Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001


data_final
_database_code_CSD                  159776

_journal_coden_Cambridge      186
_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Marianne Riklin'
'Dat Tran'
'Xianhui Bu'
'Leroy E. Laverman'
'Peter C. Ford'

_publ_contact_author_name     	'Peter C. Ford'  


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C16 H27 Cu F6 N5 O8 S2' 
_chemical_formula_weight          659.09 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 

_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 

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

_cell_length_a                    13.2155(2) 
_cell_length_b                    24.1634(3) 
_cell_length_c                    17.2183(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.82 
_cell_angle_gamma                 90.00 
_cell_volume                      5497.78(14) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.593 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2696 
_exptl_absorpt_coefficient_mu     1.035 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_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        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             45503 
_diffrn_reflns_av_R_equivalents   0.0486 
_diffrn_reflns_av_sigmaI/netI     0.0382 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -32 
_diffrn_reflns_limit_k_max        32 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.45 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              9661 
_reflns_number_observed           6744 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00013(9) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          9661 
_refine_ls_number_parameters      726 
_refine_ls_number_restraints      4 
_refine_ls_R_factor_all           0.0964 
_refine_ls_R_factor_obs           0.0655 
_refine_ls_wR_factor_all          0.1715 
_refine_ls_wR_factor_obs          0.1652 
_refine_ls_goodness_of_fit_all    1.801 
_refine_ls_goodness_of_fit_obs    2.111 
_refine_ls_restrained_S_all       1.801 
_refine_ls_restrained_S_obs       2.110 
_refine_ls_shift/esd_max          0.016 
_refine_ls_shift/esd_mean         0.001 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Cu1 Cu 0.44459(4) 0.75286(2) 0.83825(3) 0.0403(2) Uani 1 d . . 
N1 N 0.5903(3) 0.7858(2) 0.8366(3) 0.0483(11) Uani 1 d . . 
H1 H 0.5909(50) 0.7957(27) 0.7960(35) 0.081(26) Uiso 1 d . . 
N11 N 0.4285(3) 0.8766(2) 0.8504(2) 0.0455(10) Uani 1 d . . 
N12 N 0.3819(3) 0.82609(15) 0.8418(2) 0.0430(10) Uani 1 d . . 
N21 N 0.5829(3) 0.6566(2) 0.8288(2) 0.0524(11) Uani 1 d . . 
N22 N 0.4865(3) 0.6748(2) 0.8399(2) 0.0449(10) Uani 1 d . . 
O1 O 0.4045(4) 0.7441(2) 0.9548(2) 0.0648(11) Uani 1 d D . 
H1A H 0.4415(41) 0.7235(22) 0.9827(32) 0.091(24) Uiso 1 d D . 
H1B H 0.3927(41) 0.7722(14) 0.9813(27) 0.060(18) Uiso 1 d D . 
O2 O 0.3809(3) 0.7387(2) 0.7287(3) 0.0546(11) Uani 1 d . . 
H2A H 0.3805(38) 0.7563(19) 0.7032(28) 0.017(15) Uiso 1 d . . 
C11 C 0.5950(4) 0.8357(2) 0.8862(3) 0.0515(13) Uani 1 d . . 
H11A H 0.6652(4) 0.8465(2) 0.8939(3) 0.062 Uiso 1 calc R . 
H11B H 0.5673(4) 0.8272(2) 0.9366(3) 0.062 Uiso 1 calc R . 
C12 C 0.5377(4) 0.8828(2) 0.8510(3) 0.0555(14) Uani 1 d . . 
H12A H 0.5550(4) 0.9163(2) 0.8793(3) 0.067 Uiso 1 calc R . 
H12B H 0.5597(4) 0.8876(2) 0.7979(3) 0.067 Uiso 1 calc R . 
C13 C 0.3593(4) 0.9169(2) 0.8550(3) 0.0598(15) Uani 1 d . . 
C14 C 0.2646(4) 0.8929(2) 0.8509(3) 0.062(2) Uani 1 d . . 
H14 H 0.2023(4) 0.9107(2) 0.8526(3) 0.074 Uiso 1 calc R . 
C15 C 0.2818(4) 0.8363(2) 0.8436(3) 0.0460(12) Uani 1 d . . 
C16 C 0.3885(5) 0.9768(2) 0.8641(5) 0.090(2) Uani 1 d . . 
H16A H 0.3298(9) 0.9997(3) 0.8564(29) 0.135 Uiso 1 calc R . 
