# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Andrew Houlton'
_publ_contact_author_email       ANDREW.HOULTON@NCL.AC.UK

_publ_section_title              
;
Self-assembly of a bis(adeninyl)-Cu(I)-complex. An
artificial cationic nucleobase duplex?
;
loop_
_publ_author_name
'Andrew Houlton'
'David Amantia'
'Patrick R. Briddon'
'William Clegg'
'Richard Eyre'
'Miguel A. Galindo'
;
J.P.Goss
;
'Ross W. Harrington'

# Attachment 'AH95.CIF'

data_ah95
_database_code_depnum_ccdc_archive 'CCDC 689249'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H30 Cu N10 S4 +, P F6 -, H2 O'
_chemical_formula_sum            'C20 H32 Cu F6 N10 O P S4'
_chemical_formula_weight         765.31

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'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   8.159(7)
_cell_length_b                   9.943(11)
_cell_length_c                   19.520(16)
_cell_angle_alpha                83.60(10)
_cell_angle_beta                 84.10(7)
_cell_angle_gamma                84.62(7)
_cell_volume                     1560(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5058
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.6

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6894
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        10
_diffrn_reflns_number            12221
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.61
_reflns_number_total             12221
_reflns_number_gt                8477
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.009(2)
_refine_ls_number_reflns         12221
_refine_ls_number_parameters     453
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.937
_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
Cu Cu 0.41275(5) 0.41220(4) 0.33808(2) 0.01885(11) Uani 1 1 d . . .
N1 N -0.2265(3) 0.2798(3) 0.06050(13) 0.0184(6) Uani 1 1 d . . .
C2 C -0.2689(4) 0.3721(3) 0.10619(16) 0.0186(7) Uani 1 1 d . . .
H2 H -0.3819 0.3780 0.1240 0.022 Uiso 1 1 calc R . .
N3 N -0.1754(3) 0.4565(3) 0.13012(13) 0.0182(6) Uani 1 1 d . . .
C4 C -0.0192(4) 0.4419(3) 0.09994(16) 0.0170(6) Uani 1 1 d . . .
C5 C 0.0429(4) 0.3522(3) 0.05228(15) 0.0146(6) Uani 1 1 d . . .
C6 C -0.0674(4) 0.2658(3) 0.03230(16) 0.0159(6) Uani 1 1 d . . .
N6 N -0.0254(4) 0.1721(3) -0.01173(15) 0.0195(6) Uani 1 1 d . . .
H6A H 0.057(5) 0.167(3) -0.0325(18) 0.018(10) Uiso 1 1 d . . .
H6B H -0.097(4) 0.124(3) -0.0238(17) 0.021(9) Uiso 1 1 d . . .
N7 N 0.2085(3) 0.3679(2) 0.03148(13) 0.0163(5) Uani 1 1 d . . .
C8 C 0.2425(4) 0.4667(3) 0.06625(16) 0.0188(7) Uani 1 1 d . . .
H8 H 0.3483 0.5009 0.0622 0.023 Uiso 1 1 calc R . .
N9 N 0.1102(3) 0.5157(2) 0.10908(13) 0.0171(5) Uani 1 1 d . . .
C10 C 0.1083(4) 0.6200(3) 0.15648(16) 0.0200(7) Uani 1 1 d . . .
H10A H -0.0043 0.6665 0.1620 0.024 Uiso 1 1 calc R . .
H10B H 0.1849 0.6885 0.1363 0.024 Uiso 1 1 calc R . .
C11 C 0.1589(4) 0.5601(3) 0.22754(16) 0.0194(7) Uani 1 1 d . . .
H11A H 0.0831 0.4906 0.2472 0.023 Uiso 1 1 calc R . .
H11B H 0.1467 0.6329 0.2588 0.023 Uiso 1 1 calc R . .
S12 S 0.37084(9) 0.48287(7) 0.22462(4) 0.01726(17) Uani 1 1 d . . .
C13 C 0.4906(4) 0.6295(3) 0.21150(17) 0.0235(7) Uani 1 1 d . . .
H13A H 0.6052 0.6001 0.1942 0.028 Uiso 1 1 calc R . .
H13B H 0.4439 0.6949 0.1750 0.028 Uiso 1 1 calc R . .
C14 C 0.4963(4) 0.7026(3) 0.27562(18) 0.0265(8) Uani 1 1 d . . .
H14A H 0.3853 0.7481 0.2874 0.032 Uiso 1 1 calc R . .
H14B H 0.5743 0.7741 0.2644 0.032 Uiso 1 1 calc R . .
S15 S 0.55821(10) 0.59370(9) 0.35091(4) 0.02451(19) Uani 1 1 d . . .
