# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2039

data_1

_exptl_absorpt_correction_nazim   3.2
_diffrn_measurement_domega        0.30
_diffrn_measurement_rtime         20

_chemical_formula_sum
 'C12 H16 Ag F6 N4 Sb'
_chemical_formula_weight          559.91

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'
 'F'  'F'   0.0171   0.0103
 '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'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    'C c (#9)'

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

_cell_length_a                    16.9700(10)
_cell_length_b                    29.369(2)
_cell_length_c                    16.5520(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  116.022(3)
_cell_angle_gamma                 90.00
_cell_volume                      7413.1(8)
_cell_formula_units_Z             16
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min       2
_cell_measurement_theta_max       25

_exptl_crystal_description        cubic-like
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.13
_exptl_crystal_density_diffrn     2.007
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4288
_exptl_absorpt_coefficient_mu     2.572
_exptl_absorpt_correction_type    sadabs
_exptl_absorpt_correction_T_min   0.78
_exptl_absorpt_correction_T_max   1.00

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        SMART
_diffrn_detector_type             CCD_plate
_diffrn_measurement_method        omega-scan
_diffrn_standards_decay_%         0
_diffrn_reflns_number             41931
_diffrn_reflns_av_R_equivalents   0.0261
_diffrn_reflns_av_sigmaI/netI     0.0272
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        34
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          1.50
_diffrn_reflns_theta_max          25.05
_reflns_number_total              13079
_reflns_number_observed           10296
_reflns_observed_criterion        >2sigma(I)

_computing_structure_solution     SIR97
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     SCHAKAL

