# Supplementary Material (ESI) for Chemical Science
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Chemical Science'

_journal_coden_Cambridge         1475

_publ_contact_author_name        'Fahrni, Christoph'

_publ_contact_author_email       khardca@emory.edu

_publ_contact_author_address     
;

;
loop_
_publ_author_name
A.F.Chaudhry
S.Mandal
K.I.Hardcastle
C.J.Fahrni

# Attachment '- (Cu-9)PF6.cif'

data_cf_249
_database_code_depnum_ccdc_archive 'CCDC 806655'
#TrackingRef '- (Cu-9)PF6.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H27 Cu F6 N P S3'
_chemical_formula_sum            'C16 H27 Cu F6 N P S3'
_chemical_formula_weight         538.08

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'
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   P2(1)/c

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                   15.503(3)
_cell_length_b                   13.996(3)
_cell_length_c                   10.645(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.377(3)
_cell_angle_gamma                90.00
_cell_volume                     2178.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1801
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      17.93

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5129
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34458
_diffrn_reflns_av_R_equivalents  0.1632
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4987
_reflns_number_gt                2570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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
[0.00000+1.00000exp(4.57(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+5.9700*P+(0.1070P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0031(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4987
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2765
_refine_ls_wR_factor_gt          0.2037
_refine_ls_goodness_of_fit_ref   1.803
_refine_ls_restrained_S_all      1.803
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003

