C2 C1 S1 119.7(5) . . ?
C14 C15 C16 121.1(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C24 C23 C28 120.5(5) . . ?
C24 C23 P1 120.8(4) . . ?
C28 C23 P1 118.6(4) . . ?
C15 C16 C11 121.1(5) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C23 C24 C25 119.2(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C40 C35 C36 118.8(5) . . ?
C40 C35 P2 125.0(4) . . ?
C36 C35 P2 116.2(4) . . ?
C29 C34 C33 120.8(6) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C30 C29 C34 117.7(6) . . ?
C30 C29 P2 123.2(5) . . ?
C34 C29 P2 119.1(4) . . ?
C41 C46 C45 120.1(5) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C11 C12 C13 118.1(5) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C41 C42 C43 121.2(6) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C35 C40 C39 120.3(6) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C32 C33 C34 119.6(7) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C26 C27 C28 120.3(7) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C18 C19 C20 119.3(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C21 C22 C17 120.3(7) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C38 C37 C36 120.5(7) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C43 C44 C45 119.8(6) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C20 C21 C22 120.8(8) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C27 C28 C23 119.5(6) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C32 C31 C30 120.5(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C35 C36 C37 120.3(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C39 C40 119.9(7) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C21 C20 C19 120.1(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C29 C30 C31 121.3(7) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C44 C43 C42 119.9(6) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?

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
C3 C2 S3 C5 5.7(10) . . . . ?
C1 C2 S3 C5 -175.1(9) . . . . ?
C1 C2 C3 C4 177.0(12) . . . . ?
S3 C2 C3 C4 -4.0(14) . . . . ?
C2 C3 C4 C5 -0.6(17) . . . . ?
C3 C4 C5 S3 5.4(17) . . . . ?
C2 S3 C5 C4 -6.9(14) . . . . ?
S3A C5A C4A C3A -14(3) . . . . ?
C8 C7 O3 C10 -6.3(13) . . . . ?
C6 C7 O3 C10 171.1(7) . . . . ?
C6 C7 C8 C9 -175.2(7) . . . . ?
O3 C7 C8 C9 1.8(12) . . . . ?
C7 C8 C9 C10 3.7(13) . . . . ?
C8 C9 C10 O3 -9.2(16) . . . . ?
C7 O3 C10 C9 8.8(14) . . . . ?
O3A C10A C9A C8A 1.7(11) . . . . ?
P1 Cu1 S2 C6 80.79(18) . . . . ?
P2 Cu1 S2 C6 -153.04(18) . . . . ?
S1 Cu1 S2 C6 -40.93(19) . . . . ?
P1 Cu1 S1 C1 -142.9(2) . . . . ?
P2 Cu1 S1 C1 88.2(2) . . . . ?
S2 Cu1 S1 C1 -26.8(2) . . . . ?
P2 Cu1 P1 C17 73.88(19) . . . . ?
S2 Cu1 P1 C17 -171.18(18) . . . . ?
S1 Cu1 P1 C17 -42.89(19) . . . . ?
P2 Cu1 P1 C11 -163.56(17) . . . . ?
S2 Cu1 P1 C11 -48.62(17) . . . . ?
S1 Cu1 P1 C11 79.67(17) . . . . ?
P2 Cu1 P1 C23 -46.49(19) . . . . ?
S2 Cu1 P1 C23 68.45(18) . . . . ?
S1 Cu1 P1 C23 -163.26(18) . . . . ?
P1 Cu1 P2 C29 67.74(19) . . . . ?
S2 Cu1 P2 C29 -44.23(19) . . . . ?
S1 Cu1 P2 C29 -170.09(19) . . . . ?
P1 Cu1 P2 C41 -54.27(19) . . . . ?
S2 Cu1 P2 C41 -166.24(18) . . . . ?
S1 Cu1 P2 C41 67.90(18) . . . . ?
P1 Cu1 P2 C35 -174.11(18) . . . . ?
S2 Cu1 P2 C35 73.93(18) . . . . ?
S1 Cu1 P2 C35 -51.93(18) . . . . ?
C11 P1 C17 C22 33.0(5) . . . . ?
C23 P1 C17 C22 -75.4(5) . . . . ?
Cu1 P1 C17 C22 160.6(4) . . . . ?
C11 P1 C17 C18 -145.5(4) . . . . ?
C23 P1 C17 C18 106.1(4) . . . . ?
Cu1 P1 C17 C18 -17.9(5) . . . . ?
C29 P2 C41 C42 -22.4(5) . . . . ?
C35 P2 C41 C42 -128.7(5) . . . . ?
Cu1 P2 C41 C42 108.2(4) . . . . ?
C29 P2 C41 C46 163.1(5) . . . . ?
C35 P2 C41 C46 56.8(5) . . . . ?
Cu1 P2 C41 C46 -66.2(5) . . . . ?
C17 P1 C11 C12 89.9(4) . . . . ?
C23 P1 C11 C12 -161.9(4) . . . . ?
Cu1 P1 C11 C12 -40.8(4) . . . . ?
C17 P1 C11 C16 -92.2(5) . . . . ?
C23 P1 C11 C16 15.9(5) . . . . ?
Cu1 P1 C11 C16 137.1(4) . . . . ?
C22 C17 C18 C19 0.6(8) . . . . ?
P1 C17 C18 C19 179.2(5) . . . . ?
C8 C7 C6 O2 -177.1(10) . . . . ?
O3 C7 C6 O2 5.8(8) . . . . ?
C8 C7 C6 S2 5.2(11) . . . . ?
O3 C7 C6 S2 -171.8(6) . . . . ?
Cu1 S2 C6 O2 32.9(5) . . . . ?
Cu1 S2 C6 C7 -149.6(3) . . . . ?
C3 C2 C1 O1 9.2(14) . . . . ?
S3 C2 C1 O1 -169.6(6) . . . . ?
C3 C2 C1 S1 -169.9(11) . . . . ?
S3 C2 C1 S1 11.3(9) . . . . ?
Cu1 S1 C1 O1 44.8(5) . . . . ?
Cu1 S1 C1 C2 -136.2(5) . . . . ?
C17 P1 C23 C24 -24.2(5) . . . . ?
C11 P1 C23 C24 -132.2(4) . . . . ?
Cu1 P1 C23 C24 104.8(4) . . . . ?
C17 P1 C23 C28 161.1(4) . . . . ?
C11 P1 C23 C28 53.1(5) . . . . ?
Cu1 P1 C23 C28 -69.9(4) . . . . ?
C14 C15 C16 C11 -2.2(11) . . . . ?
C12 C11 C16 C15 1.6(9) . . . . ?
P1 C11 C16 C15 -176.2(5) . . . . ?
C28 C23 C24 C25 1.7(8) . . . . ?
P1 C23 C24 C25 -172.9(4) . . . . ?
C29 P2 C35 C40 -93.9(6) . . . . ?
C41 P2 C35 C40 12.9(6) . . . . ?
Cu1 P2 C35 C40 137.9(5) . . . . ?
C29 P2 C35 C36 85.8(5) . . . . ?
C41 P2 C35 C36 -167.3(4) . . . . ?
Cu1 P2 C35 C36 -42.4(5) . . . . ?
C33 C34 C29 C30 1.0(9) . . . . ?
C33 C34 C29 P2 -178.9(5) . . . . ?
C41 P2 C29 C30 -63.7(6) . . . . ?
C35 P2 C29 C30 45.5(6) . . . . ?
Cu1 P2 C29 C30 168.5(5) . . . . ?
C41 P2 C29 C34 116.2(4) . . . . ?
C35 P2 C29 C34 -134.6(4) . . . . ?
Cu1 P2 C29 C34 -11.6(5) . . . . ?
C42 C41 C46 C45 1.1(9) . . . . ?
P2 C41 C46 C45 175.7(5) . . . . ?
C16 C11 C12 C13 -1.1(9) . . . . ?
P1 C11 C12 C13 176.9(5) . . . . ?
C46 C41 C42 C43 -1.6(9) . . . . ?
P2 C41 C42 C43 -176.2(5) . . . . ?
C23 C24 C25 C26 -3.4(9) . . . . ?
C36 C35 C40 C39 0.6(10) . . . . ?
P2 C35 C40 C39 -179.7(6) . . . . ?
C29 C34 C33 C32 -0.9(10) . . . . ?
C17 C18 C19 C20 -1.9(10) . . . . ?
C11 C12 C13 C14 1.1(11) . . . . ?
C18 C17 C22 C21 0.2(8) . . . . ?
P1 C17 C22 C21 -178.3(5) . . . . ?
C16 C15 C14 C13 2.1(12) . . . . ?
C12 C13 C14 C15 -1.6(13) . . . . ?
C43 C44 C45 C46 -1.9(12) . . . . ?
C41 C46 C45 C44 0.7(11) . . . . ?
C36 C37 C38 C39 2.9(12) . . . . ?
C17 C22 C21 C20 0.2(10) . . . . ?
C26 C27 C28 C23 -1.1(10) . . . . ?
C24 C23 C28 C27 0.5(8) . . . . ?
P1 C23 C28 C27 175.2(5) . . . . ?
C34 C33 C32 C31 2.1(11) . . . . ?
C30 C31 C32 C33 -3.3(13) . . . . ?
C40 C35 C36 C37 2.2(9) . . . . ?
P2 C35 C36 C37 -177.5(5) . . . . ?
C38 C37 C36 C35 -4.0(11) . . . . ?
C37 C38 C39 C40 -0.1(13) . . . . ?
C35 C40 C39 C38 -1.7(12) . . . . ?
C28 C27 C26 C25 -0.7(11) . . . . ?
C24 C25 C26 C27 3.0(11) . . . . ?
C22 C21 C20 C19 -1.5(11) . . . . ?
C18 C19 C20 C21 2.3(11) . . . . ?
C34 C29 C30 C31 -2.1(10) . . . . ?
P2 C29 C30 C31 177.8(6) . . . . ?
C32 C31 C30 C29 3.4(13) . . . . ?
C45 C44 C43 C42 1.4(12) . . . . ?
C41 C42 C43 C44 0.4(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.864
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 935067'
#######################################################################
#
#                 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_cu-test
#TrackingRef 'cif 5.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H39 Cu O2 P2 S3'
_exptl_crystal_recrystallization_method 'Chloroform and Petroleum ether'
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Red

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         869.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration ?

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'

_cell_length_a                   13.1995(11)
_cell_length_b                   18.078(3)
_cell_length_c                   18.115(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4322.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11241
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         29.04
_reflns_number_total             7170
_reflns_number_gt                4791
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0963P)²+8.0546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         7170
_refine_ls_number_parameters     482
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2395
_refine_ls_wR_factor_gt          0.1868
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.9253(5) -0.0701(5) 0.1905(5) 0.0904(15) Uani 0.531(9) 1 d PD A 1
C2 C 0.9553(8) -0.0113(7) 0.2568(8) 0.0904(15) Uani 0.531(9) 1 d PD A 1
C3 C 1.0532(16) -0.0378(15) 0.2787(16) 0.0904(15) Uani 0.531(9) 1 d PD A 1
H3 H 1.0880 -0.0147 0.3169 0.109 Uiso 0.531(9) 1 calc PR A 1
C4 C 1.096(2) -0.0976(17) 0.243(2) 0.0904(15) Uani 0.531(9) 1 d PD A 1
H4 H 1.1593 -0.1180 0.2517 0.109 Uiso 0.531(9) 1 calc PR A 1
C5 C 1.0254(16) -0.1211(16) 0.193(2) 0.0904(15) Uani 0.531(9) 1 d PD A 1
H5 H 1.0345 -0.1623 0.1627 0.109 Uiso 0.531(9) 1 calc PR A 1
C3A C 0.964(2) -0.0655(13) 0.2026(15) 0.0904(15) Uani 0.469(9) 1 d PD A 2
H3A H 0.9112 -0.0715 0.1691 0.109 Uiso 0.469(9) 1 calc PR A 2
C2A C 0.9553(8) -0.0113(7) 0.2568(8) 0.0904(15) Uani 0.469(9) 1 d PD A 2
S3A S 1.0661(6) -0.0139(5) 0.3013(6) 0.0904(15) Uani 0.469(9) 1 d PD A 2
C5A C 1.108(3) -0.0866(17) 0.255(2) 0.0904(15) Uani 0.469(9) 1 d PD A 2
H5A H 1.1679 -0.1101 0.2676 0.109 Uiso 0.469(9) 1 calc PR A 2
C4A C 1.048(2) -0.1111(18) 0.197(2) 0.0904(15) Uani 0.469(9) 1 d PD A 2
H4A H 1.0617 -0.1482 0.1625 0.109 Uiso 0.469(9) 1 calc PR A 2
C7 C 0.6905(6) 0.2266(4) 0.4834(4) 0.062(3) Uani 1 1 d G . .
C8 C 0.7253(6) 0.2013(4) 0.5513(4) 0.091(4) Uani 1 1 d G . .
H8 H 0.7781 0.1673 0.5533 0.109 Uiso 1 1 calc R . .
C9 C 0.6810(8) 0.2268(6) 0.6161(4) 0.103(5) Uani 1 1 d G . .
H9 H 0.7042 0.2099 0.6615 0.123 Uiso 1 1 calc R . .
C10 C 0.6020(8) 0.2776(6) 0.6130(5) 0.138(8) Uani 1 1 d G . .
H10 H 0.5724 0.2946 0.6564 0.165 Uiso 1 1 calc R . .
C11 C 0.5673(6) 0.3028(5) 0.5451(7) 0.166(11) Uani 1 1 d G . .
H11 H 0.5145 0.3368 0.5430 0.199 Uiso 1 1 calc R . .
C12 C 0.6116(6) 0.2774(4) 0.4803(5) 0.058(3) Uani 1 1 d G . .
H12 H 0.5883 0.2943 0.4348 0.069 Uiso 1 1 calc R . .
Cu1 Cu 0.69562(7) 0.15986(6) 0.24073(6) 0.0444(3) Uani 1 1 d . . .
P2 P 0.52380(14) 0.14571(12) 0.25179(16) 0.0460(6) Uani 1 1 d . . .
P1 P 0.76650(17) 0.19764(13) 0.13309(14) 0.0430(5) Uani 1 1 d . . .
S2 S 0.7256(2) 0.24623(14) 0.33461(15) 0.0589(7) Uani 1 1 d . . .
S1 S 0.76300(15) 0.04143(11) 0.24962(19) 0.0563(6) Uani 1 1 d . A .
O1 O 0.9138(5) 0.0915(4) 0.3276(5) 0.0632(19) Uani 1 1 d . A .
O2 O 0.7970(6) 0.1421(4) 0.4212(4) 0.071(2) Uani 1 1 d . . .
H2 H 0.8233 0.1325 0.3813 0.106 Uiso 1 1 calc R . .
C37 C 0.4509(6) 0.2275(5) 0.2270(6) 0.050(2) Uani 1 1 d . . .
C48 C 0.5149(9) 0.0360(6) 0.1470(7) 0.066(3) Uani 1 1 d . . .
H48 H 0.5820 0.0489 0.1379 0.079 Uiso 1 1 calc R . .
C19 C 0.7534(7) 0.2944(5) 0.1059(6) 0.050(2) Uani 1 1 d . . .
C43 C 0.4609(8) 0.0729(5) 0.2023(7) 0.056(3) Uani 1 1 d . . .
C13 C 0.9027(7) 0.1817(5) 0.1263(6) 0.047(2) Uani 1 1 d . . .
C24 C 0.6776(8) 0.3353(6) 0.1391(7) 0.064(3) Uani 1 1 d . . .
H24 H 0.6341 0.3134 0.1730 0.076 Uiso 1 1 calc R . .
C1 C 0.8814(7) 0.0455(5) 0.2811(5) 0.046(2) Uani 1 1 d . . .
C29 C 0.6958(10) 0.0333(8) -0.0099(8) 0.083(4) Uani 1 1 d . . .
H29 H 0.7161 -0.0155 -0.0170 0.099 Uiso 1 1 calc R . .
C40 C 0.3504(10) 0.3562(7) 0.1851(9) 0.084(4) Uani 1 1 d . . .
H40 H 0.3182 0.3993 0.1700 0.101 Uiso 1 1 calc R . .
C6 C 0.7418(7) 0.2018(5) 0.4147(6) 0.051(2) Uani 1 1 d . . .
C30 C 0.7374(8) 0.0737(6) 0.0459(7) 0.069(3) Uani 1 1 d . . .
H30 H 0.7818 0.0509 0.0786 0.083 Uiso 1 1 calc R . .
C31 C 0.4883(7) 0.1240(5) 0.3478(7) 0.057(3) Uani 1 1 d . . .
C39 C 0.4063(10) 0.3552(6) 0.2493(11) 0.100(5) Uani 1 1 d . . .
H39 H 0.4104 0.3970 0.2792 0.120 Uiso 1 1 calc R . .
C20 C 0.8152(8) 0.3273(6) 0.0565(8) 0.071(3) Uani 1 1 d . . .
H20 H 0.8668 0.2994 0.0353 0.085 Uiso 1 1 calc R . .
C42 C 0.3933(9) 0.2295(6) 0.1645(8) 0.074(4) Uani 1 1 d . . .
H42 H 0.3878 0.1876 0.1350 0.089 Uiso 1 1 calc R . .
C25 C 0.7150(6) 0.1474(5) 0.0547(5) 0.046(2) Uani 1 1 d . . .
C32 C 0.5476(8) 0.0751(7) 0.3869(8) 0.074(3) Uani 1 1 d . . .
H32 H 0.6049 0.0556 0.3642 0.089 Uiso 1 1 calc R . .
C38 C 0.4563(8) 0.2906(6) 0.2682(8) 0.076(4) Uani 1 1 d . . .
H38 H 0.4953 0.2902 0.3110 0.091 Uiso 1 1 calc R . .
C47 C 0.4702(11) -0.0191(7) 0.1058(9) 0.090(5) Uani 1 1 d . . .
H47 H 0.5081 -0.0434 0.0700 0.108 Uiso 1 1 calc R . .
C26 C 0.6441(7) 0.1791(6) 0.0070(6) 0.057(3) Uani 1 1 d . . .
H26 H 0.6271 0.2287 0.0120 0.069 Uiso 1 1 calc R . .
C14 C 0.9611(7) 0.1979(7) 0.1868(7) 0.068(3) Uani 1 1 d . . .
H14 H 0.9299 0.2159 0.2291 0.082 Uiso 1 1 calc R . .
C45 C 0.3173(11) -0.0018(9) 0.1712(10) 0.104(5) Uani 1 1 d . . .
H45 H 0.2500 -0.0145 0.1797 0.124 Uiso 1 1 calc R . .
C36 C 0.4035(9) 0.1527(7) 0.3817(8) 0.081(4) Uani 1 1 d . . .
H36 H 0.3613 0.1858 0.3572 0.097 Uiso 1 1 calc R . .
C33 C 0.5262(9) 0.0543(8) 0.4566(8) 0.085(4) Uani 1 1 d . . .
H33 H 0.5669 0.0199 0.4806 0.102 Uiso 1 1 calc R . .
C27 C 0.5995(9) 0.1372(9) -0.0473(8) 0.085(4) Uani 1 1 d . . .
H27 H 0.5520 0.1586 -0.0787 0.102 Uiso 1 1 calc R . .
C46 C 0.3707(12) -0.0387(7) 0.1166(10) 0.097(5) Uani 1 1 d . . .
H46 H 0.3403 -0.0755 0.0883 0.117 Uiso 1 1 calc R . .
C23 C 0.6670(12) 0.4111(7) 0.1208(11) 0.097(5) Uani 1 1 d . . .
H23 H 0.6158 0.4396 0.1417 0.117 Uiso 1 1 calc R . .
C16 C 1.1091(9) 0.1596(10) 0.1272(11) 0.102(5) Uani 1 1 d . . .
H16 H 1.1785 0.1508 0.1276 0.122 Uiso 1 1 calc R . .
C28 C 0.6248(10) 0.0633(9) -0.0555(8) 0.090(4) Uani 1 1 d . . .
H28 H 0.5938 0.0346 -0.0916 0.108 Uiso 1 1 calc R . .
C22 C 0.7340(13) 0.4415(7) 0.0716(11) 0.102(6) Uani 1 1 d . . .
H22 H 0.7304 0.4920 0.0623 0.123 Uiso 1 1 calc R . .
C17 C 1.0547(10) 0.1432(7) 0.0673(10) 0.093(5) Uani 1 1 d . . .
H17 H 1.0869 0.1241 0.0258 0.111 Uiso 1 1 calc R . .
C41 C 0.3428(11) 0.2943(8) 0.1447(10) 0.098(5) Uani 1 1 d . . .
H41 H 0.3028 0.2945 0.1025 0.117 Uiso 1 1 calc R . .
C18 C 0.9505(8) 0.1542(7) 0.0662(7) 0.075(3) Uani 1 1 d . . .
H18 H 0.9136 0.1427 0.0240 0.089 Uiso 1 1 calc R . .
C15 C 1.0643(9) 0.1885(10) 0.1866(9) 0.106(6) Uani 1 1 d . . .
H15 H 1.1026 0.2022 0.2275 0.127 Uiso 1 1 calc R . .
C35 C 0.3835(13) 0.1309(8) 0.4529(10) 0.102(5) Uani 1 1 d . . .
H35 H 0.3254 0.1493 0.4754 0.122 Uiso 1 1 calc R . .
C21 C 0.8054(12) 0.4010(7) 0.0359(10) 0.098(5) Uani 1 1 d . . .
H21 H 0.8459 0.4217 -0.0007 0.118 Uiso 1 1 calc R . .
C44 C 0.3603(10) 0.0529(8) 0.2131(10) 0.101(5) Uani 1 1 d . . .
H44 H 0.3220 0.0768 0.2490 0.121 Uiso 1 1 calc R . .
C34 C 0.4426(12) 0.0846(8) 0.4925(9) 0.092(4) Uani 1 1 d . . .
H34 H 0.4281 0.0735 0.5415 0.110 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
S3 C5 1.611(17) . ?
S3 C2 1.652(13) . ?
C2 C3 1.435(17) . ?
C2 C1 1.482(14) . ?
C3 C4 1.378(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(18) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C3A C4A 1.389(19) . ?
C3A H3A 0.9300 . ?
S3A C5A 1.652(18) . ?
C5A C4A 1.388(19) . ?
C5A H5A 0.9300 . ?
C4A H4A 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 C6 1.486(12) . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
Cu1 P1 2.268(3) . ?
Cu1 P2 2.291(2) . ?
Cu1 S1 2.324(2) . ?
Cu1 S2 2.342(3) . ?
P2 C43 1.796(11) . ?
P2 C37 1.820(9) . ?
P2 C31 1.843(13) . ?
P1 C25 1.818(9) . ?
P1 C13 1.825(9) . ?
P1 C19 1.826(9) . ?
S2 C6 1.671(11) . ?
S1 C1 1.665(9) . ?
O1 C1 1.259(12) . ?
O2 C6 1.307(11) . ?
O2 H2 0.8200 . ?
C37 C42 1.363(16) . ?
C37 C38 1.366(15) . ?
C48 C47 1.377(16) . ?
C48 C43 1.399(16) . ?
C48 H48 0.9300 . ?
C19 C20 1.350(15) . ?
C19 C24 1.381(14) . ?
C43 C44 1.390(15) . ?
C13 C18 1.353(14) . ?
C13 C14 1.371(14) . ?
C24 C23 1.417(16) . ?
C24 H24 0.9300 . ?
C29 C30 1.362(17) . ?
C29 C28 1.361(19) . ?
C29 H29 0.9300 . ?
C40 C41 1.341(19) . ?
C40 C39 1.38(2) . ?
C40 H40 0.9300 . ?
C30 C25 1.375(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(15) . ?
C31 C36 1.379(14) . ?
C39 C38 1.385(14) . ?
C39 H39 0.9300 . ?
C20 C21 1.390(15) . ?
C20 H20 0.9300 . ?
C42 C41 1.394(16) . ?
C42 H42 0.9300 . ?
C25 C26 1.395(13) . ?
C32 C33 1.348(18) . ?
C32 H32 0.9300 . ?
C38 H38 0.9300 . ?
C47 C46 1.375(19) . ?
C47 H47 0.9300 . ?
C26 C27 1.374(16) . ?
C26 H26 0.9300 . ?
C14 C15 1.372(16) . ?
C14 H14 0.9300 . ?
C45 C44 1.369(19) . ?
C45 C46 1.39(2) . ?
C45 H45 0.9300 . ?
C36 C35 1.38(2) . ?
C36 H36 0.9300 . ?
C33 C34 1.393(19) . ?
C33 H33 0.9300 . ?
C27 C28 1.384(19) . ?
C27 H27 0.9300 . ?
C46 H46 0.9300 . ?
C23 C22 1.37(2) . ?
C23 H23 0.9300 . ?
C16 C15 1.33(2) . ?
C16 C17 1.34(2) . ?
C16 H16 0.9300 . ?
C28 H28 0.9300 . ?
C22 C21 1.36(2) . ?
C22 H22 0.9300 . ?
C17 C18 1.390(16) . ?
C17 H17 0.9300 . ?
C41 H41 0.9300 . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
C35 C34 1.35(2) . ?
C35 H35 0.9300 . ?
C21 H21 0.9300 . ?
C44 H44 0.9300 . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S3 C2 98.9(12) . . ?
C3 C2 C1 138.0(15) . . ?
C3 C2 S3 101.6(14) . . ?
C1 C2 S3 120.2(8) . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 106(3) . . ?
C5 C4 H4 126.9 . . ?
C3 C4 H4 126.9 . . ?
C4 C5 S3 113(2) . . ?
C4 C5 H5 123.4 . . ?
S3 C5 H5 123.4 . . ?
C4A C3A H3A 118.7 . . ?
C4A C5A S3A 117(2) . . ?
C4A C5A H5A 121.5 . . ?
S3A C5A H5A 121.5 . . ?
C3A C4A C5A 102(3) . . ?
C3A C4A H4A 129.1 . . ?
C5A C4A H4A 129.1 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C6 119.5(7) . . ?
C12 C7 C6 120.5(7) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
P1 Cu1 P2 121.14(10) . . ?
P1 Cu1 S1 100.32(11) . . ?
P2 Cu1 S1 105.66(8) . . ?
P1 Cu1 S2 110.72(10) . . ?
P2 Cu1 S2 100.26(11) . . ?
S1 Cu1 S2 119.94(11) . . ?
C43 P2 C37 103.1(4) . . ?
C43 P2 C31 101.4(5) . . ?
C37 P2 C31 105.8(5) . . ?
C43 P2 Cu1 119.7(4) . . ?
C37 P2 Cu1 114.3(3) . . ?
C31 P2 Cu1 111.0(3) . . ?
C25 P1 C13 103.7(4) . . ?
C25 P1 C19 103.4(4) . . ?
C13 P1 C19 103.1(4) . . ?
C25 P1 Cu1 111.5(3) . . ?
C13 P1 Cu1 114.6(3) . . ?
C19 P1 Cu1 118.8(3) . . ?
C6 S2 Cu1 109.4(3) . . ?
C1 S1 Cu1 110.0(3) . . ?
C6 O2 H2 109.5 . . ?
C42 C37 C38 117.4(9) . . ?
C42 C37 P2 121.5(8) . . ?
C38 C37 P2 121.1(8) . . ?
C47 C48 C43 120.9(12) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C20 C19 C24 119.4(10) . . ?
C20 C19 P1 122.9(8) . . ?
C24 C19 P1 117.7(9) . . ?
C44 C43 C48 117.6(11) . . ?
C44 C43 P2 124.2(10) . . ?
C48 C43 P2 118.1(8) . . ?
C18 C13 C14 117.3(10) . . ?
C18 C13 P1 124.9(8) . . ?
C14 C13 P1 117.8(8) . . ?
C19 C24 C23 119.2(13) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
O1 C1 C2 115.6(8) . . ?
O1 C1 S1 125.2(7) . . ?
C2 C1 S1 119.1(8) . . ?
C30 C29 C28 120.9(12) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C41 C40 C39 119.4(12) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
O2 C6 C7 115.3(8) . . ?
O2 C6 S2 123.1(7) . . ?
C7 C6 S2 121.6(7) . . ?
C29 C30 C25 121.3(12) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C32 C31 C36 118.3(13) . . ?
C32 C31 P2 118.6(9) . . ?
C36 C31 P2 123.1(9) . . ?
C40 C39 C38 118.3(14) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C19 C20 C21 122.9(13) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C37 C42 C41 120.2(12) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C30 C25 C26 118.0(9) . . ?
C30 C25 P1 119.6(8) . . ?
C26 C25 P1 122.0(7) . . ?
C33 C32 C31 122.8(13) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C37 C38 C39 123.0(12) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C48 C47 C46 121.3(14) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C27 C26 C25 120.3(11) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C13 C14 C15 122.0(12) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C44 C45 C46 122.2(12) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C35 C36 C31 117.8(13) . . ?
C35 C36 H36 121.1 . . ?
C31 C36 H36 121.1 . . ?
C32 C33 C34 119.6(13) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C26 C27 C28 120.2(12) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C47 C46 C45 117.5(12) . . ?
C47 C46 H46 121.2 . . ?
C45 C46 H46 121.2 . . ?
C22 C23 C24 118.4(13) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C15 C16 C17 120.3(12) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C29 C28 C27 119.1(11) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C21 C22 C23 122.9(12) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C16 C17 C18 120.8(14) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C40 C41 C42 121.6(13) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C13 C18 C17 120.2(13) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C16 C15 C14 119.3(13) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C34 C35 C36 124.5(14) . . ?
C34 C35 H35 117.8 . . ?
C36 C35 H35 117.8 . . ?
C22 C21 C20 117.0(15) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
C45 C44 C43 120.4(14) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C35 C34 C33 116.9(15) . . ?
C35 C34 H34 121.5 . . ?
C33 C34 H34 121.5 . . ?