H16B H 0.4385(28) 0.9862(6) 0.8264(19) 0.135 Uiso 1 calc R . 
H16C H 0.4159(35) 0.9829(5) 0.9154(10) 0.135 Uiso 1 calc R . 
C17 C 0.2060(4) 0.7901(2) 0.8409(3) 0.0537(13) Uani 1 d . . 
H17A H 0.1395(5) 0.8050(2) 0.8324(21) 0.081 Uiso 1 calc R . 
H17B H 0.2080(19) 0.7704(9) 0.8893(8) 0.081 Uiso 1 calc R . 
H17C H 0.2221(16) 0.7652(8) 0.7994(13) 0.081 Uiso 1 calc R . 
C21 C 0.6683(4) 0.7451(2) 0.8563(4) 0.058(2) Uani 1 d . . 
H21A H 0.6618(4) 0.7346(2) 0.9104(4) 0.070 Uiso 1 calc R . 
H21B H 0.7344(4) 0.7619(2) 0.8501(4) 0.070 Uiso 1 calc R . 
C22 C 0.6616(4) 0.6947(2) 0.8072(4) 0.066(2) Uani 1 d . . 
H22A H 0.6501(4) 0.7059(2) 0.7537(4) 0.079 Uiso 1 calc R . 
H22B H 0.7260(4) 0.6756(2) 0.8098(4) 0.079 Uiso 1 calc R . 
C23 C 0.5862(5) 0.6010(2) 0.8351(4) 0.072(2) Uani 1 d . . 
C24 C 0.4908(5) 0.5835(2) 0.8501(4) 0.076(2) Uani 1 d . . 
H24 H 0.4701(5) 0.5471(2) 0.8570(4) 0.091 Uiso 1 calc R . 
C25 C 0.4301(4) 0.6303(2) 0.8533(3) 0.0570(14) Uani 1 d . . 
C26 C 0.6823(6) 0.5689(3) 0.8246(6) 0.121(3) Uani 1 d . . 
H26A H 0.7073(26) 0.5750(21) 0.7733(13) 0.181 Uiso 1 calc R . 
H26B H 0.6690(12) 0.5301(4) 0.8317(37) 0.181 Uiso 1 calc R . 
H26C H 0.7319(17) 0.5809(19) 0.8623(24) 0.181 Uiso 1 calc R . 
C27 C 0.3202(5) 0.6337(2) 0.8671(4) 0.083(2) Uani 1 d . . 
H27A H 0.2928(8) 0.5971(3) 0.8716(27) 0.124 Uiso 1 calc R . 
H27B H 0.2876(7) 0.6526(17) 0.8245(13) 0.124 Uiso 1 calc R . 
H27C H 0.3087(5) 0.6538(16) 0.9143(14) 0.124 Uiso 1 calc R . 
Cu2 Cu 0.05754(4) 0.25134(2) 0.90967(3) 0.0396(2) Uani 1 d . . 
N2 N -0.0887(3) 0.2185(2) 0.9074(3) 0.0489(11) Uani 1 d . . 
H2 H -0.0993(42) 0.2046(23) 0.8574(33) 0.071(19) Uiso 1 d . . 
N31 N -0.0805(3) 0.3477(2) 0.9000(3) 0.0537(11) Uani 1 d . . 
N32 N 0.0151(3) 0.3294(2) 0.9123(2) 0.0440(10) Uani 1 d . . 
N41 N 0.0760(3) 0.1277(2) 0.9227(2) 0.0446(10) Uani 1 d . . 
N42 N 0.1216(3) 0.17808(15) 0.9127(2) 0.0395(9) Uani 1 d . . 
O3 O 0.1014(4) 0.2586(2) 1.0274(3) 0.0585(12) Uani 1 d . . 
H3A H 0.1145(38) 0.2415(19) 1.0493(29) 0.019(16) Uiso 1 d . . 
O4 O 0.1184(3) 0.2653(2) 0.8009(2) 0.0534(9) Uani 1 d D . 
H4A H 0.0912(41) 0.2411(18) 0.7711(28) 0.066(20) Uiso 1 d D . 
H4B H 0.0912(37) 0.2922(15) 0.7783(28) 0.059(18) Uiso 1 d D . 
C31 C -0.1653(4) 0.2590(2) 0.9285(3) 0.0531(14) Uani 1 d . . 
H31A H -0.1558(4) 0.2693(2) 0.9826(3) 0.064 Uiso 1 calc R . 
H31B H -0.2319(4) 0.2424(2) 0.9228(3) 0.064 Uiso 1 calc R . 