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

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0939P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00034(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.02(3)
_refine_ls_number_reflns          13079
_refine_ls_number_parameters      677
_refine_ls_number_restraints      1462
_refine_ls_R_factor_all           0.0575
_refine_ls_R_factor_obs           0.0466
_refine_ls_wR_factor_all          0.1312
_refine_ls_wR_factor_obs          0.1253
_refine_ls_goodness_of_fit_all    0.963
_refine_ls_restrained_S_all       1.020
_refine_ls_shift/su_max           0.005
_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 -0.94694(5) -0.14397(2) -0.71648(5) 0.0673(2) Uani 1 1 d . . .
Ag2 Ag -0.53089(5) -0.61103(3) -0.20003(5) 0.0726(2) Uani 1 1 d . . .
Ag3 Ag -1.05331(5) -0.35316(2) -0.54658(5) 0.0722(2) Uani 1 1 d . . .
Ag4 Ag -0.96980(5) -0.60050(3) -0.57086(5) 0.0700(2) Uani 1 1 d . . .
N11 N -0.6110(5) -0.1220(3) -0.5999(5) 0.0648(19) Uani 1 1 d . . .
C12 C -0.6481(7) -0.1145(4) -0.5462(6) 0.081(3) Uani 1 1 d D . .
C13 C -0.7391(7) -0.1211(4) -0.5774(7) 0.080(3) Uani 1 1 d . . .
H13 H -0.7645 -0.1147 -0.5390 0.096 Uiso 1 1 calc R . .
N14 N -0.7897(5) -0.1360(3) -0.6596(6) 0.0670(19) Uani 1 1 d . . .
C15 C -0.7494(7) -0.1443(4) -0.7110(7) 0.079(3) Uani 1 1 d . . .
H15 H -0.7817 -0.1560 -0.7684 0.095 Uiso 1 1 calc R . .
C16 C -0.6638(6) -0.1363(4) -0.6831(7) 0.081(3) Uani 1 1 d . . .
H16 H -0.6399 -0.1409 -0.7234 0.098 Uiso 1 1 calc R . .
C1A C -0.5950(10) -0.0924(4) -0.4563(7) 0.119(5) Uiso 1 1 d D . .
H1A1 H -0.6297 -0.0685 -0.4471 0.143 Uiso 1 1 calc R . .
H1A2 H -0.5435 -0.0784 -0.4568 0.143 Uiso 1 1 calc R . .
C1B C -0.5664(18) -0.1256(8) -0.3791(8) 0.226(13) Uiso 1 1 d D . .
H1B1 H -0.6170 -0.1368 -0.3735 0.340 Uiso 1 1 calc R . .
H1B2 H -0.5280 -0.1105 -0.3244 0.340 Uiso 1 1 calc R . .
H1B3 H -0.5361 -0.1506 -0.3901 0.340 Uiso 1 1 calc R . .
N21 N -0.9650(5) -0.0662(2) -0.6926(5) 0.0636(18) Uani 1 1 d . . .
C22 C -1.0313(6) -0.0500(3) -0.6763(7) 0.081(3) Uani 1 1 d D . .
C23 C -1.0418(9) -0.0026(4) -0.6719(9) 0.089(3) Uani 1 1 d . . .
H23 H -1.0901 0.0076 -0.6644 0.107 Uiso 1 1 calc R . .
N24 N -0.9897(5) 0.0278(3) -0.6775(6) 0.070(2) Uani 1 1 d . . .
C25 C -0.9201(8) 0.0103(3) -0.6882(8) 0.078(3) Uani 1 1 d . . .
H25 H -0.8778 0.0303 -0.6886 0.094 Uiso 1 1 calc R . .
C26 C -0.9104(7) -0.0344(3) -0.6983(8) 0.076(3) Uani 1 1 d . . .
H26 H -0.8639 -0.0438 -0.7097 0.091 Uiso 1 1 calc R . .
C2A C -1.0902(8) -0.0830(4) -0.6582(5) 0.114(4) Uiso 1 1 d D . .
H2A1 H -1.0543 -0.1058 -0.6153 0.137 Uiso 1 1 calc R . .
H2A2 H -1.1226 -0.0667 -0.6314 0.137 Uiso 1 1 calc R . .
C2B C -1.1542(4) -0.10652(14) -0.7427(4) 0.205(11) Uiso 1 1 d D . .
H2B1 H -1.2094 -0.0908 -0.7663 0.308 Uiso 1 1 calc R . .
H2B2 H -1.1624 -0.1374 -0.7291 0.308 Uiso 1 1 calc R . .
H2B3 H -1.1314 -0.1063 -0.7866 0.308 Uiso 1 1 calc R . .
N31A N -1.0411(4) -0.12750(14) -1.0620(4) 0.064(4) Uiso 0.60(2) 1 d PRD 
. 1
C32A C -1.0228(4) -0.17073(14) -1.0240(4) 0.045(4) Uiso 0.60(2) 1 d PRD 
. 1
C33A C -1.0016(4) -0.17650(14) -0.9334(4) 0.054(4) Uiso 0.60(2) 1 d PRD 
. 1
H33A H -0.9894 -0.2054 -0.9080 0.064 Uiso 0.60(2) 1 calc PR . 1
N34A N -0.9986(4) -0.13905(14) -0.8808(4) 0.062(5) Uiso 0.60(2) 1 d PRD 
. 1
C35A C -1.0169(4) -0.09582(14) -0.9188(4) 0.080(5) Uiso 0.60(2) 1 d PRD 
. 1
H35A H -1.0149 -0.0708 -0.8836 0.096 Uiso 0.60(2) 1 calc PR . 1
C36A C -1.0381(4) -0.09005(14) -1.0094(4) 0.087(6) Uiso 0.60(2) 1 d PRD 
. 1
H36A H -1.0503 -0.0611 -1.0348 0.104 Uiso 0.60(2) 1 calc PR . 1
C3A1 C -1.0282(5) -0.2083(3) -1.0879(6) 0.122(12) Uiso 0.60(2) 1 d PD . 
1
H3A1 H -1.0818 -0.2047 -1.1429 0.146 Uiso 0.60(2) 1 calc PR . 1
H3A2 H -0.9793 -0.2054 -1.1031 0.146 Uiso 0.60(2) 1 calc PR . 1
C3B1 C -1.0268(8) -0.25529(18) -1.0514(7) 0.145(6) Uiso 0.50 1 d PD . 1
H3B1 H -0.9879 -0.2558 -0.9883 0.218 Uiso 0.50 1 calc PR . 1
H3B2 H -1.0068 -0.2767 -1.0821 0.218 Uiso 0.50 1 calc PR . 1
H3B3 H -1.0849 -0.2634 -1.0603 0.218 Uiso 0.50 1 calc PR . 1
N31B N -1.0201(8) -0.12815(18) -1.0517(7) 0.063(7) Uiso 0.40(2) 1 d PRD 
. 2
C32B C -1.0223(8) -0.17150(18) -1.0190(7) 0.25(5) Uiso 0.40(2) 1 d PRD . 
2
C33B C -1.0028(8) -0.17756(18) -0.9289(7) 0.32(6) Uiso 0.40(2) 1 d PRD . 
2
H33B H -1.0042 -0.2066 -0.9070 0.379 Uiso 0.40(2) 1 calc PR . 2
N34B N -0.9811(8) -0.14026(18) -0.8715(7) 0.057(7) Uiso 0.40(2) 1 d PRD 
. 2
C35B C -0.9789(8) -0.09691(18) -0.9041(7) 0.055(6) Uiso 0.40(2) 1 d PRD 
. 2
H35B H -0.9644 -0.0720 -0.8657 0.066 Uiso 0.40(2) 1 calc PR . 2
C36B C -0.9984(8) -0.09085(18) -0.9942(7) 0.065(7) Uiso 0.40(2) 1 d PRD 
. 2
H36B H -0.9970 -0.0618 -1.0161 0.079 Uiso 0.40(2) 1 calc PR . 2
C3A2 C -1.0473(9) -0.2080(2) -1.0901(8) 0.16(3) Uiso 0.40(2) 1 d PD . 2
H3A3 H -1.1096 -0.2058 -1.1293 0.195 Uiso 0.40(2) 1 calc PR . 2
H3A4 H -1.0162 -0.2026 -1.1263 0.195 Uiso 0.40(2) 1 calc PR . 2
C3B2 C -1.0268(8) -0.25529(18) -1.0514(7) 0.145(6) Uiso 0.50 1 d PD . 2
H3B4 H -0.9726 -0.2549 -0.9975 0.218 Uiso 0.50 1 calc PR . 2
H3B5 H -1.0215 -0.2755 -1.0944 0.218 Uiso 0.50 1 calc PR . 2
H3B6 H -1.0732 -0.2656 -1.0376 0.218 Uiso 0.50 1 calc PR . 2
N41 N -0.9808(5) -0.2094(2) -0.6618(5) 0.0636(19) Uani 1 1 d . . .
C42 C -0.9447(6) -0.2495(3) -0.6688(6) 0.062(2) Uani 1 1 d D . .
C43 C -0.9691(7) -0.2881(3) -0.6374(8) 0.074(3) Uani 1 1 d . . .
H43 H -0.9463 -0.3158 -0.6447 0.089 Uiso 1 1 calc R . .
N44 N -1.0206(5) -0.2889(2) -0.5990(5) 0.0595(17) Uani 1 1 d . . .
C45 C -1.0543(8) -0.2496(3) -0.5919(9) 0.078(3) Uani 1 1 d . . .
H45 H -1.0912 -0.2479 -0.5639 0.093 Uiso 1 1 calc R . .
C46 C -1.0342(7) -0.2107(3) -0.6265(8) 0.076(3) Uani 1 1 d . . .
H46 H -1.0615 -0.1836 -0.6239 0.091 Uiso 1 1 calc R . .
C4A C -0.8804(9) -0.2482(4) -0.7091(11) 0.117(5) Uiso 1 1 d D . .
H4A1 H -0.8305 -0.2296 -0.6713 0.141 Uiso 1 1 calc R . .
H4A2 H -0.9082 -0.2338 -0.7677 0.141 Uiso 1 1 calc R . .
C4B C -0.8484(14) -0.2948(6) -0.7192(16) 0.183(9) Uiso 1 1 d D . .
H4B1 H -0.8437 -0.3138 -0.6701 0.274 Uiso 1 1 calc R . .
H4B2 H -0.7920 -0.2921 -0.7191 0.274 Uiso 1 1 calc R . .
H4B3 H -0.8892 -0.3081 -0.7749 0.274 Uiso 1 1 calc R . .
N51 N -1.0133(6) -0.4269(3) -0.5733(5) 0.072(2) Uani 1 1 d . . .
C52 C -0.9349(5) -0.4440(3) -0.5242(6) 0.061(2) Uani 1 1 d D . .
C53 C -0.9261(6) -0.4910(3) -0.5208(6) 0.064(2) Uani 1 1 d . . .
H53 H -0.8716 -0.5031 -0.4830 0.077 Uiso 1 1 calc R . .
N54 N -0.9891(5) -0.5194(3) -0.5671(5) 0.0631(18) Uani 1 1 d . . .
C55 C -1.0683(7) -0.5009(4) -0.6205(8) 0.084(3) Uani 1 1 d . . .
H55 H -1.1157 -0.5195 -0.6545 0.100 Uiso 1 1 calc R . .
C56 C -1.0773(7) -0.4543(4) -0.6237(7) 0.091(4) Uani 1 1 d . . .
H56 H -1.1307 -0.4417 -0.6631 0.109 Uiso 1 1 calc R . .
C5A C -0.8599(6) -0.4137(3) -0.4650(6) 0.085(3) Uiso 1 1 d D . .
H5A1 H -0.8288 -0.4281 -0.4067 0.102 Uiso 1 1 calc R . 1
H5A2 H -0.8832 -0.3851 -0.4560 0.102 Uiso 1 1 calc R . 1
C5B1 C -0.7960(13) -0.4043(10) -0.5039(15) 0.118(10) Uiso 0.66(5) 1 d PD 
. 1
H5B1 H -0.7551 -0.3813 -0.4687 0.178 Uiso 0.66(5) 1 calc PR . 1
H5B2 H -0.8274 -0.3939 -0.5647 0.178 Uiso 0.66(5) 1 calc PR . 1
H5B3 H -0.7648 -0.4318 -0.5029 0.178 Uiso 0.66(5) 1 calc PR . 1
C5B2 C -0.7734(7) -0.4274(11) -0.462(3) 0.090(14) Uiso 0.34(5) 1 d PD . 
2
H5B4 H -0.7800 -0.4312 -0.5227 0.135 Uiso 0.34(5) 1 calc PR . 2
H5B5 H -0.7543 -0.4556 -0.4303 0.135 Uiso 0.34(5) 1 calc PR . 2
H5B6 H -0.7306 -0.4042 -0.4326 0.135 Uiso 0.34(5) 1 calc PR . 2
N61 N -1.3869(5) -0.3686(3) -0.6652(5) 0.0646(18) Uani 1 1 d . . .
C62 C -1.3555(7) -0.3523(4) -0.7177(7) 0.081(3) Uani 1 1 d D . .
C63 C -1.2662(7) -0.3481(4) -0.6862(8) 0.084(3) Uani 1 1 d . . .
H63 H -1.2457 -0.3347 -0.7241 0.101 Uiso 1 1 calc R . .
N64 N -1.2081(5) -0.3615(3) -0.6074(6) 0.071(2) Uani 1 1 d . . .
C65 C -1.2434(7) -0.3776(4) -0.5546(7) 0.082(3) Uani 1 1 d . . .
H65 H -1.2066 -0.3856 -0.4956 0.098 Uiso 1 1 calc R . .
C66 C -1.3328(6) -0.3824(4) -0.5857(7) 0.076(3) Uani 1 1 d . . .
H66 H -1.3547 -0.3959 -0.5489 0.092 Uiso 1 1 calc R . .
C6A C -1.4153(13) -0.3292(7) -0.8050(9) 0.163(7) Uiso 1 1 d D . .