_diffrn_measured_fraction_theta_max 0.715
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 935068'
#######################################################################
#
#                 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_cutba-mt
#TrackingRef 'cif 6.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H46 Cu2 N2 O2 P2 S3'
_exptl_crystal_recrystallization_method 'Chloroform and toluene'
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Yellow

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1076.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   12.834(8)
_cell_length_b                   14.770(9)
_cell_length_c                   15.900(11)
_cell_angle_alpha                65.78(6)
_cell_angle_beta                 87.90(6)
_cell_angle_gamma                69.10(6)
_cell_volume                     2546(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21231
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         29.32
_reflns_number_total             11646
_reflns_number_gt                6095
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0535P)²+0.0141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11646
_refine_ls_number_parameters     589
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C22 C 0.6228(6) 0.8743(5) 0.4140(4) 0.0835(13) Uani 0.515(4) 1 d PD A 1
C23 C 0.7007(12) 0.8210(10) 0.5002(8) 0.0835(13) Uani 0.515(4) 1 d PD A 1
H23 H 0.7706 0.8266 0.4997 0.100 Uiso 0.515(4) 1 calc PR A 1
C24 C 0.6678(12) 0.7613(10) 0.5836(9) 0.0835(13) Uani 0.515(4) 1 d PD A 1
H24 H 0.7167 0.7249 0.6387 0.100 Uiso 0.515(4) 1 calc PR A 1
C25 C 0.5601(13) 0.7572(11) 0.5826(9) 0.0835(13) Uani 0.515(4) 1 d PD A 1
H25 H 0.5356 0.7191 0.6368 0.100 Uiso 0.515(4) 1 calc PR A 1
C26 C 0.4930(13) 0.8110(10) 0.4998(8) 0.0835(13) Uani 0.515(4) 1 d PD A 1
H26 H 0.4214 0.8090 0.4994 0.100 Uiso 0.515(4) 1 calc PR A 1
C27 C 0.5229(12) 0.8681(12) 0.4163(9) 0.0835(13) Uani 0.515(4) 1 d PD A 1
H27 H 0.4729 0.9021 0.3619 0.100 Uiso 0.515(4) 1 calc PR A 1
C22A C 0.6228(6) 0.8743(5) 0.4140(4) 0.0835(13) Uani 0.485(4) 1 d PD A 2
C23A C 0.6652(14) 0.8065(11) 0.5027(8) 0.0835(13) Uani 0.485(4) 1 d PD A 2
H23A H 0.7414 0.7870 0.5196 0.100 Uiso 0.485(4) 1 calc PR A 2
C24A C 0.6050(13) 0.7634(12) 0.5707(10) 0.0835(13) Uani 0.485(4) 1 d PD A 2
H24A H 0.6379 0.7228 0.6323 0.100 Uiso 0.485(4) 1 calc PR A 2
C25A C 0.4973(13) 0.7810(11) 0.5465(10) 0.0835(13) Uani 0.485(4) 1 d PD A 2
H25A H 0.4580 0.7489 0.5919 0.100 Uiso 0.485(4) 1 calc PR A 2
C26A C 0.4433(13) 0.8450(10) 0.4566(8) 0.0835(13) Uani 0.485(4) 1 d PD A 2
H26A H 0.3687 0.8576 0.4413 0.100 Uiso 0.485(4) 1 calc PR A 2
C27A C 0.5074(12) 0.8910(13) 0.3884(9) 0.0835(13) Uani 0.485(4) 1 d PD A 2
H27A H 0.4749 0.9322 0.3268 0.100 Uiso 0.485(4) 1 calc PR A 2
C40 C 0.9354(5) 0.4038(5) 0.2045(4) 0.0814(10) Uani 0.515(4) 1 d PD A 3
C41 C 0.9918(8) 0.2933(9) 0.2406(9) 0.0814(10) Uani 0.515(4) 1 d PD A 3
H41 H 0.9707 0.2508 0.2945 0.098 Uiso 0.515(4) 1 calc PR A 3
C42 C 1.0777(9) 0.2427(10) 0.2006(8) 0.0814(10) Uani 0.515(4) 1 d PD A 3
H42 H 1.1107 0.1685 0.2241 0.098 Uiso 0.515(4) 1 calc PR A 3
C43 C 1.1095(5) 0.3052(5) 0.1283(5) 0.0814(10) Uani 0.515(4) 1 d PD A 3
H43 H 1.1779 0.2743 0.1101 0.098 Uiso 0.515(4) 1 calc PR A 3
C44 C 1.0490(8) 0.4154(8) 0.0755(8) 0.0814(10) Uani 0.515(4) 1 d PD A 3
H44 H 1.0634 0.4536 0.0163 0.098 Uiso 0.515(4) 1 calc PR A 3
C45 C 0.9664(9) 0.4615(9) 0.1197(8) 0.0814(10) Uani 0.515(4) 1 d PD A 3
H45 H 0.9290 0.5355 0.0915 0.098 Uiso 0.515(4) 1 calc PR A 3
C40A C 0.9354(5) 0.4038(5) 0.2045(4) 0.0814(10) Uani 0.485(4) 1 d PD A 4
C41A C 0.9375(10) 0.3236(8) 0.1846(8) 0.0814(10) Uani 0.485(4) 1 d PD A 4
H41A H 0.8763 0.3026 0.1934 0.098 Uiso 0.485(4) 1 calc PR A 4
C42A C 1.0285(9) 0.2718(10) 0.1513(9) 0.0814(10) Uani 0.485(4) 1 d PD A 4
H42A H 1.0317 0.2110 0.1452 0.098 Uiso 0.485(4) 1 calc PR A 4
C43A C 1.1095(5) 0.3052(5) 0.1283(5) 0.0814(10) Uani 0.485(4) 1 d PD A 4
H43A H 1.1601 0.2838 0.0905 0.098 Uiso 0.485(4) 1 calc PR A 4
C44A C 1.1177(10) 0.3787(9) 0.1649(9) 0.0814(10) Uani 0.485(4) 1 d PD A 4
H44A H 1.1848 0.3892 0.1655 0.098 Uiso 0.485(4) 1 calc PR A 4
C45A C 1.0278(9) 0.4327(10) 0.1985(9) 0.0814(10) Uani 0.485(4) 1 d PD A 4
H45A H 1.0292 0.4852 0.2159 0.098 Uiso 0.485(4) 1 calc PR A 4
Cu2 Cu 0.80300(5) 0.63819(4) 0.22742(4) 0.04480(17) Uani 1 1 d . A .
Cu1 Cu 0.77762(5) 0.81497(4) 0.25394(4) 0.04869(18) Uani 1 1 d . A .
P2 P 0.81827(10) 0.47297(9) 0.25216(8) 0.0427(3) Uani 1 1 d . . .
S3 S 0.88277(10) 0.63087(9) 0.36749(8) 0.0450(3) Uani 1 1 d . . .
S2 S 0.64652(10) 0.79548(9) 0.16117(8) 0.0449(3) Uani 1 1 d . . .
S1 S 0.91389(11) 0.84711(10) 0.16738(10) 0.0569(4) Uani 1 1 d . . .
P1 P 0.68834(11) 0.93002(10) 0.31397(9) 0.0483(3) Uani 1 1 d . . .
N2 N 0.8550(4) 0.5241(3) 0.5462(3) 0.0520(11) Uani 1 1 d . . .
O2 O 0.5489(3) 0.7015(3) 0.3002(2) 0.0641(10) Uani 1 1 d . . .
C16 C 0.6773(4) 0.5433(3) 0.5395(3) 0.0434(11) Uani 1 1 d . . .
C2 C 1.0575(4) 0.7520(4) 0.0693(3) 0.0436(11) Uani 1 1 d . . .
C52 C 0.6988(4) 0.4590(3) 0.2072(3) 0.0410(10) Uani 1 1 d . A .
C21 C 0.7749(4) 0.4966(4) 0.5995(3) 0.0487(12) Uani 1 1 d . A .
C53 C 0.6172(4) 0.5499(4) 0.1450(3) 0.0510(12) Uani 1 1 d . . .
H4A H 0.6231 0.6160 0.1274 0.061 Uiso 1 1 calc R A .
C8 C 0.5363(4) 0.7783(4) 0.2238(3) 0.0446(11) Uani 1 1 d . A .
C17 C 0.5809(4) 0.5309(4) 0.5713(4) 0.0549(13) Uani 1 1 d . A .
H6A H 0.5145 0.5614 0.5313 0.066 Uiso 1 1 calc R . .
C34 C 0.5778(4) 1.0507(4) 0.2317(3) 0.0443(11) Uani 1 1 d . A .
C9 C 0.4209(4) 0.8581(4) 0.1839(3) 0.0448(11) Uani 1 1 d . . .
C46 C 0.8428(4) 0.3815(3) 0.3754(3) 0.0449(11) Uani 1 1 d . A .
C14 C 0.3974(4) 0.9527(4) 0.1047(3) 0.0573(13) Uani 1 1 d . A .
H0B H 0.4563 0.9671 0.0734 0.069 Uiso 1 1 calc R . .
C35 C 0.4939(4) 1.1188(4) 0.2584(4) 0.0599(14) Uani 1 1 d . . .
H3B H 0.4904 1.1028 0.3212 0.072 Uiso 1 1 calc R A .
C57 C 0.6883(4) 0.3613(4) 0.2331(4) 0.0596(14) Uani 1 1 d . . .
H4B H 0.7434 0.2992 0.2759 0.072 Uiso 1 1 calc R A .
C51 C 0.7565(5) 0.3671(4) 0.4258(4) 0.0633(14) Uani 1 1 d . . .
H5B H 0.6834 0.4004 0.3953 0.076 Uiso 1 1 calc R A .
C37 C 0.4189(5) 1.2361(4) 0.0994(4) 0.0705(16) Uani 1 1 d . . .
H6B H 0.3654 1.2981 0.0551 0.085 Uiso 1 1 calc R A .
C20 C 0.7806(5) 0.4373(4) 0.6930(3) 0.0708(16) Uani 1 1 d . . .
H2A H 0.8470 0.4071 0.7330 0.085 Uiso 1 1 calc R A .
C3 C 1.0951(4) 0.8356(4) 0.0363(4) 0.0686(15) Uani 1 1 d . A .
H9B H 1.0611 0.8935 0.0509 0.082 Uiso 1 1 calc R . .
C56 C 0.5967(5) 0.3552(5) 0.1957(4) 0.0695(16) Uani 1 1 d . A .
H0C H 0.5902 0.2894 0.2132 0.083 Uiso 1 1 calc R . .
C54 C 0.5248(5) 0.5433(5) 0.1079(4) 0.0711(16) Uani 1 1 d . A .
H1C H 0.4689 0.6052 0.0657 0.085 Uiso 1 1 calc R . .
C18 C 0.5860(5) 0.4714(4) 0.6651(4) 0.0678(15) Uani 1 1 d . . .
H2C H 0.5211 0.4625 0.6887 0.081 Uiso 1 1 calc R A .
C7 C 1.1116(5) 0.6667(5) 0.0487(4) 0.0745(17) Uani 1 1 d . A .
H3C H 1.0894 0.6085 0.0711 0.089 Uiso 1 1 calc R . .
C28 C 0.7720(5) 0.9879(4) 0.3510(4) 0.0564(14) Uani 1 1 d . A .
C19 C 0.6831(5) 0.4249(5) 0.7249(4) 0.0766(17) Uani 1 1 d . A .
H5C H 0.6834 0.3843 0.7877 0.092 Uiso 1 1 calc R . .
C13 C 0.2899(5) 1.0256(4) 0.0710(4) 0.0728(16) Uani 1 1 d . . .
H6C H 0.2763 1.0895 0.0184 0.087 Uiso 1 1 calc R A .
C47 C 0.9494(5) 0.3310(5) 0.4227(4) 0.0748(17) Uani 1 1 d . . .
H8C H 1.0101 0.3383 0.3906 0.090 Uiso 1 1 calc R A .
C5 C 1.2323(5) 0.7511(6) -0.0373(4) 0.0819(18) Uani 1 1 d . A .
H9C H 1.2908 0.7509 -0.0737 0.098 Uiso 1 1 calc R . .
C55 C 0.5161(5) 0.4466(5) 0.1332(4) 0.0660(15) Uani 1 1 d . . .
H1D H 0.4546 0.4428 0.1076 0.079 Uiso 1 1 calc R A .
C12 C 0.2032(5) 1.0038(5) 0.1150(4) 0.0823(18) Uani 1 1 d . A .
H2D H 0.1297 1.0525 0.0924 0.099 Uiso 1 1 calc R . .
C49 C 0.8802(7) 0.2547(5) 0.5665(4) 0.086(2) Uani 1 1 d . . .
H3D H 0.8935 0.2113 0.6301 0.103 Uiso 1 1 calc R A .
C36 C 0.4153(5) 1.2106(4) 0.1924(4) 0.0725(16) Uani 1 1 d . A .
H4D H 0.3588 1.2560 0.2111 0.087 Uiso 1 1 calc R . .
C10 C 0.3317(5) 0.8376(5) 0.2274(4) 0.0753(17) Uani 1 1 d . A .
H5D H 0.3445 0.7744 0.2804 0.090 Uiso 1 1 calc R . .
C50 C 0.7750(6) 0.3046(4) 0.5207(4) 0.0767(18) Uani 1 1 d . A .
H6D H 0.7146 0.2968 0.5530 0.092 Uiso 1 1 calc R . .
C33 C 0.8605(6) 1.0003(5) 0.3065(4) 0.0823(19) Uani 1 1 d . . .
H7D H 0.8782 0.9779 0.2592 0.099 Uiso 1 1 calc R A .
C38 C 0.5019(5) 1.1692(4) 0.0733(4) 0.0668(15) Uani 1 1 d . A .
H9D H 0.5056 1.1863 0.0104 0.080 Uiso 1 1 calc R . .
C29 C 0.7466(5) 1.0240(5) 0.4196(4) 0.087(2) Uani 1 1 d . . .
H7E H 0.6845 1.0189 0.4505 0.105 Uiso 1 1 calc R A .
C4 C 1.1812(5) 0.8354(5) -0.0173(4) 0.0864(19) Uani 1 1 d . . .
H0F H 1.2042 0.8932 -0.0397 0.104 Uiso 1 1 calc R A .
C11 C 0.2240(5) 0.9105(6) 0.1923(5) 0.104(2) Uani 1 1 d . . .
H2F H 0.1642 0.8960 0.2219 0.124 Uiso 1 1 calc R A .
C32 C 0.9261(6) 1.0460(5) 0.3298(6) 0.109(3) Uani 1 1 d . A .
H3F H 0.9867 1.0541 0.2978 0.131 Uiso 1 1 calc R . .
C31 C 0.9025(7) 1.0784(6) 0.3982(6) 0.114(3) Uani 1 1 d . . .
H4F H 0.9472 1.1076 0.4146 0.136 Uiso 1 1 calc R A .
C30 C 0.8144(7) 1.0680(6) 0.4420(6) 0.112(3) Uani 1 1 d . A .
H8F H 0.7978 1.0908 0.4891 0.135 Uiso 1 1 calc R . .
C6 C 1.1993(5) 0.6662(6) -0.0050(4) 0.093(2) Uani 1 1 d . . .
H3G H 1.2353 0.6080 -0.0189 0.111 Uiso 1 1 calc R A .
C48 C 0.9672(6) 0.2698(5) 0.5170(5) 0.096(2) Uani 1 1 d . A .
H20 H 1.0398 0.2377 0.5481 0.115 Uiso 1 1 calc R . .
C39 C 0.5806(4) 1.0768(4) 0.1381(3) 0.0560(13) Uani 1 1 d . . .
H H 0.6362 1.0315 0.1187 0.067 Uiso 1 1 calc R A .
N1 N 0.7037(3) 0.5958(3) 0.4523(3) 0.0440(10) Uani 1 1 d . A .
C15 C 0.8112(4) 0.5832(3) 0.4560(3) 0.0412(11) Uani 1 1 d . A .
O1 O 0.9270(3) 0.6780(3) 0.1432(2) 0.0584(9) Uani 1 1 d . . .
C1 C 0.9634(4) 0.7510(4) 0.1272(3) 0.0438(11) Uani 1 1 d . A .
H1 H 0.666(3) 0.622(3) 0.407(3) 0.030(13) Uiso 1 1 d . . .
H2 H 0.921(4) 0.501(4) 0.564(3) 0.050(15) Uiso 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
C22 C27 1.315(14) . ?
C22 C23 1.466(13) . ?
C22 P1 1.800(6) . ?
C23 C24 1.407(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(12) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C23A C24A 1.378(13) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.352(14) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.382(13) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.429(13) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
C40 C41 1.392(11) . ?
C40 C45 1.401(10) . ?
C40 P2 1.825(6) . ?
C41 C42 1.388(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.306(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.408(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(11) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C41A C42A 1.370(12) . ?
C41A H41A 0.9300 . ?
C42A H42A 0.9300 . ?
C44A C45A 1.379(12) . ?
C44A H44A 0.9300 . ?
C45A H45A 0.9300 . ?
Cu2 O1 2.129(3) . ?
Cu2 P2 2.242(2) . ?
Cu2 S2 2.315(3) . ?
Cu2 S3 2.431(2) . ?
Cu2 Cu1 2.7180(18) . ?
Cu1 P1 2.230(2) . ?
Cu1 S1 2.249(2) . ?
Cu1 S2 2.4425(19) . ?
Cu1 S3 2.451(3) . ?
P2 C52 1.825(4) . ?
P2 C46 1.826(5) . ?
S3 C15 1.695(5) . ?
S2 C8 1.732(5) . ?
S1 C1 1.702(5) . ?
P1 C34 1.822(5) . ?
P1 C28 1.829(5) . ?
N2 C15 1.348(5) . ?
N2 C21 1.375(6) . ?
N2 H2 0.80(4) . ?
O2 C8 1.242(5) . ?
C16 C17 1.365(6) . ?
C16 C21 1.373(6) . ?
C16 N1 1.382(6) . ?
C2 C7 1.368(7) . ?
C2 C3 1.381(6) . ?
C2 C1 1.492(6) . ?
C52 C53 1.364(6) . ?
C52 C57 1.385(6) . ?
C21 C20 1.371(6) . ?
C53 C54 1.395(6) . ?
C53 H4A 0.9300 . ?
C8 C9 1.481(6) . ?
C17 C18 1.375(7) . ?
C17 H6A 0.9300 . ?
C34 C35 1.377(6) . ?
C34 C39 1.378(6) . ?
C9 C10 1.378(6) . ?
C9 C14 1.383(6) . ?
C46 C51 1.370(6) . ?
C46 C47 1.372(7) . ?
C14 C13 1.367(7) . ?
C14 H0B 0.9300 . ?
C35 C36 1.375(7) . ?
C35 H3B 0.9300 . ?
C57 C56 1.383(7) . ?
C57 H4B 0.9300 . ?
C51 C50 1.383(7) . ?
C51 H5B 0.9300 . ?
C37 C38 1.355(7) . ?
C37 C36 1.370(7) . ?
C37 H6B 0.9300 . ?
C20 C19 1.377(7) . ?
C20 H2A 0.9300 . ?
C3 C4 1.372(7) . ?
C3 H9B 0.9300 . ?
C56 C55 1.363(7) . ?
C56 H0C 0.9300 . ?
C54 C55 1.362(7) . ?
C54 H1C 0.9300 . ?
C18 C19 1.367(7) . ?
C18 H2C 0.9300 . ?
C7 C6 1.387(7) . ?
C7 H3C 0.9300 . ?
C28 C33 1.344(7) . ?
C28 C29 1.381(7) . ?
C19 H5C 0.9300 . ?
C13 C12 1.359(7) . ?
C13 H6C 0.9300 . ?
C47 C48 1.373(8) . ?
C47 H8C 0.9300 . ?
C5 C4 1.345(8) . ?
C5 C6 1.361(8) . ?
C5 H9C 0.9300 . ?
C55 H1D 0.9300 . ?
C12 C11 1.361(8) . ?
C12 H2D 0.9300 . ?
C49 C50 1.349(8) . ?
C49 C48 1.372(8) . ?
C49 H3D 0.9300 . ?
C36 H4D 0.9300 . ?
C10 C11 1.373(7) . ?
C10 H5D 0.9300 . ?
C50 H6D 0.9300 . ?
C33 C32 1.391(7) . ?
C33 H7D 0.9300 . ?
C38 C39 1.372(7) . ?
C38 H9D 0.9300 . ?
C29 C30 1.387(8) . ?
C29 H7E 0.9300 . ?
C4 H0F 0.9300 . ?
C11 H2F 0.9300 . ?
C32 C31 1.343(10) . ?
C32 H3F 0.9300 . ?
C31 C30 1.329(10) . ?
C31 H4F 0.9300 . ?
C30 H8F 0.9300 . ?
C6 H3G 0.9300 . ?
C48 H20 0.9300 . ?
C39 H 0.9300 . ?
N1 C15 1.324(6) . ?
N1 H1 0.75(4) . ?
O1 C1 1.254(5) . ?

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
C27 C22 C23 119.9(8) . . ?
C27 C22 P1 128.3(7) . . ?
C23 C22 P1 111.5(6) . . ?
C24 C23 C22 118.9(11) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 119.2(12) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 117.6(12) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C25 C26 C27 125.0(14) . . ?
C25 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
C22 C27 C26 119.4(12) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C24A C23A H23A 117.4 . . ?
C25A C24A C23A 118.9(14) . . ?
C25A C24A H24A 120.6 . . ?
C23A C24A H24A 120.6 . . ?
C24A C25A C26A 122.5(14) . . ?
C24A C25A H25A 118.8 . . ?
C26A C25A H25A 118.8 . . ?
C25A C26A C27A 117.0(14) . . ?
C25A C26A H26A 121.5 . . ?
C27A C26A H26A 121.5 . . ?
C26A C27A H27A 119.5 . . ?
C41 C40 C45 114.6(8) . . ?
C41 C40 P2 125.1(6) . . ?
C45 C40 P2 119.9(6) . . ?
C42 C41 C40 123.8(11) . . ?
C42 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
C43 C42 C41 116.2(11) . . ?
C43 C42 H42 121.9 . . ?
C41 C42 H42 121.9 . . ?
C42 C43 C44 125.5(8) . . ?
C42 C43 H43 117.3 . . ?
C44 C43 H43 117.3 . . ?
C45 C44 C43 113.8(10) . . ?
C45 C44 H44 123.1 . . ?
C43 C44 H44 123.1 . . ?
C44 C45 C40 124.1(11) . . ?
C44 C45 H45 118.0 . . ?
C40 C45 H45 118.0 . . ?
C42A C41A H41A 119.4 . . ?
C41A C42A H42A 119.1 . . ?
C45A C44A H44A 119.4 . . ?
C44A C45A H45A 122.2 . . ?
O1 Cu2 P2 108.87(11) . . ?
O1 Cu2 S2 101.89(12) . . ?
P2 Cu2 S2 127.71(7) . . ?
O1 Cu2 S3 96.50(11) . . ?
P2 Cu2 S3 109.00(9) . . ?
S2 Cu2 S3 108.24(8) . . ?
O1 Cu2 Cu1 84.31(10) . . ?
P2 Cu2 Cu1 162.35(5) . . ?
S2 Cu2 Cu1 57.40(6) . . ?
S3 Cu2 Cu1 56.52(7) . . ?
P1 Cu1 S1 117.28(7) . . ?
P1 Cu1 S2 111.65(8) . . ?
S1 Cu1 S2 107.46(7) . . ?
P1 Cu1 S3 115.45(8) . . ?
S1 Cu1 S3 99.92(9) . . ?
S2 Cu1 S3 103.62(8) . . ?
P1 Cu1 Cu2 149.73(5) . . ?
S1 Cu1 Cu2 92.96(7) . . ?
S2 Cu1 Cu2 52.97(7) . . ?
S3 Cu1 Cu2 55.83(6) . . ?
C40 P2 C52 102.8(2) . . ?
C40 P2 C46 103.4(3) . . ?
C52 P2 C46 103.5(2) . . ?
C40 P2 Cu2 114.9(2) . . ?
C52 P2 Cu2 117.62(16) . . ?
C46 P2 Cu2 113.02(15) . . ?
C15 S3 Cu2 108.68(16) . . ?
C15 S3 Cu1 113.93(17) . . ?
Cu2 S3 Cu1 67.66(8) . . ?
C8 S2 Cu2 108.19(17) . . ?
C8 S2 Cu1 108.36(15) . . ?
Cu2 S2 Cu1 69.63(7) . . ?
C1 S1 Cu1 107.37(17) . . ?
C22 P1 C34 106.1(3) . . ?
C22 P1 C28 104.8(3) . . ?
C34 P1 C28 100.9(2) . . ?
C22 P1 Cu1 113.52(18) . . ?
C34 P1 Cu1 113.31(16) . . ?
C28 P1 Cu1 116.87(19) . . ?
C15 N2 C21 110.5(4) . . ?
C15 N2 H2 123(3) . . ?
C21 N2 H2 126(3) . . ?
C17 C16 C21 120.6(5) . . ?
C17 C16 N1 133.3(4) . . ?
C21 C16 N1 106.1(4) . . ?
C7 C2 C3 117.5(5) . . ?
C7 C2 C1 119.9(4) . . ?
C3 C2 C1 122.5(4) . . ?
C53 C52 C57 119.4(4) . . ?
C53 C52 P2 117.5(3) . . ?
C57 C52 P2 123.0(4) . . ?
C20 C21 C16 122.5(5) . . ?
C20 C21 N2 131.3(5) . . ?
C16 C21 N2 106.1(4) . . ?
C52 C53 C54 119.7(5) . . ?
C52 C53 H4A 120.1 . . ?
C54 C53 H4A 120.1 . . ?
O2 C8 C9 118.1(4) . . ?
O2 C8 S2 123.2(4) . . ?
C9 C8 S2 118.6(3) . . ?
C16 C17 C18 117.2(5) . . ?
C16 C17 H6A 121.4 . . ?
C18 C17 H6A 121.4 . . ?
C35 C34 C39 118.5(5) . . ?
C35 C34 P1 123.1(4) . . ?
C39 C34 P1 118.3(4) . . ?
C10 C9 C14 117.7(5) . . ?
C10 C9 C8 118.7(4) . . ?
C14 C9 C8 123.5(5) . . ?
C51 C46 C47 117.4(5) . . ?
C51 C46 P2 122.2(4) . . ?
C47 C46 P2 120.2(4) . . ?
C13 C14 C9 121.9(5) . . ?
C13 C14 H0B 119.0 . . ?
C9 C14 H0B 119.0 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H3B 119.9 . . ?
C34 C35 H3B 119.9 . . ?
C56 C57 C52 120.6(5) . . ?
C56 C57 H4B 119.7 . . ?
C52 C57 H4B 119.7 . . ?
C46 C51 C50 121.8(6) . . ?
C46 C51 H5B 119.1 . . ?
C50 C51 H5B 119.1 . . ?
C38 C37 C36 118.8(5) . . ?
C38 C37 H6B 120.6 . . ?
C36 C37 H6B 120.6 . . ?
C21 C20 C19 116.7(5) . . ?
C21 C20 H2A 121.7 . . ?
C19 C20 H2A 121.7 . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H9B 119.2 . . ?
C2 C3 H9B 119.2 . . ?
C55 C56 C57 119.5(5) . . ?
C55 C56 H0C 120.3 . . ?
C57 C56 H0C 120.3 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H1C 119.9 . . ?
C53 C54 H1C 119.9 . . ?
C19 C18 C17 122.3(5) . . ?
C19 C18 H2C 118.9 . . ?
C17 C18 H2C 118.9 . . ?
C2 C7 C6 120.8(5) . . ?
C2 C7 H3C 119.6 . . ?
C6 C7 H3C 119.6 . . ?
C33 C28 C29 117.9(5) . . ?
C33 C28 P1 118.4(4) . . ?
C29 C28 P1 123.6(5) . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H5C 119.6 . . ?
C20 C19 H5C 119.6 . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 H6C 120.3 . . ?
C14 C13 H6C 120.3 . . ?
C46 C47 C48 120.5(6) . . ?
C46 C47 H8C 119.7 . . ?
C48 C47 H8C 119.7 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H9C 119.7 . . ?
C6 C5 H9C 119.7 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H1D 119.7 . . ?
C56 C55 H1D 119.7 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H2D 120.0 . . ?
C11 C12 H2D 120.0 . . ?
C50 C49 C48 118.3(6) . . ?
C50 C49 H3D 120.8 . . ?
C48 C49 H3D 120.8 . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H4D 119.5 . . ?
C35 C36 H4D 119.5 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H5D 120.0 . . ?
C9 C10 H5D 120.0 . . ?
C49 C50 C51 120.4(6) . . ?
C49 C50 H6D 119.8 . . ?
C51 C50 H6D 119.8 . . ?
C28 C33 C32 121.3(6) . . ?
C28 C33 H7D 119.3 . . ?
C32 C33 H7D 119.3 . . ?
C37 C38 C39 121.1(5) . . ?
C37 C38 H9D 119.4 . . ?
C39 C38 H9D 119.4 . . ?
C28 C29 C30 119.4(7) . . ?
C28 C29 H7E 120.3 . . ?
C30 C29 H7E 120.3 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H0F 120.2 . . ?
C3 C4 H0F 120.2 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H2F 119.5 . . ?
C10 C11 H2F 119.5 . . ?
C31 C32 C33 120.3(8) . . ?
C31 C32 H3F 119.8 . . ?
C33 C32 H3F 119.8 . . ?
C30 C31 C32 119.1(7) . . ?
C30 C31 H4F 120.5 . . ?
C32 C31 H4F 120.5 . . ?
C31 C30 C29 121.9(7) . . ?
C31 C30 H8F 119.0 . . ?
C29 C30 H8F 119.0 . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 H3G 120.1 . . ?
C7 C6 H3G 120.1 . . ?
C49 C48 C47 121.6(6) . . ?
C49 C48 H20 119.2 . . ?
C47 C48 H20 119.2 . . ?
C38 C39 C34 120.5(5) . . ?
C38 C39 H 119.8 . . ?
C34 C39 H 119.8 . . ?
C15 N1 C16 111.0(4) . . ?
C15 N1 H1 123(3) . . ?
C16 N1 H1 126(3) . . ?
N1 C15 N2 106.2(4) . . ?
N1 C15 S3 128.4(3) . . ?
N2 C15 S3 125.4(4) . . ?
C1 O1 Cu2 130.6(3) . . ?
O1 C1 C2 116.9(4) . . ?
O1 C1 S1 124.7(4) . . ?
C2 C1 S1 118.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.834
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 935069'
#######################################################################
#
#                 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_cutba-mt3
#TrackingRef 'cif 7.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Cu4 N4 O4 S12'
_exptl_crystal_recrystallization_method 'Chloroform and toluene'
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Yellow

