#-----------------------------------------------------------------
#---


data_[2]PF6_100K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H31 Cl Cu N5, F6 P'
_chemical_formula_sum            'C15 H31 Cl Cu F6 N5 P'
_chemical_formula_weight         525.41

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4294(14)
_cell_length_b                   10.0642(16)
_cell_length_c                   13.427(2)
_cell_angle_alpha                102.327(2)
_cell_angle_beta                 99.113(2)
_cell_angle_gamma                90.022(2)
_cell_volume                     1098.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4185
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.56
_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             542
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            5303
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3803
_reflns_number_gt                3589
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0239P)²+0.6976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3803
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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





P1 P 0.71397(5) 0.19000(4) 0.79662(3) 0.01466(11) Uani 1 1 d . . .
F5 F 0.71379(13) 0.03288(11) 0.80267(9) 0.0246(2) Uani 1 1 d . . .
F3 F 0.62486(13) 0.22464(11) 0.89697(8) 0.0244(2) Uani 1 1 d . . .
F1 F 0.80107(13) 0.15652(11) 0.69758(8) 0.0252(2) Uani 1 1 d . . .
F6 F 0.71185(13) 0.34831(11) 0.79187(9) 0.0249(2) Uani 1 1 d . . .
F4 F 0.88392(12) 0.21524(11) 0.87088(9) 0.0262(3) Uani 1 1 d . . .
F2 F 0.54180(12) 0.16641(12) 0.72416(8) 0.0269(3) Uani 1 1 d . . .
Cu1 Cu 0.18076(2) 0.68426(2) 0.780538(16) 0.01348(7) Uani 1 1 d . . .
Cl1 Cl -0.08854(5) 0.67643(5) 0.75843(4) 0.02894(12) Uani 1 1 d . . .
C5 C 0.4745(2) 0.59229(18) 0.88193(13) 0.0169(4) Uani 1 1 d . . .
H5A H 0.4509 0.6243 0.9529 0.020 Uiso 1 1 calc R . .
H5B H 0.5904 0.5733 0.8864 0.020 Uiso 1 1 calc R . .
C2 C 0.3705(2) 0.93399(19) 0.82696(15) 0.0205(4) Uani 1 1 d . . .
H2A H 0.3897 1.0286 0.8675 0.025 Uiso 1 1 calc R . .
H2B H 0.4024 0.9296 0.7585 0.025 Uiso 1 1 calc R . .
C1 C 0.4703(2) 0.83868(18) 0.88232(14) 0.0190(4) Uani 1 1 d . . .
H1A H 0.5861 0.8619 0.8888 0.023 Uiso 1 1 calc R . .
H1B H 0.4435 0.8465 0.9525 0.023 Uiso 1 1 calc R . .
C10 C 0.3944(2) 0.65940(18) 0.63030(13) 0.0158(4) Uani 1 1 d . . .
C6 C 0.3743(2) 0.46477(18) 0.82819(14) 0.0187(4) Uani 1 1 d . . .
H6A H 0.4037 0.4300 0.7591 0.022 Uiso 1 1 calc R . .
H6B H 0.3959 0.3935 0.8688 0.022 Uiso 1 1 calc R . .
C12 C 0.2861(2) 0.64604(19) 0.46841(14) 0.0213(4) Uani 1 1 d . . .
H12 H 0.2714 0.6445 0.3965 0.026 Uiso 1 1 calc R . .
C9 C 0.5146(2) 0.6733(2) 0.72717(13) 0.0192(4) Uani 1 1 d . . .
H9A H 0.5763 0.5892 0.7243 0.023 Uiso 1 1 calc R . .
H9B H 0.5912 0.7500 0.7325 0.023 Uiso 1 1 calc R . .
C13 C 0.5870(2) 0.69640(18) 0.51183(14) 0.0195(4) Uani 1 1 d . . .
H13A H 0.5926 0.6530 0.4391 0.023 Uiso 1 1 calc R . .
H13B H 0.6730 0.6594 0.5564 0.023 Uiso 1 1 calc R . .
C11 C 0.1705(2) 0.63254(19) 0.52508(14) 0.0201(4) Uani 1 1 d . . .
H11 H 0.0589 0.6193 0.4988 0.024 Uiso 1 1 calc R . .
C7 C 0.1404(2) 0.4991(2) 0.91589(14) 0.0216(4) Uani 1 1 d . . .
H7A H 0.1535 0.4102 0.9343 0.032 Uiso 1 1 calc R . .
H7B H 0.0263 0.5206 0.9077 0.032 Uiso 1 1 calc R . .
H7C H 0.2015 0.5690 0.9707 0.032 Uiso 1 1 calc R . .
C15 C 0.7691(2) 0.8843(2) 0.49269(16) 0.0296(5) Uani 1 1 d . . .
H15A H 0.8596 0.8411 0.5272 0.044 Uiso 1 1 calc R . .
H15B H 0.7879 0.9833 0.5103 0.044 Uiso 1 1 calc R . .
H15C H 0.7593 0.8516 0.4177 0.044 Uiso 1 1 calc R . .
C3 C 0.1070(2) 0.9544(2) 0.73085(15) 0.0243(4) Uani 1 1 d . . .
H3A H 0.1244 1.0535 0.7485 0.036 Uiso 1 1 calc R . .
H3B H -0.0079 0.9318 0.7238 0.036 Uiso 1 1 calc R . .
H3C H 0.1447 0.9172 0.6654 0.036 Uiso 1 1 calc R . .
C4 C 0.1332(2) 0.9484(2) 0.91118(15) 0.0249(4) Uani 1 1 d . . .
H4A H 0.1457 1.0479 0.9290 0.037 Uiso 1 1 calc R . .
H4B H 0.1927 0.9107 0.9671 0.037 Uiso 1 1 calc R . .
H4C H 0.0191 0.9217 0.9016 0.037 Uiso 1 1 calc R . .
C8 C 0.1096(2) 0.38761(18) 0.73614(15) 0.0220(4) Uani 1 1 d . . .
H8A H 0.1434 0.3882 0.6697 0.033 Uiso 1 1 calc R . .
H8B H -0.0056 0.4044 0.7313 0.033 Uiso 1 1 calc R . .
H8C H 0.1305 0.2989 0.7536 0.033 Uiso 1 1 calc R . .
C14 C 0.6149(2) 0.84855(19) 0.52802(15) 0.0235(4) Uani 1 1 d . . .
H14A H 0.6205 0.8907 0.6022 0.028 Uiso 1 1 calc R . .
H14B H 0.5229 0.8868 0.4892 0.028 Uiso 1 1 calc R . .
N1 N 0.43326(16) 0.69773(15) 0.82044(11) 0.0147(3) Uani 1 1 d . . .
N5 N 0.43008(17) 0.66262(15) 0.53612(11) 0.0167(3) Uani 1 1 d . . .
N4 N 0.23888(17) 0.64080(15) 0.62707(11) 0.0171(3) Uani 1 1 d . . .
N3 N 0.20077(17) 0.49538(15) 0.81733(11) 0.0155(3) Uani 1 1 d . . .
N2 N 0.19755(17) 0.89489(15) 0.81373(12) 0.0176(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F1 1.5934(11) . ?
P1 F4 1.5969(11) . ?
P1 F5 1.6006(11) . ?
P1 F2 1.6010(11) . ?
P1 F6 1.6080(11) . ?
P1 F3 1.6190(11) . ?
Cu1 N3 2.0642(15) . ?
Cu1 N2 2.0709(15) . ?
Cu1 N1 2.1079(14) . ?
Cu1 N4 2.1478(15) . ?
Cu1 Cl1 2.2413(6) . ?
C5 N1 1.487(2) . ?
C5 C6 1.514(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2 N2 1.483(2) . ?