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
C1 C 0.0486(6) 0.3342(6) 0.8845(9) 0.0374(18) Uani 1 1 d . . .
C2 C 0.0684(6) 0.4205(6) 0.8329(9) 0.0387(19) Uani 1 1 d . . .
C3 C 0.0115(7) 0.4493(7) 0.7065(10) 0.045(2) Uani 1 1 d . . .
H3A H 0.0233 0.5084 0.6713 0.054 Uiso 1 1 calc R . .
C4 C -0.0613(7) 0.3942(8) 0.6316(11) 0.055(3) Uani 1 1 d . . .
H4A H -0.0978 0.4136 0.5448 0.066 Uiso 1 1 calc R . .
C5 C -0.0800(7) 0.3093(8) 0.6864(11) 0.053(3) Uani 1 1 d . . .
H5A H -0.1299 0.2706 0.6366 0.064 Uiso 1 1 calc R . .
C6 C -0.0273(6) 0.2818(6) 0.8101(9) 0.042(2) Uani 1 1 d . . .
H6A H -0.0427 0.2251 0.8470 0.050 Uiso 1 1 calc R . .
C7 C 0.1387(6) 0.1730(6) 1.0267(9) 0.0383(19) Uani 1 1 d . . .
H7A H 0.1714 0.1460 1.1158 0.046 Uiso 1 1 calc R . .
H7B H 0.0782 0.1414 0.9934 0.046 Uiso 1 1 calc R . .
C8 C 0.1915(6) 0.1462(6) 0.9348(9) 0.0367(18) Uani 1 1 d . . .
H8A H 0.1873 0.0761 0.9213 0.044 Uiso 1 1 calc R . .
H8B H 0.1613 0.1765 0.8471 0.044 Uiso 1 1 calc R . .
C9 C 0.2906(6) 0.1739(5) 0.9816(9) 0.0347(17) Uani 1 1 d . . .
H9A H 0.3262 0.1250 0.9528 0.042 Uiso 1 1 calc R . .
H9B H 0.3138 0.1767 1.0801 0.042 Uiso 1 1 calc R . .
C10 C 0.4296(6) 0.3008(6) 0.9716(9) 0.0387(18) Uani 1 1 d . . .
H10A H 0.4461 0.3675 0.9582 0.046 Uiso 1 1 calc R . .
H10B H 0.4527 0.2879 1.0685 0.046 Uiso 1 1 calc R . .
C11 C 0.4773(7) 0.2346(7) 0.9041(11) 0.051(2) Uani 1 1 d . . .
H11A H 0.5435 0.2444 0.9416 0.076 Uiso 1 1 calc R . .
H11B H 0.4566 0.2482 0.8084 0.076 Uiso 1 1 calc R . .
H11C H 0.4627 0.1682 0.9184 0.076 Uiso 1 1 calc R . .
C12 C 0.1166(7) 0.5517(6) 0.9875(10) 0.043(2) Uani 1 1 d . . .
H12A H 0.0876 0.5203 1.0466 0.052 Uiso 1 1 calc R . .
H12B H 0.0703 0.5936 0.9255 0.052 Uiso 1 1 calc R . .
C13 C 0.1959(6) 0.6128(5) 1.0714(10) 0.0394(19) Uani 1 1 d . . .
H13A H 0.2382 0.6230 1.0206 0.047 Uiso 1 1 calc R . .
H13B H 0.1715 0.6760 1.0843 0.047 Uiso 1 1 calc R . .
C14 C 0.2501(7) 0.5732(6) 1.2066(10) 0.046(2) Uani 1 1 d . . .
H14A H 0.2064 0.5555 1.2526 0.055 Uiso 1 1 calc R . .
H14B H 0.2889 0.6254 1.2587 0.055 Uiso 1 1 calc R . .
C15 C 0.4199(6) 0.5275(7) 1.1834(9) 0.043(2) Uani 1 1 d . . .
H15A H 0.4581 0.4778 1.1615 0.052 Uiso 1 1 calc R . .
H15B H 0.3976 0.5711 1.1061 0.052 Uiso 1 1 calc R . .
C16 C 0.4770(8) 0.5828(8) 1.3024(11) 0.059(3) Uani 1 1 d . . .
H16A H 0.5292 0.6111 1.2837 0.089 Uiso 1 1 calc R . .
H16B H 0.4991 0.5398 1.3791 0.089 Uiso 1 1 calc R . .
H16C H 0.4399 0.6335 1.3223 0.089 Uiso 1 1 calc R . .
Cu1 Cu 0.24670(7) 0.38718(7) 1.03268(11) 0.0365(3) Uani 1 1 d . . .