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1375.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   8.553(5)
_cell_length_b                   11.605(5)
_cell_length_c                   14.138(5)
_cell_angle_alpha                82.590(5)
_cell_angle_beta                 83.221(5)
_cell_angle_gamma                86.617(5)
_cell_volume                     1380.5(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10987
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         29.22
_reflns_number_total             6259
_reflns_number_gt                3091
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6259
_refine_ls_number_parameters     333
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65336(9) 0.01763(7) 0.43869(5) 0.0471(3) Uani 1 1 d . . .
Cu2 Cu 0.45481(9) 0.15751(7) 0.34967(6) 0.0521(3) Uani 1 1 d . . .
S1 S 0.54645(19) -0.02829(14) 0.30798(12) 0.0453(4) Uani 1 1 d . . .
S2 S 0.76039(19) -0.12059(14) 0.54318(12) 0.0459(4) Uani 1 1 d . . .
S3 S 0.6690(2) 0.20323(14) 0.47497(12) 0.0512(5) Uani 1 1 d . . .
S5 S 0.5136(2) 0.29894(15) 0.22777(12) 0.0597(5) Uani 1 1 d . . .
S4 S 0.8867(2) 0.39433(17) 0.41071(16) 0.0721(6) Uani 1 1 d . . .
S6 S 0.5493(3) 0.55540(18) 0.20207(15) 0.0885(7) Uani 1 1 d . . .
C5 C 0.6616(9) -0.1476(6) -0.0477(5) 0.066(2) Uani 1 1 d . . .
H5 H 0.6556 -0.1788 -0.1045 0.079 Uiso 1 1 calc R . .
O2 O 0.7239(5) -0.3219(4) 0.4844(3) 0.0649(14) Uani 1 1 d . . .
O1 O 0.8045(5) 0.0585(4) 0.2126(3) 0.0626(14) Uani 1 1 d . . .
C2 C 0.6771(7) -0.0545(5) 0.1222(4) 0.0372(14) Uani 1 1 d . . .
N1 N 0.8857(7) 0.2207(6) 0.3209(5) 0.0565(17) Uani 1 1 d . . .
N2 N 0.4320(7) 0.4467(5) 0.3564(5) 0.0571(17) Uani 1 1 d . . .
C9 C 0.9068(7) -0.2099(5) 0.3797(4) 0.0437(16) Uani 1 1 d . . .
C3 C 0.5500(7) -0.1155(5) 0.1100(5) 0.0477(16) Uani 1 1 d . . .
H3 H 0.4674 -0.1253 0.1589 0.057 Uiso 1 1 calc R . .
C1 C 0.6925(7) -0.0004(5) 0.2101(4) 0.0421(15) Uani 1 1 d . . .
C15 C 0.8143(7) 0.2620(5) 0.3969(5) 0.0440(16) Uani 1 1 d . . .
C14 C 0.8994(8) -0.2804(6) 0.3088(5) 0.061(2) Uani 1 1 d . . .
H14 H 0.8274 -0.3389 0.3180 0.073 Uiso 1 1 calc R . .
C18 C 0.4886(7) 0.4275(5) 0.2705(5) 0.0471(16) Uani 1 1 d . . .
C4 C 0.5435(9) -0.1625(6) 0.0257(5) 0.061(2) Uani 1 1 d . . .
H4 H 0.4573 -0.2048 0.0190 0.073 Uiso 1 1 calc R . .
C7 C 0.7964(8) -0.0398(6) 0.0470(5) 0.0551(19) Uani 1 1 d . . .
H7 H 0.8829 0.0023 0.0535 0.066 Uiso 1 1 calc R . .
C6 C 0.7895(9) -0.0863(7) -0.0374(5) 0.065(2) Uani 1 1 d . . .
H6 H 0.8711 -0.0761 -0.0870 0.078 Uiso 1 1 calc R . .
C12 C 1.1077(9) -0.1765(8) 0.2111(6) 0.071(2) Uani 1 1 d . . .
H12 H 1.1747 -0.1645 0.1543 0.086 Uiso 1 1 calc R . .
C8 C 0.7925(7) -0.2327(6) 0.4673(5) 0.0459(16) Uani 1 1 d . . .
C10 C 1.0142(7) -0.1241(6) 0.3652(5) 0.0522(18) Uani 1 1 d . . .
H10 H 1.0189 -0.0757 0.4122 0.063 Uiso 1 1 calc R . .
C13 C 0.9990(9) -0.2637(7) 0.2243(5) 0.070(2) Uani 1 1 d . . .
H13 H 0.9935 -0.3106 0.1762 0.084 Uiso 1 1 calc R . .
C11 C 1.1144(8) -0.1096(7) 0.2819(6) 0.069(2) Uani 1 1 d . . .
H11 H 1.1884 -0.0526 0.2740 0.083 Uiso 1 1 calc R . .
C20 C 0.4629(10) 0.6419(6) 0.2929(6) 0.082(3) Uani 1 1 d . . .
H20A H 0.5337 0.7014 0.3007 0.099 Uiso 1 1 calc R . .
H20B H 0.3645 0.6796 0.2752 0.099 Uiso 1 1 calc R . .
C16 C 1.0032(9) 0.2895(8) 0.2617(6) 0.084(3) Uani 1 1 d . . .
H16A H 0.9719 0.3096 0.1977 0.101 Uiso 1 1 calc R . .
H16B H 1.1032 0.2456 0.2567 0.101 Uiso 1 1 calc R . .
C17 C 1.0192(10) 0.3941(8) 0.3047(7) 0.107(3) Uani 1 1 d . . .
H17A H 0.9967 0.4620 0.2599 0.128 Uiso 1 1 calc R . .
H17B H 1.1264 0.3975 0.3198 0.128 Uiso 1 1 calc R . .
C19 C 0.4350(13) 0.5636(7) 0.3819(6) 0.106(3) Uani 1 1 d . . .
H19A H 0.5184 0.5681 0.4220 0.127 Uiso 1 1 calc R . .
H19B H 0.3354 0.5847 0.4170 0.127 Uiso 1 1 calc R . .
C24 C 0.920(6) 0.593(2) -0.013(2) 0.35(2) Uani 1 1 d D . .
C22 C 0.953(4) 0.410(4) 0.002(2) 0.75(10) Uani 1 1 d D . .
C23 C 1.043(3) 0.509(3) -0.015(10) 0.96(11) Uani 1 1 d D . .
C21 C 0.779(2) 0.426(4) -0.016(2) 0.37(3) Uani 1 1 d D . .
H2 H 0.410(7) 0.392(5) 0.396(4) 0.05(2) Uiso 1 1 d . . .
H1 H 0.850(7) 0.164(6) 0.305(5) 0.05(2) Uiso 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 S2 2.2645(19) . ?
Cu1 S1 2.2904(19) . ?
Cu1 S3 2.2925(19) . ?
Cu1 Cu2 2.5992(14) . ?
Cu1 Cu1 2.987(2) 2_656 ?
Cu2 S5 2.254(2) . ?
Cu2 S2 2.266(2) 2_656 ?
Cu2 S1 2.3729(19) . ?
S1 C1 1.762(6) . ?
S2 C8 1.780(6) . ?
S2 Cu2 2.266(2) 2_656 ?
S3 C15 1.676(7) . ?
S5 C18 1.673(6) . ?
S4 C15 1.732(6) . ?
S4 C17 1.769(8) . ?
S6 C18 1.735(7) . ?
S6 C20 1.795(8) . ?
C5 C4 1.362(9) . ?
C5 C6 1.371(9) . ?
C5 H5 0.9300 . ?
O2 C8 1.204(7) . ?
O1 C1 1.216(6) . ?
C2 C3 1.370(8) . ?
C2 C7 1.385(8) . ?
C2 C1 1.485(7) . ?
N1 C15 1.304(8) . ?
N1 C16 1.439(8) . ?
N1 H1 0.81(6) . ?
N2 C18 1.295(8) . ?
N2 C19 1.450(9) . ?
N2 H2 0.81(6) . ?
C9 C10 1.374(8) . ?
C9 C14 1.382(8) . ?
C9 C8 1.490(8) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C14 C13 1.383(9) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C7 C6 1.380(8) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C12 C11 1.353(9) . ?
C12 C13 1.395(10) . ?
C12 H12 0.9300 . ?
C10 C11 1.370(9) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C20 C19 1.458(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C16 C17 1.446(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C24 C22 1.12(6) 2_765 ?
C24 C23 1.23(6) 2_765 ?
C24 C23 1.40(2) . ?
C22 C23 1.00(6) 2_765 ?
C22 C24 1.12(6) 2_765 ?
C22 C23 1.40(2) . ?
C22 C21 1.53(2) . ?
C23 C23 0.82(15) 2_765 ?
C23 C22 1.00(6) 2_765 ?
C23 C24 1.23(6) 2_765 ?
C23 C21 1.86(5) 2_765 ?
C21 C23 1.86(5) 2_765 ?

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
S2 Cu1 S1 121.80(7) . . ?
S2 Cu1 S3 113.71(7) . . ?
S1 Cu1 S3 124.47(7) . . ?
S2 Cu1 Cu2 163.11(6) . . ?
S1 Cu1 Cu2 57.65(5) . . ?
S3 Cu1 Cu2 69.82(6) . . ?
S2 Cu1 Cu1 87.16(6) . 2_656 ?
S1 Cu1 Cu1 90.99(6) . 2_656 ?
S3 Cu1 Cu1 93.00(5) . 2_656 ?
Cu2 Cu1 Cu1 76.06(5) . 2_656 ?
S5 Cu2 S2 134.04(8) . 2_656 ?
S5 Cu2 S1 111.47(7) . . ?
S2 Cu2 S1 104.19(7) 2_656 . ?
S5 Cu2 Cu1 126.77(7) . . ?
S2 Cu2 Cu1 97.28(6) 2_656 . ?
S1 Cu2 Cu1 54.63(5) . . ?
C1 S1 Cu1 105.5(2) . . ?
C1 S1 Cu2 105.2(2) . . ?
Cu1 S1 Cu2 67.72(5) . . ?
C8 S2 Cu1 98.0(2) . . ?
C8 S2 Cu2 109.6(2) . 2_656 ?
Cu1 S2 Cu2 99.41(8) . 2_656 ?
C15 S3 Cu1 105.5(2) . . ?
C18 S5 Cu2 108.5(2) . . ?
C15 S4 C17 92.4(4) . . ?
C18 S6 C20 92.1(3) . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C3 C2 C7 118.0(5) . . ?
C3 C2 C1 124.0(6) . . ?
C7 C2 C1 118.0(5) . . ?
C15 N1 C16 118.1(6) . . ?
C15 N1 H1 117(5) . . ?
C16 N1 H1 124(5) . . ?
C18 N2 C19 118.5(7) . . ?
C18 N2 H2 119(5) . . ?
C19 N2 H2 122(5) . . ?
C10 C9 C14 119.3(6) . . ?
C10 C9 C8 124.6(6) . . ?
C14 C9 C8 116.1(6) . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O1 C1 C2 119.7(5) . . ?
O1 C1 S1 123.0(5) . . ?
C2 C1 S1 117.3(4) . . ?
N1 C15 S3 128.0(5) . . ?
N1 C15 S4 111.3(5) . . ?
S3 C15 S4 120.8(4) . . ?
C9 C14 C13 119.9(7) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N2 C18 S5 127.2(5) . . ?
N2 C18 S6 110.7(5) . . ?
S5 C18 S6 122.0(4) . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C7 C2 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C5 C6 C7 119.6(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C11 C12 C13 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
O2 C8 C9 121.2(6) . . ?
O2 C8 S2 122.1(5) . . ?
C9 C8 S2 116.6(5) . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C14 C13 C12 119.9(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C11 C10 121.3(7) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C19 C20 S6 107.1(5) . . ?
C19 C20 H20A 110.3 . . ?
S6 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
S6 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
N1 C16 C17 108.7(7) . . ?
N1 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
N1 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 S4 109.5(6) . . ?
C16 C17 H17A 109.8 . . ?
S4 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
S4 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N2 C19 C20 107.5(7) . . ?
N2 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
N2 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C22 C24 C23 73(3) 2_765 2_765 ?
C22 C24 C23 45(3) 2_765 . ?
C23 C24 C23 36(7) 2_765 . ?
C23 C22 C24 83(4) 2_765 2_765 ?
C23 C22 C23 36(9) 2_765 . ?
C24 C22 C23 57(3) 2_765 . ?
C23 C22 C21 93(4) 2_765 . ?
C24 C22 C21 175(5) 2_765 . ?
C23 C22 C21 117(2) . . ?
C23 C23 C22 100(10) 2_765 2_765 ?
C23 C23 C24 83(9) 2_765 2_765 ?
C22 C23 C24 144(10) 2_765 2_765 ?
C23 C23 C22 45(4) 2_765 . ?
C22 C23 C22 144(9) 2_765 . ?
C24 C23 C22 50(3) 2_765 . ?
C23 C23 C24 61(4) 2_765 . ?
C22 C23 C24 53(4) 2_765 . ?
C24 C23 C24 144(7) 2_765 . ?
C22 C23 C24 99(3) . . ?
C23 C23 C21 133(10) 2_765 2_765 ?
C22 C23 C21 55(3) 2_765 2_765 ?
C24 C23 C21 96(5) 2_765 2_765 ?
C22 C23 C21 144(6) . 2_765 ?
C24 C23 C21 108(4) . 2_765 ?
C22 C21 C23 32(2) . 2_765 ?

_diffrn_measured_fraction_theta_max 0.835
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 935070'
#######################################################################
#
#                 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_agtba-mt
#TrackingRef 'cif 8.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H83 Ag2 N O2 P4 S4'
_exptl_crystal_recrystallization_method Toluene
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Brown

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1750.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration ?