C16 C 0.7685(4) 0.5373(4) 0.3213(2) 0.0345(9) Uani 1 1 d . . .
H16A H 0.8176 0.4761 0.3580 0.052 Uiso 1 1 calc R . .
H16B H 0.8336 0.6161 0.3097 0.052 Uiso 1 1 calc R . .
H16C H 0.7683 0.4891 0.2801 0.052 Uiso 1 1 calc R . .
N21 N 0.2934(3) -0.0528(3) 0.07237(14) 0.0191(6) Uani 1 1 d . . .
C22 C 0.2529(4) 0.0406(3) 0.11744(17) 0.0209(7) Uani 1 1 d . . .
H22 H 0.1417 0.0793 0.1189 0.025 Uiso 1 1 calc R . .
N23 N 0.3470(3) 0.0868(3) 0.16049(14) 0.0196(6) Uani 1 1 d . . .
C24 C 0.5020(4) 0.0266(3) 0.15326(16) 0.0160(6) Uani 1 1 d . . .
C25 C 0.5637(4) -0.0679(3) 0.10810(16) 0.0172(6) Uani 1 1 d . . .
C26 C 0.4515(4) -0.1111(3) 0.06654(16) 0.0167(6) Uani 1 1 d . . .
N26 N 0.4881(4) -0.2067(3) 0.02296(15) 0.0209(6) Uani 1 1 d . . .
H26A H 0.572(5) -0.241(4) 0.017(2) 0.038(13) Uiso 1 1 d . . .
H26B H 0.412(5) -0.222(4) -0.0051(19) 0.033(10) Uiso 1 1 d . . .
N27 N 0.7307(3) -0.1060(3) 0.11504(14) 0.0198(6) Uani 1 1 d . . .
C28 C 0.7642(4) -0.0341(3) 0.16355(16) 0.0198(7) Uani 1 1 d . . .
H28 H 0.8710 -0.0380 0.1793 0.024 Uiso 1 1 calc R . .
N29 N 0.6321(3) 0.0473(3) 0.18968(13) 0.0180(5) Uani 1 1 d . . .
C30 C 0.6282(4) 0.1399(3) 0.24333(16) 0.0207(7) Uani 1 1 d . . .
H30A H 0.5736 0.2291 0.2269 0.025 Uiso 1 1 calc R . .
H30B H 0.7429 0.1538 0.2516 0.025 Uiso 1 1 calc R . .
C31 C 0.5362(4) 0.0851(3) 0.31102(17) 0.0239(7) Uani 1 1 d . . .
H31A H 0.5886 -0.0048 0.3276 0.029 Uiso 1 1 calc R . .
H31B H 0.4198 0.0747 0.3039 0.029 Uiso 1 1 calc R . .
S32 S 0.54431(10) 0.20511(8) 0.37448(4) 0.02519(19) Uani 1 1 d . . .
C33 C 0.3856(5) 0.1485(4) 0.44190(18) 0.0346(9) Uani 1 1 d . . .
H33A H 0.3939 0.0480 0.4476 0.041 Uiso 1 1 calc R . .
H33B H 0.4085 0.1791 0.4863 0.041 Uiso 1 1 calc R . .
C34 C 0.2109(5) 0.1994(3) 0.42771(19) 0.0314(8) Uani 1 1 d . . .
H34A H 0.1354 0.1696 0.4684 0.038 Uiso 1 1 calc R . .
H34B H 0.1817 0.1561 0.3878 0.038 Uiso 1 1 calc R . .
S35 S 0.17511(10) 0.38201(8) 0.40932(4) 0.02303(18) Uani 1 1 d . . .
C36 C 0.2129(5) 0.4402(4) 0.49069(18) 0.0329(8) Uani 1 1 d . . .
H36A H 0.1981 0.5396 0.4871 0.049 Uiso 1 1 calc R . .
H36B H 0.3262 0.4097 0.5011 0.049 Uiso 1 1 calc R . .
H36C H 0.1348 0.4026 0.5278 0.049 Uiso 1 1 calc R . .
P P 1.00840(11) 0.88208(9) 0.35739(5) 0.0292(2) Uani 1 1 d U . .