C2 C1 1.512(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 N1 1.488(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C10 N4 1.317(2) . ?
C10 N5 1.352(2) . ?
C10 C9 1.497(2) . ?
C6 N3 1.485(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C12 C11 1.351(3) . ?
C12 N5 1.383(2) . ?
C12 H12 0.9500 . ?
C9 N1 1.497(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C13 N5 1.468(2) . ?
C13 C14 1.513(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C11 N4 1.384(2) . ?
C11 H11 0.9500 . ?
C7 N3 1.484(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 C14 1.520(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 N2 1.482(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.490(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 N3 1.478(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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
F1 P1 F4 90.68(6) . . ?
F1 P1 F5 90.65(6) . . ?
F4 P1 F5 90.18(6) . . ?
F1 P1 F2 90.49(6) . . ?
F4 P1 F2 178.77(7) . . ?
F5 P1 F2 90.18(6) . . ?
F1 P1 F6 90.32(6) . . ?
F4 P1 F6 90.08(6) . . ?
F5 P1 F6 179.00(6) . . ?
F2 P1 F6 89.53(6) . . ?
F1 P1 F3 179.68(7) . . ?
F4 P1 F3 89.52(6) . . ?
F5 P1 F3 89.61(6) . . ?
F2 P1 F3 89.31(6) . . ?
F6 P1 F3 89.42(6) . . ?
N3 Cu1 N2 154.28(6) . . ?
N3 Cu1 N1 84.86(6) . . ?
N2 Cu1 N1 84.64(6) . . ?
N3 Cu1 N4 101.41(6) . . ?
N2 Cu1 N4 100.24(6) . . ?
N1 Cu1 N4 81.84(5) . . ?
N3 Cu1 Cl1 93.82(4) . . ?
N2 Cu1 Cl1 93.83(4) . . ?
N1 Cu1 Cl1 173.15(4) . . ?
N4 Cu1 Cl1 105.01(4) . . ?
N1 C5 C6 107.70(13) . . ?
N1 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
N1 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N2 C2 C1 109.80(14) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C1 C2 107.68(14) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N4 C10 N5 111.61(15) . . ?
N4 C10 C9 123.21(15) . . ?
N5 C10 C9 125.18(15) . . ?
N3 C6 C5 109.92(14) . . ?
N3 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C11 C12 N5 106.14(16) . . ?
C11 C12 H12 126.9 . . ?
N5 C12 H12 126.9 . . ?
N1 C9 C10 111.01(14) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N5 C13 C14 111.60(15) . . ?
N5 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N5 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C12 C11 N4 109.94(16) . . ?
C12 C11 H11 125.0 . . ?
N4 C11 H11 125.0 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C14 C15 112.07(16) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C5 N1 C1 112.85(13) . . ?
C5 N1 C9 110.92(13) . . ?
C1 N1 C9 110.55(14) . . ?
C5 N1 Cu1 105.35(10) . . ?
C1 N1 Cu1 104.92(10) . . ?
C9 N1 Cu1 112.04(10) . . ?
C10 N5 C12 106.82(15) . . ?
C10 N5 C13 127.02(15) . . ?
C12 N5 C13 125.65(15) . . ?
C10 N4 C11 105.48(15) . . ?
C10 N4 Cu1 110.32(11) . . ?
C11 N4 Cu1 141.60(12) . . ?
C8 N3 C7 108.72(14) . . ?
C8 N3 C6 109.03(14) . . ?
C7 N3 C6 110.48(13) . . ?
C8 N3 Cu1 112.23(11) . . ?
C7 N3 Cu1 109.71(11) . . ?
C6 N3 Cu1 106.66(10) . . ?
C3 N2 C2 109.28(14) . . ?
C3 N2 C4 108.39(14) . . ?
C2 N2 C4 110.22(14) . . ?
C3 N2 Cu1 112.85(12) . . ?
C2 N2 Cu1 106.92(11) . . ?
C4 N2 Cu1 109.18(11) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.051



data_[3]Tf2N_100K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H27 Cl Cu N5, C2 F6 N O4 S2'
_chemical_formula_sum            'C15 H27 Cl Cu F6 N6 O4 S2'
_chemical_formula_weight         632.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1069(14)
_cell_length_b                   8.5666(15)
_cell_length_c                   20.655(4)
_cell_angle_alpha                87.973(2)
_cell_angle_beta                 79.639(2)
_cell_angle_gamma                63.172(2)
_cell_volume                     1257.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4530
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.53
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7241
_exptl_absorpt_correction_T_max  0.9404
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            5996
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4318
_reflns_number_gt                4021
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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.
 During the refinement, the restraint commands 'DFIX' and 'SADI'
was also
 used to refine the distances of S-N bonds, S=O bonds and C-F
bonds in the
 disorder of Tf2N anions. The restraint command 'ISOR' was also
used to refine
 the non-H  atoms with NPD and ADP problems. These atoms are as
follows: C1
 C4 C7 C16 C20 C22 N3 N8 O3 O7 C5 S4 S2.
;

_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)+(0.0301P)²+4.2258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4318
_refine_ls_number_parameters     525
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.268
_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


S1 S 0.156(3) 0.471(2) 0.0269(9) 0.029(2) Uani 0.50 1 d P . 1
S2 S 0.6644(5) 0.5133(4) 0.47135(16) 0.045(3) Uani 0.50 1 d PDU . 1
F1 F 0.3315(11) 0.1316(9) 0.0295(4) 0.055(2) Uani 0.50 1 d P . 1
F2 F 0.3120(10) 0.2280(9) -0.0688(3) 0.0535(18) Uani 0.50 1 d P . 1
F3 F 0.5033(9) 0.2506(10) -0.0162(4) 0.0584(19) Uani 0.50 1 d P . 1
F4 F 0.7504(9) 0.7396(8) 0.4821(3) 0.0421(15) Uani 0.50 1 d PD . 1