H6A1 H -1.4736 -0.3268 -0.8082 0.195 Uiso 1 1 calc R . .
H6A2 H -1.3941 -0.2986 -0.8055 0.195 Uiso 1 1 calc R . .
C6B C -1.421(3) -0.3545(13) -0.8864(8) 0.34(2) Uiso 1 1 d D . .
H6B1 H -1.3635 -0.3651 -0.8756 0.503 Uiso 1 1 calc R . .
H6B2 H -1.4428 -0.3345 -0.9374 0.503 Uiso 1 1 calc R . .
H6B3 H -1.4597 -0.3801 -0.8981 0.503 Uiso 1 1 calc R . .
N71 N -0.9741(5) -0.3863(3) -0.2154(6) 0.071(2) Uani 1 1 d . . .
C72 C -0.9429(6) -0.3485(3) -0.2375(6) 0.066(2) Uani 1 1 d D . .
C73 C -0.9621(7) -0.3409(3) -0.3300(6) 0.069(2) Uani 1 1 d . . .
H73 H -0.9420 -0.3146 -0.3462 0.082 Uiso 1 1 calc R . .
N74 N -1.0078(5) -0.3708(2) -0.3919(5) 0.0643(18) Uani 1 1 d . . .
C75 C -1.0351(7) -0.4075(3) -0.3654(7) 0.069(2) Uani 1 1 d . . .
H75 H -1.0664 -0.4294 -0.4079 0.083 Uiso 1 1 calc R . .
C76 C -1.0191(7) -0.4143(3) -0.2779(6) 0.071(2) Uani 1 1 d . . .
H76 H -1.0417 -0.4402 -0.2632 0.085 Uiso 1 1 calc R . .
C7A C -0.8861(6) -0.3142(4) -0.1692(7) 0.092(3) Uiso 1 1 d D . .
H7A1 H -0.8872 -0.3205 -0.1122 0.111 Uiso 1 1 calc R . .
H7A2 H -0.9104 -0.2841 -0.1884 0.111 Uiso 1 1 calc R . .
C7B C -0.7923(7) -0.3146(7) -0.1557(13) 0.174(8) Uiso 1 1 d D . .
H7B1 H -0.7669 -0.3439 -0.1341 0.261 Uiso 1 1 calc R . .
H7B2 H -0.7596 -0.2917 -0.1126 0.261 Uiso 1 1 calc R . .
H7B3 H -0.7906 -0.3083 -0.2119 0.261 Uiso 1 1 calc R . .
N81 N -0.6639(4) -0.6104(2) -0.3191(4) 0.0492(15) Uani 1 1 d . . .
C82 C -0.6811(5) -0.5906(3) -0.3985(6) 0.063(2) Uani 1 1 d D . .
C83 C -0.7655(5) -0.5902(3) -0.4680(6) 0.062(2) Uani 1 1 d . . .
H83 H -0.7765 -0.5758 -0.5220 0.074 Uiso 1 1 calc R . .
N84 N -0.8307(5) -0.6103(3) -0.4574(5) 0.0605(18) Uani 1 1 d . . .
C85 C -0.8137(6) -0.6288(4) -0.3831(7) 0.075(3) Uani 1 1 d . . .
H85 H -0.8595 -0.6424 -0.3755 0.090 Uiso 1 1 calc R . .
C86 C -0.7304(6) -0.6300(4) -0.3115(6) 0.067(2) Uani 1 1 d . . .
H86 H -0.7216 -0.6447 -0.2583 0.081 Uiso 1 1 calc R . .
C8A C -0.6090(6) -0.5666(3) -0.4115(9) 0.095(3) Uiso 1 1 d D . .
H8A1 H -0.5535 -0.5723 -0.3596 0.114 Uiso 1 1 calc R . .
H8A2 H -0.6052 -0.5791 -0.4638 0.114 Uiso 1 1 calc R . .
C8B C -0.6231(11) -0.5159(3) -0.4236(13) 0.134(6) Uiso 1 1 d D . .
H8B1 H -0.6765 -0.5100 -0.4764 0.201 Uiso 1 1 calc R . .
H8B2 H -0.5748 -0.5023 -0.4302 0.201 Uiso 1 1 calc R . .
H8B3 H -0.6269 -0.5032 -0.3720 0.201 Uiso 1 1 calc R . .
Sb1 Sb -0.72690(6) -0.25823(4) -0.39680(6) 0.1111(3) Uani 1 1 d D . .
F11 F -0.7716(7) -0.2091(3) -0.4684(7) 0.241(7) Uiso 1 1 d D . .
F12 F -0.6164(5) -0.2443(5) -0.3832(11) 0.240(7) Uiso 1 1 d D . .
F13 F -0.8368(5) -0.2755(5) -0.4137(12) 0.244(7) Uiso 1 1 d D . .
F14 F -0.7380(14) -0.2927(4) -0.4937(7) 0.269(8) Uiso 1 1 d D . .
F15 F -0.7110(12) -0.2250(4) -0.2969(6) 0.237(7) Uiso 1 1 d D . .
F16 F -0.6804(7) -0.3087(3) -0.3231(7) 0.227(6) Uiso 1 1 d D . .
Sb2 Sb -0.82848(5) -0.48675(3) -0.73735(5) 0.0844(2) Uani 1 1 d D . .
F21 F -0.7692(5) -0.4805(2) -0.8066(5) 0.129(3) Uiso 1 1 d D . .
F22 F -0.9321(5) -0.4942(4) -0.8386(5) 0.142(6) Uiso 0.666(18) 1 d PD . 
.
F23 F -0.7235(5) -0.4820(4) -0.6360(5) 0.148(6) Uiso 0.666(18) 1 d PD . 
.
F24 F -0.8124(8) -0.5491(2) -0.7373(8) 0.141(6) Uiso 0.666(18) 1 d PD . 
.
F25 F -0.8446(8) -0.4255(2) -0.7372(8) 0.146(6) Uiso 0.666(18) 1 d PD . 
.
F26 F -0.8863(5) -0.4945(3) -0.6673(5) 0.187(5) Uiso 1 1 d D . .
F22B F -0.7653(8) -0.4398(4) -0.6659(8) 0.22(2) Uiso 0.334(18) 1 d PD . 
.
F23B F -0.8891(8) -0.5353(4) -0.8074(8) 0.179(16) Uiso 0.334(18) 1 d PD 
. .
F24B F -0.9133(7) -0.4479(5) -0.8106(8) 0.37(4) Uiso 0.334(18) 1 d PD . 
.
F25B F -0.7438(7) -0.5273(4) -0.6650(8) 0.62(11) Uiso 0.334(18) 1 d PD . 
.
Sb3 Sb -1.29441(6) -0.49471(3) -0.88107(6) 0.0954(3) Uani 1 1 d D . .
F31 F -1.1775(5) -0.4948(3) -0.8514(7) 0.189(5) Uiso 1 1 d D . .
F32 F -1.2765(7) -0.4514(5) -0.7941(9) 0.223(6) Uiso 1 1 d D . .
F33 F -1.3137(7) -0.4497(5) -0.9629(9) 0.223(6) Uiso 1 1 d D . .
F34 F -1.3139(8) -0.5405(6) -0.9621(13) 0.306(11) Uiso 1 1 d D . .
F35 F -1.2735(7) -0.5327(5) -0.7855(9) 0.233(7) Uiso 1 1 d D . .
F36 F -1.4124(5) -0.4947(3) -0.9079(7) 0.183(5) Uiso 1 1 d D . .
Sb4 Sb -0.70438(7) -0.23696(3) -0.89963(7) 0.1070(3) Uani 1 1 d D . .
F41 F -0.6212(7) -0.2251(4) -0.9414(8) 0.155(6) Uiso 0.721(15) 1 d PD . 
.
F42 F -0.7905(7) -0.2245(5) -1.0144(6) 0.182(7) Uiso 0.721(15) 1 d PD . 
.
F43 F -0.7022(9) -0.1760(3) -0.8724(10) 0.178(7) Uiso 0.721(15) 1 d PD . 
.
F44 F -0.6169(8) -0.2477(6) -0.7879(6) 0.247(12) Uiso 0.721(15) 1 d PD . 
.
F45 F -0.7045(10) -0.2970(3) -0.9296(11) 0.206(8) Uiso 0.721(15) 1 d PD 
. .
F46 F -0.7878(8) -0.2476(5) -0.8620(9) 0.235(11) Uiso 0.721(15) 1 d PD . 
.
F41B F -0.7701(18) -0.1859(7) -0.908(2) 0.121(11) Uiso 0.279(15) 1 d PD 
. .
F42B F -0.717(2) -0.2539(10) -0.7983(12) 0.142(13) Uiso 0.279(15) 1 d PD 
. .
F43B F -0.781(2) -0.2829(10) -0.9603(16) 0.161(15) Uiso 0.279(15) 1 d PD 
. .
F44B F -0.6788(17) -0.2265(8) -0.9939(11) 0.106(9) Uiso 0.279(15) 1 d PD 
. .
F45B F -0.6191(19) -0.1965(11) -0.8298(15) 0.155(15) Uiso 0.279(15) 1 d 
PD . .
F46B F -0.620(5) -0.281(3) -0.870(5) 0.37(6) Uiso 0.279(15) 1 d PD . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ag1 0.0675(4) 0.0559(4) 0.0870(5) 0.0104(3) 0.0416(4) -0.0019(3)
Ag2 0.0548(4) 0.0831(5) 0.0608(4) 0.0076(4) 0.0078(3) 0.0003(4)
Ag3 0.0775(5) 0.0570(4) 0.0812(5) 0.0111(3) 0.0339(4) -0.0071(3)
Ag4 0.0493(4) 0.0831(5) 0.0627(4) -0.0043(3) 0.0109(3) -0.0033(3)
N11 0.059(4) 0.071(5) 0.065(5) -0.007(4) 0.028(4) -0.011(4)
C12 0.071(6) 0.109(8) 0.071(6) -0.005(6) 0.040(5) -0.011(6)
C13 0.069(6) 0.108(8) 0.066(6) -0.013(6) 0.031(5) -0.022(6)
N14 0.065(5) 0.068(4) 0.082(5) 0.001(4) 0.045(4) 0.000(4)
C15 0.068(6) 0.103(8) 0.069(6) -0.012(5) 0.033(5) -0.022(5)
C16 0.058(6) 0.118(8) 0.076(6) -0.043(6) 0.036(5) -0.028(6)
N21 0.066(4) 0.053(4) 0.075(5) 0.000(3) 0.034(4) -0.001(3)
C22 0.093(7) 0.058(5) 0.108(8) -0.001(5) 0.058(7) -0.001(5)
C23 0.098(8) 0.072(7) 0.113(9) -0.002(6) 0.059(8) 0.023(6)
N24 0.063(5) 0.057(4) 0.085(5) -0.004(4) 0.030(4) -0.009(4)
C25 0.081(7) 0.058(5) 0.094(7) 0.004(5) 0.038(6) 0.000(5)
C26 0.070(6) 0.058(5) 0.097(7) -0.006(5) 0.035(5) 0.000(5)
N41 0.058(4) 0.054(4) 0.070(5) 0.009(3) 0.021(4) -0.002(3)
C42 0.060(5) 0.065(5) 0.065(5) 0.008(4) 0.032(5) -0.002(4)
C43 0.093(7) 0.046(5) 0.095(7) 0.011(5) 0.053(6) 0.013(5)
N44 0.064(4) 0.055(4) 0.067(4) 0.003(3) 0.036(4) -0.001(3)
C45 0.097(8) 0.054(5) 0.113(9) 0.013(5) 0.074(7) 0.010(5)
C46 0.089(7) 0.057(5) 0.100(7) 0.014(5) 0.058(6) 0.010(5)
N51 0.079(5) 0.062(4) 0.064(5) -0.014(4) 0.021(4) 0.002(4)
C52 0.071(6) 0.056(5) 0.066(5) -0.004(4) 0.041(5) 0.005(4)
C53 0.050(5) 0.087(6) 0.051(5) 0.001(4) 0.019(4) 0.004(4)
N54 0.062(5) 0.062(4) 0.054(4) -0.004(3) 0.016(4) -0.003(4)
C55 0.069(6) 0.074(6) 0.085(7) -0.016(5) 0.013(6) 0.002(5)
C56 0.077(6) 0.074(7) 0.073(6) -0.019(5) -0.011(5) 0.021(5)
N61 0.057(4) 0.066(4) 0.059(4) 0.005(4) 0.015(4) -0.003(4)
C62 0.070(6) 0.084(7) 0.076(6) 0.034(5) 0.021(5) -0.002(5)
C63 0.069(6) 0.089(7) 0.084(7) 0.028(6) 0.024(6) -0.009(5)
N64 0.062(5) 0.070(5) 0.078(6) -0.002(4) 0.027(4) -0.007(4)
C65 0.059(6) 0.105(8) 0.067(6) 0.005(6) 0.013(5) -0.008(6)
C66 0.049(5) 0.118(8) 0.059(6) 0.013(5) 0.021(4) 0.000(5)
N71 0.070(5) 0.073(5) 0.074(5) 0.009(4) 0.037(4) 0.003(4)
C72 0.070(6) 0.067(5) 0.059(5) -0.009(4) 0.028(4) -0.002(4)
C73 0.093(7) 0.061(5) 0.061(5) 0.001(4) 0.042(5) -0.004(5)
N74 0.074(5) 0.057(4) 0.064(4) 0.003(4) 0.031(4) -0.002(4)
C75 0.069(6) 0.066(5) 0.065(5) -0.008(4) 0.024(5) 0.000(5)
C76 0.079(6) 0.060(5) 0.066(6) 0.003(4) 0.026(5) -0.011(5)
N81 0.041(4) 0.054(4) 0.048(4) 0.003(3) 0.015(3) 0.001(3)
C82 0.050(5) 0.074(6) 0.067(5) 0.005(4) 0.026(4) 0.001(4)
C83 0.049(5) 0.082(6) 0.048(4) 0.001(4) 0.015(4) 0.003(4)
N84 0.046(4) 0.071(4) 0.054(4) 0.006(4) 0.013(3) 0.000(3)
C85 0.044(5) 0.092(7) 0.088(7) 0.010(6) 0.028(5) -0.007(5)
C86 0.055(5) 0.084(6) 0.054(5) 0.018(4) 0.014(4) 0.007(5)
Sb1 0.0942(6) 0.1461(8) 0.0724(5) -0.0074(5) 0.0177(4) -0.0037(6)
Sb2 0.0854(5) 0.1083(6) 0.0709(4) 0.0004(4) 0.0449(4) -0.0110(4)
Sb3 0.0930(5) 0.1074(6) 0.0747(5) 0.0027(4) 0.0266(4) -0.0155(5)
Sb4 0.1355(8) 0.1002(6) 0.0994(6) -0.0128(5) 0.0647(6) -0.0339(6)