F1 F 0.3274(13) 0.5275(12) 0.8335(18) 0.0947(16) Uiso 0.60 1 d P A 1
F2 F 0.2661(13) 0.6797(12) 0.6045(17) 0.0947(16) Uiso 0.60 1 d P A 1
F3 F 0.4018(12) 0.6286(12) 0.7482(17) 0.0947(16) Uiso 0.60 1 d P A 1
F4 F 0.1906(11) 0.5900(12) 0.6958(16) 0.0947(16) Uiso 0.60 1 d P A 1
F5 F 0.2987(11) 0.5241(11) 0.6167(15) 0.0947(16) Uiso 0.60 1 d P A 1
F6 F 0.2985(11) 0.6827(11) 0.8229(16) 0.0947(16) Uiso 0.60 1 d P A 1
F4B F 0.3552(17) 0.6957(18) 0.758(2) 0.0947(16) Uiso 0.40 1 d P A 2
F3B F 0.2222(16) 0.5224(18) 0.666(2) 0.0947(16) Uiso 0.40 1 d P A 2
F2B F 0.2630(19) 0.6477(19) 0.569(3) 0.0947(16) Uiso 0.40 1 d P A 2
F1B F 0.3273(19) 0.5614(19) 0.864(3) 0.0947(16) Uiso 0.40 1 d P A 2
F5B F 0.2163(17) 0.6463(18) 0.755(2) 0.0947(16) Uiso 0.40 1 d P A 2
F6B F 0.3966(17) 0.5851(18) 0.704(3) 0.0947(16) Uiso 0.40 1 d P A 2
N1 N 0.1449(5) 0.4776(5) 0.9095(8) 0.0385(16) Uani 1 1 d . . .
H17A H 0.1760 0.5232 0.8613 0.046 Uiso 1 1 d R . .
P1 P 0.29895(16) 0.60237(16) 0.7161(2) 0.0394(5) Uani 1 1 d . . .
S1 S 0.12008(15) 0.29984(15) 1.0470(2) 0.0369(5) Uani 1 1 d . . .
S2 S 0.30589(15) 0.29074(14) 0.9134(2) 0.0349(5) Uani 1 1 d . . .
S3 S 0.32292(16) 0.47125(14) 1.2127(2) 0.0384(5) Uani 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
C1 0.035(4) 0.035(4) 0.044(5) -0.002(3) 0.016(4) 0.007(3)
C2 0.034(4) 0.040(4) 0.043(5) -0.004(4) 0.015(4) 0.010(4)
C3 0.042(5) 0.042(5) 0.049(5) 0.007(4) 0.012(4) 0.013(4)
C4 0.044(5) 0.065(7) 0.047(5) -0.012(5) 0.004(4) 0.022(5)
C5 0.038(5) 0.057(6) 0.054(6) -0.016(5) 0.001(4) 0.005(4)
C6 0.041(5) 0.031(4) 0.049(5) -0.008(4) 0.009(4) -0.002(4)
C7 0.037(5) 0.029(4) 0.049(5) 0.002(3) 0.015(4) -0.005(3)
C8 0.038(5) 0.028(4) 0.039(4) -0.003(3) 0.007(4) -0.003(3)
C9 0.043(5) 0.021(3) 0.041(4) 0.001(3) 0.015(4) 0.003(3)
C10 0.034(4) 0.037(4) 0.048(5) -0.004(4) 0.017(4) -0.002(4)
C11 0.054(6) 0.045(5) 0.055(6) -0.001(4) 0.021(5) -0.002(4)
C12 0.045(5) 0.031(4) 0.059(6) -0.004(4) 0.022(4) 0.006(4)
C13 0.039(5) 0.019(3) 0.061(6) 0.001(4) 0.018(4) 0.001(3)
C14 0.053(6) 0.033(4) 0.055(6) -0.009(4) 0.023(5) 0.006(4)
C15 0.033(4) 0.050(5) 0.044(5) -0.003(4) 0.010(4) -0.007(4)
C16 0.061(7) 0.050(6) 0.056(6) -0.007(5) 0.003(5) -0.016(5)
Cu1 0.0338(6) 0.0246(5) 0.0481(6) -0.0041(4) 0.0095(4) 0.0015(4)
N1 0.028(3) 0.035(4) 0.053(4) 0.008(3) 0.013(3) 0.008(3)
P1 0.0365(12) 0.0359(11) 0.0426(12) 0.0056(9) 0.0087(9) -0.0006(9)
S1 0.0396(11) 0.0326(10) 0.0390(11) -0.0027(8) 0.0136(9) -0.0035(8)
S2 0.0393(11) 0.0269(9) 0.0370(11) 0.0020(8) 0.0109(8) 0.0030(8)
S3 0.0450(12) 0.0264(9) 0.0411(11) -0.0012(8) 0.0107(9) -0.0022(8)