F5 F 0.7417(9) 0.6078(8) 0.5756(3) 0.0404(14) Uani 0.50 1 d PD . 1
F6 F 0.4773(7) 0.7833(7) 0.5422(3) 0.0419(15) Uani 0.50 1 d PD . 1
O1 O 0.0792(11) 0.4881(10) 0.0841(3) 0.0333(16) Uani 0.50 1 d P . 1
O2 O 0.2634(10) 0.6039(9) 0.0087(4) 0.0357(16) Uani 0.50 1 d P A 1
O3 O 0.7809(11) 0.3570(9) 0.4987(4) 0.0344(17) Uani 0.50 1 d PDU . 1
O4 O 0.7344(9) 0.5745(8) 0.4116(3) 0.0311(15) Uani 0.50 1 d PD B 1
N2 N 0.563(3) 0.470(3) 0.2382(10) 0.024(4) Uani 0.400(10) 1 d P C 1
N3 N 0.892(2) 0.0494(18) 0.1518(8) 0.021(4) Uani 0.400(10) 1 d PU C 1
C1 C 0.876(2) 0.4631(13) 0.2201(9) 0.040(4) Uani 0.400(10) 1 d PDU C 1
H1A H 0.9496 0.5188 0.2331 0.048 Uiso 0.400(10) 1 calc PR C 1
H1B H 0.8864 0.4621 0.1716 0.048 Uiso 0.400(10) 1 calc PR C 1
C2 C 0.676(2) 0.5497(15) 0.2547(6) 0.034(4) Uani 0.400(10) 1 d P C 1
H2A H 0.6736 0.5463 0.3028 0.041 Uiso 0.400(10) 1 calc PR C 1
H2B H 0.6190 0.6743 0.2436 0.041 Uiso 0.400(10) 1 calc PR C 1
C3 C 0.519(2) 0.503(2) 0.1721(8) 0.033(4) Uani 0.400(10) 1 d P C 1
H3A H 0.6355 0.4632 0.1395 0.049 Uiso 0.400(10) 1 calc PR C 1
H3B H 0.4405 0.6281 0.1687 0.049 Uiso 0.400(10) 1 calc PR C 1
H3C H 0.4506 0.4379 0.1637 0.049 Uiso 0.400(10) 1 calc PR C 1
C4 C 0.381(4) 0.526(4) 0.2829(16) 0.030(6) Uani 0.400(10) 1 d PU C 1
H4A H 0.4019 0.5024 0.3283 0.045 Uiso 0.400(10) 1 calc PR C 1
H4B H 0.3172 0.4613 0.2705 0.045 Uiso 0.400(10) 1 calc PR C 1
H4C H 0.3033 0.6519 0.2797 0.045 Uiso 0.400(10) 1 calc PR C 1
C5 C 1.0906(14) 0.1582(16) 0.1935(5) 0.015(3) Uani 0.400(10) 1 d PDU C 1
H5A H 1.1632 0.0491 0.2147 0.019 Uiso 0.400(10) 1 calc PR C 1
H5B H 1.1762 0.2110 0.1780 0.019 Uiso 0.400(10) 1 calc PR C 1
C6 C 1.0355(15) 0.1067(15) 0.1313(5) 0.024(3) Uani 0.400(10) 1 d P C 1
H6A H 0.9879 0.2089 0.1037 0.029 Uiso 0.400(10) 1 calc PR C 1
H6B H 1.1479 0.0114 0.1046 0.029 Uiso 0.400(10) 1 calc PR C 1
C7 C 0.986(3) -0.141(3) 0.1688(11) 0.030(5) Uani 0.400(10) 1 d PU C 1
H7A H 0.8897 -0.1742 0.1912 0.044 Uiso 0.400(10) 1 calc PR C 1
H7B H 1.0745 -0.1571 0.1979 0.044 Uiso 0.400(10) 1 calc PR C 1
H7C H 1.0530 -0.2150 0.1283 0.044 Uiso 0.400(10) 1 calc PR C 1
C8 C 0.788(2) 0.0637(17) 0.0975(6) 0.030(3) Uani 0.400(10) 1 d P C 1
H8A H 0.6981 0.0167 0.1111 0.046 Uiso 0.400(10) 1 calc PR C 1
H8B H 0.8778 -0.0033 0.0582 0.046 Uiso 0.400(10) 1 calc PR C 1
H8C H 0.7212 0.1869 0.0875 0.046 Uiso 0.400(10) 1 calc PR C 1
S3 S 0.161(2) 0.5025(18) 0.0183(8) 0.025(2) Uani 0.50 1 d P . 2
S4 S 0.6719(4) 0.5016(4) 0.47580(17) 0.042(3) Uani 0.50 1 d PDU . 2
F7 F 0.2654(12) 0.1696(9) -0.0039(5) 0.058(2) Uani 0.50 1 d P . 2
F8 F 0.4413(11) 0.2646(9) -0.0654(4) 0.060(2) Uani 0.50 1 d P . 2
F9 F 0.4616(10) 0.2234(9) 0.0366(4) 0.0559(18) Uani 0.50 1 d P . 2
F10 F 0.8270(7) 0.6644(8) 0.5333(3) 0.0403(14) Uani 0.50 1 d PD . 2
F11 F 0.5662(9) 0.6942(8) 0.5877(2) 0.0424(15) Uani 0.50 1 d PD . 2
F12 F 0.5752(8) 0.8521(6) 0.5090(3) 0.0385(14) Uani 0.50 1 d PD . 2
O5 O 0.1960(13) 0.4751(10) 0.0907(4) 0.0406(18) Uani 0.50 1 d P D 2
O6 O 0.1712(11) 0.5958(10) -0.0191(4) 0.0397(17) Uani 0.50 1 d P . 2
O7 O 0.8554(9) 0.3570(8) 0.4701(4) 0.0297(15) Uani 0.50 1 d PDU E 2
O8 O 0.5967(8) 0.5512(8) 0.4173(3) 0.0239(13) Uani 0.50 1 d PD . 2
N8 N 0.558(2) 0.451(2) 0.2222(7) 0.025(4) Uani 0.600(10) 1 d PU C 2
N9 N 0.9370(14) 0.0185(12) 0.1681(4) 0.025(2) Uani 0.600(10) 1 d P C 2
C16 C 0.8328(15) 0.4802(9) 0.2452(6) 0.033(2) Uani 0.600(10) 1 d PDU C 2
H16A H 0.9245 0.5251 0.2281 0.040 Uiso 0.600(10) 1 calc PR C 2
H16B H 0.7738 0.5295 0.2908 0.040 Uiso 0.600(10) 1 calc PR C 2
C17 C 0.6826(13) 0.5395(10) 0.2027(4) 0.035(2) Uani 0.600(10) 1 d P C 2
H17A H 0.6060 0.6682 0.2083 0.043 Uiso 0.600(10) 1 calc PR C 2
H17B H 0.7427 0.5093 0.1557 0.043 Uiso 0.600(10) 1 calc PR C 2
C18 C 0.4620(16) 0.4601(17) 0.1664(6) 0.038(3) Uani 0.600(10) 1 d P C 2
H18A H 0.5562 0.3989 0.1272 0.057 Uiso 0.600(10) 1 calc PR C 2
H18B H 0.3872 0.5828 0.1573 0.057 Uiso 0.600(10) 1 calc PR C 2
H18C H 0.3793 0.4041 0.1779 0.057 Uiso 0.600(10) 1 calc PR C 2
C19 C 0.414(3) 0.553(2) 0.2827(10) 0.040(4) Uani 0.600(10) 1 d P C 2
H19A H 0.3371 0.4933 0.2986 0.060 Uiso 0.600(10) 1 calc PR C 2
H19B H 0.3332 0.6717 0.2711 0.060 Uiso 0.600(10) 1 calc PR C 2
H19C H 0.4794 0.5590 0.3174 0.060 Uiso 0.600(10) 1 calc PR C 2
C20 C 1.0741(14) 0.2182(16) 0.1826(4) 0.037(3) Uani 0.600(10) 1 d PDU C 2
H20A H 1.0214 0.2861 0.1452 0.044 Uiso 0.600(10) 1 calc PR C 2
H20B H 1.1906 0.2259 0.1860 0.044 Uiso 0.600(10) 1 calc PR C 2
C21 C 1.1105(10) 0.0343(13) 0.1749(4) 0.036(2) Uani 0.600(10) 1 d P C 2
H21A H 1.1591 -0.0289 0.2137 0.043 Uiso 0.600(10) 1 calc PR C 2
H21B H 1.2086 -0.0221 0.1354 0.043 Uiso 0.600(10) 1 calc PR C 2
C22 C 0.958(2) -0.1592(18) 0.1791(8) 0.038(4) Uani 0.600(10) 1 d PU C 2
H22A H 0.9772 -0.1889 0.2242 0.057 Uiso 0.600(10) 1 calc PR C 2
H22B H 1.0663 -0.2427 0.1479 0.057 Uiso 0.600(10) 1 calc PR C 2
H22C H 0.8438 -0.1646 0.1723 0.057 Uiso 0.600(10) 1 calc PR C 2
C23 C 0.8932(16) 0.0636(11) 0.1014(4) 0.033(2) Uani 0.600(10) 1 d P C 2
H23A H 0.8730 0.1839 0.0936 0.050 Uiso 0.600(10) 1 calc PR C 2
H23B H 0.7792 0.0538 0.0980 0.050 Uiso 0.600(10) 1 calc PR C 2
H23C H 0.9984 -0.0171 0.0685 0.050 Uiso 0.600(10) 1 calc PR C 2
C9 C 1.0124(6) 0.2402(6) 0.3071(2) 0.0268(10) Uani 1 1 d . . .