F1 F 1.1855(9) 0.9247(9) 0.3271(3) 0.0469(15) Uani 0.775(12) 1 d PU A 1
F2 F 0.9663(8) 0.8468(4) 0.2862(3) 0.0543(14) Uani 0.775(12) 1 d PU A 1
F3 F 0.8313(4) 0.8395(3) 0.3929(3) 0.0457(14) Uani 0.775(12) 1 d PU A 1
F4 F 1.0513(7) 0.9133(4) 0.4336(2) 0.0470(12) Uani 0.775(12) 1 d PU A 1
F1A F 1.189(3) 0.927(3) 0.3504(17) 0.070(6) Uani 0.225(12) 1 d PU A 2
F2A F 1.063(3) 0.8679(16) 0.2674(8) 0.068(5) Uani 0.225(12) 1 d PU A 2
F3A F 0.8351(16) 0.8444(12) 0.3358(15) 0.073(7) Uani 0.225(12) 1 d PU A 2
F4A F 0.958(3) 0.913(2) 0.4238(8) 0.080(6) Uani 0.225(12) 1 d PU A 2
F5 F 0.9360(3) 1.0366(2) 0.33918(15) 0.0521(7) Uani 1 1 d U A .
F6 F 1.0819(3) 0.72755(19) 0.37377(11) 0.0372(5) Uani 1 1 d U A .
O O 0.1082(4) 0.2413(3) 0.24703(17) 0.0461(7) Uani 1 1 d D . .
H2O H 0.066(7) 0.179(4) 0.274(2) 0.085(19) Uiso 1 1 d D . .
H1O H 0.190(5) 0.199(5) 0.226(3) 0.09(2) Uiso 1 1 d 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
Cu 0.0177(2) 0.0220(2) 0.0167(2) -0.00385(15) 0.00003(15) -0.00009(15)
N1 0.0145(12) 0.0225(13) 0.0176(15) -0.0045(11) 0.0020(10) 0.0014(11)
C2 0.0129(14) 0.0257(16) 0.0153(17) -0.0029(13) 0.0032(12) 0.0049(12)
N3 0.0140(12) 0.0243(14) 0.0154(14) -0.0060(11) 0.0016(10) 0.0039(11)
C4 0.0195(15) 0.0185(15) 0.0122(17) 0.0008(12) -0.0019(12) 0.0001(12)
C5 0.0137(14) 0.0167(14) 0.0126(16) -0.0031(11) -0.0003(12) 0.0029(11)
C6 0.0127(14) 0.0192(15) 0.0145(17) 0.0001(12) -0.0009(12) 0.0029(12)
N6 0.0110(13) 0.0221(14) 0.0256(17) -0.0103(12) 0.0016(12) 0.0021(12)
N7 0.0135(12) 0.0191(13) 0.0155(14) -0.0023(10) -0.0011(10) 0.0029(10)
C8 0.0163(15) 0.0222(16) 0.0172(18) 0.0003(13) -0.0031(13) 0.0016(12)
N9 0.0166(13) 0.0202(13) 0.0146(14) -0.0052(10) -0.0008(10) 0.0022(10)
C10 0.0207(16) 0.0194(15) 0.0206(18) -0.0084(13) -0.0029(13) 0.0042(13)
C11 0.0150(15) 0.0259(16) 0.0171(18) -0.0081(13) 0.0011(12) 0.0034(13)
S12 0.0154(4) 0.0201(4) 0.0159(4) -0.0045(3) 0.0004(3) 0.0019(3)
C13 0.0198(16) 0.0229(16) 0.026(2) 0.0015(14) 0.0027(14) -0.0020(13)
C14 0.0233(17) 0.0227(17) 0.033(2) -0.0065(14) 0.0029(15) -0.0011(14)
S15 0.0201(4) 0.0312(4) 0.0244(5) -0.0136(4) 0.0009(3) -0.0038(3)
C16 0.0198(17) 0.044(2) 0.043(2) -0.0160(18) -0.0046(16) -0.0009(16)
N21 0.0158(13) 0.0208(13) 0.0204(15) -0.0034(11) -0.0002(11) 0.0007(11)
C22 0.0168(15) 0.0204(16) 0.0233(19) -0.0001(13) 0.0014(13) 0.0041(13)
N23 0.0179(13) 0.0190(13) 0.0213(15) -0.0043(11) -0.0012(11) 0.0034(11)
C24 0.0170(15) 0.0145(14) 0.0157(17) -0.0006(12) 0.0003(12) -0.0008(12)
C25 0.0157(15) 0.0178(15) 0.0172(17) -0.0010(12) 0.0015(12) -0.0014(12)
C26 0.0133(14) 0.0199(15) 0.0156(17) 0.0017(12) 0.0010(12) -0.0015(12)