_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 N41 2.302(7) . ?
Ag1 N21 2.362(7) . ?
Ag1 N34B 2.371(10) . ?
Ag1 N14 2.420(8) . ?
Ag1 N34A 2.469(6) . ?
Ag2 N81 2.253(6) . ?
Ag2 N61 2.329(8) 2_645 ?
Ag2 N31A 2.415(6) 3_546 ?
Ag2 N31B 2.434(10) 3_546 ?
Ag2 N24 2.525(8) 4_545 ?
Ag3 N44 2.246(7) . ?
Ag3 N51 2.368(8) . ?
Ag3 N64 2.377(8) . ?
Ag3 N74 2.383(7) . ?
Ag4 N84 2.300(7) . ?
Ag4 N11 2.315(7) 3_445 ?
Ag4 N71 2.394(8) 2_544 ?
Ag4 N54 2.408(8) . ?
N11 C12 1.313(12) . ?
N11 C16 1.339(12) . ?
N11 Ag4 2.315(7) 3 ?
C12 C13 1.411(14) . ?
C12 C1A 1.507(5) . ?
C13 N14 1.325(13) . ?
N14 C15 1.328(13) . ?
C15 C16 1.337(14) . ?
C1A C1B 1.509(5) . ?
N21 C26 1.347(13) . ?
N21 C22 1.353(13) . ?
C22 C23 1.409(14) . ?
C22 C2A 1.516(5) . ?
C23 N24 1.286(15) . ?
N24 C25 1.369(14) . ?
N24 Ag2 2.525(8) 4_444 ?
C25 C26 1.343(15) . ?
C2A C2B 1.510(5) . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
N31A Ag2 2.415(6) 3_454 ?
C32A C33A 1.3900 . ?
C32A C3A1 1.505(5) . ?
C33A N34A 1.3900 . ?
N34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C3A1 C3B1 1.502(5) . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
N31B Ag2 2.434(10) 3_454 ?
C32B C33B 1.3900 . ?
C32B C3A2 1.508(5) . ?
C33B N34B 1.3900 . ?
N34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
N41 C46 1.274(13) . ?
N41 C42 1.355(12) . ?
C42 C43 1.384(13) . ?
C42 C4A 1.508(5) . ?
C43 N44 1.286(13) . ?
N44 C45 1.318(12) . ?
C45 C46 1.386(14) . ?
C4A C4B 1.509(5) . ?
N51 C56 1.315(13) . ?
N51 C52 1.316(12) . ?
C52 C53 1.387(13) . ?
C52 C5A 1.508(5) . ?
C53 N54 1.308(12) . ?
N54 C55 1.357(13) . ?
C55 C56 1.376(15) . ?
C5A C5B2 1.505(5) . ?
C5A C5B1 1.509(5) . ?
N61 C62 1.295(13) . ?
N61 C66 1.295(12) . ?
N61 Ag2 2.329(8) 2_444 ?
C62 C63 1.374(15) . ?
C62 C6A 1.513(5) . ?
C63 N64 1.303(14) . ?
N64 C65 1.344(14) . ?
C65 C66 1.379(14) . ?
C6A C6B 1.506(5) . ?
N71 C76 1.279(12) . ?
N71 C72 1.347(12) . ?
N71 Ag4 2.394(8) 2_545 ?
C72 C73 1.436(13) . ?
C72 C7A 1.505(5) . ?
C73 N74 1.313(12) . ?
N74 C75 1.322(13) . ?
C75 C76 1.367(14) . ?
C7A C7B 1.507(5) . ?
N81 C86 1.323(12) . ?
N81 C82 1.346(11) . ?
C82 C83 1.389(12) . ?
C82 C8A 1.509(5) . ?
C83 N84 1.333(12) . ?
N84 C85 1.257(12) . ?
C85 C86 1.391(13) . ?
C8A C8B 1.506(5) . ?
Sb1 F11 1.808(7) . ?
Sb1 F13 1.832(7) . ?
Sb1 F12 1.834(7) . ?
Sb1 F15 1.835(7) . ?
Sb1 F14 1.836(7) . ?
Sb1 F16 1.860(7) . ?
Sb2 F24B 1.821(7) . ?
Sb2 F25 1.821(7) . ?
Sb2 F22B 1.828(7) . ?
Sb2 F26 1.832(7) . ?
Sb2 F22 1.834(7) . ?
Sb2 F21 1.836(6) . ?
Sb2 F23 1.840(7) . ?
Sb2 F23B 1.840(7) . ?
Sb2 F25B 1.846(7) . ?
Sb2 F24 1.851(7) . ?
F22 F23B 1.386(13) . ?
F22 F24B 1.429(13) . ?
F23 F25B 1.404(14) . ?
F23 F22B 1.408(13) . ?
F24 F23B 1.371(13) . ?
F24 F25B 1.405(14) . ?
F25 F22B 1.409(13) . ?
F25 F24B 1.423(13) . ?
Sb3 F33 1.817(7) . ?
Sb3 F31 1.823(7) . ?
Sb3 F34 1.823(7) . ?
Sb3 F35 1.838(7) . ?
Sb3 F32 1.843(7) . ?
Sb3 F36 1.851(7) . ?
Sb4 F46 1.807(7) . ?
Sb4 F44 1.820(7) . ?
Sb4 F44B 1.820(8) . ?
Sb4 F45 1.831(7) . ?
Sb4 F46B 1.833(9) . ?
Sb4 F43B 1.834(9) . ?
Sb4 F45B 1.837(8) . ?
Sb4 F41B 1.838(8) . ?
Sb4 F43 1.842(7) . ?
Sb4 F42B 1.847(8) . ?
Sb4 F42 1.855(7) . ?
Sb4 F41 1.857(7) . ?
F41 F44B 0.98(2) . ?
F42 F44B 1.77(2) . ?
F43 F41B 1.08(3) . ?
F43 F45B 1.41(4) . ?
F44 F42B 1.63(3) . ?
F44 F45B 1.65(3) . ?
F44 F46B 1.66(7) . ?
F45 F43B 1.24(4) . ?
F45 F46B 1.42(10) . ?
F46 F42B 1.22(3) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N41 Ag1 N21 132.0(3) . . ?
N41 Ag1 N34B 118.6(3) . . ?
N21 Ag1 N34B 98.5(2) . . ?
N41 Ag1 N14 110.5(3) . . ?
N21 Ag1 N14 92.5(3) . . ?
N34B Ag1 N14 97.0(4) . . ?
N41 Ag1 N34A 116.9(2) . . ?
N21 Ag1 N34A 96.8(2) . . ?
N14 Ag1 N34A 102.8(2) . . ?
N81 Ag2 N61 139.3(3) . 2_645 ?
N81 Ag2 N31A 111.7(2) . 3_546 ?
N61 Ag2 N31A 102.5(2) 2_645 3_546 ?
N81 Ag2 N31B 119.2(3) . 3_546 ?
N61 Ag2 N31B 95.2(3) 2_645 3_546 ?
N81 Ag2 N24 103.1(2) . 4_545 ?
N61 Ag2 N24 91.1(3) 2_645 4_545 ?
N31A Ag2 N24 100.6(2) 3_546 4_545 ?
N31B Ag2 N24 99.0(2) 3_546 4_545 ?
N44 Ag3 N51 123.8(3) . . ?
N44 Ag3 N64 109.7(3) . . ?
N51 Ag3 N64 100.4(3) . . ?
N44 Ag3 N74 125.4(3) . . ?
N51 Ag3 N74 91.0(3) . . ?
N64 Ag3 N74 102.1(3) . . ?
N84 Ag4 N11 137.2(3) . 3_445 ?
N84 Ag4 N71 111.5(3) . 2_544 ?
N11 Ag4 N71 100.0(3) 3_445 2_544 ?
N84 Ag4 N54 101.8(3) . . ?
N11 Ag4 N54 97.7(3) 3_445 . ?
N71 Ag4 N54 104.0(3) 2_544 . ?
C12 N11 C16 116.4(8) . . ?
C12 N11 Ag4 125.0(6) . 3 ?
C16 N11 Ag4 117.7(6) . 3 ?
N11 C12 C13 120.1(8) . . ?
N11 C12 C1A 119.0(10) . . ?
C13 C12 C1A 120.3(10) . . ?
N14 C13 C12 122.2(9) . . ?
C13 N14 C15 115.7(9) . . ?
C13 N14 Ag1 122.6(6) . . ?
C15 N14 Ag1 121.6(7) . . ?
N14 C15 C16 122.3(10) . . ?
C15 C16 N11 123.1(9) . . ?
C12 C1A C1B 112.9(5) . . ?
C26 N21 C22 115.3(7) . . ?
C26 N21 Ag1 121.0(6) . . ?
C22 N21 Ag1 123.6(5) . . ?
N21 C22 C23 119.5(8) . . ?
N21 C22 C2A 119.5(9) . . ?
C23 C22 C2A 120.8(11) . . ?
N24 C23 C22 125.0(10) . . ?
C23 N24 C25 114.1(9) . . ?
C23 N24 Ag2 121.8(7) . 4_444 ?
C25 N24 Ag2 122.8(7) . 4_444 ?
C26 C25 N24 122.9(10) . . ?
C25 C26 N21 122.8(10) . . ?
C2B C2A C22 112.2(5) . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Ag2 121.09(11) . 3_454 ?
C36A N31A Ag2 115.86(10) . 3_454 ?
N31A C32A C33A 120.0 . . ?
N31A C32A C3A1 114.8(4) . . ?
C33A C32A C3A1 125.2(4) . . ?
N34A C33A C32A 120.0 . . ?
C33A N34A C35A 120.0 . . ?
C33A N34A Ag1 122.78(11) . . ?
C35A N34A Ag1 116.91(10) . . ?
C36A C35A N34A 120.0 . . ?
N31A C36A C35A 120.0 . . ?
C3B1 C3A1 C32A 113.9(5) . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Ag2 125.35(12) . 3_454 ?
C36B N31B Ag2 114.05(13) . 3_454 ?
C33B C32B N31B 120.0 . . ?
C33B C32B C3A2 126.9(3) . . ?
N31B C32B C3A2 113.1(3) . . ?
C32B C33B N34B 120.0 . . ?
C33B N34B C35B 120.0 . . ?
C33B N34B Ag1 124.71(13) . . ?
C35B N34B Ag1 115.29(13) . . ?
C36B C35B N34B 120.0 . . ?
C35B C36B N31B 120.0 . . ?
C46 N41 C42 116.9(8) . . ?
C46 N41 Ag1 123.7(7) . . ?
C42 N41 Ag1 119.4(6) . . ?
N41 C42 C43 117.3(7) . . ?
N41 C42 C4A 117.2(8) . . ?
C43 C42 C4A 125.4(8) . . ?
N44 C43 C42 125.5(8) . . ?
C43 N44 C45 116.3(8) . . ?
C43 N44 Ag3 123.0(6) . . ?
C45 N44 Ag3 120.7(6) . . ?
N44 C45 C46 119.3(9) . . ?
N41 C46 C45 124.6(9) . . ?
C42 C4A C4B 113.1(5) . . ?
C56 N51 C52 119.2(8) . . ?
C56 N51 Ag3 117.0(7) . . ?
C52 N51 Ag3 121.9(6) . . ?
N51 C52 C53 117.8(7) . . ?
N51 C52 C5A 120.9(8) . . ?
C53 C52 C5A 120.9(8) . . ?
N54 C53 C52 124.5(8) . . ?
C53 N54 C55 116.6(8) . . ?
C53 N54 Ag4 124.2(6) . . ?
C55 N54 Ag4 119.1(6) . . ?
N54 C55 C56 119.0(10) . . ?
N51 C56 C55 122.6(9) . . ?