H9A H 0.9488 0.3435 0.3385 0.032 Uiso 1 1 calc R . .
H9B H 1.1486 0.2067 0.2974 0.032 Uiso 1 1 calc R . .
C10 C 0.9806(6) 0.0922(6) 0.3358(2) 0.0227(9) Uani 1 1 d . . .
C11 C 0.9861(7) -0.1293(6) 0.3933(2) 0.0310(11) Uani 1 1 d . . .
H11 H 1.0186 -0.2217 0.4228 0.037 Uiso 1 1 calc R . .
C12 C 0.8482(7) -0.0792(6) 0.3572(2) 0.0301(10) Uani 1 1 d . . .
H12 H 0.7665 -0.1310 0.3569 0.036 Uiso 1 1 calc R . .
C13 C 1.2233(7) -0.0235(7) 0.4085(3) 0.0411(13) Uani 1 1 d . . .
H13A H 1.2912 0.0285 0.3787 0.062 Uiso 1 1 calc R . .
H13B H 1.3100 -0.1447 0.4155 0.062 Uiso 1 1 calc R . .
H13C H 1.1710 0.0441 0.4508 0.062 Uiso 1 1 calc R . .
C14 C 0.3383(8) 0.2668(7) -0.0077(3) 0.0436(14) Uani 1 1 d . . .
C15 C 0.6575(5) 0.6827(6) 0.5261(2) 0.0360(12) Uani 1 1 d D . .
Cl1 Cl 0.50629(16) 0.10615(18) 0.25441(6) 0.0381(3) Uani 1 1 d . C .
Cu1 Cu 0.72588(7) 0.20193(7) 0.24861(2) 0.02101(18) Uani 1 1 d . . .
N1 N 0.9344(5) 0.2822(6) 0.24548(19) 0.0296(9) Uani 1 1 d D C .
N4 N 0.8463(5) 0.0602(5) 0.32084(18) 0.0241(8) Uani 1 1 d . C .
N5 N 1.0701(5) -0.0212(5) 0.37924(18) 0.0276(8) Uani 1 1 d . . .
N6 N -0.0347(11) 0.4540(9) 0.0355(4) 0.0258(16) Uani 0.50 1 d P . .
N7 N 0.4379(5) 0.5897(7) 0.4744(3) 0.0237(16) Uani 0.50 1 d PD . .


_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
S1 O1 1.213(19) . ?
S1 N6 1.60(2) . ?
S1 N6 1.70(2) 2_565 ?
S1 O2 1.710(18) . ?
S1 C14 1.770(17) . ?
S2 O3 1.414(5) . ?
S2 O4 1.446(5) . ?
S2 N7 1.638(4) . ?
S2 N7 1.726(4) 2_666 ?
S2 C15 1.846(6) . ?
F1 C14 1.384(9) . ?
F2 C14 1.392(9) . ?
F3 C14 1.261(9) . ?
F4 C15 1.299(4) . ?
F5 C15 1.315(5) . ?
F6 C15 1.302(5) . ?
O1 N6 1.593(11) . ?
O3 N7 1.611(9) 2_666 ?
N2 C2 1.45(3) . ?
N2 C3 1.46(2) . ?
N2 C4 1.47(4) . ?
N2 Cu1 2.10(2) . ?
N3 C6 1.449(18) . ?
N3 C8 1.488(18) . ?
N3 C7 1.52(2) . ?
N3 Cu1 2.269(15) . ?
C1 C2 1.49(2) . ?
C1 N1 1.507(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.504(7) . ?
C5 C6 1.571(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
S3 O6 1.112(19) . ?
S3 O5 1.563(19) . ?
S3 N6 1.57(2) 2_565 ?
S3 N6 1.788(18) . ?
S3 C14 1.900(15) . ?
S4 O8 1.416(5) . ?
S4 O7 1.430(5) . ?
S4 N7 1.645(4) 2_666 ?
S4 N7 1.702(4) . ?
S4 C15 1.846(6) . ?
F7 C14 1.213(10) . ?
F8 C14 1.321(9) . ?
F9 C14 1.395(9) . ?
F10 C15 1.346(5) . ?
F11 C15 1.333(5) . ?
F12 C15 1.361(5) . ?
O6 N6 1.447(11) 2_565 ?
O8 N7 1.501(7) . ?
N8 C18 1.483(17) . ?
N8 C17 1.51(2) . ?
N8 C19 1.52(2) . ?
N8 Cu1 2.069(18) . ?
N9 C22 1.468(17) . ?
N9 C23 1.479(11) . ?
N9 C21 1.503(14) . ?
N9 Cu1 2.212(8) . ?
C16 N1 1.515(7) . ?
C16 C17 1.518(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.475(15) . ?
C20 N1 1.493(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C9 N1 1.483(6) . ?
C9 C10 1.488(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.323(6) . ?
C10 N5 1.347(6) . ?
C11 C12 1.355(7) . ?
C11 N5 1.373(7) . ?
C11 H11 0.9500 . ?
C12 N4 1.383(6) . ?
C12 H12 0.9500 . ?
C13 N5 1.468(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cl1 Cu1 2.2564(13) . ?
Cu1 N4 1.995(4) . ?
Cu1 N1 2.083(4) . ?
N6 O6 1.446(11) 2_565 ?
N6 S3 1.57(2) 2_565 ?
N6 S1 1.70(2) 2_565 ?
N6 N6 1.764(14) 2_565 ?
N7 O3 1.611(9) 2_666 ?
N7 S4 1.645(4) 2_666 ?
N7 S2 1.726(4) 2_666 ?
N7 N7 1.835(7) 2_666 ?

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
O1 S1 N6 67.4(9) . . ?
O1 S1 N6 122.3(14) . 2_565 ?
N6 S1 N6 64.6(9) . 2_565 ?
O1 S1 O2 113.2(13) . . ?
N6 S1 O2 146.8(12) . . ?
N6 S1 O2 91.9(9) 2_565 . ?
O1 S1 C14 121.2(12) . . ?
N6 S1 C14 106.1(10) . . ?
N6 S1 C14 101.5(10) 2_565 . ?
O2 S1 C14 101.2(10) . . ?
O3 S2 O4 121.4(5) . . ?
O3 S2 N7 125.7(4) . . ?
O4 S2 N7 106.1(4) . . ?
O3 S2 N7 60.8(4) . 2_666 ?
O4 S2 N7 162.6(4) . 2_666 ?
N7 S2 N7 66.1(3) . 2_666 ?
O3 S2 C15 102.0(4) . . ?
O4 S2 C15 94.8(3) . . ?
N7 S2 C15 98.4(3) . . ?
N7 S2 C15 101.7(3) 2_666 . ?
S1 O1 N6 68.0(10) . . ?
S2 O3 N7 69.2(3) . 2_666 ?
C2 N2 C3 114.5(19) . . ?
C2 N2 C4 114.2(18) . . ?
C3 N2 C4 105(2) . . ?
C2 N2 Cu1 104.0(13) . . ?
C3 N2 Cu1 110.9(14) . . ?
C4 N2 Cu1 107.8(18) . . ?
C6 N3 C8 110.5(13) . . ?
C6 N3 C7 108.8(13) . . ?
C8 N3 C7 108.4(14) . . ?
C6 N3 Cu1 104.9(9) . . ?
C8 N3 Cu1 118.2(9) . . ?
C7 N3 Cu1 105.6(11) . . ?
C2 C1 N1 99.4(9) . . ?
C2 C1 H1A 111.9 . . ?
N1 C1 H1A 111.9 . . ?
C2 C1 H1B 111.9 . . ?