C32 C -0.1605(4) 0.3100(2) 0.8792(4) 0.070(2) Uani 1 d . . 
H32A H -0.1520(4) 0.2989(2) 0.8255(4) 0.084 Uiso 1 calc R . 
H32B H -0.2246(4) 0.3294(2) 0.8825(4) 0.084 Uiso 1 calc R . 
C33 C -0.0835(5) 0.4033(2) 0.9052(4) 0.073(2) Uani 1 d . . 
C34 C 0.0119(5) 0.4208(2) 0.9206(4) 0.072(2) Uani 1 d . . 
H34 H 0.0329(5) 0.4573(2) 0.9267(4) 0.087 Uiso 1 calc R . 
C35 C 0.0722(4) 0.3744(2) 0.9255(3) 0.0542(14) Uani 1 d . . 
C36 C -0.1797(6) 0.4352(3) 0.8914(6) 0.140(4) Uani 1 d . . 
H36A H -0.1688(17) 0.4735(6) 0.9043(41) 0.210 Uiso 1 calc R . 
H36B H -0.2321(16) 0.4204(20) 0.9234(32) 0.210 Uiso 1 calc R . 
H36C H -0.1997(30) 0.4322(25) 0.8378(11) 0.210 Uiso 1 calc R . 
C37 C 0.1813(5) 0.3696(2) 0.9407(4) 0.079(2) Uani 1 d . . 
H37A H 0.2083(7) 0.4052(4) 0.9543(25) 0.118 Uiso 1 calc R . 
H37B H 0.2140(6) 0.3561(17) 0.8950(9) 0.118 Uiso 1 calc R . 
H37C H 0.1930(5) 0.3442(14) 0.9828(17) 0.118 Uiso 1 calc R . 
C41 C -0.0921(4) 0.1687(2) 0.9565(3) 0.0524(13) Uani 1 d . . 
H41A H -0.1621(4) 0.1577(2) 0.9630(3) 0.063 Uiso 1 calc R . 
H41B H -0.0640(4) 0.1773(2) 1.0074(3) 0.063 Uiso 1 calc R . 
C42 C -0.0340(4) 0.1215(2) 0.9219(3) 0.0513(13) Uani 1 d . . 
H42A H -0.0507(4) 0.0879(2) 0.9499(3) 0.062 Uiso 1 calc R . 
H42B H -0.0567(4) 0.1166(2) 0.8685(3) 0.062 Uiso 1 calc R . 
C43 C 0.1460(4) 0.0880(2) 0.9309(3) 0.0547(14) Uani 1 d . . 
C44 C 0.2396(4) 0.1123(2) 0.9263(3) 0.0548(14) Uani 1 d . . 
H44 H 0.3021(4) 0.0947(2) 0.9297(3) 0.066 Uiso 1 calc R . 
C45 C 0.2217(4) 0.1686(2) 0.9157(3) 0.0421(11) Uani 1 d . . 
C46 C 0.1179(5) 0.0282(2) 0.9431(4) 0.086(2) Uani 1 d . . 
H46A H 0.1783(5) 0.0063(4) 0.9480(27) 0.129 Uiso 1 calc R . 
H46B H 0.0783(30) 0.0154(6) 0.8995(13) 0.129 Uiso 1 calc R . 
H46C H 0.0791(30) 0.0248(3) 0.9895(15) 0.129 Uiso 1 calc R . 
C47 C 0.2962(4) 0.2142(2) 0.9118(3) 0.0513(13) Uani 1 d . . 
H47A H 0.3626(5) 0.1991(2) 0.9045(20) 0.077 Uiso 1 calc R . 
H47B H 0.2952(19) 0.2350(9) 0.9593(8) 0.077 Uiso 1 calc R . 
H47C H 0.2792(15) 0.2381(8) 0.8690(12) 0.077 Uiso 1 calc R . 
S1 S 0.06521(10) 0.12413(5) 1.15704(7) 0.0475(3) Uani 1 d . . 
C1 C 0.1584(6) 0.0740(3) 1.1908(5) 0.087(2) Uani 1 d . . 
O11 O -0.0038(3) 0.0927(2) 1.1113(2) 0.0760(12) Uani 1 d . . 
O12 O 0.0248(3) 0.1460(2) 1.2272(2) 0.0703(11) Uani 1 d . . 
O13 O 0.1265(3) 0.1626(2) 1.1146(2) 0.0689(11) Uani 1 d . . 
F11 F 0.1159(4) 0.0352(2) 1.2305(4) 0.158(2) Uani 1 d . . 