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

_cell_length_a                   10.3842(5)
_cell_length_b                   18.0770(10)
_cell_length_c                   23.1444(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.813(5)
_cell_angle_gamma                90.00
_cell_volume                     4252.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26033
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         29.29
_reflns_number_total             16336
_reflns_number_gt                13255
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.4244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.189(14)
_refine_ls_number_reflns         16336
_refine_ls_number_parameters     975
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.09591(3) 0.885373(18) 0.901733(13) 0.04135(8) Uani 1 1 d . . .
Ag2 Ag 0.68276(3) 0.187510(18) 0.531753(13) 0.04236(9) Uani 1 1 d . . .
P1 P -0.08842(10) 0.84977(6) 0.81399(4) 0.0349(2) Uani 1 1 d . . .
P2 P 0.07202(10) 0.88996(7) 1.00683(4) 0.0353(2) Uani 1 1 d . . .
S1 S 0.18177(12) 0.99791(7) 0.85614(5) 0.0508(3) Uani 1 1 d . . .
S2 S 0.22560(12) 0.76135(7) 0.88298(5) 0.0509(3) Uani 1 1 d . . .
P3 P 0.62092(11) 0.21230(6) 0.62742(5) 0.0406(3) Uani 1 1 d . . .
P4 P 0.55283(11) 0.23030(6) 0.43585(5) 0.0377(2) Uani 1 1 d . . .
S4 S 0.88635(13) 0.11787(8) 0.52719(6) 0.0658(4) Uani 1 1 d . . .
S3 S 0.50086(15) 0.70857(9) 0.91124(7) 0.0755(5) Uani 1 1 d . . .
O1 O 0.3975(3) 0.9903(2) 0.93727(15) 0.0610(9) Uani 1 1 d . . .
C41 C 0.0028(4) 0.8050(2) 1.02996(17) 0.0382(10) Uani 1 1 d . . .
C23 C -0.1164(4) 0.7508(2) 0.80662(17) 0.0387(10) Uani 1 1 d . . .
C11 C -0.0461(4) 0.8765(2) 0.74415(15) 0.0380(9) Uani 1 1 d . . .
N1 N 0.4384(4) 0.8375(3) 0.9361(2) 0.0600(12) Uani 1 1 d . . .
C8 C 0.3827(4) 0.7774(3) 0.91130(19) 0.0454(11) Uani 1 1 d . . .
C77 C 0.2741(4) 0.2438(3) 0.41507(18) 0.0462(11) Uani 1 1 d . . .
H78 H 0.2853 0.2947 0.4126 0.055 Uiso 1 1 calc R . .
C48 C 0.8884(5) -0.0242(3) 0.48413(19) 0.0478(11) Uani 1 1 d . . .
C16 C 0.0819(5) 0.8724(3) 0.73912(19) 0.0587(14) Uani 1 1 d . . .
H17 H 0.1450 0.8560 0.7711 0.070 Uiso 1 1 calc R . .
C60 C 0.4643(4) 0.1699(2) 0.63014(16) 0.0393(10) Uani 1 1 d . . .
C65 C 0.3608(4) 0.1786(3) 0.58168(16) 0.0434(10) Uani 1 1 d . . .
H66 H 0.3743 0.2063 0.5496 0.052 Uiso 1 1 calc R . .
C17 C -0.2548(4) 0.8859(3) 0.80704(15) 0.0380(9) Uani 1 1 d . . .
C69 C 0.9108(5) 0.1273(3) 0.7902(2) 0.0627(14) Uani 1 1 d . . .
H70 H 0.9712 0.1103 0.8228 0.075 Uiso 1 1 calc R . .
C84 C 0.6056(4) 0.2044(2) 0.36804(17) 0.0433(11) Uani 1 1 d . . .
C66 C 0.7340(4) 0.1792(3) 0.69316(17) 0.0421(10) Uani 1 1 d . . .
C72 C 0.3834(4) 0.1977(2) 0.42396(16) 0.0348(9) Uani 1 1 d . . .
C76 C 0.1507(5) 0.2153(3) 0.4099(2) 0.0568(13) Uani 1 1 d . . .
H77 H 0.0786 0.2470 0.4039 0.068 Uiso 1 1 calc R . .
C49 C 1.0234(5) -0.0219(3) 0.4909(2) 0.0528(12) Uani 1 1 d . . .
H50 H 1.0670 0.0232 0.4974 0.063 Uiso 1 1 calc R . .
C67 C 0.8244(5) 0.1248(3) 0.6870(2) 0.0499(12) Uani 1 1 d . . .
H68 H 0.8262 0.1056 0.6498 0.060 Uiso 1 1 calc R . .
C43 C -0.1382(5) 0.7375(3) 1.0812(2) 0.0597(14) Uani 1 1 d . . .
H44 H -0.2010 0.7372 1.1046 0.072 Uiso 1 1 calc R . .
C19 C -0.4909(4) 0.8732(3) 0.7885(2) 0.0599(14) Uani 1 1 d . . .
H20 H -0.5651 0.8432 0.7796 0.072 Uiso 1 1 calc R . .
O2 O 0.6872(4) 0.0435(2) 0.4679(3) 0.1129(19) Uani 1 1 d . . .
C29 C -0.0469(4) 0.9600(2) 1.01830(18) 0.0382(10) Uani 1 1 d . . .
C32 C -0.2398(5) 1.0602(3) 1.0308(2) 0.0659(15) Uani 1 1 d . . .
H33 H -0.3051 1.0935 1.0354 0.079 Uiso 1 1 calc R . .
C7 C 0.4705(5) 1.1353(3) 0.9278(3) 0.0658(15) Uani 1 1 d . . .
H7 H 0.4969 1.1124 0.9642 0.079 Uiso 1 1 calc R . .
C89 C 0.5198(4) 0.1844(3) 0.31723(18) 0.0559(12) Uani 1 1 d . . .
H90 H 0.4306 0.1801 0.3173 0.067 Uiso 1 1 calc R . .
C73 C 0.3620(5) 0.1227(3) 0.42746(19) 0.0501(12) Uani 1 1 d . . .
H74 H 0.4334 0.0904 0.4335 0.060 Uiso 1 1 calc R . .
C30 C -0.1542(5) 0.9714(3) 0.9727(2) 0.0532(12) Uani 1 1 d . . .
H31 H -0.1610 0.9454 0.9376 0.064 Uiso 1 1 calc R . .
C79 C 0.5346(5) 0.3679(2) 0.4821(2) 0.0527(12) Uani 1 1 d . . .
H80 H 0.5471 0.3424 0.5177 0.063 Uiso 1 1 calc R . .
C35 C 0.2122(4) 0.9086(2) 1.06699(18) 0.0432(11) Uani 1 1 d . . .
C20 C -0.5043(5) 0.9474(4) 0.7972(2) 0.0640(16) Uani 1 1 d . . .
H21 H -0.5876 0.9679 0.7940 0.077 Uiso 1 1 calc R . .
C63 C 0.2197(5) 0.1046(3) 0.6264(2) 0.0575(13) Uani 1 1 d . . .
H64 H 0.1385 0.0823 0.6253 0.069 Uiso 1 1 calc R . .
C47 C 0.8080(5) 0.0444(3) 0.4892(2) 0.0557(13) Uani 1 1 d . . .
C42 C -0.0911(4) 0.8039(3) 1.0650(2) 0.0499(12) Uani 1 1 d . . .
H43 H -0.1222 0.8481 1.0775 0.060 Uiso 1 1 calc R . .
C36 C 0.2227(4) 0.8820(3) 1.12383(17) 0.0505(11) Uani 1 1 d . . .
H37 H 0.1588 0.8498 1.1319 0.061 Uiso 1 1 calc R . .
C71 C 0.7332(5) 0.2058(3) 0.74920(19) 0.0540(13) Uani 1 1 d . . .
H72 H 0.6716 0.2412 0.7542 0.065 Uiso 1 1 calc R . .
C78 C 0.5360(4) 0.3298(2) 0.43084(17) 0.0389(10) Uani 1 1 d . . .
C3 C 0.3385(5) 1.1364(3) 0.8308(2) 0.0596(14) Uani 1 1 d . . .
H3 H 0.2754 1.1143 0.8016 0.072 Uiso 1 1 calc R . .
C61 C 0.4406(5) 0.1275(3) 0.67701(19) 0.0484(11) Uani 1 1 d . . .
H62 H 0.5069 0.1212 0.7103 0.058 Uiso 1 1 calc R . .
C14 C 0.0262(7) 0.9182(3) 0.6401(2) 0.0727(17) Uani 1 1 d . . .
H15 H 0.0507 0.9317 0.6051 0.087 Uiso 1 1 calc R . .
C46 C 0.0473(5) 0.7386(3) 1.0130(2) 0.0544(13) Uani 1 1 d . . .
H47 H 0.1117 0.7379 0.9903 0.065 Uiso 1 1 calc R . .
C2 C 0.3786(4) 1.1016(2) 0.8839(2) 0.0437(11) Uani 1 1 d . . .
C18 C -0.3678(4) 0.8427(3) 0.79283(19) 0.0488(11) Uani 1 1 d . . .
H19 H -0.3600 0.7924 0.7861 0.059 Uiso 1 1 calc R . .
C34 C -0.0375(5) 0.9999(3) 1.06895(19) 0.0499(11) Uani 1 1 d . . .
H35 H 0.0346 0.9932 1.0998 0.060 Uiso 1 1 calc R . .
C64 C 0.2391(5) 0.1473(3) 0.5799(2) 0.0513(12) Uani 1 1 d . . .
H65 H 0.1709 0.1551 0.5475 0.062 Uiso 1 1 calc R . .
C22 C -0.2706(5) 0.9600(3) 0.8161(2) 0.0533(12) Uani 1 1 d . . .
H23 H -0.1966 0.9901 0.8260 0.064 Uiso 1 1 calc R . .
C54 C 0.6011(5) 0.3098(3) 0.64493(17) 0.0467(12) Uani 1 1 d . . .
C83 C 0.5187(5) 0.3685(3) 0.3780(2) 0.0574(13) Uani 1 1 d . . .
H84 H 0.5184 0.3434 0.3429 0.069 Uiso 1 1 calc R . .
C28 C -0.1312(5) 0.7121(3) 0.8563(2) 0.0523(12) Uani 1 1 d . . .
H29 H -0.1173 0.7361 0.8926 0.063 Uiso 1 1 calc R . .
C53 C 0.8253(6) -0.0907(3) 0.4747(2) 0.0719(16) Uani 1 1 d . . .
H54 H 0.7341 -0.0928 0.4692 0.086 Uiso 1 1 calc R . .
C75 C 0.1316(5) 0.1409(3) 0.4134(2) 0.0568(13) Uani 1 1 d . . .
H76 H 0.0473 0.1217 0.4098 0.068 Uiso 1 1 calc R . .
C1 C 0.3288(4) 1.0271(2) 0.89761(19) 0.0423(10) Uani 1 1 d . . .
C50 C 1.0945(6) -0.0857(4) 0.4880(2) 0.0710(16) Uani 1 1 d . . .
H51 H 1.1853 -0.0837 0.4917 0.085 Uiso 1 1 calc R . .
C70 C 0.8218(6) 0.1805(3) 0.7972(2) 0.0689(15) Uani 1 1 d . . .
H71 H 0.8214 0.1995 0.8345 0.083 Uiso 1 1 calc R . .
C44 C -0.0940(5) 0.6728(3) 1.0633(2) 0.0629(14) Uani 1 1 d . . .
H45 H -0.1263 0.6282 1.0745 0.075 Uiso 1 1 calc R . .
C45 C -0.0029(5) 0.6730(3) 1.0292(2) 0.0631(14) Uani 1 1 d . . .
H46 H 0.0264 0.6284 1.0165 0.076 Uiso 1 1 calc R . .
C74 C 0.2382(5) 0.0951(3) 0.4222(2) 0.0593(13) Uani 1 1 d . . .
H75 H 0.2261 0.0443 0.4246 0.071 Uiso 1 1 calc R . .
C68 C 0.9116(5) 0.0993(3) 0.7360(2) 0.0604(13) Uani 1 1 d . . .
H69 H 0.9716 0.0624 0.7318 0.072 Uiso 1 1 calc R . .
C31 C -0.2513(5) 1.0211(3) 0.9791(3) 0.0715(16) Uani 1 1 d . . .
H32 H -0.3239 1.0281 0.9485 0.086 Uiso 1 1 calc R . .
C12 C -0.1374(5) 0.9027(3) 0.69635(18) 0.0526(12) Uani 1 1 d . . .
H13 H -0.2254 0.9060 0.6989 0.063 Uiso 1 1 calc R . .
C62 C 0.3206(5) 0.0948(3) 0.6746(2) 0.0632(14) Uani 1 1 d . . .
H63 H 0.3070 0.0657 0.7060 0.076 Uiso 1 1 calc R . .
C25 C -0.1608(6) 0.6387(3) 0.7520(3) 0.0721(16) Uani 1 1 d . . .
H26 H -0.1686 0.6133 0.7165 0.087 Uiso 1 1 calc R . .
C26 C -0.1801(6) 0.6015(3) 0.8005(3) 0.0747(17) Uani 1 1 d . . .
H27 H -0.2025 0.5516 0.7981 0.090 Uiso 1 1 calc R . .
C24 C -0.1302(5) 0.7122(3) 0.7536(2) 0.0515(12) Uani 1 1 d . . .
H25 H -0.1188 0.7364 0.7196 0.062 Uiso 1 1 calc R . .
C82 C 0.5020(7) 0.4440(3) 0.3777(3) 0.0803(19) Uani 1 1 d . . .
H83 H 0.4927 0.4701 0.3424 0.096 Uiso 1 1 calc R . .
C13 C -0.1000(7) 0.9239(3) 0.6449(2) 0.0692(16) Uani 1 1 d . . .
H14 H -0.1624 0.9422 0.6135 0.083 Uiso 1 1 calc R . .
C87 C 0.6950(7) 0.1753(4) 0.2656(2) 0.0810(19) Uani 1 1 d . . .
H88 H 0.7252 0.1655 0.2312 0.097 Uiso 1 1 calc R . .
C81 C 0.4989(6) 0.4810(3) 0.4293(3) 0.0823(18) Uani 1 1 d . . .
H82 H 0.4858 0.5320 0.4286 0.099 Uiso 1 1 calc R . .
C15 C 0.1204(6) 0.8922(4) 0.6871(2) 0.0766(17) Uani 1 1 d . . .
H16 H 0.2079 0.8882 0.6839 0.092 Uiso 1 1 calc R . .
C57 C 0.5853(9) 0.4587(3) 0.6693(3) 0.089(2) Uani 1 1 d . . .
H58 H 0.5800 0.5089 0.6774 0.107 Uiso 1 1 calc R . .
C21 C -0.3952(6) 0.9912(3) 0.8108(2) 0.0665(15) Uani 1 1 d . . .
H22 H -0.4040 1.0418 0.8165 0.080 Uiso 1 1 calc R . .
C85 C 0.7377(5) 0.2074(3) 0.3671(2) 0.0643(15) Uani 1 1 d . . .
H86 H 0.7983 0.2181 0.4016 0.077 Uiso 1 1 calc R . .
C5 C 0.4857(9) 1.2361(4) 0.8642(5) 0.110(3) Uani 1 1 d . . .
H5 H 0.5241 1.2808 0.8571 0.132 Uiso 1 1 calc R . .
C52 C 0.8963(8) -0.1550(4) 0.4734(3) 0.092(2) Uani 1 1 d . . .
H53 H 0.8528 -0.2002 0.4682 0.111 Uiso 1 1 calc R . .
C80 C 0.5148(6) 0.4437(3) 0.4815(3) 0.0728(16) Uani 1 1 d . . .
H81 H 0.5125 0.4688 0.5163 0.087 Uiso 1 1 calc R . .
C88 C 0.5642(6) 0.1705(3) 0.2659(2) 0.0740(17) Uani 1 1 d . . .
H89 H 0.5047 0.1578 0.2315 0.089 Uiso 1 1 calc R . .
C59 C 0.7098(6) 0.3545(3) 0.6497(2) 0.0687(16) Uani 1 1 d . . .
H60 H 0.7892 0.3349 0.6443 0.082 Uiso 1 1 calc R . .
C27 C -0.1662(6) 0.6386(3) 0.8529(3) 0.0730(17) Uani 1 1 d . . .
H28 H -0.1804 0.6140 0.8863 0.088 Uiso 1 1 calc R . .
C86 C 0.7806(6) 0.1946(4) 0.3156(2) 0.0816(17) Uani 1 1 d . . .
H87 H 0.8696 0.1993 0.3151 0.098 Uiso 1 1 calc R . .
C55 C 0.4848(6) 0.3401(3) 0.6523(2) 0.0682(15) Uani 1 1 d . . .
H56 H 0.4105 0.3105 0.6495 0.082 Uiso 1 1 calc R . .
C6 C 0.5229(6) 1.2030(4) 0.9175(4) 0.096(2) Uani 1 1 d . . .
H6 H 0.5839 1.2259 0.9471 0.115 Uiso 1 1 calc R . .
C37 C 0.3264(6) 0.9023(3) 1.1690(2) 0.0692(16) Uani 1 1 d . . .
H38 H 0.3309 0.8845 1.2071 0.083 Uiso 1 1 calc R . .
C4 C 0.3912(8) 1.2045(3) 0.8200(3) 0.088(2) Uani 1 1 d . . .
H4 H 0.3638 1.2283 0.7840 0.106 Uiso 1 1 calc R . .
C51 C 1.0294(8) -0.1528(4) 0.4797(3) 0.086(2) Uani 1 1 d . . .
H52 H 1.0765 -0.1964 0.4783 0.104 Uiso 1 1 calc R . .
C58 C 0.7008(8) 0.4288(3) 0.6626(3) 0.090(2) Uani 1 1 d . . .
H59 H 0.7752 0.4586 0.6669 0.108 Uiso 1 1 calc R . .
C40 C 0.3085(5) 0.9547(3) 1.0572(2) 0.0740(17) Uani 1 1 d . . .
H41 H 0.3050 0.9729 1.0193 0.089 Uiso 1 1 calc R . .
C56 C 0.4782(8) 0.4155(4) 0.6640(3) 0.093(2) Uani 1 1 d . . .
H57 H 0.3986 0.4362 0.6682 0.112 Uiso 1 1 calc R . .
C33 C -0.1342(6) 1.0504(3) 1.0749(2) 0.0648(15) Uani 1 1 d . . .
H34 H -0.1264 1.0776 1.1096 0.078 Uiso 1 1 calc R . .
C39 C 0.4117(6) 0.9752(4) 1.1021(3) 0.101(2) Uani 1 1 d . . .
H40 H 0.4753 1.0079 1.0943 0.121 Uiso 1 1 calc R . .
C38 C 0.4209(6) 0.9481(4) 1.1573(3) 0.0851(19) Uani 1 1 d . . .
H39 H 0.4919 0.9609 1.1872 0.102 Uiso 1 1 calc R . .
C10 C 0.6309(6) 0.7665(5) 0.9495(3) 0.109(2) Uani 1 1 d . . .
H11A H 0.6685 0.7452 0.9877 0.130 Uiso 1 1 calc R . .
H11B H 0.6998 0.7704 0.9270 0.130 Uiso 1 1 calc R . .
C9 C 0.5777(6) 0.8389(4) 0.9571(3) 0.101(2) Uani 1 1 d . . .
H10A H 0.5979 0.8525 0.9985 0.121 Uiso 1 1 calc R . .
H10B H 0.6170 0.8753 0.9352 0.121 Uiso 1 1 calc R . .
C90 C 0.0977(7) 0.3488(4) 0.7130(3) 0.122(3) Uani 1 1 d G . .
C91 C 0.1030(6) 0.4099(5) 0.6771(2) 0.134(3) Uani 1 1 d G . .
H91 H 0.0948 0.4037 0.6366 0.160 Uiso 1 1 calc R . .
C92 C 0.1206(7) 0.4803(4) 0.7017(4) 0.151(4) Uani 1 1 d G . .
H92 H 0.1242 0.5211 0.6776 0.181 Uiso 1 1 calc R . .
C95 C 0.1329(9) 0.4896(5) 0.7622(4) 0.240(8) Uani 1 1 d G . .
H95 H 0.1447 0.5367 0.7786 0.289 Uiso 1 1 calc R . .
C93 C 0.1276(11) 0.4285(6) 0.7981(3) 0.45(2) Uani 1 1 d G . .
H93 H 0.1359 0.4348 0.8386 0.540 Uiso 1 1 calc R . .
C94 C 0.1100(10) 0.3582(5) 0.7735(3) 0.257(9) Uani 1 1 d G . .
H94 H 0.1065 0.3173 0.7976 0.308 Uiso 1 1 calc R . .
C96 C 0.0850(10) 0.2770(5) 0.6915(5) 0.184(5) Uani 1 1 d . . .
H96A H 0.0865 0.2432 0.7235 0.276 Uiso 1 1 calc R . .
H96B H 0.1565 0.2661 0.6723 0.276 Uiso 1 1 calc R . .
H96C H 0.0032 0.2722 0.6636 0.276 Uiso 1 1 calc R . .
H1 H 0.403(5) 0.876(3) 0.937(2) 0.056(16) Uiso 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
Ag1 P2 2.4963(9) . ?
Ag1 S1 2.5363(12) . ?
Ag1 P1 2.5711(11) . ?
Ag1 S2 2.6959(12) . ?
Ag2 P3 2.4693(11) . ?
Ag2 P4 2.4738(11) . ?
Ag2 S4 2.4812(13) . ?
P1 C23 1.814(5) . ?
P1 C17 1.823(4) . ?
P1 C11 1.825(4) . ?
P2 C41 1.822(4) . ?
P2 C29 1.825(4) . ?
P2 C35 1.828(4) . ?
S1 C1 1.712(5) . ?
S2 C8 1.654(5) . ?
P3 C60 1.811(4) . ?
P3 C66 1.823(4) . ?
P3 C54 1.829(5) . ?
P4 C78 1.808(4) . ?
P4 C72 1.822(4) . ?
P4 C84 1.826(4) . ?
S4 C47 1.705(6) . ?
S3 C8 1.748(4) . ?
S3 C10 1.792(8) . ?
O1 C1 1.236(5) . ?
C41 C46 1.372(6) . ?
C41 C42 1.390(6) . ?
C23 C28 1.382(6) . ?
C23 C24 1.392(6) . ?
C11 C16 1.360(6) . ?
C11 C12 1.385(6) . ?
N1 C8 1.307(6) . ?
N1 C9 1.428(7) . ?
N1 H1 0.79(5) . ?
C77 C76 1.365(6) . ?
C77 C72 1.390(6) . ?
C77 H78 0.9300 . ?
C48 C53 1.367(7) . ?
C48 C49 1.379(6) . ?
C48 C47 1.512(7) . ?
C16 C15 1.391(6) . ?
C16 H17 0.9300 . ?
C60 C61 1.390(6) . ?
C60 C65 1.394(5) . ?
C65 C64 1.377(6) . ?
C65 H66 0.9300 . ?
C17 C22 1.371(7) . ?
C17 C18 1.392(6) . ?
C69 C68 1.355(7) . ?
C69 C70 1.367(7) . ?
C69 H70 0.9300 . ?
C84 C89 1.371(6) . ?
C84 C85 1.376(6) . ?
C66 C71 1.385(6) . ?
C66 C67 1.387(6) . ?
C72 C73 1.379(6) . ?
C76 C75 1.364(7) . ?
C76 H77 0.9300 . ?
C49 C50 1.379(7) . ?
C49 H50 0.9300 . ?
C67 C68 1.378(6) . ?
C67 H68 0.9300 . ?
C43 C44 1.351(7) . ?
C43 C42 1.377(6) . ?
C43 H44 0.9300 . ?
C19 C20 1.368(7) . ?
C19 C18 1.376(6) . ?
C19 H20 0.9300 . ?
O2 C47 1.251(6) . ?
C29 C34 1.363(6) . ?
C29 C30 1.384(6) . ?
C32 C33 1.348(7) . ?
C32 C31 1.374(7) . ?
C32 H33 0.9300 . ?
C7 C6 1.379(8) . ?
C7 C2 1.384(7) . ?
C7 H7 0.9300 . ?
C89 C88 1.383(6) . ?
C89 H90 0.9300 . ?
C73 C74 1.361(7) . ?
C73 H74 0.9300 . ?
C30 C31 1.379(6) . ?
C30 H31 0.9300 . ?
C79 C78 1.374(6) . ?
C79 C80 1.385(7) . ?
C79 H80 0.9300 . ?
C35 C40 1.356(6) . ?
C35 C36 1.384(6) . ?
C20 C21 1.366(8) . ?
C20 H21 0.9300 . ?
C63 C64 1.373(6) . ?
C63 C62 1.377(7) . ?
C63 H64 0.9300 . ?
C42 H43 0.9300 . ?
C36 C37 1.388(7) . ?
C36 H37 0.9300 . ?
C71 C70 1.367(6) . ?
C71 H72 0.9300 . ?
C78 C83 1.389(6) . ?
C3 C2 1.368(6) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C61 C62 1.370(7) . ?
C61 H62 0.9300 . ?
C14 C13 1.341(8) . ?
C14 C15 1.387(8) . ?
C14 H15 0.9300 . ?
C46 C45 1.378(7) . ?
C46 H47 0.9300 . ?
C2 C1 1.500(6) . ?
C18 H19 0.9300 . ?
C34 C33 1.385(7) . ?
C34 H35 0.9300 . ?
C64 H65 0.9300 . ?
C22 C21 1.394(7) . ?
C22 H23 0.9300 . ?
C54 C55 1.368(7) . ?
C54 C59 1.374(7) . ?
C83 C82 1.377(7) . ?
C83 H84 0.9300 . ?
C28 C27 1.376(7) . ?
C28 H29 0.9300 . ?
C53 C52 1.380(8) . ?
C53 H54 0.9300 . ?
C75 C74 1.364(7) . ?
C75 H76 0.9300 . ?
C50 C51 1.383(9) . ?
C50 H51 0.9300 . ?
C70 H71 0.9300 . ?
C44 C45 1.352(7) . ?
C44 H45 0.9300 . ?
C45 H46 0.9300 . ?
C74 H75 0.9300 . ?
C68 H69 0.9300 . ?
C31 H32 0.9300 . ?
C12 C13 1.381(6) . ?
C12 H13 0.9300 . ?
C62 H63 0.9300 . ?
C25 C26 1.359(8) . ?
C25 C24 1.365(7) . ?
C25 H26 0.9300 . ?
C26 C27 1.367(8) . ?
C26 H27 0.9300 . ?
C24 H25 0.9300 . ?
C82 C81 1.375(8) . ?
C82 H83 0.9300 . ?
C13 H14 0.9300 . ?
C87 C86 1.352(8) . ?
C87 C88 1.363(8) . ?
C87 H88 0.9300 . ?
C81 C80 1.364(8) . ?
C81 H82 0.9300 . ?
C15 H16 0.9300 . ?
C57 C56 1.344(9) . ?
C57 C58 1.353(9) . ?
C57 H58 0.9300 . ?
C21 H22 0.9300 . ?
C85 C86 1.377(6) . ?
C85 H86 0.9300 . ?
C5 C6 1.353(10) . ?
C5 C4 1.387(10) . ?
C5 H5 0.9300 . ?
C52 C51 1.360(9) . ?
C52 H53 0.9300 . ?
C80 H81 0.9300 . ?
C88 H89 0.9300 . ?
C59 C58 1.383(8) . ?
C59 H60 0.9300 . ?
C27 H28 0.9300 . ?
C86 H87 0.9300 . ?
C55 C56 1.395(8) . ?
C55 H56 0.9300 . ?
C6 H6 0.9300 . ?
C37 C38 1.352(8) . ?
C37 H38 0.9300 . ?
C4 H4 0.9300 . ?
C51 H52 0.9300 . ?
C58 H59 0.9300 . ?
C40 C39 1.383(8) . ?
C40 H41 0.9300 . ?
C56 H57 0.9300 . ?
C33 H34 0.9300 . ?
C39 C38 1.355(9) . ?
C39 H40 0.9300 . ?
C38 H39 0.9300 . ?
C10 C9 1.445(9) . ?
C10 H11A 0.9700 . ?
C10 H11B 0.9700 . ?
C9 H10A 0.9700 . ?
C9 H10B 0.9700 . ?
C90 C96 1.387(10) . ?
C90 C91 1.3900 . ?
C90 C94 1.3900 . ?
C91 C92 1.3900 . ?
C91 H91 0.9300 . ?
C92 C95 1.3900 . ?
C92 H92 0.9300 . ?
C95 C93 1.3900 . ?
C95 H95 0.9300 . ?
C93 C94 1.3900 . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?