_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
C1 C6 1.390(12) . ?
C1 C2 1.403(13) . ?
C1 S1 1.783(9) . ?
C2 C3 1.402(13) . ?
C2 N1 1.437(12) . ?
C3 C4 1.381(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.355(14) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.517(13) . ?
C7 S1 1.823(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.500(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 S2 1.837(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.509(13) . ?
C10 S2 1.814(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N1 1.483(11) . ?
C12 C13 1.520(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 S3 1.807(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.497(13) . ?
C15 S3 1.813(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cu1 N1 2.107(7) . ?
Cu1 S3 2.225(2) . ?
Cu1 S2 2.247(2) . ?
Cu1 S1 2.360(2) . ?
F1 P1 1.577(19) . ?
F2 P1 1.562(18) . ?
F3 P1 1.560(17) . ?
F4 P1 1.629(17) . ?
F5 P1 1.522(16) . ?
F6 P1 1.601(16) . ?
F4B P1 1.55(2) . ?
F3B P1 1.59(2) . ?
F2B P1 1.61(3) . ?
F1B P1 1.59(3) . ?
F5B P1 1.59(2) . ?
F6B P1 1.58(3) . ?
N1 H17A 1.0330 . ?

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
C6 C1 C2 119.1(8) . . ?
C6 C1 S1 123.1(7) . . ?
C2 C1 S1 117.8(7) . . ?
C3 C2 C1 118.3(9) . . ?
C3 C2 N1 121.5(9) . . ?
C1 C2 N1 120.2(8) . . ?
C4 C3 C2 121.8(10) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 118.6(10) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C6 C5 C4 120.5(9) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C1 121.8(9) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C8 C7 S1 117.2(6) . . ?
C8 C7 H7A 108.0 . . ?
S1 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
S1 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C9 C8 C7 115.8(7) . . ?
C9 C8 H8A 108.3 . . ?
C7 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 S2 110.6(6) . . ?
C8 C9 H9A 109.5 . . ?
S2 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
S2 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 S2 114.8(7) . . ?
C11 C10 H10A 108.6 . . ?
S2 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
S2 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 113.0(7) . . ?
N1 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 116.2(8) . . ?
C14 C13 H13A 108.2 . . ?
C12 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 S3 117.9(6) . . ?
C13 C14 H14A 107.8 . . ?
S3 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
S3 C14 H14B 107.8 . . ?
H14A C14 H14B 107.2 . . ?
C16 C15 S3 111.7(7) . . ?
C16 C15 H15A 109.3 . . ?
S3 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
S3 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 Cu1 S3 107.0(2) . . ?
N1 Cu1 S2 111.8(2) . . ?
S3 Cu1 S2 127.20(10) . . ?
N1 Cu1 S1 83.3(2) . . ?
S3 Cu1 S1 115.71(9) . . ?
S2 Cu1 S1 103.28(8) . . ?
C2 N1 C12 111.4(7) . . ?
C2 N1 Cu1 109.0(5) . . ?
C12 N1 Cu1 111.8(6) . . ?
C2 N1 H17A 119.7 . . ?
C12 N1 H17A 96.8 . . ?
Cu1 N1 H17A 107.7 . . ?
F5 P1 F4B 132.7(11) . . ?
F5 P1 F2 92.6(8) . . ?
F4B P1 F2 69.3(11) . . ?
F5 P1 F3 95.1(9) . . ?
F4B P1 F3 45.8(10) . . ?
F2 P1 F3 93.1(9) . . ?
F5 P1 F3B 55.5(10) . . ?
F4B P1 F3B 167.2(13) . . ?
F2 P1 F3B 102.4(11) . . ?
F3 P1 F3B 146.7(11) . . ?
F5 P1 F1 90.5(8) . . ?
F4B P1 F1 110.3(11) . . ?
F2 P1 F1 176.0(9) . . ?
F3 P1 F1 89.2(9) . . ?
F3B P1 F1 77.2(11) . . ?
F5 P1 F6B 67.4(11) . . ?
F4B P1 F6B 71.9(13) . . ?
F2 P1 F6B 97.1(11) . . ?