F12 F 0.2274(3) 0.0979(2) 1.2366(3) 0.122(2) Uani 1 d . . 
F13 F 0.2090(4) 0.0529(2) 1.1330(3) 0.131(2) Uani 1 d . . 
S2 S 0.43028(10) 0.62531(5) 0.58753(8) 0.0492(3) Uani 1 d . . 
C2 C 0.3377(5) 0.5750(3) 0.6195(4) 0.073(2) Uani 1 d . . 
O21 O 0.4999(3) 0.5932(2) 0.5435(2) 0.0773(12) Uani 1 d . . 
O22 O 0.4707(3) 0.6483(2) 0.6573(2) 0.0751(12) Uani 1 d . . 
O23 O 0.3696(3) 0.6634(2) 0.5422(2) 0.0783(12) Uani 1 d . . 
F21 F 0.2685(3) 0.5997(2) 0.6627(3) 0.124(2) Uani 1 d . . 
F22 F 0.2886(4) 0.5528(2) 0.5625(3) 0.131(2) Uani 1 d . . 
F23 F 0.3795(3) 0.5366(2) 0.6645(3) 0.1132(15) Uani 1 d . . 
S3 S -0.01576(11) 0.16205(5) 0.67997(8) 0.0531(4) Uani 1 d . . 
C3 C -0.0043(5) 0.0875(3) 0.6750(4) 0.075(2) Uani 1 d . . 
O31 O 0.0877(3) 0.1784(2) 0.6988(3) 0.0830(13) Uani 1 d . . 
O32 O -0.0496(3) 0.1782(2) 0.6046(2) 0.0744(12) Uani 1 d . . 
O33 O -0.0864(3) 0.1714(2) 0.7409(2) 0.0726(11) Uani 1 d . . 
F31 F 0.0287(4) 0.0664(2) 0.7392(3) 0.129(2) Uani 1 d . . 
F32 F 0.0600(3) 0.0732(2) 0.6199(3) 0.1037(13) Uani 1 d . . 
F33 F -0.0913(4) 0.0641(2) 0.6562(3) 0.135(2) Uani 1 d . . 
S4 S 0.48526(11) 0.34110(5) 0.89267(9) 0.0544(4) Uani 1 d . . 
C4 C 0.4953(6) 0.4154(3) 0.8983(5) 0.080(2) Uani 1 d . . 
O41 O 0.4154(3) 0.3317(2) 0.8305(2) 0.0731(11) Uani 1 d . . 
O42 O 0.5879(3) 0.3246(2) 0.8756(3) 0.0904(14) Uani 1 d . . 
O43 O 0.4525(3) 0.3253(2) 0.9673(2) 0.0795(12) Uani 1 d . . 
F41 F 0.5304(5) 0.4364(2) 0.8325(3) 0.136(2) Uani 1 d . . 
F42 F 0.4094(4) 0.4395(2) 0.9149(4) 0.154(2) Uani 1 d . . 
F43 F 0.5632(4) 0.4313(2) 0.9514(3) 0.1135(15) Uani 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 0.0355(3) 0.0373(3) 0.0481(4) -0.0021(2) -0.0039(3) 0.0025(2) 
N1 0.040(3) 0.051(3) 0.054(3) -0.004(2) -0.005(2) -0.002(2) 
N11 0.046(3) 0.036(2) 0.054(3) -0.004(2) 0.002(2) -0.005(2) 
N12 0.045(3) 0.038(2) 0.047(2) 0.001(2) -0.001(2) -0.002(2) 
N21 0.046(3) 0.054(3) 0.057(3) -0.004(2) -0.004(2) 0.008(2) 
N22 0.044(2) 0.036(2) 0.055(3) -0.002(2) -0.003(2) 0.007(2) 
O1 0.097(3) 0.054(3) 0.043(2) 0.003(2) 0.006(2) 0.018(2) 
O2 0.063(3) 0.054(3) 0.046(3) 0.000(2) -0.014(2) -0.001(2) 
C11 0.037(3) 0.055(3) 0.062(3) -0.010(3) -0.007(2) -0.006(2) 
C12 0.058(4) 0.042(3) 0.067(4) -0.006(3) -0.002(3) -0.011(3) 
C13 0.060(4) 0.042(3) 0.077(4) -0.006(3) 0.004(3) 0.006(3) 
C14 0.052(4) 0.053(3) 0.081(4) -0.004(3) 0.004(3) 0.013(3) 