N1 C1 H1B 111.9 . . ?
H1A C1 H1B 109.6 . . ?
N2 C2 C1 113.9(13) . . ?
N2 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N2 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 117.8(9) . . ?
N1 C5 H5A 107.9 . . ?
C6 C5 H5A 107.9 . . ?
N1 C5 H5B 107.9 . . ?
C6 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
N3 C6 C5 109.9(10) . . ?
N3 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 S3 O5 133.4(15) . . ?
O6 S3 N6 62.7(10) . 2_565 ?
O5 S3 N6 153.3(12) . 2_565 ?
O6 S3 N6 122.9(14) . . ?
O5 S3 N6 92.9(8) . . ?
N6 S3 N6 63.0(8) 2_565 . ?
O6 S3 C14 112.4(11) . . ?
O5 S3 C14 91.5(8) . . ?
N6 S3 C14 101.0(10) 2_565 . ?
N6 S3 C14 93.9(8) . . ?
O8 S4 O7 117.1(4) . . ?
O8 S4 N7 111.6(3) . 2_666 ?
O7 S4 N7 96.1(4) . 2_666 ?
O8 S4 N7 56.7(3) . . ?
O7 S4 N7 152.3(4) . . ?
N7 S4 N7 66.5(3) 2_666 . ?
O8 S4 C15 115.2(3) . . ?
O7 S4 C15 109.6(3) . . ?
N7 S4 C15 104.9(3) 2_666 . ?
N7 S4 C15 96.1(3) . . ?
S3 O6 N6 74.3(11) . 2_565 ?
S4 O8 N7 71.3(3) . . ?
C18 N8 C17 107.8(12) . . ?
C18 N8 C19 110.2(14) . . ?
C17 N8 C19 107.6(13) . . ?
C18 N8 Cu1 115.5(10) . . ?
C17 N8 Cu1 107.2(10) . . ?
C19 N8 Cu1 108.3(11) . . ?
C22 N9 C23 107.8(10) . . ?
C22 N9 C21 112.3(10) . . ?
C23 N9 C21 110.5(8) . . ?
C22 N9 Cu1 109.9(7) . . ?
C23 N9 Cu1 114.6(6) . . ?
C21 N9 Cu1 101.7(6) . . ?
N1 C16 C17 111.1(7) . . ?
N1 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N8 C17 C16 109.9(9) . . ?
N8 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N8 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 H19A 109.5 . . ?
N8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N1 103.1(7) . . ?
C21 C20 H20A 111.1 . . ?
N1 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
N1 C20 H20B 111.1 . . ?
H20A C20 H20B 109.1 . . ?
C20 C21 N9 112.4(7) . . ?
C20 C21 H21A 109.1 . . ?
N9 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
N9 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C23 H23A 109.5 . . ?
N9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C9 C10 107.7(4) . . ?
N1 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
N1 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N4 C10 N5 110.6(4) . . ?
N4 C10 C9 120.8(4) . . ?
N5 C10 C9 128.6(4) . . ?
C12 C11 N5 107.0(4) . . ?
C12 C11 H11 126.5 . . ?
N5 C11 H11 126.5 . . ?
C11 C12 N4 108.5(4) . . ?
C11 C12 H12 125.8 . . ?
N4 C12 H12 125.8 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F7 C14 F3 136.7(7) . . ?
F7 C14 F8 116.2(8) . . ?
F3 C14 F8 54.9(6) . . ?
F7 C14 F1 40.4(5) . . ?
F3 C14 F1 108.5(6) . . ?
F8 C14 F1 131.1(6) . . ?
F7 C14 F2 67.8(7) . . ?
F3 C14 F2 106.4(6) . . ?
F8 C14 F2 54.1(5) . . ?
F1 C14 F2 102.9(7) . . ?
F7 C14 F9 110.6(7) . . ?
F3 C14 F9 50.1(5) . . ?
F8 C14 F9 104.4(7) . . ?
F1 C14 F9 70.4(6) . . ?
F2 C14 F9 146.3(6) . . ?
F7 C14 S1 105.1(8) . . ?
F3 C14 S1 116.2(8) . . ?
F8 C14 S1 117.9(7) . . ?
F1 C14 S1 110.6(7) . . ?
F2 C14 S1 111.4(8) . . ?
F9 C14 S1 101.6(8) . . ?
F7 C14 S3 112.3(7) . . ?
F3 C14 S3 110.2(8) . . ?
F8 C14 S3 108.6(6) . . ?
F1 C14 S3 120.0(6) . . ?
F2 C14 S3 107.9(7) . . ?
F9 C14 S3 103.7(7) . . ?
S1 C14 S3 9.4(9) . . ?
F4 C15 F6 116.3(5) . . ?
F4 C15 F5 115.4(5) . . ?
F6 C15 F5 115.1(5) . . ?
F4 C15 F11 148.9(6) . . ?
F6 C15 F11 58.9(4) . . ?
F5 C15 F11 56.5(4) . . ?
F4 C15 F10 59.9(4) . . ?
F6 C15 F10 143.5(6) . . ?
F5 C15 F10 55.4(4) . . ?
F11 C15 F10 104.3(5) . . ?
F4 C15 F12 60.1(4) . . ?
F6 C15 F12 57.5(4) . . ?
F5 C15 F12 132.7(6) . . ?
F11 C15 F12 101.7(5) . . ?
F10 C15 F12 100.8(5) . . ?
F4 C15 S4 98.4(4) . . ?
F6 C15 S4 103.3(4) . . ?
F5 C15 S4 105.2(4) . . ?
F11 C15 S4 112.6(4) . . ?
F10 C15 S4 113.2(4) . . ?
F12 C15 S4 122.1(4) . . ?
F4 C15 S2 96.0(4) . . ?
F6 C15 S2 101.5(4) . . ?
F5 C15 S2 109.3(4) . . ?
F11 C15 S2 115.0(4) . . ?
F10 C15 S2 114.9(4) . . ?
F12 C15 S2 118.0(4) . . ?
S4 C15 S2 4.17(18) . . ?
N4 Cu1 N8 144.9(4) . . ?
N4 Cu1 N1 82.02(15) . . ?
N8 Cu1 N1 86.8(5) . . ?
N4 Cu1 N2 134.3(6) . . ?
N8 Cu1 N2 10.7(7) . . ?
N1 Cu1 N2 81.4(7) . . ?
N4 Cu1 N9 94.9(3) . . ?
N8 Cu1 N9 116.2(5) . . ?
N1 Cu1 N9 81.4(3) . . ?
N2 Cu1 N9 124.0(6) . . ?
N4 Cu1 Cl1 95.79(11) . . ?
N8 Cu1 Cl1 95.4(5) . . ?
N1 Cu1 Cl1 177.74(11) . . ?
N2 Cu1 Cl1 100.6(7) . . ?
N9 Cu1 Cl1 98.3(3) . . ?
N4 Cu1 N3 107.6(4) . . ?
N8 Cu1 N3 104.8(5) . . ?
N1 Cu1 N3 86.9(4) . . ?
N2 Cu1 N3 113.6(7) . . ?
N9 Cu1 N3 13.2(3) . . ?
Cl1 Cu1 N3 93.3(4) . . ?
C9 N1 C20 116.1(6) . . ?
C9 N1 C5 104.5(6) . . ?
C20 N1 C5 20.1(5) . . ?
C9 N1 C1 119.4(8) . . ?
C20 N1 C1 86.2(8) . . ?
C5 N1 C1 106.3(9) . . ?
C9 N1 C16 106.4(5) . . ?
C20 N1 C16 107.2(7) . . ?
C5 N1 C16 127.3(7) . . ?
C1 N1 C16 21.1(6) . . ?
C9 N1 Cu1 110.3(3) . . ?