C5B2 C5A C52 113.4(5) . . ?
C5B2 C5A C5B1 35.6(15) . . ?
C52 C5A C5B1 113.0(5) . . ?
C62 N61 C66 118.7(8) . . ?
C62 N61 Ag2 128.7(6) . 2_444 ?
C66 N61 Ag2 111.8(6) . 2_444 ?
N61 C62 C63 119.2(9) . . ?
N61 C62 C6A 120.4(12) . . ?
C63 C62 C6A 119.3(12) . . ?
N64 C63 C62 125.3(10) . . ?
C63 N64 C65 113.5(9) . . ?
C63 N64 Ag3 127.2(7) . . ?
C65 N64 Ag3 119.0(7) . . ?
N64 C65 C66 121.6(9) . . ?
N61 C66 C65 121.4(10) . . ?
C6B C6A C62 112.7(5) . . ?
C76 N71 C72 118.5(8) . . ?
C76 N71 Ag4 116.7(6) . 2_545 ?
C72 N71 Ag4 124.2(6) . 2_545 ?
N71 C72 C73 119.0(8) . . ?
N71 C72 C7A 123.1(9) . . ?
C73 C72 C7A 117.9(9) . . ?
N74 C73 C72 120.5(8) . . ?
C73 N74 C75 117.3(8) . . ?
C73 N74 Ag3 119.7(6) . . ?
C75 N74 Ag3 122.5(6) . . ?
N74 C75 C76 122.4(9) . . ?
N71 C76 C75 122.2(9) . . ?
C72 C7A C7B 113.2(5) . . ?
C86 N81 C82 116.9(7) . . ?
C86 N81 Ag2 118.9(5) . . ?
C82 N81 Ag2 124.3(5) . . ?
N81 C82 C83 121.1(7) . . ?
N81 C82 C8A 119.9(8) . . ?
C83 C82 C8A 118.9(8) . . ?
N84 C83 C82 120.0(8) . . ?
C85 N84 C83 118.2(8) . . ?
C85 N84 Ag4 124.5(6) . . ?
C83 N84 Ag4 116.8(6) . . ?
N84 C85 C86 123.8(9) . . ?
N81 C86 C85 119.9(9) . . ?
C8B C8A C82 112.9(5) . . ?
F11 Sb1 F13 90.9(3) . . ?
F11 Sb1 F12 90.8(3) . . ?
F13 Sb1 F12 176.4(8) . . ?
F11 Sb1 F15 91.1(3) . . ?
F13 Sb1 F15 91.3(8) . . ?
F12 Sb1 F15 91.8(9) . . ?
F11 Sb1 F14 90.9(3) . . ?
F13 Sb1 F14 90.3(9) . . ?
F12 Sb1 F14 86.5(9) . . ?
F15 Sb1 F14 177.4(7) . . ?
F11 Sb1 F16 179.7(4) . . ?
F13 Sb1 F16 89.4(3) . . ?
F12 Sb1 F16 88.9(3) . . ?
F15 Sb1 F16 88.9(3) . . ?
F14 Sb1 F16 89.1(3) . . ?
F24B Sb2 F25 46.0(4) . . ?
F24B Sb2 F22B 91.4(6) . . ?
F25 Sb2 F22B 45.4(4) . . ?
F24B Sb2 F26 90.8(3) . . ?
F25 Sb2 F26 90.0(3) . . ?
F22B Sb2 F26 90.5(3) . . ?
F24B Sb2 F22 46.0(4) . . ?
F25 Sb2 F22 92.0(5) . . ?
F22B Sb2 F22 137.5(6) . . ?
F26 Sb2 F22 89.9(3) . . ?
F24B Sb2 F21 90.7(3) . . ?
F25 Sb2 F21 91.5(3) . . ?
F22B Sb2 F21 90.2(3) . . ?
F26 Sb2 F21 178.4(3) . . ?
F22 Sb2 F21 90.6(3) . . ?
F24B Sb2 F23 136.6(6) . . ?
F25 Sb2 F23 90.6(5) . . ?
F22B Sb2 F23 45.1(4) . . ?
F26 Sb2 F23 90.3(3) . . ?
F22 Sb2 F23 177.4(5) . . ?
F21 Sb2 F23 89.1(3) . . ?
F24B Sb2 F23B 90.4(6) . . ?
F25 Sb2 F23B 136.4(6) . . ?
F22B Sb2 F23B 178.2(7) . . ?
F26 Sb2 F23B 89.8(3) . . ?
F22 Sb2 F23B 44.3(4) . . ?
F21 Sb2 F23B 89.5(3) . . ?
F23 Sb2 F23B 133.1(6) . . ?
F24B Sb2 F25B 178.6(7) . . ?
F25 Sb2 F25B 135.3(6) . . ?
F22B Sb2 F25B 89.9(6) . . ?
F26 Sb2 F25B 89.4(3) . . ?
F22 Sb2 F25B 132.6(6) . . ?
F21 Sb2 F25B 89.1(3) . . ?
F23 Sb2 F25B 44.8(4) . . ?
F23B Sb2 F25B 88.3(6) . . ?
F24B Sb2 F24 134.0(6) . . ?
F25 Sb2 F24 179.7(4) . . ?
F22B Sb2 F24 134.6(6) . . ?
F26 Sb2 F24 89.8(3) . . ?
F22 Sb2 F24 87.9(5) . . ?
F21 Sb2 F24 88.7(3) . . ?
F23 Sb2 F24 89.5(5) . . ?
F23B Sb2 F24 43.6(4) . . ?
F25B Sb2 F24 44.7(4) . . ?
F23B F22 F24B 134.5(6) . . ?
F23B F22 Sb2 68.1(4) . . ?
F24B F22 Sb2 66.5(4) . . ?
F25B F23 F22B 134.8(6) . . ?
F25B F23 Sb2 67.8(4) . . ?
F22B F23 Sb2 67.0(4) . . ?
F23B F24 F25B 135.3(5) . . ?
F23B F24 Sb2 67.8(4) . . ?
F25B F24 Sb2 67.5(4) . . ?
F22B F25 F24B 134.5(5) . . ?
F22B F25 Sb2 67.5(4) . . ?
F24B F25 Sb2 67.0(4) . . ?
F23 F22B F25 134.9(5) . . ?
F23 F22B Sb2 67.9(4) . . ?
F25 F22B Sb2 67.0(4) . . ?
F24 F23B F22 136.2(5) . . ?
F24 F23B Sb2 68.6(4) . . ?
F22 F23B Sb2 67.6(4) . . ?
F25 F24B F22 134.5(5) . . ?
F25 F24B Sb2 67.0(4) . . ?
F22 F24B Sb2 67.5(4) . . ?
F23 F25B F24 135.2(5) . . ?
F23 F25B Sb2 67.4(4) . . ?
F24 F25B Sb2 67.8(4) . . ?
F33 Sb3 F31 91.2(3) . . ?
F33 Sb3 F34 94.2(11) . . ?
F31 Sb3 F34 91.3(3) . . ?
F33 Sb3 F35 170.6(8) . . ?
F31 Sb3 F35 89.5(3) . . ?
F34 Sb3 F35 95.2(10) . . ?
F33 Sb3 F32 89.7(8) . . ?
F31 Sb3 F32 90.2(3) . . ?
F34 Sb3 F32 175.9(9) . . ?
F35 Sb3 F32 81.0(9) . . ?
F33 Sb3 F36 89.9(3) . . ?
F31 Sb3 F36 178.4(4) . . ?
F34 Sb3 F36 89.8(3) . . ?
F35 Sb3 F36 89.3(3) . . ?
F32 Sb3 F36 88.7(3) . . ?
F46 Sb4 F44 91.9(3) . . ?
F46 Sb4 F44B 147.4(9) . . ?
F44 Sb4 F44B 120.4(9) . . ?
F46 Sb4 F45 91.1(3) . . ?
F44 Sb4 F45 90.7(5) . . ?
F44B Sb4 F45 84.4(9) . . ?
F46 Sb4 F46B 115(2) . . ?
F44 Sb4 F46B 54(3) . . ?
F44B Sb4 F46B 84.0(15) . . ?
F45 Sb4 F46B 45(3) . . ?
F46 Sb4 F43B 65.7(10) . . ?
F44 Sb4 F43B 119.6(12) . . ?
F44B Sb4 F43B 91.9(6) . . ?
F45 Sb4 F43B 39.4(14) . . ?
F46B Sb4 F43B 85(4) . . ?
F46 Sb4 F45B 114.5(9) . . ?
F44 Sb4 F45B 53.6(12) . . ?
F44B Sb4 F45B 90.7(6) . . ?
F45 Sb4 F45B 134.5(13) . . ?
F46B Sb4 F45B 89(4) . . ?
F43B Sb4 F45B 172.9(17) . . ?
F46 Sb4 F41B 68.0(11) . . ?
F44 Sb4 F41B 114.5(10) . . ?
F44B Sb4 F41B 99.4(13) . . ?
F45 Sb4 F41B 146.8(11) . . ?
F46B Sb4 F41B 167(4) . . ?
F43B Sb4 F41B 107.4(18) . . ?
F45B Sb4 F41B 78.7(16) . . ?
F46 Sb4 F43 91.0(3) . . ?
F44 Sb4 F43 90.0(5) . . ?
F44B Sb4 F43 93.4(9) . . ?
F45 Sb4 F43 177.8(4) . . ?
F46B Sb4 F43 134(4) . . ?
F43B Sb4 F43 141.4(15) . . ?
F45B Sb4 F43 44.9(13) . . ?
F41B Sb4 F43 34.1(10) . . ?
F46 Sb4 F42B 39.0(10) . . ?
F44 Sb4 F42B 52.9(10) . . ?
F44B Sb4 F42B 171.3(15) . . ?
F45 Sb4 F42B 90.0(11) . . ?
F46B Sb4 F42B 87.3(16) . . ?
F43B Sb4 F42B 88.0(6) . . ?
F45B Sb4 F42B 88.5(6) . . ?
F41B Sb4 F42B 89.0(15) . . ?
F43 Sb4 F42B 92.1(11) . . ?
F46 Sb4 F42 90.2(3) . . ?
F44 Sb4 F42 177.7(4) . . ?
F44B Sb4 F42 57.7(9) . . ?
F45 Sb4 F42 90.3(5) . . ?
F46B Sb4 F42 126(3) . . ?
F43B Sb4 F42 62.2(12) . . ?
F45B Sb4 F42 124.5(11) . . ?
F41B Sb4 F42 65.4(10) . . ?
F43 Sb4 F42 89.0(5) . . ?
F42B Sb4 F42 129.1(11) . . ?
F46 Sb4 F41 178.2(4) . . ?
F44 Sb4 F41 89.8(3) . . ?
F44B Sb4 F41 31.0(8) . . ?
F45 Sb4 F41 89.5(3) . . ?
F46B Sb4 F41 66(2) . . ?
F43B Sb4 F41 113.9(10) . . ?
F45B Sb4 F41 66.1(9) . . ?
F41B Sb4 F41 110.7(10) . . ?
F43 Sb4 F41 88.4(3) . . ?
F42B Sb4 F41 142.7(11) . . ?
F42 Sb4 F41 88.1(3) . . ?
F44B F41 Sb4 72.5(6) . . ?
F44B F42 Sb4 60.2(5) . . ?
F41B F43 F45B 139.1(12) . . ?
F41B F43 Sb4 72.7(7) . . ?
F45B F43 Sb4 67.4(7) . . ?
F42B F44 F45B 103.1(16) . . ?
F42B F44 F46B 101(3) . . ?
F45B F44 F46B 102(2) . . ?
F42B F44 Sb4 64.4(6) . . ?
F45B F44 Sb4 63.7(7) . . ?
F46B F44 Sb4 63.3(14) . . ?
F43B F45 F46B 137(2) . . ?
F43B F45 Sb4 70.4(8) . . ?
F46B F45 Sb4 67.4(18) . . ?
F42B F46 Sb4 72.3(7) . . ?
F43 F41B Sb4 73.2(7) . . ?
F46 F42B F44 131.4(7) . . ?
F46 F42B Sb4 68.7(6) . . ?
F44 F42B Sb4 62.7(6) . . ?
F45 F43B Sb4 70.1(8) . . ?
F41 F44B F42 137.0(10) . . ?
F41 F44B Sb4 76.6(7) . . ?
F42 F44B Sb4 62.1(5) . . ?
F43 F45B F44 115.7(12) . . ?
F43 F45B Sb4 67.7(8) . . ?
F44 F45B Sb4 62.7(7) . . ?
F45 F46B F44 115(2) . . ?
F45 F46B Sb4 67.2(18) . . ?
F44 F46B Sb4 62.5(13) . . ?

