# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_cua8pf6
_database_code_depnum_ccdc_archive 'CCDC 912609'
#TrackingRef 'cua8pf6.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
catena-poly[diaquabis-\m-{N, N'-bis(3-pyridyl)ethanediamido}
copper (II) hexaflurophosphate]
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Cu N8 O6, 2(F6 P)'
_chemical_formula_sum            'C28 H32 Cu F12 N8 O6 P2'
_chemical_formula_weight         930.10
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'
Cu Cu 0.3201 1.2651 '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'
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'
P P 0.1023 0.0942 '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'
_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                   8.8145(3)
_cell_length_b                   9.5878(3)
_cell_length_c                   11.3029(3)
_cell_angle_alpha                82.786(2)
_cell_angle_beta                 70.994(3)
_cell_angle_gamma                86.460(2)
_cell_volume                     895.78(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13157
_cell_measurement_theta_min      3.5128
_cell_measurement_theta_max      29.0553
_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             471
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_min  0.91131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.1049
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21349
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3515
_reflns_number_gt                3215
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction,2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  PLATON(Spek,2009)
_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^)+(0.0569P)^2^+0.8847P] 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       ?
_refine_ls_number_reflns         3515
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.5000 0.0000 0.5000 0.02037(13) Uani 1 2 d S . .
O4 O 0.3247(2) 0.1491(2) 0.20839(17) 0.0370(4) Uani 1 1 d . . .
O8 O 0.4830(2) 0.29111(17) -0.25288(16) 0.0329(4) Uani 1 1 d . . .
O17 O -0.4419(2) -0.0181(2) 0.27728(17) 0.0270(4) Uani 1 1 d . . .
N3 N 0.0834(2) 0.1529(2) 0.17847(19) 0.0280(4) Uani 1 1 d . . .
N7 N 0.4550(3) 0.5167(2) -0.2113(2) 0.0306(5) Uani 1 1 d . . .
N21 N -0.2657(2) 0.07058(19) 0.45585(18) 0.0222(4) Uani 1 1 d . . .
N27 N 0.5721(2) 0.79721(19) -0.46942(17) 0.0208(4) Uani 1 1 d . . .
C1 C 0.3213(3) 0.1816(2) -0.0040(2) 0.0255(5) Uani 1 1 d . . .
H1A H 0.2553 0.1425 -0.0451 0.031 Uiso 1 1 calc R . .
H1B H 0.4266 0.1362 -0.0292 0.031 Uiso 1 1 calc R . .
C2 C 0.2456(3) 0.1572(2) 0.1370(2) 0.0233(5) Uani 1 1 d . . .
C5 C 0.3357(3) 0.3397(2) -0.0417(2) 0.0297(5) Uani 1 1 d . . .
H5A H 0.2289 0.3817 -0.0255 0.036 Uiso 1 1 calc R . .
H5B H 0.3866 0.3793 0.0103 0.036 Uiso 1 1 calc R . .
C6 C 0.4310(3) 0.3770(2) -0.1781(2) 0.0233(5) Uani 1 1 d . . .
C19 C -0.0142(3) 0.1431(2) 0.3051(2) 0.0231(5) Uani 1 1 d . . .
C20 C -0.1616(3) 0.0805(2) 0.3379(2) 0.0230(5) Uani 1 1 d . . .
H20 H -0.1899 0.0436 0.2759 0.028 Uiso 1 1 calc R . .
C22 C -0.2211(3) 0.1201(3) 0.5448(2) 0.0281(5) Uani 1 1 d . . .
H22 H -0.2905 0.1110 0.6272 0.034 Uiso 1 1 calc R . .
C23 C -0.0767(3) 0.1839(3) 0.5189(2) 0.0332(6) Uani 1 1 d . . .
H23 H -0.0502 0.2177 0.5830 0.040 Uiso 1 1 calc R . .
C24 C 0.0288(3) 0.1976(3) 0.3976(2) 0.0313(5) Uani 1 1 d . . .
H24 H 0.1261 0.2421 0.3783 0.038 Uiso 1 1 calc R . .