C20 N1 Cu1 111.0(5) . . ?
C5 N1 Cu1 102.9(6) . . ?
C1 N1 Cu1 111.8(7) . . ?
C16 N1 Cu1 105.0(5) . . ?
C10 N4 C12 106.6(4) . . ?
C10 N4 Cu1 113.7(3) . . ?
C12 N4 Cu1 139.2(3) . . ?
C10 N5 C11 107.3(4) . . ?
C10 N5 C13 126.3(4) . . ?
C11 N5 C13 126.3(4) . . ?
O6 N6 S3 43.1(7) 2_565 2_565 ?
O6 N6 O1 154.6(7) 2_565 . ?
S3 N6 O1 156.9(8) 2_565 . ?
O6 N6 S1 158.2(9) 2_565 . ?
S3 N6 S1 124.6(11) 2_565 . ?
O1 N6 S1 44.6(8) . . ?
O6 N6 S1 53.6(6) 2_565 2_565 ?
S3 N6 S1 10.6(11) 2_565 2_565 ?
O1 N6 S1 146.9(8) . 2_565 ?
S1 N6 S1 115.4(9) . 2_565 ?
O6 N6 N6 105.8(7) 2_565 2_565 ?
S3 N6 N6 64.6(7) 2_565 2_565 ?
O1 N6 N6 99.2(7) . 2_565 ?
S1 N6 N6 60.3(8) . 2_565 ?
S1 N6 N6 55.1(7) 2_565 2_565 ?
O6 N6 S3 155.3(9) 2_565 . ?
S3 N6 S3 117.0(8) 2_565 . ?
O1 N6 S3 49.6(6) . . ?
S1 N6 S3 9.1(11) . . ?
S1 N6 S3 107.3(9) 2_565 . ?
N6 N6 S3 52.4(7) 2_565 . ?
O8 N7 O3 149.4(5) . 2_666 ?
O8 N7 S2 48.6(2) . . ?
O3 N7 S2 161.3(4) 2_666 . ?
O8 N7 S4 143.1(5) . 2_666 ?
O3 N7 S4 46.6(3) 2_666 2_666 ?
S2 N7 S4 117.5(3) . 2_666 ?
O8 N7 S4 52.0(2) . . ?
O3 N7 S4 157.4(4) 2_666 . ?
S2 N7 S4 4.04(19) . . ?
S4 N7 S4 113.5(3) 2_666 . ?
O8 N7 S2 141.5(5) . 2_666 ?
O3 N7 S2 50.0(2) 2_666 2_666 ?
S2 N7 S2 113.9(3) . 2_666 ?
S4 N7 S2 3.64(18) 2_666 2_666 ?
S4 N7 S2 109.9(3) . 2_666 ?
O8 N7 N7 98.4(4) . 2_666 ?
O3 N7 N7 103.9(3) 2_666 2_666 ?
S2 N7 N7 59.27(19) . 2_666 ?
S4 N7 N7 58.26(18) 2_666 2_666 ?
S4 N7 N7 55.26(17) . 2_666 ?
S2 N7 N7 54.66(17) 2_666 2_666 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.088



data_Me6trenTf2N_100K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 F6 N O4 S2, C12 H30 Cl Cu N4'
_chemical_formula_sum            'C14 H30 Cl Cu F6 N5 O4 S2'
_chemical_formula_weight         609.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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_space_group_name_Hall  '-P 2ybc'
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                   12.236(5)
_cell_length_b                   15.751(5)
_cell_length_c                   16.495(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.831(19)
_cell_angle_gamma                90.00
_cell_volume                     2476.5(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5533
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.48
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7791
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            11662
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4375
_reflns_number_gt                3839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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.
 During the refinement, the restraint commands 'DFIX' and 'SADI'
was also
 used to refine the distances of S-N bonds, S=O bonds and C-F
bonds in the
 disorder of Tf2N anions. The restraint command 'ISOR' was also
used to refine
 the non-H  atoms with NPD and ADP problems. These atoms are as
follows: F3 F6.
;

_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)+(0.0583P)²+12.7780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4375
_refine_ls_number_parameters     412
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.195
_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









S1 S 0.4167(4) 0.9376(3) 0.4843(3) 0.0217(8) Uani 0.50 1 d PD . 1
O1 O 0.3172(9) 1.0049(5) 0.4409(6) 0.0296(17) Uani 0.50 1 d P . 1
O2 O 0.3702(10) 0.8531(7) 0.4434(8) 0.032(2) Uani 0.50 1 d P A 1
O5 O 0.5408(10) 0.5459(4) 0.4053(9) 0.035(2) Uani 0.50 1 d PD . 1
O6 O 0.3386(6) 0.4566(6) 0.3069(5) 0.047(2) Uani 0.50 1 d PD B 1
F1 F 0.6086(6) 0.9040(6) 0.6753(11) 0.035(3) Uani 0.50 1 d PD . 1
F2 F 0.4528(9) 0.9726(4) 0.6756(5) 0.0404(17) Uani 0.50 1 d PD . 1
F3 F 0.4108(7) 0.8524(4) 0.6188(6) 0.0420(18) Uani 0.50 1 d PDU . 1
F7 F 0.5883(8) 0.3715(5) 0.3651(5) 0.0415(17) Uani 0.50 1 d PD C 1
F8 F 0.6888(7) 0.3819(6) 0.5262(5) 0.049(2) Uani 0.50 1 d PD C 1
F9 F 0.4927(8) 0.3081(4) 0.4140(8) 0.0468(19) Uani 0.50 1 d PD C 1
S2 S 0.3749(4) 0.9568(3) 0.4881(3) 0.0227(9) Uani 0.50 1 d PD . 2
O3 O 0.2343(7) 0.9716(5) 0.4484(6) 0.0283(17) Uani 0.50 1 d PD D 2
O4 O 0.4012(10) 0.8924(7) 0.4414(7) 0.028(2) Uani 0.50 1 d PD . 2
O7 O 0.5036(11) 0.5240(6) 0.3520(8) 0.038(2) Uani 0.50 1 d PD C 2
O8 O 0.3323(6) 0.4637(5) 0.3721(6) 0.0364(19) Uani 0.50 1 d PD C 2
F4 F 0.5807(11) 0.8696(8) 0.6667(12) 0.062(4) Uani 0.50 1 d PD . 2
F5 F 0.5347(8) 0.9976(4) 0.6693(5) 0.0440(18) Uani 0.50 1 d PD . 2
F6 F 0.3684(9) 0.9042(8) 0.6175(8) 0.070(3) Uani 0.50 1 d PDU . 2
F10 F 0.4914(10) 0.3314(6) 0.3525(6) 0.063(3) Uani 0.50 1 d PD C 2
F11 F 0.6991(6) 0.3896(5) 0.4805(8) 0.046(2) Uani 0.50 1 d PD C 2
F12 F 0.5720(8) 0.3413(4) 0.5121(5) 0.0421(17) Uani 0.50 1 d PD C 2
C1 C 1.0295(6) 0.8095(4) 0.7577(4) 0.0286(12) Uani 1 1 d . . .
H1A H 1.1136 0.7754 0.8101 0.034 Uiso 1 1 calc R . .
H1B H 0.9956 0.8364 0.7925 0.034 Uiso 1 1 calc R . .
C2 C 1.0678(6) 0.8772(3) 0.7151(4) 0.0295(12) Uani 1 1 d . . .
H2A H 0.9874 0.9162 0.6699 0.035 Uiso 1 1 calc R . .
H2B H 1.1481 0.9108 0.7731 0.035 Uiso 1 1 calc R . .
C3 C 1.2491(6) 0.8021(4) 0.7228(5) 0.0333(13) Uani 1 1 d . . .