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
P2 Ag1 S1 119.49(4) . . ?
P2 Ag1 P1 124.86(3) . . ?
S1 Ag1 P1 98.07(4) . . ?
P2 Ag1 S2 109.70(4) . . ?
S1 Ag1 S2 111.74(4) . . ?
P1 Ag1 S2 88.88(4) . . ?
P3 Ag2 P4 123.61(4) . . ?
P3 Ag2 S4 120.70(4) . . ?
P4 Ag2 S4 115.68(4) . . ?
C23 P1 C17 102.4(2) . . ?
C23 P1 C11 103.94(19) . . ?
C17 P1 C11 102.88(18) . . ?
C23 P1 Ag1 113.57(14) . . ?
C17 P1 Ag1 121.24(14) . . ?
C11 P1 Ag1 110.96(14) . . ?
C41 P2 C29 102.85(18) . . ?
C41 P2 C35 103.43(19) . . ?
C29 P2 C35 102.60(19) . . ?
C41 P2 Ag1 112.47(14) . . ?
C29 P2 Ag1 111.71(14) . . ?
C35 P2 Ag1 121.73(13) . . ?
C1 S1 Ag1 111.28(16) . . ?
C8 S2 Ag1 105.95(17) . . ?
C60 P3 C66 105.17(19) . . ?
C60 P3 C54 104.9(2) . . ?
C66 P3 C54 102.4(2) . . ?
C60 P3 Ag2 110.77(13) . . ?
C66 P3 Ag2 116.57(14) . . ?
C54 P3 Ag2 115.79(14) . . ?
C78 P4 C72 103.57(19) . . ?
C78 P4 C84 104.00(19) . . ?
C72 P4 C84 103.75(19) . . ?
C78 P4 Ag2 113.35(14) . . ?
C72 P4 Ag2 111.51(12) . . ?
C84 P4 Ag2 119.10(14) . . ?
C47 S4 Ag2 95.54(17) . . ?
C8 S3 C10 92.4(3) . . ?
C46 C41 C42 118.2(4) . . ?
C46 C41 P2 118.5(3) . . ?
C42 C41 P2 123.3(3) . . ?
C28 C23 C24 118.0(4) . . ?
C28 C23 P1 117.6(3) . . ?
C24 C23 P1 124.2(3) . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 P1 118.6(3) . . ?
C12 C11 P1 123.2(3) . . ?
C8 N1 C9 119.4(5) . . ?
C8 N1 H1 126(4) . . ?
C9 N1 H1 115(4) . . ?
N1 C8 S2 129.2(4) . . ?
N1 C8 S3 110.1(4) . . ?
S2 C8 S3 120.7(3) . . ?
C76 C77 C72 120.7(4) . . ?
C76 C77 H78 119.7 . . ?
C72 C77 H78 119.7 . . ?
C53 C48 C49 119.2(5) . . ?
C53 C48 C47 118.7(5) . . ?
C49 C48 C47 122.1(4) . . ?
C11 C16 C15 121.2(5) . . ?
C11 C16 H17 119.4 . . ?
C15 C16 H17 119.4 . . ?
C61 C60 C65 117.3(4) . . ?
C61 C60 P3 124.3(3) . . ?
C65 C60 P3 118.3(3) . . ?
C64 C65 C60 122.0(4) . . ?
C64 C65 H66 119.0 . . ?
C60 C65 H66 119.0 . . ?
C22 C17 C18 117.6(4) . . ?
C22 C17 P1 118.5(4) . . ?
C18 C17 P1 123.9(4) . . ?
C68 C69 C70 120.4(4) . . ?
C68 C69 H70 119.8 . . ?
C70 C69 H70 119.8 . . ?
C89 C84 C85 118.2(4) . . ?
C89 C84 P4 123.2(3) . . ?
C85 C84 P4 118.6(3) . . ?
C71 C66 C67 118.5(4) . . ?
C71 C66 P3 122.8(3) . . ?
C67 C66 P3 118.7(3) . . ?
C73 C72 C77 117.6(4) . . ?
C73 C72 P4 118.1(3) . . ?
C77 C72 P4 124.2(3) . . ?
C75 C76 C77 120.8(5) . . ?
C75 C76 H77 119.6 . . ?
C77 C76 H77 119.6 . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 H50 119.6 . . ?
C48 C49 H50 119.6 . . ?
C68 C67 C66 119.7(4) . . ?
C68 C67 H68 120.1 . . ?
C66 C67 H68 120.1 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H44 119.6 . . ?
C42 C43 H44 119.6 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H20 119.9 . . ?
C18 C19 H20 119.9 . . ?
C34 C29 C30 118.7(4) . . ?
C34 C29 P2 124.1(4) . . ?
C30 C29 P2 117.1(3) . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H33 119.8 . . ?
C31 C32 H33 119.8 . . ?
C6 C7 C2 120.1(6) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C84 C89 C88 120.8(5) . . ?
C84 C89 H90 119.6 . . ?
C88 C89 H90 119.6 . . ?
C74 C73 C72 121.1(5) . . ?
C74 C73 H74 119.5 . . ?
C72 C73 H74 119.5 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H31 119.7 . . ?
C29 C30 H31 119.7 . . ?
C78 C79 C80 121.0(5) . . ?
C78 C79 H80 119.5 . . ?
C80 C79 H80 119.5 . . ?
C40 C35 C36 117.1(4) . . ?
C40 C35 P2 119.0(4) . . ?
C36 C35 P2 123.7(3) . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H21 120.0 . . ?
C19 C20 H21 120.0 . . ?
C64 C63 C62 119.9(5) . . ?
C64 C63 H64 120.1 . . ?
C62 C63 H64 120.1 . . ?
O2 C47 C48 119.0(5) . . ?
O2 C47 S4 123.2(4) . . ?
C48 C47 S4 117.8(4) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H43 120.0 . . ?
C41 C42 H43 120.0 . . ?
C35 C36 C37 121.5(5) . . ?
C35 C36 H37 119.3 . . ?
C37 C36 H37 119.3 . . ?
C70 C71 C66 120.9(4) . . ?
C70 C71 H72 119.6 . . ?
C66 C71 H72 119.6 . . ?
C79 C78 C83 119.0(4) . . ?
C79 C78 P4 117.5(3) . . ?
C83 C78 P4 123.4(3) . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C62 C61 C60 120.7(4) . . ?
C62 C61 H62 119.6 . . ?
C60 C61 H62 119.6 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H15 119.8 . . ?
C15 C14 H15 119.8 . . ?
C41 C46 C45 120.4(4) . . ?
C41 C46 H47 119.8 . . ?
C45 C46 H47 119.8 . . ?
C3 C2 C7 119.6(5) . . ?
C3 C2 C1 123.3(4) . . ?
C7 C2 C1 117.1(4) . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H19 119.4 . . ?
C17 C18 H19 119.4 . . ?
C29 C34 C33 120.6(4) . . ?
C29 C34 H35 119.7 . . ?
C33 C34 H35 119.7 . . ?
C63 C64 C65 119.2(4) . . ?
C63 C64 H65 120.4 . . ?
C65 C64 H65 120.4 . . ?
C17 C22 C21 121.3(5) . . ?
C17 C22 H23 119.3 . . ?
C21 C22 H23 119.3 . . ?
C55 C54 C59 119.1(5) . . ?
C55 C54 P3 123.7(4) . . ?
C59 C54 P3 117.2(4) . . ?
C82 C83 C78 119.8(5) . . ?
C82 C83 H84 120.1 . . ?
C78 C83 H84 120.1 . . ?
C27 C28 C23 120.9(5) . . ?
C27 C28 H29 119.5 . . ?
C23 C28 H29 119.5 . . ?
C48 C53 C52 120.2(6) . . ?
C48 C53 H54 119.9 . . ?
C52 C53 H54 119.9 . . ?
C74 C75 C76 119.0(5) . . ?
C74 C75 H76 120.5 . . ?
C76 C75 H76 120.5 . . ?
O1 C1 C2 118.0(4) . . ?
O1 C1 S1 124.3(4) . . ?
C2 C1 S1 117.7(4) . . ?
C49 C50 C51 119.3(6) . . ?
C49 C50 H51 120.3 . . ?
C51 C50 H51 120.3 . . ?
C69 C70 C71 119.8(4) . . ?
C69 C70 H71 120.1 . . ?
C71 C70 H71 120.1 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H45 120.1 . . ?
C45 C44 H45 120.1 . . ?
C44 C45 C46 120.8(5) . . ?
C44 C45 H46 119.6 . . ?
C46 C45 H46 119.6 . . ?
C73 C74 C75 120.9(5) . . ?
C73 C74 H75 119.6 . . ?
C75 C74 H75 119.6 . . ?
C69 C68 C67 120.7(5) . . ?
C69 C68 H69 119.7 . . ?
C67 C68 H69 119.7 . . ?
C32 C31 C30 119.4(5) . . ?
C32 C31 H32 120.3 . . ?
C30 C31 H32 120.3 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H13 119.5 . . ?
C11 C12 H13 119.5 . . ?
C61 C62 C63 120.8(5) . . ?
C61 C62 H63 119.6 . . ?
C63 C62 H63 119.6 . . ?
C26 C25 C24 122.1(5) . . ?
C26 C25 H26 118.9 . . ?
C24 C25 H26 118.9 . . ?
C25 C26 C27 118.9(5) . . ?
C25 C26 H27 120.6 . . ?
C27 C26 H27 120.6 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H25 120.2 . . ?
C23 C24 H25 120.2 . . ?
C81 C82 C83 120.2(5) . . ?
C81 C82 H83 119.9 . . ?
C83 C82 H83 119.9 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H14 120.0 . . ?
C12 C13 H14 120.0 . . ?
C86 C87 C88 119.6(5) . . ?
C86 C87 H88 120.2 . . ?
C88 C87 H88 120.2 . . ?
C80 C81 C82 120.5(5) . . ?
C80 C81 H82 119.7 . . ?
C82 C81 H82 119.7 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H16 120.5 . . ?
C16 C15 H16 120.5 . . ?
C56 C57 C58 119.6(6) . . ?
C56 C57 H58 120.2 . . ?
C58 C57 H58 120.2 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H22 120.1 . . ?
C22 C21 H22 120.1 . . ?
C86 C85 C84 120.5(5) . . ?
C86 C85 H86 119.8 . . ?
C84 C85 H86 119.8 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C51 C52 C53 120.6(7) . . ?
C51 C52 H53 119.7 . . ?
C53 C52 H53 119.7 . . ?
C81 C80 C79 119.3(5) . . ?
C81 C80 H81 120.3 . . ?
C79 C80 H81 120.3 . . ?
C87 C88 C89 120.0(5) . . ?
C87 C88 H89 120.0 . . ?
C89 C88 H89 120.0 . . ?
C54 C59 C58 119.9(6) . . ?
C54 C59 H60 120.1 . . ?
C58 C59 H60 120.1 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H28 119.8 . . ?
C28 C27 H28 119.8 . . ?
C87 C86 C85 120.8(5) . . ?
C87 C86 H87 119.6 . . ?
C85 C86 H87 119.6 . . ?
C54 C55 C56 119.7(6) . . ?
C54 C55 H56 120.2 . . ?
C56 C55 H56 120.2 . . ?
C5 C6 C7 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H38 120.2 . . ?
C36 C37 H38 120.2 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C52 C51 C50 119.8(6) . . ?
C52 C51 H52 120.1 . . ?
C50 C51 H52 120.1 . . ?
C57 C58 C59 120.9(7) . . ?
C57 C58 H59 119.6 . . ?
C59 C58 H59 119.6 . . ?
C35 C40 C39 121.6(5) . . ?
C35 C40 H41 119.2 . . ?
C39 C40 H41 119.2 . . ?
C57 C56 C55 120.9(7) . . ?
C57 C56 H57 119.6 . . ?
C55 C56 H57 119.6 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H34 119.9 . . ?
C34 C33 H34 119.9 . . ?
C38 C39 C40 120.4(6) . . ?
C38 C39 H40 119.8 . . ?
C40 C39 H40 119.8 . . ?
C37 C38 C39 119.8(6) . . ?
C37 C38 H39 120.1 . . ?
C39 C38 H39 120.1 . . ?
C9 C10 S3 108.7(5) . . ?
C9 C10 H11A 109.9 . . ?
S3 C10 H11A 109.9 . . ?
C9 C10 H11B 109.9 . . ?
S3 C10 H11B 109.9 . . ?
H11A C10 H11B 108.3 . . ?
N1 C9 C10 109.2(6) . . ?
N1 C9 H10A 109.8 . . ?
C10 C9 H10A 109.8 . . ?
N1 C9 H10B 109.8 . . ?
C10 C9 H10B 109.8 . . ?
H10A C9 H10B 108.3 . . ?
C96 C90 C91 122.7(7) . . ?
C96 C90 C94 117.3(8) . . ?
C91 C90 C94 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C95 C92 C91 120.0 . . ?
C95 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C95 C93 120.0 . . ?
C92 C95 H95 120.0 . . ?
C93 C95 H95 120.0 . . ?
C94 C93 C95 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C93 H93 120.0 . . ?
C93 C94 C90 120.0 . . ?
C93 C94 H94 120.0 . . ?
C90 C94 H94 120.0 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
P2 Ag1 P1 C23 -78.49(15) . . . . ?
S1 Ag1 P1 C23 146.71(14) . . . . ?
S2 Ag1 P1 C23 34.91(14) . . . . ?
P2 Ag1 P1 C17 44.09(18) . . . . ?
S1 Ag1 P1 C17 -90.71(17) . . . . ?
S2 Ag1 P1 C17 157.49(17) . . . . ?
P2 Ag1 P1 C11 164.86(15) . . . . ?
S1 Ag1 P1 C11 30.06(16) . . . . ?
S2 Ag1 P1 C11 -81.74(15) . . . . ?
S1 Ag1 P2 C41 177.69(15) . . . . ?
P1 Ag1 P2 C41 51.50(16) . . . . ?
S2 Ag1 P2 C41 -51.44(15) . . . . ?
S1 Ag1 P2 C29 62.62(15) . . . . ?
P1 Ag1 P2 C29 -63.57(16) . . . . ?
S2 Ag1 P2 C29 -166.51(15) . . . . ?
S1 Ag1 P2 C35 -58.87(18) . . . . ?
P1 Ag1 P2 C35 174.95(17) . . . . ?
S2 Ag1 P2 C35 72.01(18) . . . . ?
P2 Ag1 S1 C1 53.70(16) . . . . ?
P1 Ag1 S1 C1 -168.29(15) . . . . ?
S2 Ag1 S1 C1 -76.27(16) . . . . ?
P2 Ag1 S2 C8 -77.38(15) . . . . ?
S1 Ag1 S2 C8 57.50(16) . . . . ?
P1 Ag1 S2 C8 155.74(15) . . . . ?
P4 Ag2 P3 C60 62.34(15) . . . . ?
S4 Ag2 P3 C60 -118.59(15) . . . . ?
P4 Ag2 P3 C66 -177.48(17) . . . . ?
S4 Ag2 P3 C66 1.59(18) . . . . ?
P4 Ag2 P3 C54 -56.98(18) . . . . ?
S4 Ag2 P3 C54 122.09(18) . . . . ?
P3 Ag2 P4 C78 60.04(15) . . . . ?
S4 Ag2 P4 C78 -119.07(15) . . . . ?
P3 Ag2 P4 C72 -56.38(16) . . . . ?
S4 Ag2 P4 C72 124.51(15) . . . . ?
P3 Ag2 P4 C84 -177.15(17) . . . . ?
S4 Ag2 P4 C84 3.74(18) . . . . ?
P3 Ag2 S4 C47 115.65(16) . . . . ?
P4 Ag2 S4 C47 -65.21(17) . . . . ?
C29 P2 C41 C46 163.0(4) . . . . ?
C35 P2 C41 C46 -90.4(4) . . . . ?
Ag1 P2 C41 C46 42.7(4) . . . . ?
C29 P2 C41 C42 -18.3(4) . . . . ?
C35 P2 C41 C42 88.2(4) . . . . ?
Ag1 P2 C41 C42 -138.6(3) . . . . ?
C17 P1 C23 C28 -82.7(4) . . . . ?
C11 P1 C23 C28 170.4(3) . . . . ?
Ag1 P1 C23 C28 49.8(4) . . . . ?
C17 P1 C23 C24 94.0(4) . . . . ?
C11 P1 C23 C24 -12.9(4) . . . . ?
Ag1 P1 C23 C24 -133.5(3) . . . . ?
C23 P1 C11 C16 -87.5(4) . . . . ?
C17 P1 C11 C16 166.0(4) . . . . ?
Ag1 P1 C11 C16 34.9(4) . . . . ?
C23 P1 C11 C12 94.2(4) . . . . ?
C17 P1 C11 C12 -12.3(4) . . . . ?
Ag1 P1 C11 C12 -143.4(4) . . . . ?
C9 N1 C8 S2 -179.4(5) . . . . ?
C9 N1 C8 S3 1.0(6) . . . . ?
Ag1 S2 C8 N1 -2.4(5) . . . . ?
Ag1 S2 C8 S3 177.2(2) . . . . ?
C10 S3 C8 N1 1.7(4) . . . . ?
C10 S3 C8 S2 -177.9(3) . . . . ?
C12 C11 C16 C15 -1.4(8) . . . . ?
P1 C11 C16 C15 -179.8(4) . . . . ?
C66 P3 C60 C61 5.5(4) . . . . ?
C54 P3 C60 C61 -102.1(4) . . . . ?
Ag2 P3 C60 C61 132.3(3) . . . . ?
C66 P3 C60 C65 -173.0(3) . . . . ?
C54 P3 C60 C65 79.5(4) . . . . ?
Ag2 P3 C60 C65 -46.2(4) . . . . ?
C61 C60 C65 C64 0.6(7) . . . . ?
P3 C60 C65 C64 179.2(3) . . . . ?
C23 P1 C17 C22 173.9(3) . . . . ?
C11 P1 C17 C22 -78.4(3) . . . . ?
Ag1 P1 C17 C22 46.2(4) . . . . ?
C23 P1 C17 C18 -6.3(4) . . . . ?
C11 P1 C17 C18 101.4(3) . . . . ?
Ag1 P1 C17 C18 -134.0(3) . . . . ?
C78 P4 C84 C89 -92.7(5) . . . . ?
C72 P4 C84 C89 15.4(5) . . . . ?
Ag2 P4 C84 C89 140.0(4) . . . . ?
C78 P4 C84 C85 85.2(4) . . . . ?
C72 P4 C84 C85 -166.8(4) . . . . ?
Ag2 P4 C84 C85 -42.1(4) . . . . ?
C60 P3 C66 C71 -75.4(4) . . . . ?
C54 P3 C66 C71 34.1(4) . . . . ?
Ag2 P3 C66 C71 161.5(3) . . . . ?
C60 P3 C66 C67 104.3(4) . . . . ?
C54 P3 C66 C67 -146.2(4) . . . . ?
Ag2 P3 C66 C67 -18.8(4) . . . . ?
C76 C77 C72 C73 -0.2(6) . . . . ?
C76 C77 C72 P4 -176.1(3) . . . . ?
C78 P4 C72 C73 -177.4(3) . . . . ?
C84 P4 C72 C73 74.2(3) . . . . ?
Ag2 P4 C72 C73 -55.2(3) . . . . ?
C78 P4 C72 C77 -1.5(4) . . . . ?
C84 P4 C72 C77 -109.9(3) . . . . ?
Ag2 P4 C72 C77 120.7(3) . . . . ?
C72 C77 C76 C75 0.0(7) . . . . ?
C53 C48 C49 C50 0.2(7) . . . . ?
C47 C48 C49 C50 177.8(4) . . . . ?
C71 C66 C67 C68 -0.8(7) . . . . ?
P3 C66 C67 C68 179.5(4) . . . . ?
C41 P2 C29 C34 92.3(4) . . . . ?
C35 P2 C29 C34 -14.9(4) . . . . ?
Ag1 P2 C29 C34 -146.9(3) . . . . ?
C41 P2 C29 C30 -86.3(4) . . . . ?
C35 P2 C29 C30 166.6(4) . . . . ?
Ag1 P2 C29 C30 34.6(4) . . . . ?
C85 C84 C89 C88 -2.6(8) . . . . ?
P4 C84 C89 C88 175.3(4) . . . . ?
C77 C72 C73 C74 0.2(6) . . . . ?
P4 C72 C73 C74 176.5(3) . . . . ?
C34 C29 C30 C31 -1.5(7) . . . . ?
P2 C29 C30 C31 177.2(4) . . . . ?
C41 P2 C35 C40 160.8(4) . . . . ?
C29 P2 C35 C40 -92.5(4) . . . . ?
Ag1 P2 C35 C40 33.3(5) . . . . ?
C41 P2 C35 C36 -23.4(4) . . . . ?
C29 P2 C35 C36 83.3(4) . . . . ?
Ag1 P2 C35 C36 -151.0(3) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C53 C48 C47 O2 -21.1(7) . . . . ?
C49 C48 C47 O2 161.3(5) . . . . ?
C53 C48 C47 S4 155.7(4) . . . . ?
C49 C48 C47 S4 -21.9(6) . . . . ?
Ag2 S4 C47 O2 8.2(5) . . . . ?
Ag2 S4 C47 C48 -168.4(3) . . . . ?
C44 C43 C42 C41 0.0(8) . . . . ?
C46 C41 C42 C43 -0.8(7) . . . . ?
P2 C41 C42 C43 -179.4(4) . . . . ?
C40 C35 C36 C37 0.7(7) . . . . ?
P2 C35 C36 C37 -175.1(4) . . . . ?
C67 C66 C71 C70 1.8(7) . . . . ?
P3 C66 C71 C70 -178.5(4) . . . . ?
C80 C79 C78 C83 0.7(7) . . . . ?
C80 C79 C78 P4 -176.4(4) . . . . ?
C72 P4 C78 C79 90.3(4) . . . . ?
C84 P4 C78 C79 -161.5(3) . . . . ?
Ag2 P4 C78 C79 -30.7(4) . . . . ?
C72 P4 C78 C83 -86.7(4) . . . . ?
C84 P4 C78 C83 21.4(4) . . . . ?
Ag2 P4 C78 C83 152.3(3) . . . . ?
C65 C60 C61 C62 1.1(7) . . . . ?
P3 C60 C61 C62 -177.4(4) . . . . ?
C42 C41 C46 C45 1.6(7) . . . . ?
P2 C41 C46 C45 -179.7(4) . . . . ?
C4 C3 C2 C7 1.4(7) . . . . ?
C4 C3 C2 C1 -178.0(4) . . . . ?
C6 C7 C2 C3 -1.2(7) . . . . ?
C6 C7 C2 C1 178.2(4) . . . . ?
C20 C19 C18 C17 1.1(7) . . . . ?
C22 C17 C18 C19 -0.5(6) . . . . ?
P1 C17 C18 C19 179.7(3) . . . . ?
C30 C29 C34 C33 0.7(7) . . . . ?
P2 C29 C34 C33 -177.8(4) . . . . ?
C62 C63 C64 C65 1.4(7) . . . . ?
C60 C65 C64 C63 -1.8(7) . . . . ?
C18 C17 C22 C21 -0.5(6) . . . . ?
P1 C17 C22 C21 179.3(3) . . . . ?
C60 P3 C54 C55 -5.4(4) . . . . ?
C66 P3 C54 C55 -115.0(4) . . . . ?
Ag2 P3 C54 C55 117.1(4) . . . . ?
C60 P3 C54 C59 175.9(4) . . . . ?
C66 P3 C54 C59 66.2(4) . . . . ?
Ag2 P3 C54 C59 -61.7(4) . . . . ?
C79 C78 C83 C82 0.7(7) . . . . ?
P4 C78 C83 C82 177.7(4) . . . . ?
C24 C23 C28 C27 -3.7(7) . . . . ?
P1 C23 C28 C27 173.2(4) . . . . ?
C49 C48 C53 C52 1.5(8) . . . . ?
C47 C48 C53 C52 -176.1(5) . . . . ?
C77 C76 C75 C74 0.0(8) . . . . ?
C3 C2 C1 O1 157.3(4) . . . . ?
C7 C2 C1 O1 -22.1(6) . . . . ?
C3 C2 C1 S1 -21.4(5) . . . . ?
C7 C2 C1 S1 159.2(3) . . . . ?
Ag1 S1 C1 O1 13.9(4) . . . . ?
Ag1 S1 C1 C2 -167.5(2) . . . . ?
C48 C49 C50 C51 -1.5(8) . . . . ?
C68 C69 C70 C71 -0.2(9) . . . . ?
C66 C71 C70 C69 -1.3(8) . . . . ?
C42 C43 C44 C45 -0.1(8) . . . . ?
C43 C44 C45 C46 0.9(8) . . . . ?
C41 C46 C45 C44 -1.7(8) . . . . ?
C72 C73 C74 C75 -0.2(7) . . . . ?
C76 C75 C74 C73 0.0(8) . . . . ?
C70 C69 C68 C67 1.2(8) . . . . ?
C66 C67 C68 C69 -0.7(8) . . . . ?
C33 C32 C31 C30 0.4(9) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
P1 C11 C12 C13 178.4(4) . . . . ?
C60 C61 C62 C63 -1.5(8) . . . . ?
C64 C63 C62 C61 0.2(8) . . . . ?
C24 C25 C26 C27 -1.2(10) . . . . ?
C26 C25 C24 C23 0.9(9) . . . . ?
C28 C23 C24 C25 1.6(7) . . . . ?
P1 C23 C24 C25 -175.1(4) . . . . ?
C78 C83 C82 C81 -1.7(9) . . . . ?
C15 C14 C13 C12 -1.2(9) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C83 C82 C81 C80 1.3(10) . . . . ?
C13 C14 C15 C16 -0.1(9) . . . . ?
C11 C16 C15 C14 1.4(9) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C17 C22 C21 C20 1.1(7) . . . . ?
C89 C84 C85 C86 3.6(8) . . . . ?
P4 C84 C85 C86 -174.3(5) . . . . ?
C48 C53 C52 C51 -1.9(10) . . . . ?
C82 C81 C80 C79 0.2(10) . . . . ?
C78 C79 C80 C81 -1.2(9) . . . . ?
C86 C87 C88 C89 -0.7(10) . . . . ?
C84 C89 C88 C87 1.1(9) . . . . ?
C55 C54 C59 C58 0.9(8) . . . . ?
P3 C54 C59 C58 179.7(5) . . . . ?
C25 C26 C27 C28 -1.0(9) . . . . ?
C23 C28 C27 C26 3.5(8) . . . . ?
C88 C87 C86 C85 1.8(11) . . . . ?
C84 C85 C86 C87 -3.3(10) . . . . ?
C59 C54 C55 C56 0.5(8) . . . . ?
P3 C54 C55 C56 -178.2(5) . . . . ?
C4 C5 C6 C7 2.5(10) . . . . ?
C2 C7 C6 C5 -0.7(9) . . . . ?
C35 C36 C37 C38 -1.1(8) . . . . ?
C6 C5 C4 C3 -2.3(10) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C53 C52 C51 C50 0.6(10) . . . . ?
C49 C50 C51 C52 1.1(9) . . . . ?
C56 C57 C58 C59 0.9(10) . . . . ?
C54 C59 C58 C57 -1.7(10) . . . . ?
C36 C35 C40 C39 -1.0(9) . . . . ?
P2 C35 C40 C39 175.1(5) . . . . ?
C58 C57 C56 C55 0.5(11) . . . . ?
C54 C55 C56 C57 -1.2(10) . . . . ?
C31 C32 C33 C34 -1.1(9) . . . . ?
C29 C34 C33 C32 0.6(8) . . . . ?
C35 C40 C39 C38 1.6(11) . . . . ?
C36 C37 C38 C39 1.7(10) . . . . ?
C40 C39 C38 C37 -1.9(11) . . . . ?
C8 S3 C10 C9 -3.9(6) . . . . ?
C8 N1 C9 C10 -4.0(8) . . . . ?
S3 C10 C9 N1 4.9(8) . . . . ?
C96 C90 C91 C92 -177.7(8) . . . . ?
C94 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C95 0.0 . . . . ?
C91 C92 C95 C93 0.0 . . . . ?
C92 C95 C93 C94 0.0 . . . . ?
C95 C93 C94 C90 0.0 . . . . ?
C96 C90 C94 C93 177.8(8) . . . . ?
C91 C90 C94 C93 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.856
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 935071'
#######################################################################
#
#                 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_ag-tba
#TrackingRef 'cif 9.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C215 H181 Ag4 N8 O4 P8 S8'
_exptl_crystal_recrystallization_method 'Toluene and Chloroform'
_chemical_melting_point          ?