N26 0.0138(14) 0.0250(15) 0.0249(17) -0.0111(12) -0.0009(12) 0.0027(12)
N27 0.0130(12) 0.0250(14) 0.0214(15) -0.0051(11) -0.0009(11) 0.0015(11)
C28 0.0138(15) 0.0241(16) 0.0213(18) -0.0045(13) -0.0009(13) 0.0018(12)
N29 0.0181(13) 0.0195(13) 0.0169(15) -0.0048(10) -0.0012(11) -0.0013(10)
C30 0.0221(16) 0.0227(16) 0.0184(18) -0.0087(13) 0.0000(13) -0.0014(13)
C31 0.0282(18) 0.0229(16) 0.0203(19) -0.0065(13) 0.0020(14) 0.0005(14)
S32 0.0270(4) 0.0276(4) 0.0205(5) -0.0074(3) -0.0042(3) 0.0081(3)
C33 0.055(2) 0.0267(18) 0.017(2) 0.0011(14) 0.0049(17) 0.0052(17)
C34 0.042(2) 0.0274(18) 0.024(2) -0.0067(15) 0.0090(16) -0.0061(16)
S35 0.0198(4) 0.0296(4) 0.0193(5) -0.0053(3) 0.0021(3) -0.0009(3)
C36 0.037(2) 0.039(2) 0.024(2) -0.0134(16) 0.0009(16) 0.0014(17)
P 0.0251(5) 0.0218(4) 0.0404(6) -0.0072(4) 0.0024(4) -0.0015(4)
F1 0.030(2) 0.042(3) 0.058(3) 0.007(2) 0.024(2) 0.0067(18)
F2 0.095(4) 0.042(2) 0.028(3) 0.0001(17) -0.022(2) -0.001(2)
F3 0.0296(16) 0.0383(17) 0.067(4) -0.0008(17) 0.0078(17) -0.0105(13)
F4 0.065(3) 0.045(2) 0.037(2) -0.0198(15) -0.0032(18) -0.014(2)
F1A 0.029(6) 0.018(7) 0.17(2) -0.021(13) -0.024(10) -0.009(5)
F2A 0.123(15) 0.032(7) 0.035(5) 0.010(5) 0.008(8) 0.030(8)
F3A 0.039(6) 0.039(6) 0.15(2) 0.003(8) -0.035(8) -0.016(5)
F4A 0.110(15) 0.099(11) 0.022(6) -0.018(5) 0.011(8) 0.038(12)
F5 0.0315(12) 0.0259(11) 0.096(2) -0.0054(12) 0.0002(13) 0.0057(9)
F6 0.0493(13) 0.0234(10) 0.0376(13) -0.0009(9) -0.0048(10) 0.0012(9)
O 0.056(2) 0.0316(15) 0.045(2) -0.0064(14) 0.0162(16) 0.0104(14)

_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
Cu S12 2.298(2) . ?
Cu S15 2.300(2) . ?
Cu S32 2.305(3) . ?
Cu S35 2.290(2) . ?
N1 C2 1.348(4) . ?
N1 C6 1.358(4) . ?
C2 N3 1.337(4) . ?
N3 C4 1.350(4) . ?
C4 C5 1.386(4) . ?
C4 N9 1.378(4) . ?
C5 C6 1.411(4) . ?
C5 N7 1.389(4) . ?
C6 N6 1.335(4) . ?
N7 C8 1.319(4) . ?
C8 N9 1.382(4) . ?
N9 C10 1.462(4) . ?
C10 C11 1.529(5) . ?
C11 S12 1.823(3) . ?
S12 C13 1.811(4) . ?
C13 C14 1.523(5) . ?
C14 S15 1.812(4) . ?
S15 C16 1.812(4) . ?
N21 C22 1.346(4) . ?
N21 C26 1.363(4) . ?
C22 N23 1.338(4) . ?
N23 C24 1.348(4) . ?
C24 C25 1.385(4) . ?
C24 N29 1.380(4) . ?
C25 C26 1.409(4) . ?
C25 N27 1.396(4) . ?
C26 N26 1.338(4) . ?
N27 C28 1.312(4) . ?
C28 N29 1.375(4) . ?
N29 C30 1.466(4) . ?
C30 C31 1.522(5) . ?
C31 S32 1.823(4) . ?
S32 C33 1.830(4) . ?
C33 C34 1.509(5) . ?
C34 S35 1.813(4) . ?
S35 C36 1.814(4) . ?
P F1 1.581(6) . ?
P F2 1.550(4) . ?
P F3 1.610(3) . ?
P F4 1.631(4) . ?
P F1A 1.56(2) . ?
P F2A 1.784(16) . ?
P F3A 1.604(12) . ?
P F4A 1.379(14) . ?
P F5 1.608(3) . ?
P F6 1.606(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S12 Cu S15 94.09(9) . . ?
S12 Cu S32 123.94(8) . . ?