H3A H 1.2694 0.7740 0.6805 0.050 Uiso 1 1 calc R . .
H3B H 1.2564 0.7608 0.7704 0.050 Uiso 1 1 calc R . .
H3C H 1.3168 0.8481 0.7630 0.050 Uiso 1 1 calc R . .
C4 C 1.1025(7) 0.9035(4) 0.5881(5) 0.0361(14) Uani 1 1 d . . .
H4A H 1.1724 0.9474 0.6327 0.054 Uiso 1 1 calc R . .
H4B H 1.0090 0.9292 0.5426 0.054 Uiso 1 1 calc R . .
H4C H 1.1239 0.8774 0.5456 0.054 Uiso 1 1 calc R . .
C5 C 0.7768(6) 0.7939(4) 0.6135(5) 0.0314(13) Uani 1 1 d . . .
H5A H 0.7860 0.8559 0.6100 0.038 Uiso 1 1 calc R . .
H5B H 0.7381 0.7837 0.6503 0.038 Uiso 1 1 calc R . .
C6 C 0.6783(6) 0.7581(4) 0.5049(5) 0.0330(13) Uani 1 1 d . . .
H6A H 0.6585 0.6978 0.5080 0.040 Uiso 1 1 calc R . .
H6B H 0.5884 0.7896 0.4644 0.040 Uiso 1 1 calc R . .
C7 C 0.7290(7) 0.8523(4) 0.4150(5) 0.0361(14) Uani 1 1 d . . .
H7A H 0.6297 0.8668 0.3623 0.054 Uiso 1 1 calc R . .
H7B H 0.7762 0.8556 0.3843 0.054 Uiso 1 1 calc R . .
H7C H 0.7730 0.8923 0.4732 0.054 Uiso 1 1 calc R . .
C8 C 0.6668(7) 0.7089(4) 0.3610(4) 0.0407(15) Uani 1 1 d . . .
H8A H 0.6717 0.6502 0.3827 0.061 Uiso 1 1 calc R . .
H8B H 0.7109 0.7129 0.3280 0.061 Uiso 1 1 calc R . .
H8C H 0.5684 0.7265 0.3114 0.061 Uiso 1 1 calc R . .
C9 C 0.9169(6) 0.6695(3) 0.7130(4) 0.0295(12) Uani 1 1 d . . .
H9A H 0.8246 0.6418 0.6621 0.035 Uiso 1 1 calc R . .
H9B H 0.9318 0.6774 0.7788 0.035 Uiso 1 1 calc R . .
C10 C 1.0311(7) 0.6139(4) 0.7319(5) 0.0332(13) Uani 1 1 d . . .
H10A H 1.1239 0.6372 0.7902 0.040 Uiso 1 1 calc R . .
H10B H 1.0232 0.5561 0.7514 0.040 Uiso 1 1 calc R . .
C11 C 1.1538(6) 0.5780(4) 0.6660(5) 0.0392(14) Uani 1 1 d . . .
H11A H 1.2306 0.6145 0.7202 0.059 Uiso 1 1 calc R . .
H11B H 1.1497 0.5789 0.6047 0.059 Uiso 1 1 calc R . .
H11C H 1.1701 0.5197 0.6922 0.059 Uiso 1 1 calc R . .
C12 C 0.9069(7) 0.5505(4) 0.5599(5) 0.0365(14) Uani 1 1 d . . .
H12A H 0.9314 0.4927 0.5880 0.055 Uiso 1 1 calc R . .
H12B H 0.8958 0.5524 0.4958 0.055 Uiso 1 1 calc R . .
H12C H 0.8187 0.5674 0.5448 0.055 Uiso 1 1 calc R . .
C13 C 0.4744(5) 0.9237(3) 0.6205(4) 0.0378(14) Uani 1 1 d D . .
C14 C 0.5640(5) 0.3798(3) 0.4348(3) 0.0366(14) Uani 1 1 d D . .
Cl1 Cl 1.00391(17) 0.71365(10) 0.46107(11) 0.0380(4) Uani 1 1 d . . .
Cu1 Cu 0.95789(6) 0.73480(4) 0.57096(4) 0.0181(2) Uani 1 1 d . . .
N1 N 0.9180(5) 0.7530(3) 0.6723(3) 0.0205(9) Uani 1 1 d . . .
N2 N 1.1060(5) 0.8375(3) 0.6541(3) 0.0258(10) Uani 1 1 d . . .
N3 N 0.7414(5) 0.7651(3) 0.4531(3) 0.0266(10) Uani 1 1 d . . .
N4 N 1.0195(5) 0.6094(3) 0.6370(4) 0.0262(10) Uani 1 1 d . . .
N5 N 0.4419(7) 1.0513(3) 0.5051(6) 0.0231(18) Uani 0.50 1 d PD . .
N6 N 0.4281(9) 0.4687(5) 0.4833(4) 0.028(2) Uani 0.50 1 d PD . .
S3 S 0.46663(16) 0.47824(9) 0.40438(12) 0.0346(4) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.423(9) . ?
S1 O2 1.439(11) . ?
S1 N5 1.636(4) 3_676 ?
S1 N5 1.813(7) . ?
S1 C13 1.898(7) . ?
O1 N5 1.399(10) . ?
O5 S3 1.394(5) . ?
O5 N6 1.643(11) 3_666 ?
O6 S3 1.413(5) . ?
F1 C13 1.322(5) . ?
F2 C13 1.339(5) . ?
F3 C13 1.356(5) . ?
F7 C14 1.364(5) . ?
F8 C14 1.311(5) . ?
F9 C14 1.334(5) . ?
S2 O3 1.424(7) . ?
S2 O4 1.427(7) . ?
S2 N5 1.637(4) . ?
S2 C13 1.785(7) . ?
S2 N5 2.178(6) 3_676 ?
O4 N5 1.768(13) 3_676 ?
O7 S3 1.400(5) . ?
O8 S3 1.392(5) . ?
O8 N6 1.432(10) . ?
F4 C13 1.325(5) . ?
F5 C13 1.343(5) . ?
F6 C13 1.304(5) . ?
F10 C14 1.305(5) . ?
F11 C14 1.327(5) . ?
F12 C14 1.359(5) . ?
C1 N1 1.493(7) . ?
C1 C2 1.505(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.487(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.474(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.487(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.496(7) . ?
C5 C6 1.507(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.470(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.478(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.479(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.481(7) . ?
C9 C10 1.507(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.483(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.479(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.476(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 S3 1.824(6) . ?
Cl1 Cu1 2.2346(15) . ?
Cu1 N1 2.034(4) . ?
Cu1 N3 2.137(5) . ?
Cu1 N4 2.151(4) . ?
Cu1 N2 2.159(4) . ?
N5 S1 1.636(4) 3_676 ?
N5 O4 1.768(13) 3_676 ?
N5 S2 2.178(6) 3_676 ?
N6 O5 1.643(11) 3_666 ?
N6 S3 1.646(5) . ?
N6 S3 1.673(6) 3_666 ?
N6 N6 1.778(17) 3_666 ?
S3 N6 1.673(6) 3_666 ?

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
O1 S1 O2 119.5(6) . . ?
O1 S1 N5 119.2(4) . 3_676 ?
O2 S1 N5 103.3(6) . 3_676 ?
O1 S1 N5 49.4(4) . . ?
O2 S1 N5 166.7(6) . . ?
N5 S1 N5 80.3(4) 3_676 . ?
O1 S1 C13 104.3(5) . . ?
O2 S1 C13 101.0(5) . . ?
N5 S1 C13 107.6(4) 3_676 . ?
N5 S1 C13 89.8(4) . . ?
N5 O1 S1 79.9(5) . . ?
S3 O5 N6 66.3(4) . 3_666 ?
O3 S2 O4 119.0(6) . . ?