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         3876.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   18.1036(6)
_cell_length_b                   19.7740(8)
_cell_length_c                   27.1081(9)
_cell_angle_alpha                89.880(3)
_cell_angle_beta                 88.550(3)
_cell_angle_gamma                79.127(3)
_cell_volume                     9526.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3990
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82017
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         29.19
_reflns_number_total             42830
_reflns_number_gt                22393
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1517P)²+133.3903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00031(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         42830
_refine_ls_number_parameters     2219
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2115
_refine_ls_R_factor_gt           0.1361
_refine_ls_wR_factor_ref         0.4016
_refine_ls_wR_factor_gt          0.3479
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S8 S 0.7532(2) 0.2564(2) 0.09484(15) 0.0633(9) Uani 1 1 d . . .
C29 C 0.3252(11) 0.3914(8) 0.6953(7) 0.085(5) Uani 1 1 d . . .
H211 H 0.2930 0.3618 0.7045 0.102 Uiso 1 1 calc R . .
C50 C 0.4265(10) 0.2831(10) 0.4782(6) 0.080(5) Uani 1 1 d . . .
H212 H 0.4557 0.2623 0.4517 0.096 Uiso 1 1 calc R . .
C12 C 0.8636(10) -0.0274(9) 0.5549(5) 0.079(5) Uani 1 1 d . . .
H213 H 0.8608 -0.0735 0.5506 0.095 Uiso 1 1 calc R . .
C13' C 0.2717(10) 0.1636(11) -0.0636(5) 0.087(6) Uani 1 1 d . . .
H214 H 0.2246 0.1794 -0.0767 0.105 Uiso 1 1 calc R . .
C60 C 0.4205(9) 0.1049(9) 0.5013(7) 0.089(6) Uani 1 1 d . . .
H215 H 0.4657 0.0924 0.5175 0.106 Uiso 1 1 calc R . .
C102 C 0.5052(14) 0.0551(18) 0.3235(9) 0.143(11) Uani 1 1 d G . .
H216 H 0.4554 0.0533 0.3313 0.171 Uiso 1 1 calc R . .
C101 C 0.5258(19) 0.1108(12) 0.2990(8) 0.19(2) Uani 1 1 d G . .
C106 C 0.601(2) 0.1100(16) 0.2867(7) 0.19(2) Uani 1 1 d G . .
H218 H 0.6148 0.1473 0.2703 0.227 Uiso 1 1 calc R . .
C105 C 0.6556(14) 0.054(2) 0.2990(9) 0.21(2) Uani 1 1 d G . .
H219 H 0.7059 0.0531 0.2909 0.250 Uiso 1 1 calc R . .
C104 C 0.635(2) -0.0021(16) 0.3235(11) 0.24(3) Uani 1 1 d G . .
H220 H 0.6702 -0.0411 0.3313 0.287 Uiso 1 1 calc R . .
C107 C 0.473(3) 0.1754(17) 0.2850(15) 0.29(3) Uani 1 1 d . . .
H22A H 0.5003 0.2054 0.2674 0.428 Uiso 1 1 calc R . .
H22B H 0.4500 0.1983 0.3143 0.428 Uiso 1 1 calc R . .
H22C H 0.4346 0.1641 0.2644 0.428 Uiso 1 1 calc R . .
C103 C 0.563(3) 0.0033(17) 0.3352(10) 0.152(13) Uani 1 1 d G . .
H222 H 0.5505 -0.0327 0.3537 0.183 Uiso 1 1 calc R . .
C114 C 0.1616(6) 0.4870(9) -0.0596(4) 0.050(3) Uani 1 1 d D . .
H11A H 0.1830 0.4387 -0.0599 0.075 Uiso 1 1 calc R . .
H11B H 0.1942 0.5116 -0.0425 0.075 Uiso 1 1 calc R . .
H11C H 0.1560 0.5034 -0.0929 0.075 Uiso 1 1 calc R . .
C111 C 0.8393(7) 0.5177(10) 0.5585(5) 0.069(5) Uani 1 1 d D . .
H11D H 0.8165 0.5656 0.5607 0.103 Uiso 1 1 calc R . .
H11E H 0.8442 0.4985 0.5911 0.103 Uiso 1 1 calc R . .
H11F H 0.8083 0.4937 0.5395 0.103 Uiso 1 1 calc R . .
C110 C 0.945(2) 0.5656(14) 0.5111(8) 0.153(13) Uani 1 1 d D . .
H110 H 0.9173 0.6102 0.5138 0.184 Uiso 1 1 calc R . .
C112 C 0.0323(19) 0.5518(13) -0.0218(11) 0.155(18) Uani 1 1 d . . .
H112 H 0.0417 0.5940 -0.0328 0.186 Uiso 1 1 calc R . .
C115 C 0.054(2) 0.4422(13) -0.0114(8) 0.136(13) Uani 1 1 d . . .
H115 H 0.0831 0.3982 -0.0149 0.164 Uiso 1 1 calc R . .
C108 C 0.965(2) 0.4478(11) 0.5235(12) 0.22(3) Uani 1 1 d D . .
H18' H 0.9510 0.4081 0.5357 0.267 Uiso 1 1 calc R . .
C113 C 0.0871(14) 0.498(4) -0.0341(10) 0.43(6) Uani 1 1 d D . .
C109 C 0.9142(11) 0.5105(14) 0.5344(9) 0.51(8) Uani 1 1 d D . .
Ag3 Ag 0.09655(5) 0.23092(5) 0.12985(3) 0.0429(2) Uani 1 1 d . . .
Ag4 Ag 0.60374(5) 0.25596(5) 0.10514(3) 0.0452(2) Uani 1 1 d . . .
P6 P 0.07658(17) 0.12137(14) 0.17421(10) 0.0370(6) Uani 1 1 d . . .
P5 P 0.06052(15) 0.34237(14) 0.17839(10) 0.0349(6) Uani 1 1 d . . .
P8 P 0.56095(17) 0.27291(15) 0.01847(10) 0.0390(6) Uani 1 1 d . . .
P7 P 0.56386(17) 0.34805(15) 0.16811(11) 0.0397(6) Uani 1 1 d . . .
S7 S 0.60475(18) 0.14126(17) 0.14831(12) 0.0514(7) Uani 1 1 d . . .
S6 S 0.24215(17) 0.21413(19) 0.12553(12) 0.0531(8) Uani 1 1 d . . .
S5 S 0.0087(3) 0.2346(4) 0.05786(15) 0.121(3) Uani 1 1 d . . .
C15' C -0.0380(6) 0.3653(5) 0.1999(4) 0.035(2) Uani 1 1 d . . .
C65' C 0.4619(7) 0.3769(6) 0.1759(4) 0.044(3) Uani 1 1 d D . .
N5 N 0.3459(5) 0.1563(5) 0.0560(4) 0.046(2) Uani 1 1 d . . .
H004 H 0.3821 0.1468 0.0764 0.055 Uiso 1 1 calc R . .
C20' C -0.0575(7) 0.3759(6) 0.2489(4) 0.047(3) Uani 1 1 d . . .
H005 H -0.0201 0.3719 0.2723 0.056 Uiso 1 1 calc R . .
C18' C -0.1887(7) 0.3942(6) 0.2307(5) 0.053(3) Uani 1 1 d . . .
H006 H -0.2391 0.4016 0.2408 0.064 Uiso 1 1 calc R . .
C39' C -0.0237(6) 0.1223(5) 0.1863(4) 0.038(2) Uani 1 1 d . . .
C71' C 0.5949(7) 0.3266(6) 0.2318(4) 0.045(3) Uani 1 1 d . . .
C16' C -0.0951(6) 0.3682(7) 0.1667(4) 0.050(3) Uani 1 1 d . . .
H009 H -0.0825 0.3588 0.1336 0.060 Uiso 1 1 calc R . .
C33' C 0.1169(7) 0.1081(6) 0.2351(4) 0.043(3) Uani 1 1 d . . .
C78' C 0.6170(7) 0.4701(6) 0.1905(5) 0.049(3) Uani 1 1 d . . .
H011 H 0.6095 0.4605 0.2236 0.058 Uiso 1 1 calc R . .
C77' C 0.5999(6) 0.4249(6) 0.1546(4) 0.044(3) Uani 1 1 d . . .
C21' C 0.0745(6) 0.4196(5) 0.1442(4) 0.037(2) Uani 1 1 d . . .
C83' C 0.4595(6) 0.2931(6) 0.0113(4) 0.040(2) Uani 1 1 d . . .
C27' C 0.1137(6) 0.3462(5) 0.2334(4) 0.038(2) Uani 1 1 d . . .
C17' C -0.1670(7) 0.3838(8) 0.1801(6) 0.061(4) Uani 1 1 d . . .
H016 H -0.2036 0.3880 0.1563 0.074 Uiso 1 1 calc R . .
C64' C 0.8792(7) 0.0779(8) 0.0641(4) 0.055(3) Uani 1 1 d . . .
N6 N 0.2359(6) 0.1918(6) 0.0260(4) 0.059(3) Uani 1 1 d . . .
H018 H 0.1886 0.2080 0.0237 0.070 Uiso 1 1 calc R . .
O4 O 0.4740(5) 0.1606(6) 0.1078(4) 0.077(3) Uani 1 1 d . . .
C70' C 0.4265(7) 0.4451(6) 0.1716(4) 0.048(3) Uani 1 1 d D . .
H020 H 0.4545 0.4789 0.1644 0.057 Uiso 1 1 calc R . .
C95' C 0.5937(7) 0.3433(6) -0.0131(4) 0.047(3) Uani 1 1 d . . .
C34' C 0.0783(8) 0.1074(6) 0.2784(4) 0.053(3) Uani 1 1 d . . .
H022 H 0.0262 0.1118 0.2778 0.063 Uiso 1 1 calc R . .
C59' C 0.8080(7) 0.0619(8) 0.0683(4) 0.052(3) Uani 1 1 d . . .
N8 N 0.8664(6) 0.1497(7) 0.0724(4) 0.063(3) Uani 1 1 d . . .
H024 H 0.9010 0.1741 0.0716 0.076 Uiso 1 1 calc R . .
C44' C -0.0586(8) 0.0656(6) 0.1851(5) 0.053(3) Uani 1 1 d . . .
H025 H -0.0304 0.0223 0.1774 0.063 Uiso 1 1 calc R . .
C82' C 0.6140(8) 0.4410(7) 0.1058(5) 0.057(3) Uani 1 1 d . . .
H026 H 0.6037 0.4122 0.0808 0.069 Uiso 1 1 calc R . .
C32' C 0.1467(10) 0.2858(7) 0.2551(5) 0.071(4) Uani 1 1 d . . .
H027 H 0.1444 0.2445 0.2394 0.085 Uiso 1 1 calc R . .
C19' C -0.1328(8) 0.3927(8) 0.2639(6) 0.067(4) Uani 1 1 d . . .
H028 H -0.1452 0.4030 0.2968 0.080 Uiso 1 1 calc R . .
C40' C -0.0673(7) 0.1850(6) 0.1978(5) 0.058(3) Uani 1 1 d . . .
H029 H -0.0453 0.2238 0.1984 0.070 Uiso 1 1 calc R . .
C22' C 0.1374(7) 0.4152(6) 0.1146(5) 0.051(3) Uani 1 1 d . . .
H030 H 0.1701 0.3732 0.1107 0.061 Uiso 1 1 calc R . .
C51' C 0.5178(6) 0.1262(7) 0.1358(4) 0.046(3) Uani 1 1 d . . .
C25' C 0.0408(8) 0.5392(6) 0.1232(5) 0.056(3) Uani 1 1 d . . .
H032 H 0.0077 0.5812 0.1259 0.067 Uiso 1 1 calc R . .
C42' C -0.1776(8) 0.1366(8) 0.2065(5) 0.062(4) Uani 1 1 d . . .
H033 H -0.2291 0.1415 0.2127 0.075 Uiso 1 1 calc R . .
C98' C 0.6500(12) 0.4561(9) -0.0503(6) 0.083(5) Uani 1 1 d . . .
H034 H 0.6691 0.4935 -0.0623 0.099 Uiso 1 1 calc R . .
N7 N 0.7580(5) 0.1212(6) 0.0786(4) 0.056(3) Uani 1 1 d . . .
H035 H 0.7103 0.1235 0.0825 0.067 Uiso 1 1 calc R . .
C43' C -0.1344(9) 0.0730(7) 0.1951(5) 0.062(4) Uani 1 1 d . . .
H036 H -0.1571 0.0346 0.1942 0.074 Uiso 1 1 calc R . .
C38' C 0.1948(8) 0.1018(7) 0.2364(5) 0.057(3) Uani 1 1 d . . .
H037 H 0.2229 0.1041 0.2075 0.069 Uiso 1 1 calc R . .
C2' C -0.0153(7) 0.2577(6) -0.0407(5) 0.050(3) Uani 1 1 d . . .
C29' C 0.1612(9) 0.4038(8) 0.2999(6) 0.068(4) Uani 1 1 d . . .
H039 H 0.1668 0.4447 0.3150 0.082 Uiso 1 1 calc R . .
C26' C 0.0246(7) 0.4824(6) 0.1484(4) 0.046(3) Uani 1 1 d . . .
H040 H -0.0189 0.4862 0.1679 0.055 Uiso 1 1 calc R . .
C28' C 0.1238(7) 0.4066(6) 0.2553(5) 0.051(3) Uani 1 1 d . . .
H041 H 0.1059 0.4488 0.2405 0.061 Uiso 1 1 calc R . .
C76' C 0.5505(9) 0.3482(8) 0.2727(5) 0.066(4) Uani 1 1 d . . .
H042 H 0.5019 0.3729 0.2688 0.080 Uiso 1 1 calc R . .
C8' C 0.2742(6) 0.1871(6) 0.0690(5) 0.045(3) Uani 1 1 d . . .
C45' C 0.1128(6) 0.0395(6) 0.1443(4) 0.042(2) Uani 1 1 d . . .
C72' C 0.6650(8) 0.2889(8) 0.2378(5) 0.063(4) Uani 1 1 d . . .
H045 H 0.6951 0.2734 0.2103 0.076 Uiso 1 1 calc R . .
C23' C 0.1531(9) 0.4725(8) 0.0906(6) 0.069(4) Uani 1 1 d . . .
H046 H 0.1970 0.4691 0.0714 0.083 Uiso 1 1 calc R . .
C50' C 0.1195(10) -0.0232(7) 0.1699(5) 0.072(4) Uani 1 1 d . . .
H047 H 0.1064 -0.0235 0.2033 0.086 Uiso 1 1 calc R . .
C1' C 0.0376(7) 0.2502(8) 0.0015(5) 0.061(4) Uani 1 1 d . . .
C79' C 0.6447(8) 0.5288(7) 0.1781(6) 0.061(4) Uani 1 1 d . . .
H049 H 0.6542 0.5590 0.2025 0.073 Uiso 1 1 calc R . .
C52' C 0.4920(7) 0.0665(6) 0.1626(4) 0.045(3) Uani 1 1 d . . .
C80' C 0.6578(8) 0.5416(7) 0.1289(6) 0.063(4) Uani 1 1 d . . .
H051 H 0.6773 0.5802 0.1198 0.076 Uiso 1 1 calc R . .
C66' C 0.4199(9) 0.3270(8) 0.1872(5) 0.068(4) Uani 1 1 d D . .
H052 H 0.4426 0.2811 0.1912 0.082 Uiso 1 1 calc R . .
C94' C 0.6031(7) 0.1338(7) 0.0004(5) 0.056(3) Uani 1 1 d . . .
H053 H 0.5963 0.1305 0.0344 0.067 Uiso 1 1 calc R . .
C73' C 0.6914(10) 0.2738(9) 0.2837(6) 0.078(5) Uani 1 1 d . . .
H054 H 0.7391 0.2473 0.2874 0.094 Uiso 1 1 calc R . .
100' C 0.5459(9) 0.4030(8) -0.0291(5) 0.060(3) Uani 1 1 d . . .
H055 H 0.4941 0.4055 -0.0267 0.073 Uiso 1 1 calc R . .
C89' C 0.5914(7) 0.1983(7) -0.0221(5) 0.051(3) Uani 1 1 d . . .
C24' C 0.1046(10) 0.5343(7) 0.0945(5) 0.067(4) Uani 1 1 d . . .
H057 H 0.1150 0.5727 0.0778 0.081 Uiso 1 1 calc R . .
C35' C 0.1125(10) 0.1004(8) 0.3232(5) 0.069(4) Uani 1 1 d . . .
H058 H 0.0840 0.1017 0.3523 0.083 Uiso 1 1 calc R . .
C46' C 0.1350(8) 0.0372(7) 0.0962(5) 0.058(3) Uani 1 1 d . . .
H059 H 0.1327 0.0784 0.0792 0.069 Uiso 1 1 calc R . .
C9' C 0.3528(7) 0.1423(7) 0.0064(5) 0.055(3) Uani 1 1 d . . .
C67' C 0.3418(9) 0.3486(12) 0.1923(6) 0.094(7) Uani 1 1 d D . .
H061 H 0.3135 0.3140 0.1949 0.113 Uiso 1 1 calc R . .
C61' C 0.8638(9) -0.0542(10) 0.0489(6) 0.076(4) Uani 1 1 d . . .
H062 H 0.8587 -0.0991 0.0421 0.091 Uiso 1 1 calc R . .
C30' C 0.1899(10) 0.3426(8) 0.3222(6) 0.077(5) Uani 1 1 d . . .
H063 H 0.2134 0.3417 0.3524 0.092 Uiso 1 1 calc R . .
C47' C 0.1608(10) -0.0238(9) 0.0714(6) 0.081(5) Uani 1 1 d . . .
H064 H 0.1751 -0.0243 0.0381 0.097 Uiso 1 1 calc R . .
C7' C -0.0922(8) 0.2613(8) -0.0360(6) 0.064(4) Uani 1 1 d . . .
H065 H -0.1136 0.2598 -0.0046 0.077 Uiso 1 1 calc R . .
C88' C 0.4154(8) 0.3203(7) 0.0525(5) 0.057(3) Uani 1 1 d . . .
H066 H 0.4380 0.3248 0.0824 0.068 Uiso 1 1 calc R . .
C60' C 0.8008(9) -0.0067(9) 0.0601(5) 0.067(4) Uani 1 1 d . . .
H067 H 0.7539 -0.0194 0.0623 0.081 Uiso 1 1 calc R . .
C75' C 0.5768(10) 0.3338(8) 0.3195(5) 0.071(4) Uani 1 1 d . . .
H068 H 0.5464 0.3489 0.3470 0.085 Uiso 1 1 calc R . .
C58' C 0.7923(7) 0.1753(7) 0.0820(5) 0.053(3) Uani 1 1 d . . .
C96' C 0.6717(9) 0.3423(9) -0.0155(5) 0.068(4) Uani 1 1 d . . .
H070 H 0.7055 0.3041 -0.0046 0.082 Uiso 1 1 calc R . .
C84' C 0.4240(8) 0.2905(8) -0.0334(5) 0.064(4) Uani 1 1 d . . .
H071 H 0.4516 0.2739 -0.0617 0.076 Uiso 1 1 calc R . .
C99' C 0.5739(10) 0.4591(7) -0.0488(6) 0.067(4) Uani 1 1 d . . .
H072 H 0.5414 0.4975 -0.0606 0.081 Uiso 1 1 calc R . .
C53' C 0.5408(8) 0.0125(7) 0.1825(5) 0.058(3) Uani 1 1 d . . .
H073 H 0.5923 0.0118 0.1796 0.069 Uiso 1 1 calc R . .
C57' C 0.4159(8) 0.0668(7) 0.1687(5) 0.057(3) Uani 1 1 d . . .
H074 H 0.3812 0.1030 0.1560 0.069 Uiso 1 1 calc R . .
C63' C 0.9438(8) 0.0302(12) 0.0542(6) 0.086(6) Uani 1 1 d . . .
H075 H 0.9911 0.0421 0.0523 0.103 Uiso 1 1 calc R . .
C37' C 0.2302(9) 0.0921(9) 0.2820(6) 0.072(4) Uani 1 1 d . . .
H076 H 0.2824 0.0860 0.2831 0.086 Uiso 1 1 calc R . .
C90' C 0.6026(10) 0.2020(9) -0.0721(5) 0.076(5) Uani 1 1 d . . .
H077 H 0.5964 0.2454 -0.0865 0.092 Uiso 1 1 calc R . .
C41' C -0.1434(8) 0.1914(8) 0.2085(7) 0.083(5) Uani 1 1 d . . .
H078 H -0.1715 0.2343 0.2172 0.100 Uiso 1 1 calc R . .
C81' C 0.6421(9) 0.4976(8) 0.0936(6) 0.069(4) Uani 1 1 d . . .
H079 H 0.6510 0.5068 0.0606 0.082 Uiso 1 1 calc R . .
C49' C 0.1453(12) -0.0839(8) 0.1455(7) 0.094(6) Uani 1 1 d . . .
H080 H 0.1495 -0.1253 0.1625 0.113 Uiso 1 1 calc R . .
C36' C 0.1891(12) 0.0915(9) 0.3244(6) 0.082(5) Uani 1 1 d . . .
H081 H 0.2132 0.0850 0.3544 0.098 Uiso 1 1 calc R . .
C14' C 0.2836(8) 0.1669(8) -0.0134(5) 0.064(4) Uani 1 1 d . . .
C6' C -0.1372(10) 0.2669(10) -0.0754(7) 0.083(5) Uani 1 1 d . . .
H083 H -0.1887 0.2685 -0.0710 0.100 Uiso 1 1 calc R . .
C87' C 0.3381(9) 0.3405(8) 0.0486(7) 0.072(4) Uani 1 1 d . . .
H084 H 0.3093 0.3569 0.0765 0.086 Uiso 1 1 calc R . .
C10' C 0.4145(9) 0.1136(9) -0.0235(7) 0.084(6) Uani 1 1 d . . .
H085 H 0.4617 0.0974 -0.0106 0.100 Uiso 1 1 calc R . .
C97' C 0.6978(10) 0.3999(10) -0.0347(7) 0.087(6) Uani 1 1 d . . .
H086 H 0.7493 0.3992 -0.0367 0.105 Uiso 1 1 calc R . .
C55' C 0.4393(10) -0.0384(8) 0.2128(6) 0.074(4) Uani 1 1 d . . .
H087 H 0.4215 -0.0729 0.2302 0.089 Uiso 1 1 calc R . .
C31' C 0.1833(12) 0.2839(8) 0.2994(7) 0.100(7) Uani 1 1 d . . .
H088 H 0.2034 0.2417 0.3134 0.120 Uiso 1 1 calc R . .
C85' C 0.3456(10) 0.3132(10) -0.0350(8) 0.088(5) Uani 1 1 d . . .
H089 H 0.3214 0.3120 -0.0648 0.105 Uiso 1 1 calc R . .
C3' C 0.0137(9) 0.2625(8) -0.0883(5) 0.072(4) Uani 1 1 d . . .
H090 H 0.0649 0.2623 -0.0927 0.086 Uiso 1 1 calc R . .
C92' C 0.6345(11) 0.0811(11) -0.0784(8) 0.104(7) Uani 1 1 d . . .
H091 H 0.6494 0.0414 -0.0972 0.125 Uiso 1 1 calc R . .
C54' C 0.5164(9) -0.0405(8) 0.2066(6) 0.074(4) Uani 1 1 d . . .
H092 H 0.5509 -0.0774 0.2185 0.089 Uiso 1 1 calc R . .
C4' C -0.0307(12) 0.2676(10) -0.1292(6) 0.088(5) Uani 1 1 d . . .
H093 H -0.0096 0.2691 -0.1608 0.106 Uiso 1 1 calc R . .
C62' C 0.9332(11) -0.0385(10) 0.0471(5) 0.081(5) Uani 1 1 d . . .
H094 H 0.9748 -0.0732 0.0412 0.097 Uiso 1 1 calc R . .
C86' C 0.3048(9) 0.3370(10) 0.0065(7) 0.080(5) Uani 1 1 d . . .
H095 H 0.2529 0.3508 0.0049 0.096 Uiso 1 1 calc R . .
O3 O 0.1008(8) 0.2601(14) -0.0064(5) 0.197(12) Uani 1 1 d . . .
C68' C 0.3025(9) 0.4147(9) 0.1938(9) 0.117(9) Uani 1 1 d D . .
H097 H 0.2521 0.4269 0.2037 0.141 Uiso 1 1 calc R . .
C56' C 0.3909(9) 0.0145(8) 0.1932(6) 0.068(4) Uani 1 1 d . . .
H098 H 0.3394 0.0154 0.1965 0.081 Uiso 1 1 calc R . .
C5' C -0.1061(11) 0.2703(8) -0.1225(6) 0.077(5) Uani 1 1 d . . .
H099 H -0.1369 0.2744 -0.1497 0.092 Uiso 1 1 calc R . .
C69' C 0.3483(8) 0.4627(9) 0.1784(6) 0.074(4) Uani 1 1 d D . .
H100 H 0.3250 0.5080 0.1726 0.088 Uiso 1 1 calc R . .
C48' C 0.1646(12) -0.0846(10) 0.0979(7) 0.097(6) Uani 1 1 d . . .
H101 H 0.1810 -0.1265 0.0819 0.117 Uiso 1 1 calc R . .
C12' C 0.3320(14) 0.1364(15) -0.0927(8) 0.134(11) Uani 1 1 d . . .
H102 H 0.3263 0.1351 -0.1267 0.160 Uiso 1 1 calc R . .
C74' C 0.6481(11) 0.2971(8) 0.3253(5) 0.075(5) Uani 1 1 d . . .
H103 H 0.6672 0.2880 0.3566 0.090 Uiso 1 1 calc R . .
C91' C 0.6223(13) 0.1461(12) -0.1019(7) 0.111(7) Uani 1 1 d . . .
H104 H 0.6274 0.1503 -0.1360 0.133 Uiso 1 1 calc R . .
C93' C 0.6246(10) 0.0757(10) -0.0274(8) 0.093(6) Uani 1 1 d . . .
H105 H 0.6326 0.0326 -0.0125 0.112 Uiso 1 1 calc R . .
C11' C 0.4014(13) 0.1106(12) -0.0735(8) 0.115(9) Uani 1 1 d . . .
H106 H 0.4406 0.0907 -0.0947 0.139 Uiso 1 1 calc R . .
Ag2 Ag 0.08482(5) 0.23991(4) 0.63470(3) 0.0425(2) Uani 1 1 d . . .
Ag1 Ag 0.60179(5) 0.27825(5) 0.61721(3) 0.0481(3) Uani 1 1 d . . .
P1 P 0.55665(16) 0.37663(16) 0.67414(10) 0.0399(6) Uani 1 1 d . . .
P4 P 0.06089(17) 0.13168(14) 0.67747(10) 0.0375(6) Uani 1 1 d . . .
P3 P 0.05268(16) 0.35222(14) 0.68230(10) 0.0351(6) Uani 1 1 d . . .
P2 P 0.55961(18) 0.28024(18) 0.53016(11) 0.0462(7) Uani 1 1 d . . .
S1 S 0.60613(18) 0.16065(18) 0.66288(13) 0.0543(8) Uani 1 1 d . . .
S4 S 0.23043(17) 0.2245(2) 0.63497(12) 0.0554(8) Uani 1 1 d . . .
S2 S 0.7473(2) 0.2785(2) 0.60745(16) 0.0669(10) Uani 1 1 d . . .
S3 S 0.0016(3) 0.2606(4) 0.55980(15) 0.108(2) Uani 1 1 d . . .
N2 N 0.7530(5) 0.1433(5) 0.5868(4) 0.049(2) Uani 1 1 d . . .
H108 H 0.7059 0.1440 0.5921 0.059 Uiso 1 1 calc R . .
C79 C -0.1826(8) 0.4085(7) 0.6853(5) 0.054(3) Uani 1 1 d . . .
H109 H -0.2212 0.4189 0.6630 0.065 Uiso 1 1 calc R . .
C89 C -0.0383(6) 0.1345(6) 0.6915(4) 0.041(2) Uani 1 1 d . . .
C71 C 0.1067(6) 0.3550(5) 0.7382(4) 0.037(2) Uani 1 1 d . . .
C78 C -0.1023(7) 0.3838(7) 0.6698(5) 0.054(3) Uani 1 1 d . . .
H12' H -0.0900 0.3720 0.6370 0.065 Uiso 1 1 calc R . .
C77 C -0.0454(6) 0.3784(5) 0.7046(4) 0.037(2) Uani 1 1 d . . .
C95 C 0.1041(7) 0.1185(5) 0.7370(4) 0.042(3) Uani 1 1 d . . .
C83 C 0.0950(7) 0.0482(6) 0.6481(4) 0.044(3) Uani 1 1 d . . .
C27 C 0.4560(6) 0.4120(6) 0.6807(4) 0.039(2) Uani 1 1 d . . .
C81 C -0.1377(7) 0.4103(7) 0.7685(4) 0.050(3) Uani 1 1 d . . .
H117 H -0.1504 0.4200 0.8016 0.060 Uiso 1 1 calc R . .
N3 N 0.3424(6) 0.1589(6) 0.5741(4) 0.052(3) Uani 1 1 d . . .
H118 H 0.3766 0.1545 0.5960 0.063 Uiso 1 1 calc R . .
O1 O 0.4743(6) 0.1546(6) 0.6287(4) 0.073(3) Uani 1 1 d . . .
C76 C 0.1238(7) 0.4162(6) 0.7562(5) 0.048(3) Uani 1 1 d . . .
H120 H 0.1114 0.4569 0.7384 0.057 Uiso 1 1 calc R . .
C14 C 0.8044(7) 0.0851(9) 0.5736(5) 0.063(4) Uani 1 1 d . . .
C15 C 0.5984(7) 0.4500(6) 0.6575(5) 0.049(3) Uani 1 1 d . . .
C90 C -0.0775(7) 0.0810(7) 0.6887(4) 0.049(3) Uani 1 1 d . . .
H123 H -0.0525 0.0375 0.6788 0.059 Uiso 1 1 calc R . .
N1 N 0.8579(6) 0.1764(8) 0.5776(4) 0.066(3) Uani 1 1 d . . .
H124 H 0.8915 0.2019 0.5759 0.080 Uiso 1 1 calc R . .
C100 C 0.0664(8) 0.1196(6) 0.7825(5) 0.051(3) Uani 1 1 d . . .
H125 H 0.0142 0.1259 0.7830 0.061 Uiso 1 1 calc R . .
C58 C 0.2689(6) 0.1876(6) 0.5823(5) 0.044(3) Uani 1 1 d . . .
C9 C 0.8720(7) 0.1081(9) 0.5677(5) 0.061(4) Uani 1 1 d . . .
C82 C -0.0646(7) 0.3922(6) 0.7537(4) 0.047(3) Uani 1 1 d . . .
H128 H -0.0270 0.3891 0.7768 0.056 Uiso 1 1 calc R . .
C22 C 0.6549(7) 0.3183(8) 0.7466(5) 0.060(3) Uani 1 1 d . . .
H129 H 0.6845 0.2987 0.7199 0.072 Uiso 1 1 calc R . .
C21 C 0.5855(7) 0.3596(6) 0.7392(4) 0.046(3) Uani 1 1 d . . .
C94 C -0.0797(7) 0.1985(7) 0.7057(6) 0.059(3) Uani 1 1 d . . .
H131 H -0.0560 0.2363 0.7060 0.071 Uiso 1 1 calc R . .
C96 C 0.1818(8) 0.1067(7) 0.7382(5) 0.060(3) Uani 1 1 d . . .
H132 H 0.2095 0.1060 0.7088 0.072 Uiso 1 1 calc R . .
C8 C 0.7859(7) 0.1998(8) 0.5904(5) 0.059(4) Uani 1 1 d . . .
C72 C 0.1272(8) 0.2949(6) 0.7647(5) 0.053(3) Uani 1 1 d . . .
C30 C 0.2986(7) 0.4593(8) 0.6867(6) 0.067(4) Uani 1 1 d . . .
H135 H 0.2471 0.4762 0.6875 0.081 Uiso 1 1 calc R . .
C39 C 0.5952(8) 0.2015(7) 0.4950(4) 0.055(3) Uani 1 1 d . . .
C80 C -0.1940(7) 0.4143(8) 0.7334(5) 0.062(4) Uani 1 1 d . . .
H137 H -0.2437 0.4217 0.7451 0.074 Uiso 1 1 calc R . .
C74 C 0.1800(8) 0.3547(8) 0.8278(5) 0.059(3) Uani 1 1 d . . .
H138 H 0.2040 0.3543 0.8578 0.071 Uiso 1 1 calc R . .
C10 C 0.9373(8) 0.0609(11) 0.5550(5) 0.077(5) Uani 1 1 d . . .
H139 H 0.9831 0.0751 0.5503 0.092 Uiso 1 1 calc R . .
C2 C 0.4677(7) 0.1904(7) 0.7132(4) 0.050(3) Uani 1 1 d . . .
C26 C 0.5411(9) 0.3857(7) 0.7785(5) 0.059(3) Uani 1 1 d . . .
H141 H 0.4938 0.4120 0.7732 0.071 Uiso 1 1 calc R . .
C32 C 0.4238(7) 0.4810(7) 0.6736(4) 0.049(3) Uani 1 1 d . . .
H142 H 0.4544 0.5128 0.6666 0.059 Uiso 1 1 calc R . .
C88 C 0.1234(8) 0.0479(9) 0.6000(5) 0.066(4) Uani 1 1 d . . .
H143 H 0.1238 0.0891 0.5834 0.079 Uiso 1 1 calc R . .
C1 C 0.5105(7) 0.1666(6) 0.6647(4) 0.048(3) Uani 1 1 d . . .
C91 C -0.1531(9) 0.0918(8) 0.7003(5) 0.065(4) Uani 1 1 d . . .
H145 H -0.1786 0.0555 0.6972 0.078 Uiso 1 1 calc R . .
C20 C 0.6167(8) 0.4602(7) 0.6076(5) 0.057(3) Uani 1 1 d . . .
H146 H 0.6099 0.4281 0.5839 0.069 Uiso 1 1 calc R . .
C75 C 0.1602(8) 0.4157(7) 0.8016(5) 0.059(3) Uani 1 1 d . . .
H147 H 0.1710 0.4565 0.8141 0.071 Uiso 1 1 calc R . .
C66 C 0.0237(8) 0.4926(6) 0.6513(4) 0.054(3) Uani 1 1 d . . .
H148 H -0.0186 0.4990 0.6722 0.065 Uiso 1 1 calc R . .
C65 C 0.0696(7) 0.4281(6) 0.6477(4) 0.042(3) Uani 1 1 d . . .
C3 C 0.5038(8) 0.2094(7) 0.7527(5) 0.060(3) Uani 1 1 d . . .
H150 H 0.5555 0.2073 0.7510 0.072 Uiso 1 1 calc R . .
C93 C -0.1536(8) 0.2074(8) 0.7190(6) 0.072(4) Uani 1 1 d . . .
H151 H -0.1790 0.2501 0.7302 0.086 Uiso 1 1 calc R . .
N4 N 0.2356(6) 0.1835(7) 0.5389(4) 0.062(3) Uani 1 1 d . . .
H152 H 0.1884 0.1978 0.5340 0.074 Uiso 1 1 calc R . .
C97 C 0.2196(9) 0.0959(8) 0.7825(5) 0.065(4) Uani 1 1 d . . .
H153 H 0.2719 0.0864 0.7828 0.078 Uiso 1 1 calc R . .
C69 C 0.1499(9) 0.4759(8) 0.5909(6) 0.071(4) Uani 1 1 d . . .
H154 H 0.1927 0.4711 0.5705 0.085 Uiso 1 1 calc R . .
C67 C 0.0402(10) 0.5473(7) 0.6242(5) 0.068(4) Uani 1 1 d . . .
H155 H 0.0081 0.5900 0.6257 0.081 Uiso 1 1 calc R . .
C31 C 0.3467(8) 0.5023(7) 0.6768(5) 0.061(4) Uani 1 1 d . . .
H156 H 0.3269 0.5486 0.6719 0.073 Uiso 1 1 calc R . .
C98 C 0.1777(10) 0.0996(7) 0.8261(5) 0.071(5) Uani 1 1 d . . .
H157 H 0.2020 0.0933 0.8561 0.086 Uiso 1 1 calc R . .
C28 C 0.4066(8) 0.3669(8) 0.6897(6) 0.071(4) Uani 1 1 d . . .
H158 H 0.4258 0.3200 0.6923 0.085 Uiso 1 1 calc R . .
C16 C 0.6113(7) 0.5002(7) 0.6912(5) 0.057(3) Uani 1 1 d . . .
H159 H 0.5992 0.4961 0.7245 0.068 Uiso 1 1 calc R . .
C87 C 0.1511(9) -0.0142(9) 0.5771(5) 0.077(5) Uani 1 1 d . . .
H160 H 0.1705 -0.0150 0.5450 0.093 Uiso 1 1 calc R . .
C25 C 0.5655(11) 0.3737(8) 0.8268(5) 0.070(4) Uani 1 1 d . . .
H161 H 0.5343 0.3907 0.8535 0.083 Uiso 1 1 calc R . .
C73 C 0.1637(8) 0.2956(8) 0.8090(5) 0.065(4) Uani 1 1 d . . .
H162 H 0.1775 0.2546 0.8263 0.079 Uiso 1 1 calc R . .
C33 C 0.5927(8) 0.3471(7) 0.4944(4) 0.056(3) Uani 1 1 d . . .
C19 C 0.6445(9) 0.5174(8) 0.5940(5) 0.072(4) Uani 1 1 d . . .
H164 H 0.6553 0.5243 0.5609 0.086 Uiso 1 1 calc R . .
C48 C 0.3039(11) 0.3302(11) 0.5133(10) 0.101(7) Uani 1 1 d . . .
H165 H 0.2520 0.3423 0.5106 0.122 Uiso 1 1 calc R . .
C68 C 0.1036(10) 0.5380(8) 0.5953(6) 0.072(4) Uani 1 1 d . . .
H166 H 0.1157 0.5754 0.5781 0.087 Uiso 1 1 calc R . .
C45 C 0.4599(8) 0.2958(8) 0.5211(5) 0.060(4) Uani 1 1 d . . .
C99 C 0.1019(9) 0.1122(7) 0.8257(5) 0.063(4) Uani 1 1 d . . .
H168 H 0.0742 0.1157 0.8553 0.075 Uiso 1 1 calc R . .
C17 C 0.6417(8) 0.5554(8) 0.6753(6) 0.064(4) Uani 1 1 d . . .
H169 H 0.6518 0.5872 0.6982 0.076 Uiso 1 1 calc R . .
C84 C 0.0966(9) -0.0140(7) 0.6727(5) 0.066(4) Uani 1 1 d . . .
H170 H 0.0791 -0.0144 0.7052 0.079 Uiso 1 1 calc R . .
C70 C 0.1336(8) 0.4189(7) 0.6167(5) 0.059(3) Uani 1 1 d . . .
H171 H 0.1647 0.3759 0.6134 0.071 Uiso 1 1 calc R . .
C23 C 0.6793(10) 0.3066(11) 0.7936(6) 0.086(6) Uani 1 1 d . . .
H172 H 0.7256 0.2784 0.7990 0.104 Uiso 1 1 calc R . .
C51 C 0.0368(8) 0.2394(10) 0.5035(5) 0.078(5) Uani 1 1 d . . .
C18 C 0.6567(9) 0.5642(9) 0.6276(6) 0.075(4) Uani 1 1 d . . .
H174 H 0.6758 0.6026 0.6175 0.090 Uiso 1 1 calc R . .
C37 C 0.5736(12) 0.4566(10) 0.4521(8) 0.097(6) Uani 1 1 d . . .
H175 H 0.5407 0.4932 0.4384 0.116 Uiso 1 1 calc R . .
C41 C 0.6269(9) 0.0783(9) 0.4954(7) 0.083(5) Uani 1 1 d . . .
H176 H 0.6329 0.0368 0.5124 0.099 Uiso 1 1 calc R . .
C49 C 0.3474(13) 0.3019(12) 0.4744(9) 0.107(7) Uani 1 1 d . . .
H177 H 0.3249 0.2947 0.4449 0.129 Uiso 1 1 calc R . .
C63 C 0.2804(11) 0.1413(14) 0.4532(7) 0.118(9) Uani 1 1 d . . .
H178 H 0.2350 0.1524 0.4370 0.141 Uiso 1 1 calc R . .
C40 C 0.6006(8) 0.1400(8) 0.5192(5) 0.062(4) Uani 1 1 d . . .
H179 H 0.5861 0.1398 0.5523 0.074 Uiso 1 1 calc R . .
C53 C -0.0897(9) 0.2624(8) 0.4627(6) 0.071(4) Uani 1 1 d . . .
H180 H -0.1139 0.2661 0.4936 0.085 Uiso 1 1 calc R . .
C46 C 0.4124(8) 0.3255(8) 0.5597(6) 0.067(4) Uani 1 1 d . . .
H181 H 0.4333 0.3355 0.5892 0.080 Uiso 1 1 calc R . .
C35 C 0.6961(10) 0.4017(12) 0.4697(7) 0.094(6) Uani 1 1 d . . .
H182 H 0.7475 0.4018 0.4684 0.113 Uiso 1 1 calc R . .
C59 C 0.3542(8) 0.1378(8) 0.5257(6) 0.067(4) Uani 1 1 d . . .
C86 C 0.1501(11) -0.0755(9) 0.6018(7) 0.092(6) Uani 1 1 d . . .
H184 H 0.1673 -0.1173 0.5858 0.110 Uiso 1 1 calc R . .
C34 C 0.6694(9) 0.3457(10) 0.4922(6) 0.081(5) Uani 1 1 d . . .
H185 H 0.7028 0.3088 0.5052 0.097 Uiso 1 1 calc R . .
C36 C 0.6469(13) 0.4558(12) 0.4498(7) 0.102(7) Uani 1 1 d . . .
H186 H 0.6652 0.4918 0.4347 0.122 Uiso 1 1 calc R . .
C6 C 0.3501(9) 0.2184(9) 0.7576(7) 0.076(5) Uani 1 1 d . . .
H187 H 0.2980 0.2227 0.7587 0.092 Uiso 1 1 calc R . .
C4 C 0.4625(12) 0.2324(10) 0.7962(7) 0.091(6) Uani 1 1 d . . .
H188 H 0.4869 0.2441 0.8238 0.109 Uiso 1 1 calc R . .
C44 C 0.6154(12) 0.2000(10) 0.4457(6) 0.095(6) Uani 1 1 d . . .
H189 H 0.6121 0.2419 0.4294 0.114 Uiso 1 1 calc R . .
C13 C 0.7990(10) 0.0183(9) 0.5661(5) 0.074(4) Uani 1 1 d . . .
H190 H 0.7529 0.0042 0.5686 0.088 Uiso 1 1 calc R . .
C52 C -0.0141(9) 0.2514(8) 0.4597(5) 0.066(4) Uani 1 1 d . . .
C47 C 0.3363(11) 0.3404(11) 0.5553(9) 0.099(6) Uani 1 1 d . . .
H192 H 0.3063 0.3580 0.5824 0.119 Uiso 1 1 calc R . .
C92 C -0.1912(8) 0.1531(9) 0.7159(6) 0.067(4) Uani 1 1 d . . .
H193 H -0.2421 0.1589 0.7246 0.080 Uiso 1 1 calc R . .
C11 C 0.9318(10) -0.0087(13) 0.5496(6) 0.102(7) Uani 1 1 d . . .
H194 H 0.9746 -0.0417 0.5424 0.122 Uiso 1 1 calc R . .
C54 C -0.1317(13) 0.2682(10) 0.4208(9) 0.105(7) Uani 1 1 d . . .
H195 H -0.1839 0.2755 0.4239 0.126 Uiso 1 1 calc R . .
C55 C -0.0991(15) 0.2636(10) 0.3757(7) 0.100(7) Uani 1 1 d . . .
H196 H -0.1283 0.2672 0.3478 0.120 Uiso 1 1 calc R . .
C24 C 0.6352(11) 0.3368(9) 0.8339(5) 0.077(5) Uani 1 1 d . . .
H197 H 0.6540 0.3314 0.8656 0.093 Uiso 1 1 calc R . .
C61 C 0.4146(12) 0.0923(12) 0.4516(8) 0.115(9) Uani 1 1 d . . .
H198 H 0.4567 0.0707 0.4334 0.138 Uiso 1 1 calc R . .
C62 C 0.3473(13) 0.1112(15) 0.4290(8) 0.132(10) Uani 1 1 d . . .
H199 H 0.3460 0.1034 0.3953 0.158 Uiso 1 1 calc R . .
C7 C 0.3911(8) 0.1924(8) 0.7152(6) 0.065(4) Uani 1 1 d . . .
H200 H 0.3672 0.1767 0.6887 0.078 Uiso 1 1 calc R . .
C42 C 0.6443(12) 0.0803(12) 0.4452(8) 0.104(7) Uani 1 1 d . . .
H201 H 0.6596 0.0390 0.4282 0.124 Uiso 1 1 calc R . .
C57 C 0.0220(11) 0.2466(10) 0.4121(6) 0.094(6) Uani 1 1 d . . .
H202 H 0.0742 0.2390 0.4087 0.112 Uiso 1 1 calc R . .
C38 C 0.5448(9) 0.4029(8) 0.4751(5) 0.067(4) Uani 1 1 d . . .
H203 H 0.4931 0.4050 0.4773 0.081 Uiso 1 1 calc R . .
C85 C 0.1243(11) -0.0745(8) 0.6486(7) 0.090(6) Uani 1 1 d . . .
H204 H 0.1253 -0.1159 0.6650 0.108 Uiso 1 1 calc R . .
C56 C -0.0228(15) 0.2536(10) 0.3712(6) 0.099(6) Uani 1 1 d . . .
H205 H -0.0002 0.2514 0.3399 0.118 Uiso 1 1 calc R . .
C5 C 0.3864(11) 0.2374(9) 0.7973(7) 0.085(5) Uani 1 1 d . . .
H206 H 0.3588 0.2540 0.8256 0.102 Uiso 1 1 calc R . .
O2 O 0.0997(8) 0.221(2) 0.4981(6) 0.31(2) Uani 1 1 d . . .
C43 C 0.6394(15) 0.1424(14) 0.4194(8) 0.134(10) Uani 1 1 d . . .
H208 H 0.6521 0.1435 0.3860 0.160 Uiso 1 1 calc R . .
C64 C 0.2862(8) 0.1536(9) 0.5035(6) 0.072(4) Uani 1 1 d . . .