F3 P1 F6B 27.9(9) . . ?
F3B P1 F6B 119.8(13) . . ?
F1 P1 F6B 86.5(11) . . ?
F5 P1 F6 178.6(8) . . ?
F4B P1 F6 48.6(10) . . ?
F2 P1 F6 88.6(8) . . ?
F3 P1 F6 85.7(9) . . ?
F3B P1 F6 123.5(11) . . ?
F1 P1 F6 88.3(8) . . ?
F6B P1 F6 113.3(11) . . ?
F5 P1 F1B 111.4(11) . . ?
F4B P1 F1B 94.2(13) . . ?
F2 P1 F1B 156.0(11) . . ?
F3 P1 F1B 86.7(12) . . ?
F3B P1 F1B 90.4(13) . . ?
F1 P1 F1B 20.9(10) . . ?
F6B P1 F1B 93.9(14) . . ?
F6 P1 F1B 67.4(11) . . ?
F5 P1 F2B 71.7(11) . . ?
F4B P1 F2B 86.0(13) . . ?
F2 P1 F2B 21.0(10) . . ?
F3 P1 F2B 96.8(12) . . ?
F3B P1 F2B 88.5(13) . . ?
F1 P1 F2B 161.5(11) . . ?
F6B P1 F2B 90.7(14) . . ?
F6 P1 F2B 109.5(11) . . ?
F1B P1 F2B 175.2(14) . . ?
F5 P1 F5B 129.9(11) . . ?
F4B P1 F5B 91.3(13) . . ?
F2 P1 F5B 81.0(11) . . ?
F3 P1 F5B 134.7(12) . . ?
F3B P1 F5B 77.4(12) . . ?
F1 P1 F5B 95.1(11) . . ?
F6B P1 F5B 162.6(14) . . ?
F6 P1 F5B 49.6(10) . . ?
F1B P1 F5B 82.2(13) . . ?
F2B P1 F5B 93.0(13) . . ?
F5 P1 F4 93.8(9) . . ?
F4B P1 F4 125.7(11) . . ?
F2 P1 F4 84.9(9) . . ?
F3 P1 F4 171.0(9) . . ?
F3B P1 F4 42.0(9) . . ?
F1 P1 F4 92.3(9) . . ?
F6B P1 F4 161.1(12) . . ?
F6 P1 F4 85.5(8) . . ?
F1B P1 F4 91.5(12) . . ?
F2B P1 F4 84.5(12) . . ?
F5B P1 F4 36.3(9) . . ?
C1 S1 C7 102.7(4) . . ?
C1 S1 Cu1 93.5(3) . . ?
C7 S1 Cu1 109.2(3) . . ?
C10 S2 C9 101.2(4) . . ?
C10 S2 Cu1 110.1(3) . . ?
C9 S2 Cu1 100.4(3) . . ?
C14 S3 C15 101.2(5) . . ?
C14 S3 Cu1 103.9(3) . . ?
C15 S3 Cu1 108.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(12) . . . . ?
S1 C1 C2 C3 -178.6(7) . . . . ?
C6 C1 C2 N1 178.1(8) . . . . ?
S1 C1 C2 N1 0.8(11) . . . . ?
C1 C2 C3 C4 -1.5(14) . . . . ?
N1 C2 C3 C4 179.1(9) . . . . ?
C2 C3 C4 C5 2.3(15) . . . . ?
C3 C4 C5 C6 -0.3(15) . . . . ?
C4 C5 C6 C1 -2.6(15) . . . . ?
C2 C1 C6 C5 3.4(14) . . . . ?
S1 C1 C6 C5 -179.5(8) . . . . ?
S1 C7 C8 C9 67.6(9) . . . . ?
C7 C8 C9 S2 -93.5(8) . . . . ?
N1 C12 C13 C14 -85.1(10) . . . . ?
C12 C13 C14 S3 71.2(10) . . . . ?
C3 C2 N1 C12 85.4(10) . . . . ?
C1 C2 N1 C12 -94.0(9) . . . . ?
C3 C2 N1 Cu1 -150.7(7) . . . . ?
C1 C2 N1 Cu1 29.9(9) . . . . ?
C13 C12 N1 C2 179.2(8) . . . . ?
C13 C12 N1 Cu1 56.9(9) . . . . ?
S3 Cu1 N1 C2 -150.8(5) . . . . ?
S2 Cu1 N1 C2 65.7(6) . . . . ?
S1 Cu1 N1 C2 -35.9(5) . . . . ?
S3 Cu1 N1 C12 -27.2(6) . . . . ?
S2 Cu1 N1 C12 -170.6(5) . . . . ?
S1 Cu1 N1 C12 87.7(6) . . . . ?
C6 C1 S1 C7 46.3(8) . . . . ?
C2 C1 S1 C7 -136.5(7) . . . . ?
C6 C1 S1 Cu1 156.9(7) . . . . ?
C2 C1 S1 Cu1 -25.9(7) . . . . ?
C8 C7 S1 C1 65.1(8) . . . . ?
C8 C7 S1 Cu1 -33.1(7) . . . . ?
N1 Cu1 S1 C1 30.4(3) . . . . ?
S3 Cu1 S1 C1 136.1(3) . . . . ?
S2 Cu1 S1 C1 -80.4(3) . . . . ?
N1 Cu1 S1 C7 135.1(4) . . . . ?
S3 Cu1 S1 C7 -119.2(3) . . . . ?
S2 Cu1 S1 C7 24.3(3) . . . . ?
C11 C10 S2 C9 70.9(8) . . . . ?
C11 C10 S2 Cu1 176.4(6) . . . . ?
C8 C9 S2 C10 -175.0(6) . . . . ?
C8 C9 S2 Cu1 71.9(6) . . . . ?
N1 Cu1 S2 C10 127.2(4) . . . . ?
S3 Cu1 S2 C10 -7.1(3) . . . . ?
S1 Cu1 S2 C10 -144.8(3) . . . . ?
N1 Cu1 S2 C9 -126.7(4) . . . . ?
S3 Cu1 S2 C9 99.0(3) . . . . ?
S1 Cu1 S2 C9 -38.6(3) . . . . ?
C13 C14 S3 C15 77.9(8) . . . . ?
C13 C14 S3 Cu1 -34.4(8) . . . . ?
C16 C15 S3 C14 73.3(8) . . . . ?
C16 C15 S3 Cu1 -177.9(7) . . . . ?
N1 Cu1 S3 C14 15.0(4) . . . . ?
S2 Cu1 S3 C14 151.0(4) . . . . ?
S1 Cu1 S3 C14 -75.7(4) . . . . ?
N1 Cu1 S3 C15 -92.1(4) . . . . ?
S2 Cu1 S3 C15 43.9(4) . . . . ?
S1 Cu1 S3 C15 177.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.142