O3 S2 N5 105.1(5) . . ?
O4 S2 N5 118.7(6) . . ?
O3 S2 C13 108.1(4) . . ?
O4 S2 C13 104.0(5) . . ?
N5 S2 C13 99.9(4) . . ?
O3 S2 N5 160.2(5) . 3_676 ?
O4 S2 N5 54.0(5) . 3_676 ?
N5 S2 N5 69.8(4) . 3_676 ?
C13 S2 N5 91.7(3) . 3_676 ?
S2 O4 N5 85.2(6) . 3_676 ?
S3 O8 N6 71.3(4) . . ?
N1 C1 C2 110.5(4) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 109.9(4) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 110.4(4) . . ?
N1 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 C5 110.0(5) . . ?
N3 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 109.9(4) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N4 C10 C9 110.3(4) . . ?
N4 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N4 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F6 C13 F1 138.6(9) . . ?
F6 C13 F4 117.7(9) . . ?
F1 C13 F4 26.6(7) . . ?
F6 C13 F2 62.9(6) . . ?
F1 C13 F2 111.1(9) . . ?
F4 C13 F2 121.3(9) . . ?
F6 C13 F5 112.7(7) . . ?
F1 C13 F5 79.3(7) . . ?
F4 C13 F5 104.0(9) . . ?
F2 C13 F5 50.3(5) . . ?
F6 C13 F3 42.2(5) . . ?
F1 C13 F3 105.7(6) . . ?
F4 C13 F3 79.8(7) . . ?
F2 C13 F3 97.7(6) . . ?
F5 C13 F3 145.3(6) . . ?
F6 C13 S2 97.1(6) . . ?
F1 C13 S2 120.5(8) . . ?
F4 C13 S2 124.3(8) . . ?
F2 C13 S2 112.9(4) . . ?
F5 C13 S2 100.2(4) . . ?
F3 C13 S2 105.9(4) . . ?
F6 C13 S1 111.1(6) . . ?
F1 C13 S1 102.6(8) . . ?
F4 C13 S1 105.0(8) . . ?
F2 C13 S1 130.7(5) . . ?
F5 C13 S1 105.4(4) . . ?
F3 C13 S1 106.8(4) . . ?
S2 C13 S1 19.39(12) . . ?
F10 C14 F8 138.9(7) . . ?
F10 C14 F11 116.9(7) . . ?
F8 C14 F11 37.4(4) . . ?
F10 C14 F9 47.8(6) . . ?
F8 C14 F9 114.8(7) . . ?
F11 C14 F9 128.7(7) . . ?
F10 C14 F12 108.5(7) . . ?
F8 C14 F12 65.6(6) . . ?
F11 C14 F12 100.8(6) . . ?
F9 C14 F12 60.9(6) . . ?
F10 C14 F7 55.4(6) . . ?
F8 C14 F7 105.0(6) . . ?
F11 C14 F7 68.7(6) . . ?
F9 C14 F7 98.9(6) . . ?
F12 C14 F7 145.4(6) . . ?
F10 C14 S3 108.0(5) . . ?
F8 C14 S3 112.6(5) . . ?
F11 C14 S3 115.0(5) . . ?
F9 C14 S3 116.1(4) . . ?
F12 C14 S3 106.8(4) . . ?
F7 C14 S3 107.4(4) . . ?
N1 Cu1 N3 85.20(18) . . ?
N1 Cu1 N4 84.38(17) . . ?
N3 Cu1 N4 120.45(18) . . ?
N1 Cu1 N2 84.85(17) . . ?
N3 Cu1 N2 118.58(18) . . ?
N4 Cu1 N2 118.54(18) . . ?
N1 Cu1 Cl1 179.27(14) . . ?
N3 Cu1 Cl1 95.45(14) . . ?
N4 Cu1 Cl1 95.00(13) . . ?
N2 Cu1 Cl1 95.11(12) . . ?
C9 N1 C1 111.4(4) . . ?
C9 N1 C5 109.9(4) . . ?
C1 N1 C5 110.9(4) . . ?
C9 N1 Cu1 108.8(3) . . ?
C1 N1 Cu1 108.2(3) . . ?
C5 N1 Cu1 107.6(3) . . ?
C3 N2 C2 111.4(4) . . ?
C3 N2 C4 107.5(4) . . ?
C2 N2 C4 108.9(4) . . ?
C3 N2 Cu1 109.0(3) . . ?
C2 N2 Cu1 104.5(3) . . ?
C4 N2 Cu1 115.6(3) . . ?
C6 N3 C7 111.5(5) . . ?
C6 N3 C8 110.0(5) . . ?
C7 N3 C8 106.6(4) . . ?
C6 N3 Cu1 105.0(3) . . ?
C7 N3 Cu1 109.4(4) . . ?
C8 N3 Cu1 114.5(4) . . ?
C12 N4 C11 108.4(4) . . ?
C12 N4 C10 111.0(5) . . ?
C11 N4 C10 108.9(5) . . ?
C12 N4 Cu1 107.4(3) . . ?
C11 N4 Cu1 115.9(4) . . ?
C10 N4 Cu1 105.2(3) . . ?
O1 N5 S1 135.6(6) . 3_676 ?
O1 N5 S2 37.3(4) . . ?
S1 N5 S2 119.9(4) 3_676 . ?
O1 N5 O4 165.3(7) . 3_676 ?
S1 N5 O4 31.6(3) 3_676 3_676 ?
S2 N5 O4 144.3(5) . 3_676 ?
O1 N5 S1 50.6(4) . . ?
S1 N5 S1 99.7(3) 3_676 . ?
S2 N5 S1 20.24(13) . . ?
O4 N5 S1 126.3(4) 3_676 . ?
O1 N5 S2 127.4(5) . 3_676 ?
S1 N5 S2 9.80(18) 3_676 3_676 ?
S2 N5 S2 110.2(4) . 3_676 ?
O4 N5 S2 40.8(3) 3_676 3_676 ?
S1 N5 S2 90.0(3) . 3_676 ?
O8 N6 O5 148.9(7) . 3_666 ?
O8 N6 S3 53.2(3) . . ?
O5 N6 S3 156.6(7) 3_666 . ?
O8 N6 S3 152.8(7) . 3_666 ?
O5 N6 S3 49.7(2) 3_666 3_666 ?
S3 N6 S3 115.2(5) . 3_666 ?
O8 N6 N6 106.4(5) . 3_666 ?
O5 N6 N6 104.0(5) 3_666 3_666 ?
S3 N6 N6 58.3(3) . 3_666 ?
S3 N6 N6 56.9(3) 3_666 3_666 ?
O8 S3 O5 137.2(6) . . ?
O8 S3 O7 127.5(6) . . ?
O5 S3 O7 32.1(4) . . ?
O8 S3 O6 47.5(5) . . ?
O5 S3 O6 116.5(6) . . ?
O7 S3 O6 88.8(6) . . ?
O8 S3 N6 55.5(4) . . ?
O5 S3 N6 124.7(5) . . ?
O7 S3 N6 154.0(5) . . ?
O6 S3 N6 102.4(5) . . ?
O8 S3 N6 114.3(4) . 3_666 ?
O5 S3 N6 64.0(5) . 3_666 ?
O7 S3 N6 95.9(5) . 3_666 ?
O6 S3 N6 156.2(5) . 3_666 ?
N6 S3 N6 64.8(5) . 3_666 ?
O8 S3 C14 112.1(4) . . ?
O5 S3 C14 109.7(4) . . ?
O7 S3 C14 101.5(4) . . ?
O6 S3 C14 100.1(4) . . ?
N6 S3 C14 99.6(3) . . ?
N6 S3 C14 101.7(3) 3_666 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.822
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.113


#==end