_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
S8 C58' 1.660(15) . ?
S8 Ag4 2.715(4) . ?
C29 C30 1.36(2) . ?
C29 C28 1.47(2) . ?
C29 H211 0.9300 . ?
C50 C45 1.369(19) . ?
C50 C49 1.42(3) . ?
C50 H212 0.9300 . ?
C12 C11 1.36(3) . ?
C12 C13 1.36(2) . ?
C12 H213 0.9300 . ?
C13' C12' 1.36(3) . ?
C13' C14' 1.387(19) . ?
C13' H214 0.9300 . ?
C60 C61 1.38(3) . ?
C60 C59 1.40(2) . ?
C60 H215 0.9300 . ?
C102 C101 1.3900 . ?
C102 C103 1.37(3) . ?
C102 H216 0.9300 . ?
C101 C106 1.3900 . ?
C101 C107 1.50(4) . ?
C106 C105 1.3900 . ?
C106 H218 0.9300 . ?
C105 C104 1.3900 . ?
C105 H219 0.9300 . ?
C104 C103 1.31(4) . ?
C104 H220 0.9300 . ?
C107 H22A 0.9600 . ?
C107 H22B 0.9600 . ?
C107 H22C 0.9600 . ?
C103 H222 0.9300 . ?
C114 C113 1.48(2) . ?
C114 H11A 0.9600 . ?
C114 H11B 0.9600 . ?
C114 H11C 0.9600 . ?
C111 C109 1.472(17) . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C110 C109 1.450(18) . ?
C110 C108 1.83(4) 2_766 ?
C110 H110 0.9300 . ?
C112 C113 1.34(5) . ?
C112 C115 1.78(5) 2_565 ?
C112 H112 0.9300 . ?
C115 C113 1.48(6) . ?
C115 C112 1.78(5) 2_565 ?
C115 H115 0.9300 . ?
C108 C109 1.427(18) . ?
C108 C110 1.83(4) 2_766 ?
C108 H18' 0.9300 . ?
Ag3 S5 2.541(4) . ?
Ag3 P5 2.538(3) . ?
Ag3 P6 2.556(3) . ?
Ag3 S6 2.594(3) . ?
Ag4 P7 2.491(3) . ?
Ag4 P8 2.495(3) . ?
Ag4 S7 2.547(3) . ?
P6 C45' 1.813(11) . ?
P6 C33' 1.820(12) . ?
P6 C39' 1.834(11) . ?
P5 C27' 1.805(11) . ?
P5 C21' 1.841(11) . ?
P5 C15' 1.835(11) . ?
P8 C83' 1.819(12) . ?
P8 C95' 1.818(12) . ?
P8 C89' 1.833(12) . ?
P7 C77' 1.797(13) . ?
P7 C65' 1.833(13) . ?
P7 C71' 1.854(12) . ?
S7 C51' 1.699(12) . ?
S6 C8' 1.678(13) . ?
S5 C1' 1.651(13) . ?
C15' C20' 1.374(15) . ?
C15' C16' 1.380(16) . ?
C65' C66' 1.384(17) . ?
C65' C70' 1.386(17) . ?
N5 C8' 1.362(15) . ?
N5 C9' 1.372(16) . ?
N5 H004 0.8600 . ?
C20' C19' 1.391(17) . ?
C20' H005 0.9300 . ?
C18' C19' 1.37(2) . ?
C18' C17' 1.421(19) . ?
C18' H006 0.9300 . ?
C39' C40' 1.368(16) . ?
C39' C44' 1.388(15) . ?
C71' C72' 1.359(18) . ?
C71' C76' 1.373(17) . ?
C16' C17' 1.322(17) . ?
C16' H009 0.9300 . ?
C33' C34' 1.354(16) . ?
C33' C38' 1.393(17) . ?
C78' C79' 1.386(17) . ?
C78' C77' 1.401(15) . ?
C78' H011 0.9300 . ?
C77' C82' 1.390(17) . ?
C21' C22' 1.366(15) . ?
C21' C26' 1.393(15) . ?
C83' C84' 1.391(17) . ?
C83' C88' 1.404(16) . ?
C27' C28' 1.379(15) . ?
C27' C32' 1.370(17) . ?
C17' H016 0.9300 . ?
C64' C63' 1.38(2) . ?
C64' C59' 1.385(16) . ?
C64' N8 1.414(19) . ?
N6 C8' 1.365(15) . ?
N6 C14' 1.388(17) . ?
N6 H018 0.8600 . ?
O4 C51' 1.220(14) . ?
C70' C69' 1.401(17) . ?
C70' H020 0.9300 . ?
C95' 100' 1.401(19) . ?
C95' C96' 1.408(18) . ?
C34' C35' 1.372(19) . ?
C34' H022 0.9300 . ?
C59' N7 1.364(17) . ?
C59' C60' 1.40(2) . ?
N8 C58' 1.360(16) . ?
N8 H024 0.8600 . ?
C44' C43' 1.374(19) . ?
C44' H025 0.9300 . ?
C82' C81' 1.351(18) . ?
C82' H026 0.9300 . ?
C32' C31' 1.38(2) . ?
C32' H027 0.9300 . ?
C19' H028 0.9300 . ?
C40' C41' 1.384(18) . ?
C40' H029 0.9300 . ?
C22' C23' 1.376(18) . ?
C22' H030 0.9300 . ?
C51' C52' 1.526(17) . ?
C25' C24' 1.36(2) . ?
C25' C26' 1.387(16) . ?
C25' H032 0.9300 . ?
C42' C41' 1.347(19) . ?
C42' C43' 1.38(2) . ?
C42' H033 0.9300 . ?
C98' C97' 1.35(2) . ?
C98' C99' 1.37(2) . ?
C98' H034 0.9300 . ?
N7 C58' 1.339(16) . ?
N7 H035 0.8600 . ?
C43' H036 0.9300 . ?
C38' C37' 1.403(19) . ?
C38' H037 0.9300 . ?
C2' C3' 1.390(18) . ?
C2' C7' 1.383(18) . ?
C2' C1' 1.499(18) . ?
C29' C30' 1.37(2) . ?
C29' C28' 1.397(19) . ?
C29' H039 0.9300 . ?
C26' H040 0.9300 . ?
C28' H041 0.9300 . ?
C76' C75' 1.38(2) . ?
C76' H042 0.9300 . ?
C45' C46' 1.353(16) . ?
C45' C50' 1.407(17) . ?
C72' C73' 1.357(19) . ?
C72' H045 0.9300 . ?
C23' C24' 1.37(2) . ?
C23' H046 0.9300 . ?
C50' C49' 1.37(2) . ?
C50' H047 0.9300 . ?
C1' O3 1.209(18) . ?
C79' C80' 1.38(2) . ?
C79' H049 0.9300 . ?
C52' C53' 1.372(17) . ?
C52' C57' 1.383(17) . ?
C80' C81' 1.36(2) . ?
C80' H051 0.9300 . ?
C66' C67' 1.40(2) . ?
C66' H052 0.9300 . ?
C94' C93' 1.37(2) . ?
C94' C89' 1.394(18) . ?
C94' H053 0.9300 . ?
C73' C74' 1.38(2) . ?
C73' H054 0.9300 . ?
100' C99' 1.402(19) . ?
100' H055 0.9300 . ?
C89' C90' 1.371(18) . ?
C24' H057 0.9300 . ?
C35' C36' 1.37(2) . ?
C35' H058 0.9300 . ?
C46' C47' 1.379(18) . ?
C46' H059 0.9300 . ?
C9' C14' 1.38(2) . ?
C9' C10' 1.394(18) . ?
C67' C68' 1.36(3) . ?
C67' H061 0.9300 . ?
C61' C62' 1.35(2) . ?
C61' C60' 1.36(2) . ?
C61' H062 0.9300 . ?
C30' C31' 1.34(2) . ?
C30' H063 0.9300 . ?
C47' C48' 1.39(2) . ?
C47' H064 0.9300 . ?
C7' C6' 1.35(2) . ?
C7' H065 0.9300 . ?
C88' C87' 1.387(19) . ?
C88' H066 0.9300 . ?
C60' H067 0.9300 . ?
C75' C74' 1.37(2) . ?
C75' H068 0.9300 . ?
C96' C97' 1.41(2) . ?
C96' H070 0.9300 . ?
C84' C85' 1.41(2) . ?
C84' H071 0.9300 . ?
C99' H072 0.9300 . ?
C53' C54' 1.369(19) . ?
C53' H073 0.9300 . ?
C57' C56' 1.369(18) . ?
C57' H074 0.9300 . ?
C63' C62' 1.42(3) . ?
C63' H075 0.9300 . ?
C37' C36' 1.35(2) . ?
C37' H076 0.9300 . ?
C90' C91' 1.36(2) . ?
C90' H077 0.9300 . ?
C41' H078 0.9300 . ?
C81' H079 0.9300 . ?
C49' C48' 1.33(2) . ?
C49' H080 0.9300 . ?
C36' H081 0.9300 . ?
C6' C5' 1.39(2) . ?
C6' H083 0.9300 . ?
C87' C86' 1.31(2) . ?
C87' H084 0.9300 . ?
C10' C11' 1.39(3) . ?
C10' H085 0.9300 . ?
C97' H086 0.9300 . ?
C55' C56' 1.35(2) . ?
C55' C54' 1.40(2) . ?
C55' H087 0.9300 . ?
C31' H088 0.9300 . ?
C85' C86' 1.37(2) . ?
C85' H089 0.9300 . ?
C3' C4' 1.38(2) . ?
C3' H090 0.9300 . ?
C92' C93' 1.40(3) . ?
C92' C91' 1.42(3) . ?
C92' H091 0.9300 . ?
C54' H092 0.9300 . ?
C4' C5' 1.36(2) . ?
C4' H093 0.9300 . ?
C62' H094 0.9300 . ?
C86' H095 0.9300 . ?
C68' C69' 1.430(16) . ?
C68' H097 0.9300 . ?
C56' H098 0.9300 . ?
C5' H099 0.9300 . ?
C69' H100 0.9300 . ?
C48' H101 0.9300 . ?
C12' C11' 1.38(3) . ?
C12' H102 0.9300 . ?
C74' H103 0.9300 . ?
C91' H104 0.9300 . ?
C93' H105 0.9300 . ?
C11' H106 0.9300 . ?
Ag2 P4 2.535(3) . ?
Ag2 P3 2.534(3) . ?
Ag2 S3 2.545(4) . ?
Ag2 S4 2.596(3) . ?
Ag1 P1 2.486(3) . ?
Ag1 P2 2.497(3) . ?
Ag1 S1 2.621(3) . ?
Ag1 S2 2.641(4) . ?
P1 C15 1.810(13) . ?
P1 C27 1.829(11) . ?
P1 C21 1.863(12) . ?
P4 C95 1.807(12) . ?
P4 C89 1.817(11) . ?
P4 C83 1.826(11) . ?
P3 C71 1.830(11) . ?
P3 C77 1.841(11) . ?
P3 C65 1.839(11) . ?
P2 C45 1.796(14) . ?
P2 C33 1.820(14) . ?
P2 C39 1.828(14) . ?
S1 C1 1.712(13) . ?
S4 C58 1.677(13) . ?
S2 C8 1.644(16) . ?
S3 C51 1.663(15) . ?
N2 C8 1.365(17) . ?
N2 C14 1.377(17) . ?
N2 H108 0.8600 . ?
C79 C80 1.317(18) . ?
C79 C78 1.494(19) . ?
C79 H109 0.9300 . ?
C89 C90 1.385(15) . ?
C89 C94 1.392(17) . ?
C71 C72 1.384(16) . ?
C71 C76 1.397(14) . ?
C78 C77 1.404(16) . ?
C78 H12' 0.9300 . ?
C77 C82 1.380(14) . ?
C95 C100 1.393(16) . ?
C95 C96 1.383(18) . ?
C83 C84 1.393(17) . ?
C83 C88 1.391(17) . ?
C27 C32 1.394(16) . ?
C27 C28 1.394(18) . ?
C81 C82 1.355(16) . ?
C81 C80 1.404(18) . ?
C81 H117 0.9300 . ?
N3 C58 1.358(15) . ?
N3 C59 1.377(18) . ?
N3 H118 0.8600 . ?
O1 C1 1.236(15) . ?
C76 C75 1.410(18) . ?
C76 H120 0.9300 . ?
C14 C13 1.36(2) . ?
C14 C9 1.390(19) . ?
C15 C20 1.408(17) . ?
C15 C16 1.407(18) . ?
C90 C91 1.372(19) . ?
C90 H123 0.9300 . ?
N1 C8 1.335(16) . ?
N1 C9 1.35(2) . ?
N1 H124 0.8600 . ?
C100 C99 1.346(18) . ?
C100 H125 0.9300 . ?
C58 N4 1.347(15) . ?
C9 C10 1.40(2) . ?
C82 H128 0.9300 . ?
C22 C23 1.365(19) . ?
C22 C21 1.383(18) . ?
C22 H129 0.9300 . ?
C21 C26 1.360(16) . ?
C94 C93 1.356(18) . ?
C94 H131 0.9300 . ?
C96 C97 1.395(18) . ?
C96 H132 0.9300 . ?
C72 C73 1.387(18) . ?
C30 C31 1.35(2) . ?
C30 H135 0.9300 . ?
C39 C40 1.37(2) . ?
C39 C44 1.378(18) . ?
C80 H137 0.9300 . ?
C74 C73 1.36(2) . ?
C74 C75 1.39(2) . ?
C74 H138 0.9300 . ?
C10 C11 1.41(3) . ?
C10 H139 0.9300 . ?
C2 C3 1.358(18) . ?
C2 C7 1.380(18) . ?
C2 C1 1.538(17) . ?
C26 C25 1.397(19) . ?
C26 H141 0.9300 . ?
C32 C31 1.380(17) . ?
C32 H142 0.9300 . ?
C88 C87 1.38(2) . ?
C88 H143 0.9300 . ?
C91 C92 1.34(2) . ?
C91 H145 0.9300 . ?
C20 C19 1.369(19) . ?
C20 H146 0.9300 . ?
C75 H147 0.9300 . ?
C66 C67 1.380(17) . ?
C66 C65 1.386(16) . ?
C66 H148 0.9300 . ?
C65 C70 1.397(17) . ?
C3 C4 1.41(2) . ?
C3 H150 0.9300 . ?
C93 C92 1.38(2) . ?
C93 H151 0.9300 . ?
N4 C64 1.364(18) . ?
N4 H152 0.8600 . ?
C97 C98 1.38(2) . ?
C97 H153 0.9300 . ?
C69 C68 1.35(2) . ?
C69 C70 1.401(17) . ?
C69 H154 0.9300 . ?
C67 C68 1.36(2) . ?
C67 H155 0.9300 . ?
C31 H156 0.9300 . ?
C98 C99 1.35(2) . ?
C98 H157 0.9300 . ?
C28 H158 0.9300 . ?
C16 C17 1.376(19) . ?
C16 H159 0.9300 . ?
C87 C86 1.39(2) . ?
C87 H160 0.9300 . ?
C25 C24 1.35(2) . ?
C25 H161 0.9300 . ?
C73 H162 0.9300 . ?
C33 C38 1.38(2) . ?
C33 C34 1.38(2) . ?
C19 C18 1.35(2) . ?
C19 H164 0.9300 . ?
C48 C49 1.36(3) . ?
C48 C47 1.33(3) . ?
C48 H165 0.9300 . ?
C68 H166 0.9300 . ?
C45 C46 1.394(19) . ?
C99 H168 0.9300 . ?
C17 C18 1.33(2) . ?
C17 H169 0.9300 . ?
C84 C85 1.37(2) . ?
C84 H170 0.9300 . ?
C70 H171 0.9300 . ?
C23 C24 1.40(2) . ?
C23 H172 0.9300 . ?
C51 O2 1.135(19) . ?
C51 C52 1.512(19) . ?
C18 H174 0.9300 . ?
C37 C36 1.32(3) . ?
C37 C38 1.41(2) . ?
C37 H175 0.9300 . ?
C41 C40 1.38(2) . ?
C41 C42 1.39(3) . ?
C41 H176 0.9300 . ?
C49 H177 0.9300 . ?
C63 C64 1.40(2) . ?
C63 C62 1.39(3) . ?
C63 H178 0.9300 . ?
C40 H179 0.9300 . ?
C53 C52 1.34(2) . ?
C53 C54 1.38(2) . ?
C53 H180 0.9300 . ?
C46 C47 1.36(2) . ?
C46 H181 0.9300 . ?
C35 C36 1.37(3) . ?
C35 C34 1.42(2) . ?
C35 H182 0.9300 . ?
C59 C64 1.37(2) . ?
C86 C85 1.34(2) . ?
C86 H184 0.9300 . ?
C34 H185 0.9300 . ?
C36 H186 0.9300 . ?
C6 C5 1.37(2) . ?
C6 C7 1.40(2) . ?
C6 H187 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H188 0.9300 . ?
C44 C43 1.34(3) . ?
C44 H189 0.9300 . ?
C13 H190 0.9300 . ?
C52 C57 1.43(2) . ?
C47 H192 0.9300 . ?
C92 H193 0.9300 . ?
C11 H194 0.9300 . ?
C54 C55 1.34(3) . ?
C54 H195 0.9300 . ?
C55 C56 1.36(3) . ?
C55 H196 0.9300 . ?
C24 H197 0.9300 . ?
C61 C62 1.37(3) . ?
C61 H198 0.9300 . ?
C62 H199 0.9300 . ?
C7 H200 0.9300 . ?
C42 C43 1.40(3) . ?
C42 H201 0.9300 . ?
C57 C56 1.38(3) . ?
C57 H202 0.9300 . ?
C38 H203 0.9300 . ?
C85 H204 0.9300 . ?
C56 H205 0.9300 . ?
C5 H206 0.9300 . ?
C43 H208 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C58' S8 Ag4 104.8(4) . . ?
C30 C29 C28 117.3(16) . . ?
C30 C29 H211 121.4 . . ?
C28 C29 H211 121.4 . . ?
C45 C50 C49 119.7(18) . . ?
C45 C50 H212 120.2 . . ?
C49 C50 H212 120.2 . . ?
C11 C12 C13 123.1(19) . . ?
C11 C12 H213 118.4 . . ?
C13 C12 H213 118.4 . . ?
C12' C13' C14' 116.8(19) . . ?
C12' C13' H214 121.6 . . ?
C14' C13' H214 121.6 . . ?
C61 C60 C59 115.8(18) . . ?
C61 C60 H215 122.1 . . ?
C59 C60 H215 122.1 . . ?
C101 C102 C103 115.4(18) . . ?
C101 C102 H216 122.3 . . ?
C103 C102 H216 122.3 . . ?
C106 C101 C102 120.0 . . ?
C106 C101 C107 115(3) . . ?
C102 C101 C107 125(3) . . ?
C101 C106 C105 120.0 . . ?
C101 C106 H218 120.0 . . ?
C105 C106 H218 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H219 120.0 . . ?
C106 C105 H219 120.0 . . ?
C103 C104 C105 116.5(15) . . ?
C103 C104 H220 121.7 . . ?
C105 C104 H220 121.7 . . ?
C101 C107 H22A 109.5 . . ?
C101 C107 H22B 109.5 . . ?
H22A C107 H22B 109.5 . . ?
C101 C107 H22C 109.5 . . ?
H22A C107 H22C 109.5 . . ?
H22B C107 H22C 109.5 . . ?
C104 C103 C102 128(3) . . ?
C104 C103 H222 116.0 . . ?
C102 C103 H222 116.0 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C110 C108 124(3) . 2_766 ?
C109 C110 H110 118.2 . . ?
C108 C110 H110 118.2 2_766 . ?
C113 C112 C115 133(4) . 2_565 ?
C113 C112 H112 113.7 . . ?
C115 C112 H112 113.7 2_565 . ?
C113 C115 C112 128(3) . 2_565 ?
C113 C115 H115 115.8 . . ?
C112 C115 H115 115.8 2_565 . ?
C109 C108 C110 129(3) . 2_766 ?
C109 C108 H18' 115.4 . . ?
C110 C108 H18' 115.4 2_766 . ?
C112 C113 C114 137(6) . . ?
C112 C113 C115 99(3) . . ?
C114 C113 C115 123(5) . . ?
C108 C109 C110 107.0(17) . . ?
C108 C109 C111 127(3) . . ?
C110 C109 C111 126(3) . . ?
S5 Ag3 P5 108.70(19) . . ?
S5 Ag3 P6 101.61(16) . . ?
P5 Ag3 P6 116.28(9) . . ?
S5 Ag3 S6 127.13(13) . . ?
P5 Ag3 S6 102.10(10) . . ?
P6 Ag3 S6 101.74(11) . . ?
P7 Ag4 P8 120.47(10) . . ?
P7 Ag4 S7 106.99(11) . . ?
P8 Ag4 S7 120.27(10) . . ?
P7 Ag4 S8 101.63(11) . . ?
P8 Ag4 S8 102.13(11) . . ?
S7 Ag4 S8 101.47(12) . . ?
C45' P6 C33' 101.9(5) . . ?
C45' P6 C39' 105.5(5) . . ?
C33' P6 C39' 103.3(5) . . ?
C45' P6 Ag3 117.9(4) . . ?
C33' P6 Ag3 115.6(4) . . ?
C39' P6 Ag3 111.1(4) . . ?
C27' P5 C21' 103.1(5) . . ?
C27' P5 C15' 104.1(5) . . ?
C21' P5 C15' 102.7(5) . . ?
C27' P5 Ag3 114.6(4) . . ?
C21' P5 Ag3 114.3(3) . . ?
C15' P5 Ag3 116.4(3) . . ?
C83' P8 C95' 103.4(5) . . ?
C83' P8 C89' 103.6(5) . . ?
C95' P8 C89' 104.6(6) . . ?
C83' P8 Ag4 115.5(4) . . ?
C95' P8 Ag4 113.7(4) . . ?
C89' P8 Ag4 114.7(4) . . ?
C77' P7 C65' 105.0(5) . . ?
C77' P7 C71' 103.4(5) . . ?
C65' P7 C71' 103.3(5) . . ?
C77' P7 Ag4 112.7(4) . . ?
C65' P7 Ag4 115.1(3) . . ?
C71' P7 Ag4 115.9(4) . . ?
C51' S7 Ag4 101.7(4) . . ?
C8' S6 Ag3 109.9(4) . . ?
C1' S5 Ag3 120.4(5) . . ?
C20' C15' C16' 118.1(10) . . ?
C20' C15' P5 121.9(9) . . ?
C16' C15' P5 119.9(8) . . ?
C66' C65' C70' 119.9(12) . . ?
C66' C65' P7 116.9(11) . . ?
C70' C65' P7 123.2(8) . . ?
C8' N5 C9' 111.3(11) . . ?
C8' N5 H004 124.4 . . ?
C9' N5 H004 124.4 . . ?
C15' C20' C19' 120.3(12) . . ?
C15' C20' H005 119.8 . . ?
C19' C20' H005 119.8 . . ?
C19' C18' C17' 117.4(12) . . ?
C19' C18' H006 121.3 . . ?
C17' C18' H006 121.3 . . ?
C40' C39' C44' 117.9(11) . . ?
C40' C39' P6 116.3(9) . . ?
C44' C39' P6 125.8(9) . . ?
C72' C71' C76' 119.3(13) . . ?
C72' C71' P7 118.0(9) . . ?
C76' C71' P7 122.7(11) . . ?
C17' C16' C15' 122.5(12) . . ?
C17' C16' H009 118.7 . . ?
C15' C16' H009 118.7 . . ?
C34' C33' C38' 118.1(12) . . ?
C34' C33' P6 126.2(10) . . ?
C38' C33' P6 115.5(9) . . ?
C79' C78' C77' 122.1(12) . . ?
C79' C78' H011 119.0 . . ?
C77' C78' H011 119.0 . . ?
C82' C77' C78' 116.5(12) . . ?
C82' C77' P7 119.2(9) . . ?
C78' C77' P7 124.3(9) . . ?
C22' C21' C26' 119.2(10) . . ?
C22' C21' P5 118.3(9) . . ?
C26' C21' P5 122.5(8) . . ?
C84' C83' C88' 118.0(12) . . ?
C84' C83' P8 124.3(10) . . ?
C88' C83' P8 117.3(9) . . ?
C28' C27' C32' 117.2(11) . . ?
C28' C27' P5 124.2(9) . . ?
C32' C27' P5 118.6(9) . . ?
C16' C17' C18' 120.5(12) . . ?
C16' C17' H016 119.7 . . ?
C18' C17' H016 119.7 . . ?
C63' C64' C59' 124.0(16) . . ?
C63' C64' N8 132.2(14) . . ?
C59' C64' N8 103.7(12) . . ?
C8' N6 C14' 110.8(11) . . ?
C8' N6 H018 124.6 . . ?
C14' N6 H018 124.6 . . ?
C65' C70' C69' 119.4(12) . . ?
C65' C70' H020 120.3 . . ?
C69' C70' H020 120.3 . . ?
100' C95' C96' 117.6(12) . . ?
100' C95' P8 123.7(10) . . ?
C96' C95' P8 118.0(10) . . ?
C33' C34' C35' 122.8(14) . . ?
C33' C34' H022 118.6 . . ?
C35' C34' H022 118.6 . . ?
N7 C59' C64' 108.0(13) . . ?
N7 C59' C60' 133.9(12) . . ?
C64' C59' C60' 118.1(13) . . ?
C58' N8 C64' 111.3(11) . . ?
C58' N8 H024 124.3 . . ?
C64' N8 H024 124.3 . . ?
C43' C44' C39' 120.2(12) . . ?
C43' C44' H025 119.9 . . ?
C39' C44' H025 119.9 . . ?
C81' C82' C77' 121.6(12) . . ?
C81' C82' H026 119.2 . . ?
C77' C82' H026 119.2 . . ?
C31' C32' C27' 122.5(12) . . ?
C31' C32' H027 118.7 . . ?
C27' C32' H027 118.7 . . ?
C18' C19' C20' 120.9(13) . . ?
C18' C19' H028 119.6 . . ?
C20' C19' H028 119.6 . . ?
C39' C40' C41' 121.1(12) . . ?
C39' C40' H029 119.4 . . ?
C41' C40' H029 119.4 . . ?
C21' C22' C23' 120.7(12) . . ?
C21' C22' H030 119.7 . . ?
C23' C22' H030 119.7 . . ?
O4 C51' C52' 117.8(11) . . ?
O4 C51' S7 124.8(10) . . ?
C52' C51' S7 117.4(8) . . ?
C24' C25' C26' 120.9(13) . . ?
C24' C25' H032 119.5 . . ?
C26' C25' H032 119.5 . . ?