_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              25.05
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.720
_refine_diff_density_min   -0.645
_refine_diff_density_rms    0.112

#===END

data_2

_exptl_absorpt_correction_nazim   4.1
_diffrn_measurement_domega        0.30
_diffrn_measurement_rtime         35

_chemical_formula_sum
 'C24 H34 Cu N4 O9 S'
_chemical_formula_weight          618.15

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'
 '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    'C 2/c (#15)'

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

_cell_length_a                    13.0570(10)
_cell_length_b                    23.092(3)
_cell_length_c                    19.966(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  106.095(3)
_cell_angle_gamma                 90.00
_cell_volume                      5784.0(10)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min       2.0
_cell_measurement_theta_max       25.0

_exptl_crystal_description        column
_exptl_crystal_colour             blue
_exptl_crystal_size_max           0.18
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.07
_exptl_crystal_density_diffrn     1.420
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2584
_exptl_absorpt_coefficient_mu     0.882
_exptl_absorpt_correction_type    sadabs
_exptl_absorpt_correction_T_min   0.69
_exptl_absorpt_correction_T_max   1.00

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        SMART
_diffrn_detector_type             CCD_plate
_diffrn_measurement_method        omega-scan
_diffrn_standards_decay_%         0.0
_diffrn_reflns_number             34404
_diffrn_reflns_av_R_equivalents   0.0644
_diffrn_reflns_av_sigmaI/netI     0.0562
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        32
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          1.76
_diffrn_reflns_theta_max          30.73
_reflns_number_total              8200
_reflns_number_observed           4954
_reflns_observed_criterion        >2sigma(I)

_computing_structure_solution     SIR97
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     SCHAKAL