C25 C 0.5388(3) 0.5823(2) -0.3315(2) 0.0233(5) Uani 1 1 d . . .
C26 C 0.4979(3) 0.7207(2) -0.3605(2) 0.0223(4) Uani 1 1 d . . .
H26 H 0.4144 0.7630 -0.3012 0.027 Uiso 1 1 calc R . .
C28 C 0.6909(3) 0.7348(2) -0.5554(2) 0.0246(5) Uani 1 1 d . . .
H28 H 0.7433 0.7864 -0.6317 0.029 Uiso 1 1 calc R . .
C29 C 0.7374(3) 0.5971(3) -0.5340(2) 0.0306(5) Uani 1 1 d . . .
H29 H 0.8195 0.5568 -0.5958 0.037 Uiso 1 1 calc R . .
C30 C 0.6623(3) 0.5182(2) -0.4208(2) 0.0316(5) Uani 1 1 d . . .
H30 H 0.6934 0.4252 -0.4048 0.038 Uiso 1 1 calc R . .
P1 P 0.14664(9) 0.73958(8) 0.08569(7) 0.0392(2) Uani 1 1 d . . .
F1 F 0.2353(4) 0.8426(3) 0.1387(4) 0.0875(12) Uani 0.852(5) 1 d P A 1
F2 F 0.1161(6) 0.8668(4) -0.0051(4) 0.1145(17) Uani 0.852(5) 1 d P A 1
F3 F -0.0175(5) 0.7784(7) 0.1805(5) 0.160(2) Uani 0.852(5) 1 d P A 1
F4 F 0.0677(5) 0.6410(4) 0.0235(6) 0.1154(17) Uani 0.852(5) 1 d P A 1
F5 F 0.1607(9) 0.6181(5) 0.1881(6) 0.168(3) Uani 0.852(5) 1 d P A 1
F6 F 0.3130(4) 0.6902(6) 0.0039(5) 0.149(2) Uani 0.852(5) 1 d P A 1
F2A F 0.208(3) 0.725(2) -0.064(2) 0.103(7) Uiso 0.148(5) 1 d P A 2
F4A F 0.276(3) 0.846(3) 0.020(3) 0.124(9) Uiso 0.148(5) 1 d P A 2
F3A F 0.2473(15) 0.6225(13) 0.1163(13) 0.036(3) Uiso 0.148(5) 1 d P A 2
F6A F 0.014(2) 0.8406(19) 0.079(2) 0.069(5) Uiso 0.148(5) 1 d P A 2
F5A F 0.127(3) 0.779(3) 0.204(2) 0.112(8) Uiso 0.148(5) 1 d P A 2
F1A F 0.024(4) 0.636(4) 0.117(3) 0.141(12) Uiso 0.148(5) 1 d P A 2
H7 H 0.407(3) 0.566(3) -0.162(3) 0.026(7) Uiso 1 1 d . . .
H171 H -0.443(4) -0.092(4) 0.256(3) 0.035(8) Uiso 1 1 d . . .
H172 H -0.490(4) 0.032(4) 0.239(3) 0.038(9) Uiso 1 1 d . . .