S12 Cu S35 114.36(7) . . ?
S15 Cu S32 113.47(8) . . ?
S15 Cu S35 117.89(8) . . ?
S32 Cu S35 95.02(9) . . ?
C2 N1 C6 118.9(3) . . ?
N1 C2 N3 129.5(3) . . ?
C2 N3 C4 110.0(3) . . ?
N3 C4 C5 127.2(3) . . ?
N3 C4 N9 126.8(3) . . ?
C5 C4 N9 106.0(3) . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 N7 111.0(3) . . ?
C6 C5 N7 131.5(3) . . ?
N1 C6 C5 117.0(3) . . ?
N1 C6 N6 118.5(3) . . ?
C5 C6 N6 124.5(3) . . ?
C5 N7 C8 103.6(3) . . ?
N7 C8 N9 113.8(3) . . ?
C4 N9 C8 105.5(3) . . ?
C4 N9 C10 126.8(3) . . ?
C8 N9 C10 127.6(3) . . ?
N9 C10 C11 112.0(3) . . ?
C10 C11 S12 113.2(2) . . ?
Cu S12 C11 104.84(13) . . ?
Cu S12 C13 99.44(14) . . ?
C11 S12 C13 102.45(17) . . ?
S12 C13 C14 115.0(2) . . ?
C13 C14 S15 114.5(2) . . ?
Cu S15 C14 97.78(13) . . ?
Cu S15 C16 103.15(14) . . ?
C14 S15 C16 101.09(19) . . ?
C22 N21 C26 118.8(3) . . ?
N21 C22 N23 129.2(3) . . ?
C22 N23 C24 110.2(3) . . ?
N23 C24 C25 127.5(3) . . ?
N23 C24 N29 126.6(3) . . ?
C25 C24 N29 105.9(3) . . ?
C24 C25 C26 117.0(3) . . ?
C24 C25 N27 110.9(3) . . ?
C26 C25 N27 132.0(3) . . ?
N21 C26 C25 117.3(3) . . ?
N21 C26 N26 117.9(3) . . ?
C25 C26 N26 124.8(3) . . ?
C25 N27 C28 103.2(3) . . ?
N27 C28 N29 114.6(3) . . ?
C24 N29 C28 105.3(3) . . ?
C24 N29 C30 126.4(3) . . ?
C28 N29 C30 128.2(3) . . ?
N29 C30 C31 111.8(3) . . ?
C30 C31 S32 108.1(2) . . ?
Cu S32 C31 110.13(13) . . ?
Cu S32 C33 98.20(15) . . ?
C31 S32 C33 101.53(18) . . ?
S32 C33 C34 114.5(3) . . ?
C33 C34 S35 115.1(3) . . ?
Cu S35 C34 96.59(15) . . ?
Cu S35 C36 105.17(14) . . ?
C34 S35 C36 101.67(19) . . ?
F1 P F2 92.6(3) . . ?
F1 P F3 176.5(3) . . ?
F1 P F4 88.6(3) . . ?
F1 P F5 88.7(4) . . ?
F1 P F6 90.7(4) . . ?
F2 P F3 90.9(2) . . ?
F2 P F4 177.8(2) . . ?
F2 P F5 90.0(2) . . ?
F2 P F6 88.9(2) . . ?
F3 P F4 87.9(2) . . ?
F3 P F5 91.80(18) . . ?
F3 P F6 88.87(17) . . ?
F4 P F5 91.9(2) . . ?
F4 P F6 89.2(2) . . ?
F1A P F2A 80.4(11) . . ?
F1A P F3A 160.0(12) . . ?
F1A P F4A 99.6(13) . . ?
F1A P F5 90.8(11) . . ?
F1A P F6 88.9(11) . . ?
F2A P F3A 80.2(9) . . ?
F2A P F4A 171.3(9) . . ?
F2A P F5 89.7(5) . . ?
F2A P F6 89.0(5) . . ?
F3A P F4A 98.9(11) . . ?
F3A P F5 84.5(5) . . ?
F3A P F6 95.3(5) . . ?
F4A P F5 81.5(8) . . ?
F4A P F6 99.7(8) . . ?
F5 P F6 178.72(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A N27 0.75(4) 2.33(4) 3.047(5) 162(3) 2_655
N6 H6B N21 0.86(4) 2.15(4) 2.987(4) 164(3) 2
N26 H26A N7 0.74(4) 2.28(4) 2.987(5) 161(4) 2_655
N26 H26B N1 0.90(4) 2.10(4) 3.001(4) 172(3) 2
O H1O N23 0.849(19) 2.06(2) 2.890(5) 167(6) .

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        25.61
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.110

#===END