C41' C42' C43' 118.5(13) . . ?
C41' C42' H033 120.8 . . ?
C43' C42' H033 120.8 . . ?
C97' C98' C99' 121.3(15) . . ?
C97' C98' H034 119.4 . . ?
C99' C98' H034 119.4 . . ?
C58' N7 C59' 111.8(10) . . ?
C58' N7 H035 124.1 . . ?
C59' N7 H035 124.1 . . ?
C44' C43' C42' 121.1(12) . . ?
C44' C43' H036 119.4 . . ?
C42' C43' H036 119.4 . . ?
C37' C38' C33' 119.1(13) . . ?
C37' C38' H037 120.4 . . ?
C33' C38' H037 120.4 . . ?
C3' C2' C7' 116.5(13) . . ?
C3' C2' C1' 118.7(13) . . ?
C7' C2' C1' 124.8(12) . . ?
C30' C29' C28' 122.0(12) . . ?
C30' C29' H039 119.0 . . ?
C28' C29' H039 119.0 . . ?
C25' C26' C21' 119.2(11) . . ?
C25' C26' H040 120.4 . . ?
C21' C26' H040 120.4 . . ?
C27' C28' C29' 119.4(12) . . ?
C27' C28' H041 120.3 . . ?
C29' C28' H041 120.3 . . ?
C71' C76' C75' 120.9(15) . . ?
C71' C76' H042 119.6 . . ?
C75' C76' H042 119.6 . . ?
N5 C8' N6 104.8(11) . . ?
N5 C8' S6 126.7(9) . . ?
N6 C8' S6 128.4(10) . . ?
C46' C45' C50' 117.9(11) . . ?
C46' C45' P6 120.3(10) . . ?
C50' C45' P6 121.8(9) . . ?
C71' C72' C73' 120.4(14) . . ?
C71' C72' H045 119.8 . . ?
C73' C72' H045 119.8 . . ?
C22' C23' C24' 120.6(13) . . ?
C22' C23' H046 119.7 . . ?
C24' C23' H046 119.7 . . ?
C49' C50' C45' 119.7(14) . . ?
C49' C50' H047 120.2 . . ?
C45' C50' H047 120.2 . . ?
O3 C1' C2' 118.1(13) . . ?
O3 C1' S5 120.8(12) . . ?
C2' C1' S5 120.9(10) . . ?
C80' C79' C78' 118.5(12) . . ?
C80' C79' H049 120.8 . . ?
C78' C79' H049 120.8 . . ?
C53' C52' C57' 117.4(12) . . ?
C53' C52' C51' 123.2(11) . . ?
C57' C52' C51' 119.4(11) . . ?
C81' C80' C79' 120.0(13) . . ?
C81' C80' H051 120.0 . . ?
C79' C80' H051 120.0 . . ?
C65' C66' C67' 117.1(16) . . ?
C65' C66' H052 121.5 . . ?
C67' C66' H052 121.5 . . ?
C93' C94' C89' 120.0(15) . . ?
C93' C94' H053 120.0 . . ?
C89' C94' H053 120.0 . . ?
C72' C73' C74' 120.9(16) . . ?
C72' C73' H054 119.5 . . ?
C74' C73' H054 119.5 . . ?
C99' 100' C95' 121.8(14) . . ?
C99' 100' H055 119.1 . . ?
C95' 100' H055 119.1 . . ?
C90' C89' C94' 119.0(13) . . ?
C90' C89' P8 124.6(12) . . ?
C94' C89' P8 116.5(10) . . ?
C25' C24' C23' 119.4(13) . . ?
C25' C24' H057 120.3 . . ?
C23' C24' H057 120.3 . . ?
C34' C35' C36' 119.0(14) . . ?
C34' C35' H058 120.5 . . ?
C36' C35' H058 120.5 . . ?
C45' C46' C47' 122.6(14) . . ?
C45' C46' H059 118.7 . . ?
C47' C46' H059 118.7 . . ?
N5 C9' C14' 106.9(11) . . ?
N5 C9' C10' 131.9(14) . . ?
C14' C9' C10' 121.2(14) . . ?
C68' C67' C66' 127.4(15) . . ?
C68' C67' H061 116.3 . . ?
C66' C67' H061 116.3 . . ?
C62' C61' C60' 122.6(18) . . ?
C62' C61' H062 118.7 . . ?
C60' C61' H062 118.7 . . ?
C31' C30' C29' 118.3(14) . . ?
C31' C30' H063 120.8 . . ?
C29' C30' H063 120.8 . . ?
C46' C47' C48' 117.4(15) . . ?
C46' C47' H064 121.3 . . ?
C48' C47' H064 121.3 . . ?
C6' C7' C2' 122.5(15) . . ?
C6' C7' H065 118.8 . . ?
C2' C7' H065 118.8 . . ?
C87' C88' C83' 120.1(13) . . ?
C87' C88' H066 119.9 . . ?
C83' C88' H066 119.9 . . ?
C61' C60' C59' 118.7(15) . . ?
C61' C60' H067 120.6 . . ?
C59' C60' H067 120.6 . . ?
C74' C75' C76' 119.5(14) . . ?
C74' C75' H068 120.3 . . ?
C76' C75' H068 120.3 . . ?
N7 C58' N8 105.2(12) . . ?
N7 C58' S8 127.7(10) . . ?
N8 C58' S8 127.1(11) . . ?
C97' C96' C95' 119.0(15) . . ?
C97' C96' H070 120.5 . . ?
C95' C96' H070 120.5 . . ?
C83' C84' C85' 118.9(15) . . ?
C83' C84' H071 120.5 . . ?
C85' C84' H071 120.5 . . ?
C98' C99' 100' 118.6(15) . . ?
C98' C99' H072 120.7 . . ?
100' C99' H072 120.7 . . ?
C52' C53' C54' 122.2(13) . . ?
C52' C53' H073 118.9 . . ?
C54' C53' H073 118.9 . . ?
C56' C57' C52' 120.8(14) . . ?
C56' C57' H074 119.6 . . ?
C52' C57' H074 119.6 . . ?
C64' C63' C62' 115.3(16) . . ?
C64' C63' H075 122.3 . . ?
C62' C63' H075 122.3 . . ?
C36' C37' C38' 120.5(15) . . ?
C36' C37' H076 119.8 . . ?
C38' C37' H076 119.8 . . ?
C91' C90' C89' 123.9(17) . . ?
C91' C90' H077 118.1 . . ?
C89' C90' H077 118.1 . . ?
C42' C41' C40' 121.1(13) . . ?
C42' C41' H078 119.5 . . ?
C40' C41' H078 119.5 . . ?
C82' C81' C80' 121.3(14) . . ?
C82' C81' H079 119.3 . . ?
C80' C81' H079 119.3 . . ?
C48' C49' C50' 121.0(16) . . ?
C48' C49' H080 119.5 . . ?
C50' C49' H080 119.5 . . ?
C37' C36' C35' 120.3(14) . . ?
C37' C36' H081 119.8 . . ?
C35' C36' H081 119.8 . . ?
C9' C14' N6 106.1(12) . . ?
C9' C14' C13' 122.0(14) . . ?
N6 C14' C13' 131.9(15) . . ?
C7' C6' C5' 119.4(16) . . ?
C7' C6' H083 120.3 . . ?
C5' C6' H083 120.3 . . ?
C86' C87' C88' 121.4(15) . . ?
C86' C87' H084 119.3 . . ?
C88' C87' H084 119.3 . . ?
C9' C10' C11' 116.0(18) . . ?
C9' C10' H085 122.0 . . ?
C11' C10' H085 122.0 . . ?
C98' C97' C96' 121.6(16) . . ?
C98' C97' H086 119.2 . . ?
C96' C97' H086 119.2 . . ?
C56' C55' C54' 118.9(14) . . ?
C56' C55' H087 120.6 . . ?
C54' C55' H087 120.6 . . ?
C30' C31' C32' 120.4(15) . . ?
C30' C31' H088 119.8 . . ?
C32' C31' H088 119.8 . . ?
C86' C85' C84' 120.8(16) . . ?
C86' C85' H089 119.6 . . ?
C84' C85' H089 119.6 . . ?
C4' C3' C2' 122.4(16) . . ?
C4' C3' H090 118.8 . . ?
C2' C3' H090 118.8 . . ?
C93' C92' C91' 121.1(17) . . ?
C93' C92' H091 119.5 . . ?
C91' C92' H091 119.5 . . ?
C53' C54' C55' 119.2(14) . . ?
C53' C54' H092 120.4 . . ?
C55' C54' H092 120.4 . . ?
C5' C4' C3' 118.6(16) . . ?
C5' C4' H093 120.7 . . ?
C3' C4' H093 120.7 . . ?
C61' C62' C63' 121.1(16) . . ?
C61' C62' H094 119.4 . . ?
C63' C62' H094 119.4 . . ?
C87' C86' C85' 120.7(16) . . ?
C87' C86' H095 119.7 . . ?
C85' C86' H095 119.7 . . ?
C67' C68' C69' 111.6(16) . . ?
C67' C68' H097 124.2 . . ?
C69' C68' H097 124.2 . . ?
C55' C56' C57' 121.5(14) . . ?
C55' C56' H098 119.3 . . ?
C57' C56' H098 119.3 . . ?
C4' C5' C6' 120.6(15) . . ?
C4' C5' H099 119.7 . . ?
C6' C5' H099 119.7 . . ?
C70' C69' C68' 123.4(15) . . ?
C70' C69' H100 118.3 . . ?
C68' C69' H100 118.3 . . ?
C49' C48' C47' 121.3(15) . . ?
C49' C48' H101 119.3 . . ?
C47' C48' H101 119.3 . . ?
C13' C12' C11' 122.0(19) . . ?
C13' C12' H102 119.0 . . ?
C11' C12' H102 119.0 . . ?
C75' C74' C73' 119.0(14) . . ?
C75' C74' H103 120.5 . . ?
C73' C74' H103 120.5 . . ?
C90' C91' C92' 116.4(17) . . ?
C90' C91' H104 121.8 . . ?
C92' C91' H104 121.8 . . ?
C94' C93' C92' 119.7(19) . . ?
C94' C93' H105 120.2 . . ?
C92' C93' H105 120.2 . . ?
C12' C11' C10' 121.9(17) . . ?
C12' C11' H106 119.0 . . ?
C10' C11' H106 119.0 . . ?
P4 Ag2 P3 117.67(9) . . ?
P4 Ag2 S3 108.21(16) . . ?
P3 Ag2 S3 103.78(17) . . ?
P4 Ag2 S4 102.68(11) . . ?
P3 Ag2 S4 98.55(11) . . ?
S3 Ag2 S4 126.75(13) . . ?
P1 Ag1 P2 121.22(11) . . ?
P1 Ag1 S1 110.81(11) . . ?
P2 Ag1 S1 114.89(12) . . ?
P1 Ag1 S2 103.02(12) . . ?
P2 Ag1 S2 103.33(12) . . ?
S1 Ag1 S2 100.01(12) . . ?
C15 P1 C27 104.4(5) . . ?
C15 P1 C21 103.1(6) . . ?
C27 P1 C21 102.9(5) . . ?
C15 P1 Ag1 110.9(4) . . ?
C27 P1 Ag1 120.0(3) . . ?
C21 P1 Ag1 113.9(4) . . ?
C95 P4 C89 103.6(5) . . ?
C95 P4 C83 101.2(5) . . ?
C89 P4 C83 105.7(5) . . ?
C95 P4 Ag2 113.0(4) . . ?
C89 P4 Ag2 112.5(4) . . ?
C83 P4 Ag2 119.2(4) . . ?
C71 P3 C77 103.1(5) . . ?
C71 P3 C65 103.2(5) . . ?
C77 P3 C65 103.0(5) . . ?
C71 P3 Ag2 114.6(3) . . ?
C77 P3 Ag2 116.8(3) . . ?
C65 P3 Ag2 114.5(4) . . ?
C45 P2 C33 104.4(6) . . ?
C45 P2 C39 104.1(7) . . ?
C33 P2 C39 103.8(6) . . ?
C45 P2 Ag1 116.8(4) . . ?
C33 P2 Ag1 111.6(4) . . ?
C39 P2 Ag1 114.7(5) . . ?
C1 S1 Ag1 94.6(4) . . ?
C58 S4 Ag2 110.8(4) . . ?
C8 S2 Ag1 105.4(5) . . ?
C51 S3 Ag2 120.8(5) . . ?
C8 N2 C14 112.0(11) . . ?
C8 N2 H108 124.0 . . ?
C14 N2 H108 124.0 . . ?
C80 C79 C78 114.2(12) . . ?
C80 C79 H109 122.9 . . ?
C78 C79 H109 122.9 . . ?
C90 C89 C94 116.6(11) . . ?
C90 C89 P4 127.5(9) . . ?
C94 C89 P4 115.9(9) . . ?
C72 C71 C76 119.4(11) . . ?
C72 C71 P3 118.3(8) . . ?
C76 C71 P3 122.3(9) . . ?
C77 C78 C79 120.0(11) . . ?
C77 C78 H12' 120.0 . . ?
C79 C78 H12' 120.0 . . ?
C82 C77 C78 119.6(11) . . ?
C82 C77 P3 122.7(9) . . ?
C78 C77 P3 117.7(8) . . ?
C100 C95 C96 116.0(11) . . ?
C100 C95 P4 126.1(10) . . ?
C96 C95 P4 117.9(9) . . ?
C84 C83 C88 119.6(12) . . ?
C84 C83 P4 122.7(9) . . ?
C88 C83 P4 117.6(10) . . ?
C32 C27 C28 116.7(11) . . ?
C32 C27 P1 124.4(9) . . ?
C28 C27 P1 118.7(10) . . ?
C82 C81 C80 119.2(11) . . ?
C82 C81 H117 120.4 . . ?
C80 C81 H117 120.4 . . ?
C58 N3 C59 110.2(11) . . ?
C58 N3 H118 124.9 . . ?
C59 N3 H118 124.9 . . ?
C71 C76 C75 119.3(11) . . ?
C71 C76 H120 120.3 . . ?
C75 C76 H120 120.3 . . ?
C13 C14 N2 133.6(14) . . ?
C13 C14 C9 122.2(14) . . ?
N2 C14 C9 104.2(14) . . ?
C20 C15 C16 116.9(12) . . ?
C20 C15 P1 119.0(10) . . ?
C16 C15 P1 124.0(10) . . ?
C91 C90 C89 120.4(13) . . ?
C91 C90 H123 119.8 . . ?
C89 C90 H123 119.8 . . ?
C8 N1 C9 112.2(12) . . ?
C8 N1 H124 123.9 . . ?
C9 N1 H124 123.9 . . ?
C99 C100 C95 123.2(13) . . ?
C99 C100 H125 118.4 . . ?
C95 C100 H125 118.4 . . ?
N4 C58 N3 105.3(11) . . ?
N4 C58 S4 128.2(9) . . ?
N3 C58 S4 126.4(9) . . ?
N1 C9 C14 107.3(12) . . ?
N1 C9 C10 133.4(15) . . ?
C14 C9 C10 119.2(17) . . ?
C81 C82 C77 120.6(12) . . ?
C81 C82 H128 119.7 . . ?
C77 C82 H128 119.7 . . ?
C23 C22 C21 119.0(14) . . ?
C23 C22 H129 120.5 . . ?
C21 C22 H129 120.5 . . ?
C26 C21 C22 120.1(12) . . ?
C26 C21 P1 122.7(11) . . ?
C22 C21 P1 117.2(9) . . ?
C93 C94 C89 122.0(13) . . ?
C93 C94 H131 119.0 . . ?
C89 C94 H131 119.0 . . ?
C95 C96 C97 121.5(13) . . ?
C95 C96 H132 119.2 . . ?
C97 C96 H132 119.2 . . ?
N1 C8 N2 104.2(13) . . ?
N1 C8 S2 127.2(12) . . ?
N2 C8 S2 128.6(10) . . ?
C73 C72 C71 120.2(12) . . ?
C29 C30 C31 120.3(14) . . ?
C29 C30 H135 119.8 . . ?
C31 C30 H135 119.8 . . ?
C40 C39 C44 117.9(14) . . ?
C40 C39 P2 117.8(9) . . ?
C44 C39 P2 124.3(13) . . ?
C79 C80 C81 125.6(12) . . ?
C79 C80 H137 117.2 . . ?
C81 C80 H137 117.2 . . ?
C73 C74 C75 119.0(13) . . ?
C73 C74 H138 120.5 . . ?
C75 C74 H138 120.5 . . ?
C9 C10 C11 118.1(16) . . ?
C9 C10 H139 120.9 . . ?
C11 C10 H139 120.9 . . ?
C3 C2 C7 120.9(13) . . ?
C3 C2 C1 121.3(12) . . ?
C7 C2 C1 117.7(12) . . ?
C21 C26 C25 121.2(14) . . ?
C21 C26 H141 119.4 . . ?
C25 C26 H141 119.4 . . ?
C31 C32 C27 120.3(12) . . ?
C31 C32 H142 119.8 . . ?
C27 C32 H142 119.8 . . ?
C87 C88 C83 119.0(15) . . ?
C87 C88 H143 120.5 . . ?
C83 C88 H143 120.5 . . ?
O1 C1 C2 118.7(12) . . ?
O1 C1 S1 123.4(10) . . ?
C2 C1 S1 117.9(9) . . ?
C92 C91 C90 122.1(13) . . ?
C92 C91 H145 118.9 . . ?
C90 C91 H145 118.9 . . ?
C19 C20 C15 119.7(13) . . ?
C19 C20 H146 120.1 . . ?
C15 C20 H146 120.1 . . ?
C74 C75 C76 120.4(12) . . ?
C74 C75 H147 119.8 . . ?
C76 C75 H147 119.8 . . ?
C67 C66 C65 120.6(13) . . ?
C67 C66 H148 119.7 . . ?
C65 C66 H148 119.7 . . ?
C66 C65 C70 119.5(11) . . ?
C66 C65 P3 123.9(10) . . ?
C70 C65 P3 116.6(9) . . ?
C2 C3 C4 119.8(14) . . ?
C2 C3 H150 120.1 . . ?
C4 C3 H150 120.1 . . ?
C94 C93 C92 120.1(15) . . ?
C94 C93 H151 120.0 . . ?
C92 C93 H151 120.0 . . ?
C58 N4 C64 111.3(11) . . ?
C58 N4 H152 124.3 . . ?
C64 N4 H152 124.3 . . ?
C98 C97 C96 118.6(14) . . ?
C98 C97 H153 120.7 . . ?
C96 C97 H153 120.7 . . ?
C68 C69 C70 120.3(14) . . ?
C68 C69 H154 119.8 . . ?
C70 C69 H154 119.8 . . ?
C68 C67 C66 119.2(14) . . ?
C68 C67 H155 120.4 . . ?
C66 C67 H155 120.4 . . ?
C30 C31 C32 123.3(13) . . ?
C30 C31 H156 118.3 . . ?
C32 C31 H156 118.3 . . ?
C99 C98 C97 120.7(13) . . ?
C99 C98 H157 119.6 . . ?
C97 C98 H157 119.6 . . ?
C27 C28 C29 121.7(14) . . ?
C27 C28 H158 119.1 . . ?
C29 C28 H158 119.1 . . ?
C17 C16 C15 120.4(13) . . ?
C17 C16 H159 119.8 . . ?
C15 C16 H159 119.8 . . ?
C86 C87 C88 120.4(14) . . ?
C86 C87 H160 119.8 . . ?
C88 C87 H160 119.8 . . ?
C24 C25 C26 118.7(14) . . ?
C24 C25 H161 120.6 . . ?
C26 C25 H161 120.6 . . ?
C74 C73 C72 121.7(13) . . ?
C74 C73 H162 119.2 . . ?
C72 C73 H162 119.2 . . ?
C38 C33 C34 119.2(14) . . ?
C38 C33 P2 122.9(11) . . ?
C34 C33 P2 117.4(11) . . ?
C18 C19 C20 121.7(14) . . ?
C18 C19 H164 119.2 . . ?
C20 C19 H164 119.2 . . ?
C49 C48 C47 119.2(19) . . ?
C49 C48 H165 120.4 . . ?
C47 C48 H165 120.4 . . ?
C69 C68 C67 121.8(13) . . ?
C69 C68 H166 119.1 . . ?
C67 C68 H166 119.1 . . ?
C50 C45 C46 117.0(15) . . ?
C50 C45 P2 124.8(12) . . ?
C46 C45 P2 118.2(11) . . ?
C100 C99 C98 119.9(14) . . ?
C100 C99 H168 120.1 . . ?
C98 C99 H168 120.1 . . ?
C18 C17 C16 121.1(14) . . ?
C18 C17 H169 119.4 . . ?
C16 C17 H169 119.4 . . ?
C85 C84 C83 119.3(14) . . ?
C85 C84 H170 120.3 . . ?
C83 C84 H170 120.3 . . ?
C65 C70 C69 118.4(13) . . ?
C65 C70 H171 120.8 . . ?
C69 C70 H171 120.8 . . ?
C22 C23 C24 120.7(17) . . ?
C22 C23 H172 119.6 . . ?
C24 C23 H172 119.6 . . ?
O2 C51 C52 120.8(15) . . ?
O2 C51 S3 119.2(13) . . ?
C52 C51 S3 119.7(11) . . ?
C17 C18 C19 120.2(14) . . ?
C17 C18 H174 119.9 . . ?
C19 C18 H174 119.9 . . ?
C36 C37 C38 120.8(19) . . ?
C36 C37 H175 119.6 . . ?
C38 C37 H175 119.6 . . ?
C40 C41 C42 117.7(19) . . ?
C40 C41 H176 121.1 . . ?
C42 C41 H176 121.1 . . ?
C48 C49 C50 120.8(19) . . ?
C48 C49 H177 119.6 . . ?
C50 C49 H177 119.6 . . ?
C64 C63 C62 115.2(19) . . ?
C64 C63 H178 122.4 . . ?
C62 C63 H178 122.4 . . ?
C39 C40 C41 121.4(15) . . ?
C39 C40 H179 119.3 . . ?
C41 C40 H179 119.3 . . ?
C52 C53 C54 120.8(18) . . ?
C52 C53 H180 119.6 . . ?
C54 C53 H180 119.6 . . ?
C47 C46 C45 121.7(17) . . ?
C47 C46 H181 119.2 . . ?
C45 C46 H181 119.2 . . ?
C36 C35 C34 120.8(16) . . ?
C36 C35 H182 119.6 . . ?
C34 C35 H182 119.6 . . ?
C64 C59 N3 106.7(13) . . ?
C64 C59 C60 123.5(16) . . ?
N3 C59 C60 129.8(15) . . ?
C85 C86 C87 119.9(15) . . ?
C85 C86 H184 120.0 . . ?
C87 C86 H184 120.0 . . ?
C33 C34 C35 118.6(16) . . ?
C33 C34 H185 120.7 . . ?
C35 C34 H185 120.7 . . ?
C37 C36 C35 120.1(18) . . ?
C37 C36 H186 120.0 . . ?
C35 C36 H186 120.0 . . ?
C5 C6 C7 120.1(15) . . ?
C5 C6 H187 120.0 . . ?
C7 C6 H187 120.0 . . ?
C5 C4 C3 119.3(16) . . ?
C5 C4 H188 120.4 . . ?
C3 C4 H188 120.4 . . ?
C43 C44 C39 125(2) . . ?
C43 C44 H189 117.7 . . ?
C39 C44 H189 117.7 . . ?
C12 C13 C14 117.7(17) . . ?
C12 C13 H190 121.1 . . ?
C14 C13 H190 121.1 . . ?
C53 C52 C57 118.9(15) . . ?
C53 C52 C51 124.5(14) . . ?
C57 C52 C51 116.5(14) . . ?
C48 C47 C46 122(2) . . ?
C48 C47 H192 119.2 . . ?
C46 C47 H192 119.2 . . ?
C91 C92 C93 118.7(13) . . ?
C91 C92 H193 120.6 . . ?
C93 C92 H193 120.6 . . ?
C12 C11 C10 119.5(16) . . ?
C12 C11 H194 120.3 . . ?
C10 C11 H194 120.3 . . ?
C55 C54 C53 121(2) . . ?
C55 C54 H195 119.3 . . ?
C53 C54 H195 119.3 . . ?
C54 C55 C56 119.3(18) . . ?
C54 C55 H196 120.4 . . ?
C56 C55 H196 120.4 . . ?
C25 C24 C23 120.0(14) . . ?
C25 C24 H197 120.0 . . ?
C23 C24 H197 120.0 . . ?
C62 C61 C60 120.4(18) . . ?
C62 C61 H198 119.8 . . ?
C60 C61 H198 119.8 . . ?
C61 C62 C63 124.3(19) . . ?
C61 C62 H199 117.8 . . ?
C63 C62 H199 117.8 . . ?
C2 C7 C6 118.9(14) . . ?
C2 C7 H200 120.6 . . ?
C6 C7 H200 120.6 . . ?
C41 C42 C43 122.2(19) . . ?
C41 C42 H201 118.9 . . ?
C43 C42 H201 118.9 . . ?
C56 C57 C52 118.0(18) . . ?
C56 C57 H202 121.0 . . ?
C52 C57 H202 121.0 . . ?
C33 C38 C37 120.5(15) . . ?
C33 C38 H203 119.8 . . ?
C37 C38 H203 119.8 . . ?
C86 C85 C84 121.6(16) . . ?
C86 C85 H204 119.2 . . ?
C84 C85 H204 119.2 . . ?
C55 C56 C57 121.5(18) . . ?
C55 C56 H205 119.2 . . ?
C57 C56 H205 119.2 . . ?
C4 C5 C6 120.9(16) . . ?
C4 C5 H206 119.5 . . ?
C6 C5 H206 119.5 . . ?
C44 C43 C42 116.1(19) . . ?
C44 C43 H208 122.0 . . ?
C42 C43 H208 122.0 . . ?
N4 C64 C59 106.5(13) . . ?
N4 C64 C63 132.9(16) . . ?
C59 C64 C63 120.5(16) . . ?

_diffrn_measured_fraction_theta_max 0.831
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         3.172
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.169



_database_code_depnum_ccdc_archive 'CCDC 935072'