C15 0.042(3) 0.045(3) 0.051(3) -0.001(2) 0.001(2) 0.002(2) 
C16 0.081(5) 0.046(3) 0.144(7) -0.013(4) 0.007(4) 0.006(3) 
C17 0.038(3) 0.055(3) 0.067(4) 0.000(3) 0.002(3) 0.006(2) 
C21 0.029(3) 0.055(3) 0.090(4) -0.010(3) -0.008(3) 0.000(2) 
C22 0.049(4) 0.064(4) 0.085(4) -0.005(3) 0.010(3) 0.013(3) 
C23 0.077(5) 0.047(4) 0.091(5) -0.011(3) -0.021(4) 0.023(3) 
C24 0.078(5) 0.047(4) 0.102(5) -0.002(3) -0.019(4) 0.005(3) 
C25 0.060(4) 0.046(3) 0.065(4) 0.001(3) -0.005(3) 0.001(3) 
C26 0.084(5) 0.070(5) 0.209(10) -0.014(5) -0.006(6) 0.038(4) 
C27 0.065(4) 0.059(4) 0.125(6) 0.001(4) 0.001(4) -0.010(3) 
Cu2 0.0353(3) 0.0390(3) 0.0445(4) 0.0029(2) 0.0021(3) 0.0022(2) 
N2 0.042(3) 0.052(3) 0.053(3) -0.001(2) 0.000(2) -0.005(2) 
N31 0.047(3) 0.051(3) 0.064(3) 0.006(2) -0.002(2) 0.011(2) 
N32 0.042(2) 0.040(2) 0.050(3) 0.001(2) 0.001(2) 0.005(2) 
N41 0.048(3) 0.035(2) 0.051(3) -0.001(2) 0.004(2) -0.004(2) 
N42 0.035(2) 0.040(2) 0.043(2) 0.003(2) 0.001(2) -0.001(2) 
O3 0.077(3) 0.053(3) 0.045(3) 0.007(2) -0.006(2) 0.006(2) 
O4 0.064(3) 0.049(2) 0.047(2) 0.006(2) 0.003(2) 0.004(2) 
C31 0.021(3) 0.058(3) 0.080(4) 0.003(3) -0.001(2) 0.001(2) 
C32 0.048(4) 0.068(4) 0.093(5) 0.010(3) -0.018(3) 0.007(3) 
C33 0.058(4) 0.056(4) 0.103(5) 0.013(3) 0.005(3) 0.016(3) 
C34 0.071(4) 0.042(3) 0.103(5) 0.001(3) 0.001(4) 0.005(3) 
C35 0.055(4) 0.047(3) 0.061(4) 0.003(3) 0.006(3) 0.000(3) 
C36 0.095(6) 0.073(5) 0.251(12) 0.023(6) -0.012(7) 0.041(4) 
C37 0.059(4) 0.062(4) 0.114(6) 0.007(4) -0.006(4) -0.011(3) 
C41 0.043(3) 0.059(3) 0.056(3) 0.009(3) 0.005(2) -0.005(3) 
C42 0.047(3) 0.047(3) 0.060(3) 0.005(3) -0.001(3) -0.013(2) 
C43 0.059(4) 0.038(3) 0.067(4) -0.004(2) 0.005(3) 0.004(3) 
C44 0.045(3) 0.043(3) 0.077(4) -0.002(3) 0.005(3) 0.010(2) 
C45 0.039(3) 0.045(3) 0.042(3) -0.006(2) 0.005(2) -0.001(2) 
C46 0.084(5) 0.042(3) 0.132(6) 0.001(3) 0.008(4) -0.009(3) 
C47 0.041(3) 0.051(3) 0.063(3) 0.004(3) -0.004(2) 0.001(2) 
S1 0.0495(8) 0.0410(7) 0.0517(8) -0.0031(6) -0.0047(6) -0.0006(6) 
C1 0.091(6) 0.065(4) 0.103(6) 0.024(4) -0.001(5) 0.018(4) 
O11 0.071(3) 0.076(3) 0.081(3) -0.023(2) -0.014(2) -0.017(2) 
O12 0.067(3) 0.080(3) 0.064(3) -0.017(2) 0.006(2) 0.004(2) 
O13 0.060(3) 0.067(3) 0.080(3) 0.018(2) -0.001(2) -0.001(2) 
F11 0.148(5) 0.097(3) 0.228(6) 0.096(4) 0.009(4) 0.001(3) 
F12 0.083(3) 0.162(4) 0.121(4) 0.024(3) -0.042(3) 0.014(3) 
F13 0.128(4) 0.106(3) 0.158(4) -0.018(3) 0.014(3) 0.063(3) 