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

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+4.9494P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_number_reflns          8200
_refine_ls_number_parameters      302
_refine_ls_number_restraints      14
_refine_ls_R_factor_all           0.1274
_refine_ls_R_factor_obs           0.0782
_refine_ls_wR_factor_all          0.2527
_refine_ls_wR_factor_obs          0.2204
_refine_ls_goodness_of_fit_all    1.040
_refine_ls_restrained_S_all       1.040
_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 0.2500 0.2500 0.5000 0.0543(3) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.0000 0.5000 0.0429(2) Uani 1 2 d S . .
N1A N 0.1728(5) 0.2397(3) 0.5772(4) 0.071(6) Uiso 0.549(9) 1 d PGD A 1
C11A C 0.1426(6) 0.2870(3) 0.6086(4) 0.060(2) Uiso 0.549(9) 1 d PGD A 1
H11A H 0.1659 0.3237 0.6006 0.072 Uiso 0.549(9) 1 calc PR A 1
C12A C 0.0781(6) 0.2801(2) 0.6516(3) 0.075(3) Uiso 0.549(9) 1 d PGD A 1
H12A H 0.0576 0.3122 0.6730 0.090 Uiso 0.549(9) 1 calc PR A 1
C13A C 0.0438(5) 0.2259(2) 0.6633(3) 0.0423(18) Uiso 0.549(9) 1 d PGD A 
1
C14A C 0.0741(5) 0.1787(3) 0.6320(3) 0.062(3) Uiso 0.549(9) 1 d PGD A 1
H14A H 0.0508 0.1419 0.6399 0.074 Uiso 0.549(9) 1 calc PR A 1
C15A C 0.1386(6) 0.1856(3) 0.5889(4) 0.049(2) Uiso 0.549(9) 1 d PGD A 1
H15A H 0.1591 0.1535 0.5676 0.059 Uiso 0.549(9) 1 calc PR A 1
C16A C -0.0272(5) 0.2202(4) 0.71130(13) 0.059(2) Uiso 0.549(9) 1 d PD . 
1
H16A H -0.0781 0.2518 0.7013 0.070 Uiso 0.549(9) 1 calc PR A 1
H16B H -0.0672 0.1844 0.6999 0.070 Uiso 0.549(9) 1 calc PR A 1
N1B N 0.1767(5) 0.2391(2) 0.5761(3) 0.025(3) Uiso 0.451(9) 1 d PGD A 2
C11B C 0.2054(6) 0.2742(3) 0.6344(3) 0.058(3) Uiso 0.451(9) 1 d PGD A 2
H11B H 0.2546 0.3038 0.6369 0.070 Uiso 0.451(9) 1 calc PR A 2
C12B C 0.1611(8) 0.2652(4) 0.6888(4) 0.076(4) Uiso 0.451(9) 1 d PGD A 2
H12B H 0.1804 0.2888 0.7280 0.092 Uiso 0.451(9) 1 calc PR A 2
C13B C 0.0880(8) 0.2212(4) 0.6850(5) 0.077(4) Uiso 0.451(9) 1 d PGD A 2
C14B C 0.0593(8) 0.1861(4) 0.6267(5) 0.115(9) Uiso 0.451(9) 1 d PGD A 2
H14B H 0.0101 0.1565 0.6241 0.138 Uiso 0.451(9) 1 calc PR A 2
C15B C 0.1037(6) 0.1951(4) 0.5723(4) 0.057(3) Uiso 0.451(9) 1 d PGD A 2
H15B H 0.0843 0.1715 0.5330 0.069 Uiso 0.451(9) 1 calc PR A 2
C16B C 0.0588(3) 0.2157(12) 0.7529(6) 0.141(8) Uiso 0.451(9) 1 d PD . 2
H16C H 0.0893 0.1800 0.7755 0.169 Uiso 0.451(9) 1 calc PR A 2
H16D H 0.0917 0.2475 0.7830 0.169 Uiso 0.451(9) 1 calc PR A 2
N2 N 0.0884(3) -0.07133(14) 0.4980(2) 0.0474(8) Uani 1 1 d . . .
C21 C 0.0874(5) -0.1139(2) 0.5430(3) 0.0705(15) Uani 1 1 d . . .
H21 H 0.0452 -0.1094 0.5733 0.085 Uiso 1 1 calc R . .
C22 C 0.1458(6) -0.1641(3) 0.5467(4) 0.096(2) Uani 1 1 d . . .
H22 H 0.1395 -0.1936 0.5770 0.115 Uiso 1 1 calc R . .
C23 C 0.2136(5) -0.1701(2) 0.5050(4) 0.0836(19) Uani 1 1 d D . .
C24 C 0.2172(5) -0.1254(2) 0.4608(4) 0.085(2) Uani 1 1 d . . .
H24 H 0.2622 -0.1279 0.4320 0.102 Uiso 1 1 calc R . .
C25 C 0.1552(4) -0.0767(2) 0.4581(3) 0.0634(13) Uani 1 1 d . . .
H25 H 0.1599 -0.0468 0.4279 0.076 Uiso 1 1 calc R . .
C26 C 0.2832(4) -0.22321(14) 0.5093(5) 0.107(3) Uani 1 1 d D . .
H26A H 0.3272 -0.2188 0.4776 0.129 Uiso 1 1 calc R . .
H26B H 0.3300 -0.2269 0.5562 0.129 Uiso 1 1 calc R . .
N3 N 0.1149(3) 0.28635(16) 0.43654(18) 0.0469(8) Uani 1 1 d . A .
C31 C 0.0541(5) 0.2573(2) 0.3830(3) 0.0668(14) Uani 1 1 d . . .
H31 H 0.0726 0.2192 0.3765 0.080 Uiso 1 1 calc R A .
C32 C -0.0349(5) 0.2803(2) 0.3364(3) 0.0705(15) Uani 1 1 d . A .
H32 H -0.0748 0.2578 0.2997 0.085 Uiso 1 1 calc R . .
C33 C -0.0651(4) 0.3370(2) 0.3440(2) 0.0577(11) Uani 1 1 d . . .
C34 C -0.0042(4) 0.3664(2) 0.4014(3) 0.0619(13) Uani 1 1 d . A .
H34 H -0.0225 0.4041 0.4101 0.074 Uiso 1 1 calc R . .
C35 C 0.0845(3) 0.3402(2) 0.4462(3) 0.0573(11) Uani 1 1 d . . .
H35 H 0.1242 0.3610 0.4845 0.069 Uiso 1 1 calc R A .
C36 C -0.1602(5) 0.3629(3) 0.2906(3) 0.0803(17) Uani 1 1 d . A .
H36A H -0.1575 0.3504 0.2448 0.096 Uiso 1 1 calc R . .
H36B H -0.2244 0.3466 0.2985 0.096 Uiso 1 1 calc R . .
N4 N -0.3974(3) 0.48012(16) 0.09689(19) 0.0487(8) Uani 1 1 d . . .
C41 C -0.3003(5) 0.4598(3) 0.0989(3) 0.0756(16) Uani 1 1 d . . .
H41 H -0.2824 0.4556 0.0572 0.091 Uiso 1 1 calc R . .
C42 C -0.2264(5) 0.4449(3) 0.1597(3) 0.087(2) Uani 1 1 d . . .
H42 H -0.1590 0.4327 0.1585 0.105 Uiso 1 1 calc R . .
C43 C -0.2505(4) 0.4477(2) 0.2233(3) 0.0649(13) Uani 1 1 d . A .
C44 C -0.3465(5) 0.4722(3) 0.2214(3) 0.0706(15) Uani 1 1 d . . .
H44 H -0.3649 0.4784 0.2626 0.085 Uiso 1 1 calc R . .
C45 C -0.4171(4) 0.4880(2) 0.1576(3) 0.0631(13) Uani 1 1 d . . .
H45 H -0.4815 0.5050 0.1579 0.076 Uiso 1 1 calc R . .
C46 C -0.1706(5) 0.4271(3) 0.2897(3) 0.0771(16) Uani 1 1 d . . .
H46A H -0.1017 0.4444 0.2931 0.093 Uiso 1 1 calc R A .
H46B H -0.1933 0.4395 0.3297 0.093 Uiso 1 1 calc R . .
S S 0.16846(8) 0.09503(4) 0.41141(5) 0.0399(2) Uani 1 1 d . . .
O1 O 0.1875(2) 0.14703(12) 0.45548(16) 0.0513(7) Uani 1 1 d . . .
O2 O 0.1126(3) 0.05123(13) 0.44154(19) 0.0595(8) Uani 1 1 d . . .
O3 O 0.2705(3) 0.0724(2) 0.4072(3) 0.0913(14) Uani 1 1 d . . .
O4 O 0.1013(4) 0.1111(2) 0.34242(19) 0.0868(12) Uani 1 1 d . . .
O1W O 0.1138(4) 0.1421(2) 0.2130(3) 0.1018(15) Uiso 1 1 d . . .
O2W O 0.3875(7) 0.0754(4) 0.3141(5) 0.175(3) Uiso 1 1 d . . .
O3W O 0.3966(7) 0.0125(4) -0.0159(5) 0.162(3) Uiso 1 1 d . . .
O4W O 0.6817(10) 0.1317(6) 0.3073(7) 0.243(5) Uiso 1 1 d . . .
O5W O 0.5920(14) 0.0858(8) 0.4001(10) 0.320(8) Uiso 1 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Cu1 0.0424(4) 0.0871(6) 0.0402(4) 0.0325(4) 0.0229(3) 0.0250(4)
Cu2 0.0446(4) 0.0301(3) 0.0468(4) -0.0135(3) 0.0008(3) 0.0077(3)
N2 0.0495(19) 0.0299(15) 0.063(2) -0.0060(15) 0.0166(16) 0.0047(14)
C21 0.082(4) 0.052(3) 0.093(4) 0.017(3) 0.049(3) 0.025(3)
C22 0.113(5) 0.052(3) 0.150(7) 0.027(4) 0.080(5) 0.032(3)
C23 0.081(4) 0.041(3) 0.144(6) 0.004(3) 0.057(4) 0.017(2)
C24 0.096(4) 0.048(3) 0.138(6) 0.006(3) 0.077(4) 0.017(3)
C25 0.075(3) 0.040(2) 0.088(4) 0.005(2) 0.043(3) 0.006(2)
C26 0.100(5) 0.045(3) 0.194(9) 0.001(4) 0.069(6) 0.024(3)
N3 0.0445(18) 0.055(2) 0.0423(18) 0.0143(15) 0.0133(15) 0.0091(15)
C31 0.086(4) 0.047(3) 0.058(3) 0.010(2) 0.005(3) 0.019(2)
C32 0.087(4) 0.050(3) 0.054(3) 0.006(2) -0.015(3) 0.005(3)
C33 0.054(3) 0.055(3) 0.055(3) 0.010(2) -0.001(2) 0.007(2)
C34 0.046(2) 0.056(3) 0.073(3) -0.009(2) -0.002(2) 0.013(2)
C35 0.042(2) 0.061(3) 0.061(3) -0.007(2) 0.001(2) 0.008(2)
C36 0.071(3) 0.069(3) 0.078(4) 0.005(3) -0.018(3) 0.010(3)
N4 0.0472(19) 0.0456(18) 0.0483(19) 0.0119(15) 0.0049(15) 0.0070(15)
C41 0.067(3) 0.104(4) 0.052(3) 0.006(3) 0.011(2) 0.035(3)
C42 0.071(4) 0.120(5) 0.070(4) 0.013(3) 0.016(3) 0.046(4)
C43 0.074(3) 0.063(3) 0.051(3) 0.015(2) 0.007(2) 0.027(3)
C44 0.080(4) 0.079(4) 0.051(3) 0.018(3) 0.015(2) 0.033(3)
C45 0.065(3) 0.071(3) 0.052(3) 0.015(2) 0.015(2) 0.027(2)
C46 0.082(4) 0.080(4) 0.056(3) 0.007(3) -0.002(3) 0.031(3)
S 0.0416(5) 0.0418(5) 0.0362(5) -0.0007(4) 0.0107(4) 0.0000(4)
O1 0.0558(17) 0.0403(15) 0.0553(17) -0.0037(13) 0.0113(14) -0.0091(13)
O2 0.0631(19) 0.0401(15) 0.076(2) 0.0034(15) 0.0209(17) -0.0112(14)
O3 0.063(2) 0.098(3) 0.124(4) -0.011(3) 0.045(2) 0.018(2)
O4 0.095(3) 0.110(3) 0.0439(19) 0.006(2) -0.0006(19) 0.002(2)