S2 0.0497(8) 0.0439(7) 0.0540(9) -0.0001(6) 0.0034(6) -0.0016(6) 
C2 0.059(4) 0.067(4) 0.093(5) 0.022(4) -0.001(4) -0.007(3) 
O21 0.069(3) 0.080(3) 0.083(3) -0.015(2) 0.017(2) 0.004(2) 
O22 0.078(3) 0.073(3) 0.073(3) -0.017(2) -0.012(2) -0.005(2) 
O23 0.074(3) 0.071(3) 0.090(3) 0.026(2) -0.002(2) 0.003(2) 
F21 0.076(3) 0.166(4) 0.130(4) 0.043(3) 0.033(3) 0.000(3) 
F22 0.135(4) 0.121(4) 0.137(4) 0.003(3) -0.032(3) -0.078(3) 
F23 0.098(3) 0.088(3) 0.153(4) 0.061(3) -0.005(3) -0.008(2) 
S3 0.0538(9) 0.0499(8) 0.0558(9) 0.0018(6) 0.0049(7) -0.0003(6) 
C3 0.074(5) 0.065(4) 0.085(5) -0.002(4) -0.005(4) 0.010(4) 
O31 0.063(3) 0.074(3) 0.112(4) -0.025(2) 0.001(2) -0.014(2) 
O32 0.092(3) 0.078(3) 0.053(3) 0.009(2) 0.003(2) 0.007(2) 
O33 0.077(3) 0.082(3) 0.059(3) 0.001(2) 0.015(2) 0.013(2) 
F31 0.194(5) 0.079(3) 0.113(4) 0.027(3) -0.013(3) 0.041(3) 
F32 0.109(3) 0.085(3) 0.117(3) -0.026(2) 0.009(3) 0.027(2) 
F33 0.095(3) 0.068(3) 0.242(6) -0.012(3) -0.008(4) -0.020(2) 
S4 0.0555(9) 0.0479(8) 0.0597(9) 0.0013(7) -0.0079(7) -0.0017(6) 
C4 0.086(5) 0.058(4) 0.097(6) 0.004(4) -0.003(4) -0.014(4) 
O41 0.073(3) 0.083(3) 0.062(3) 0.003(2) -0.021(2) -0.012(2) 
O42 0.066(3) 0.085(3) 0.120(4) -0.029(3) -0.006(3) 0.001(2) 
O43 0.100(3) 0.079(3) 0.059(3) 0.012(2) -0.009(2) -0.015(2) 
F41 0.211(6) 0.078(3) 0.120(4) 0.023(3) 0.012(4) -0.052(3) 
F42 0.097(3) 0.071(3) 0.293(7) -0.018(4) 0.018(4) 0.027(3) 
F43 0.126(4) 0.090(3) 0.124(4) -0.037(3) -0.013(3) -0.031(3) 

_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 N12 1.955(4) . ? 
Cu1 N22 1.967(4) . ? 
Cu1 O2 2.082(4) . ? 
Cu1 N1 2.083(4) . ? 
Cu1 O1 2.094(4) . ? 
N1 C21 1.460(7) . ? 
N1 C11 1.479(6) . ? 
N11 C13 1.338(6) . ? 
N11 N12 1.374(5) . ? 
N11 C12 1.451(6) . ? 
N12 C15 1.347(6) . ? 
N21 C23 1.347(7) . ? 
N21 N22 1.365(6) . ? 
N21 C22 1.442(7) . ? 
N22 C25 1.329(6) . ? 
C11 C12 1.491(7) . ? 
C13 C14 1.382(7) . ? 
C13 C16 1.507(7) . ? 
C14 C15 1.391(7) . ? 
C15 C17 1.500(7) . ? 
C21 C22 1.485(7) . ? 
C23 C24 1.359(9) . ? 
C23 C26 1.501(8) . ? 
C24 C25 1.388(8) . ? 
C25 C27 1.478(8) . ? 
Cu2 N42 1.963(4) . ? 
Cu2 N32 1.968(4) . ? 
Cu2 O4 2.076(4) . ? 
Cu2 N2 2.088(4) . ? 
Cu2 O3 2.108(5) . ? 
N2 C31 1.459(6) . ? 
N2 C41 1.472(6) . ? 
N31 C33 1.347(7) . ? 
N31 N32 1.352(5) . ? 
N31 C32 1.437(7) . ? 
N32 C35 1.342(6) . ? 
N41 C43 1.339(6) . ? 
N41 N42 1.370(5) . ? 
N41 C42 1.462(6) . ? 
N42 C45 1.342(6) . ? 
C31 C32 1.498(8) . ? 
C33 C34 1.353(8) . ? 
C33 C36 1.503(9) . ? 
C34 C35 1.378(7) . ? 
C35 C37 1.466(8) . ? 
C41 C42 1.504(7) . ? 
C43 C44 1.372(7) . ? 
C43 C46 1.507(7) . ? 
C44 C45 1.394(7) . ? 
C45 C47 1.480(6) . ? 
S1 O11 1.417(4) . ? 
S1 O12 1.429(4) . ? 
S1 O13 1.439(4) . ? 
S1 C1 1.817(7) . ? 
C1 F11 1.294(8) . ? 
C1 F13 1.308(8) . ? 
C1 F12 1.330(8) . ? 
S2 O22 1.421(4) . ? 
S2 O21 1.429(4) . ? 
S2 O23 1.442(4) . ? 
S2 C2 1.816(6) . ? 
C2 F22 1.286(7) . ? 
C2 F23 1.324(7) . ? 
C2 F21 1.329(7) . ? 
S3 O32 1.421(4) . ? 
S3 O33 1.432(4) . ? 
S3 O31 1.456(4) . ? 
S3 C3 1.811(6) . ? 
C3 F31 1.287(7) . ? 
C3 F33 1.317(7) . ? 
C3 F32 1.329(7) . ? 
S4 O43 1.414(4) . ? 
S4 O41 1.422(4) . ? 
S4 O42 1.448(4) . ? 
S4 C4 1.802(6) . ? 
C4 F42 1.310(8) . ? 
C4 F43 1.329(8) . ? 
C4 F41 1.330(8) . ? 

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 
N12 Cu1 N22 170.8(2) . . ? 
N12 Cu1 O2 90.6(2) . . ? 
N22 Cu1 O2 88.0(2) . . ? 
N12 Cu1 N1 92.7(2) . . ? 
N22 Cu1 N1 96.1(2) . . ? 
O2 Cu1 N1 114.3(2) . . ? 
N12 Cu1 O1 87.0(2) . . ? 
N22 Cu1 O1 87.9(2) . . ? 
O2 Cu1 O1 138.3(2) . . ? 
N1 Cu1 O1 107.4(2) . . ? 
C21 N1 C11 113.0(4) . . ? 
C21 N1 Cu1 113.0(3) . . ? 
C11 N1 Cu1 109.6(3) . . ? 
C13 N11 N12 110.3(4) . . ? 
C13 N11 C12 127.1(4) . . ? 
N12 N11 C12 122.5(4) . . ? 
C15 N12 N11 105.9(4) . . ? 
C15 N12 Cu1 125.7(3) . . ? 
N11 N12 Cu1 128.1(3) . . ? 
C23 N21 N22 109.8(5) . . ? 
C23 N21 C22 129.4(5) . . ? 
N22 N21 C22 120.6(4) . . ? 
C25 N22 N21 106.9(4) . . ? 
C25 N22 Cu1 128.3(4) . . ? 
N21 N22 Cu1 124.8(3) . . ? 
N1 C11 C12 111.8(4) . . ? 
N11 C12 C11 115.0(4) . . ? 
N11 C13 C14 108.1(5) . . ? 
N11 C13 C16 122.1(5) . . ? 
C14 C13 C16 129.8(5) . . ? 
C13 C14 C15 105.6(5) . . ? 
N12 C15 C14 110.1(4) . . ? 
N12 C15 C17 121.2(4) . . ? 
C14 C15 C17 128.6(5) . . ? 
N1 C21 C22 112.5(5) . . ? 
N21 C22 C21 114.5(5) . . ? 
N21 C23 C24 107.3(5) . . ? 
N21 C23 C26 122.2(6) . . ? 
C24 C23 C26 130.6(6) . . ? 
C23 C24 C25 107.0(5) . . ? 
N22 C25 C24 109.1(5) . . ? 
N22 C25 C27 122.5(5) . . ? 
C24 C25 C27 128.5(6) . . ? 
N42 Cu2 N32 170.6(2) . . ? 
N42 Cu2 O4 89.9(2) . . ? 
N32 Cu2 O4 88.8(2) . . ? 
N42 Cu2 N2 93.3(2) . . ? 
N32 Cu2 N2 95.7(2) . . ? 
O4 Cu2 N2 114.5(2) . . ? 
N42 Cu2 O3 86.4(2) . . ? 
N32 Cu2 O3 88.4(2) . . ? 