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

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cu1 N1B 2.022(6) 7_556 ?
Cu1 N1B 2.022(6) . ?
Cu1 N3 2.046(3) . ?
Cu1 N3 2.046(3) 7_556 ?
Cu1 N1A 2.079(7) . ?
Cu1 N1A 2.079(7) 7_556 ?
Cu1 O1 2.590(3) . ?
Cu1 O1 2.590(3) 7_556 ?
Cu2 N2 2.018(3) 5_556 ?
Cu2 N2 2.018(3) . ?
Cu2 N4 2.076(3) 8_556 ?
Cu2 N4 2.076(3) 4_445 ?
Cu2 O2 2.424(3) . ?
Cu2 O2 2.424(3) 5_556 ?
N1A C11A 1.370(4) . ?
N1A C15A 1.370(4) . ?
C11A C12A 1.370(4) . ?
C12A C13A 1.370(4) . ?
C13A C14A 1.370(4) . ?
C13A C16A 1.512(5) . ?
C14A C15A 1.370(4) . ?
C16A C16A 1.511(5) 2_556 ?
N1B C11B 1.381(5) . ?
N1B C15B 1.381(5) . ?
C11B C12B 1.381(5) . ?
C12B C13B 1.381(5) . ?
C13B C14B 1.381(5) . ?
C13B C16B 1.513(5) . ?
C14B C15B 1.381(5) . ?
C16B C16B 1.507(5) 2_556 ?
N2 C21 1.334(6) . ?
N2 C25 1.340(6) . ?
C21 C22 1.378(7) . ?
C22 C23 1.381(8) . ?
C23 C24 1.367(9) . ?
C23 C26 1.515(4) . ?
C24 C25 1.377(7) . ?
C26 C26 1.497(5) 7_546 ?
N3 C31 1.324(7) . ?
N3 C35 1.336(6) . ?
C31 C32 1.379(7) . ?
C32 C33 1.389(7) . ?
C33 C34 1.378(7) . ?
C33 C36 1.517(6) . ?
C34 C35 1.391(6) . ?
C36 C46 1.488(8) . ?
N4 C45 1.318(6) . ?
N4 C41 1.342(6) . ?
N4 Cu2 2.076(3) 4_455 ?
C41 C42 1.369(8) . ?
C42 C43 1.392(8) . ?
C43 C44 1.366(7) . ?
C43 C46 1.518(7) . ?
C44 C45 1.399(7) . ?
S O3 1.454(4) . ?
S O4 1.461(4) . ?
S O1 1.469(3) . ?
S O2 1.469(3) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag

N1B Cu1 N1B 180.0 7_556 . ?
N1B Cu1 N3 89.46(19) 7_556 . ?
N1B Cu1 N3 90.54(19) . . ?
N1B Cu1 N3 90.54(19) 7_556 7_556 ?
N1B Cu1 N3 89.46(19) . 7_556 ?
N3 Cu1 N3 180.000(1) . 7_556 ?
N3 Cu1 N1A 89.5(2) . . ?
N3 Cu1 N1A 90.5(2) 7_556 . ?
N3 Cu1 N1A 90.5(2) . 7_556 ?
N3 Cu1 N1A 89.5(2) 7_556 7_556 ?
N1A Cu1 N1A 180.0 . 7_556 ?
N1B Cu1 O1 91.45(18) 7_556 . ?
N1B Cu1 O1 88.55(18) . . ?
N3 Cu1 O1 91.54(13) . . ?
N3 Cu1 O1 88.46(13) 7_556 . ?
N1A Cu1 O1 88.72(19) . . ?
N1A Cu1 O1 91.28(19) 7_556 . ?
N1B Cu1 O1 88.55(18) 7_556 7_556 ?
N1B Cu1 O1 91.45(18) . 7_556 ?
N3 Cu1 O1 88.46(13) . 7_556 ?
N3 Cu1 O1 91.54(13) 7_556 7_556 ?
N1A Cu1 O1 91.28(19) . 7_556 ?
N1A Cu1 O1 88.72(19) 7_556 7_556 ?
O1 Cu1 O1 180.00(5) . 7_556 ?
C11A N1A C15A 120.0 . . ?
C11A N1A Cu1 120.6(3) . . ?
C15A N1A Cu1 118.7(3) . . ?
C12A C11A N1A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A C16A 118.3(5) . . ?
C14A C13A C16A 121.7(5) . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A N1A 120.0 . . ?
C16A C16A C13A 116.8(7) 2_556 . ?
C11B N1B C15B 120.0 . . ?
C11B N1B Cu1 119.0(3) . . ?
C15B N1B Cu1 120.9(3) . . ?
N1B C11B C12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B C16B 110.7(10) . . ?
C14B C13B C16B 129.0(10) . . ?
C13B C14B C15B 120.0 . . ?
C14B C15B N1B 120.0 . . ?
C16B C16B C13B 115.9(11) 2_556 . ?
C21 N2 C25 117.5(4) . . ?
C21 N2 Cu2 118.4(3) . . ?
C25 N2 Cu2 123.9(3) . . ?
N2 C21 C22 123.2(5) . . ?
C21 C22 C23 119.3(5) . . ?
C24 C23 C22 117.1(4) . . ?
C24 C23 C26 121.3(6) . . ?
C22 C23 C26 121.5(6) . . ?
C23 C24 C25 121.1(5) . . ?
N2 C25 C24 121.7(5) . . ?
C26 C26 C23 111.0(5) 7_546 . ?
C31 N3 C35 117.0(4) . . ?
C31 N3 Cu1 120.9(3) . . ?
C35 N3 Cu1 122.2(3) . . ?
N3 C31 C32 123.7(5) . . ?
C31 C32 C33 120.0(5) . . ?
C34 C33 C32 116.1(4) . . ?
C34 C33 C36 124.2(5) . . ?
C32 C33 C36 119.7(5) . . ?
C33 C34 C35 120.4(4) . . ?
N3 C35 C34 122.7(4) . . ?
C46 C36 C33 117.0(5) . . ?
C45 N4 C41 116.3(4) . . ?
C45 N4 Cu2 125.9(3) . 4_455 ?
C41 N4 Cu2 117.8(3) . 4_455 ?
N4 C41 C42 122.9(5) . . ?
C41 C42 C43 121.0(5) . . ?
C44 C43 C42 115.6(5) . . ?
C44 C43 C46 123.9(5) . . ?
C42 C43 C46 120.4(5) . . ?
C43 C44 C45 120.1(5) . . ?
N4 C45 C44 123.7(5) . . ?
C36 C46 C43 111.2(5) . . ?
O3 S O4 110.9(3) . . ?
O3 S O1 108.8(2) . . ?
O4 S O1 108.4(2) . . ?
O3 S O2 110.0(3) . . ?
O4 S O2 108.9(2) . . ?
O1 S O2 109.76(19) . . ?
S O2 Cu2 165.7(2) . . ?

_diffrn_measured_fraction_theta_max    0.910
_diffrn_reflns_theta_full              30.73
_diffrn_measured_fraction_theta_full   0.910
_refine_diff_density_max    1.159
_refine_diff_density_min   -0.640
_refine_diff_density_rms    0.107

#===END