O4 Cu2 O3 138.5(2) . . ? 
N2 Cu2 O3 106.9(2) . . ? 
C31 N2 C41 112.2(4) . . ? 
C31 N2 Cu2 112.7(3) . . ? 
C41 N2 Cu2 109.6(3) . . ? 
C33 N31 N32 110.2(5) . . ? 
C33 N31 C32 128.8(5) . . ? 
N32 N31 C32 120.9(4) . . ? 
C35 N32 N31 106.4(4) . . ? 
C35 N32 Cu2 128.3(3) . . ? 
N31 N32 Cu2 125.3(3) . . ? 
C43 N41 N42 110.2(4) . . ? 
C43 N41 C42 127.8(4) . . ? 
N42 N41 C42 122.0(4) . . ? 
C45 N42 N41 106.2(4) . . ? 
C45 N42 Cu2 125.4(3) . . ? 
N41 N42 Cu2 127.9(3) . . ? 
N2 C31 C32 112.0(5) . . ? 
N31 C32 C31 114.6(5) . . ? 
N31 C33 C34 107.2(5) . . ? 
N31 C33 C36 121.8(6) . . ? 
C34 C33 C36 130.9(6) . . ? 
C33 C34 C35 107.1(5) . . ? 
N32 C35 C34 109.0(5) . . ? 
N32 C35 C37 121.1(5) . . ? 
C34 C35 C37 129.9(5) . . ? 
N2 C41 C42 111.9(4) . . ? 
N41 C42 C41 115.6(4) . . ? 
N41 C43 C44 108.0(4) . . ? 
N41 C43 C46 122.1(5) . . ? 
C44 C43 C46 129.9(5) . . ? 
C43 C44 C45 105.9(4) . . ? 
N42 C45 C44 109.6(4) . . ? 
N42 C45 C47 121.8(4) . . ? 
C44 C45 C47 128.5(4) . . ? 
O11 S1 O12 115.0(3) . . ? 
O11 S1 O13 115.2(3) . . ? 
O12 S1 O13 114.2(2) . . ? 
O11 S1 C1 104.3(3) . . ? 
O12 S1 C1 103.7(3) . . ? 
O13 S1 C1 102.1(3) . . ? 
F11 C1 F13 110.6(7) . . ? 
F11 C1 F12 107.4(7) . . ? 
F13 C1 F12 105.5(7) . . ? 
F11 C1 S1 110.8(6) . . ? 
F13 C1 S1 111.6(5) . . ? 
F12 C1 S1 110.8(5) . . ? 
O22 S2 O21 115.1(3) . . ? 
O22 S2 O23 114.1(3) . . ? 
O21 S2 O23 114.6(3) . . ? 
O22 S2 C2 104.5(3) . . ? 
O21 S2 C2 103.8(3) . . ? 
O23 S2 C2 102.7(3) . . ? 
F22 C2 F23 110.9(6) . . ? 
F22 C2 F21 105.7(6) . . ? 
F23 C2 F21 105.8(6) . . ? 
F22 C2 S2 112.5(5) . . ? 
F23 C2 S2 111.6(5) . . ? 
F21 C2 S2 109.9(5) . . ? 
O32 S3 O33 115.2(3) . . ? 
O32 S3 O31 114.3(3) . . ? 
O33 S3 O31 114.4(3) . . ? 
O32 S3 C3 104.8(3) . . ? 
O33 S3 C3 104.3(3) . . ? 
O31 S3 C3 101.7(3) . . ? 
F31 C3 F33 109.0(6) . . ? 
F31 C3 F32 107.4(6) . . ? 
F33 C3 F32 106.2(6) . . ? 
F31 C3 S3 112.3(5) . . ? 
F33 C3 S3 111.4(5) . . ? 
F32 C3 S3 110.3(5) . . ? 
O43 S4 O41 115.9(3) . . ? 
O43 S4 O42 114.2(3) . . ? 
O41 S4 O42 113.8(3) . . ? 
O43 S4 C4 104.1(3) . . ? 
O41 S4 C4 104.2(3) . . ? 
O42 S4 C4 102.5(3) . . ? 
F42 C4 F43 107.4(6) . . ? 
F42 C4 F41 109.3(7) . . ? 
F43 C4 F41 103.6(6) . . ? 
F42 C4 S4 113.0(5) . . ? 
F43 C4 S4 111.9(5) . . ? 
F41 C4 S4 111.1(5) . . ? 

_refine_diff_density_max    0.455 
_refine_diff_density_min   -0.783 
_refine_diff_density_rms    0.082