H3 H 0.039(4) 0.151(3) 0.127(3) 0.037(8) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0176(2) 0.0151(2) 0.0243(2) 0.00384(14) -0.00305(15) -0.00187(13)
O4 0.0243(9) 0.0568(12) 0.0295(9) -0.0001(8) -0.0099(7) 0.0008(8)
O8 0.0474(11) 0.0201(8) 0.0261(9) -0.0012(7) -0.0040(8) -0.0067(7)
O17 0.0319(9) 0.0221(9) 0.0292(9) -0.0036(7) -0.0124(7) -0.0018(7)
N3 0.0233(10) 0.0411(12) 0.0190(10) 0.0002(8) -0.0063(8) -0.0072(8)
N7 0.0434(12) 0.0167(9) 0.0232(10) -0.0008(8) -0.0001(9) 0.0020(9)
N21 0.0196(9) 0.0197(9) 0.0236(9) 0.0029(7) -0.0035(7) -0.0021(7)
N27 0.0216(9) 0.0179(9) 0.0215(9) 0.0007(7) -0.0056(7) -0.0029(7)
C1 0.0263(12) 0.0235(11) 0.0215(11) 0.0022(9) -0.0019(9) -0.0035(9)
C2 0.0224(11) 0.0199(10) 0.0247(11) 0.0021(9) -0.0047(9) -0.0035(8)
C5 0.0350(13) 0.0230(12) 0.0246(12) 0.0014(9) -0.0021(10) -0.0014(10)
C6 0.0252(11) 0.0209(11) 0.0233(11) 0.0012(9) -0.0083(9) -0.0012(9)
C19 0.0206(11) 0.0258(11) 0.0207(11) 0.0008(9) -0.0047(9) -0.0023(9)
C20 0.0219(11) 0.0234(11) 0.0234(11) -0.0009(9) -0.0073(9) -0.0015(8)
C22 0.0263(12) 0.0322(12) 0.0223(11) -0.0024(9) -0.0033(9) -0.0003(10)
C23 0.0299(13) 0.0440(15) 0.0270(12) -0.0109(11) -0.0077(10) -0.0042(11)
C24 0.0229(12) 0.0405(14) 0.0301(13) -0.0072(11) -0.0053(10) -0.0092(10)
C25 0.0280(12) 0.0174(10) 0.0226(11) 0.0011(8) -0.0065(9) -0.0020(9)
C26 0.0231(11) 0.0191(10) 0.0229(11) -0.0021(8) -0.0049(9) -0.0005(8)
C28 0.0248(11) 0.0248(11) 0.0213(11) 0.0013(9) -0.0044(9) -0.0038(9)
C29 0.0302(12) 0.0263(12) 0.0283(12) -0.0038(10) -0.0002(10) 0.0025(10)
C30 0.0364(14) 0.0182(11) 0.0342(13) 0.0001(9) -0.0050(11) 0.0033(10)
P1 0.0356(4) 0.0448(4) 0.0396(4) -0.0113(3) -0.0141(3) 0.0061(3)
F1 0.105(3) 0.0666(18) 0.129(3) -0.0464(19) -0.079(2) 0.0143(17)
F2 0.186(5) 0.083(2) 0.109(3) 0.035(2) -0.107(3) -0.031(2)
F3 0.076(3) 0.234(6) 0.121(4) -0.048(4) 0.042(2) 0.014(3)
F4 0.119(3) 0.088(2) 0.194(5) -0.053(3) -0.110(4) -0.003(2)
F5 0.227(7) 0.132(4) 0.163(5) 0.086(4) -0.117(5) -0.043(4)
F6 0.0453(17) 0.214(5) 0.197(5) -0.164(4) -0.005(2) 0.020(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N27 2.0310(18) 1_446 ?
Cu1 N27 2.0310(18) 2_565 ?
Cu1 N21 2.0952(18) . ?
Cu1 N21 2.0952(18) 2_456 ?
Cu1 O17 2.4267(18) 2_456 ?
Cu1 O17 2.4267(18) . ?
O4 C2 1.219(3) . ?
O8 C6 1.216(3) . ?
O17 H171 0.78(3) . ?
O17 H172 0.79(3) . ?
N3 C2 1.353(3) . ?
N3 C19 1.405(3) . ?
N3 H3 0.80(3) . ?
N7 C6 1.356(3) . ?
N7 C25 1.406(3) . ?
N7 H7 0.78(3) . ?
N21 C22 1.338(3) . ?
N21 C20 1.346(3) . ?
N27 C26 1.338(3) . ?
N27 C28 1.343(3) . ?
N27 Cu1 2.0310(18) 1_664 ?
C1 C2 1.508(3) . ?
C1 C5 1.523(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C5 C6 1.505(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C19 C20 1.383(3) . ?
C19 C24 1.388(3) . ?
C20 H20 0.9300 . ?
C22 C23 1.374(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.381(3) . ?
C25 C30 1.392(3) . ?
C26 H26 0.9300 . ?
C28 C29 1.374(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
P1 F5A 1.39(2) . ?
P1 F1A 1.44(3) . ?
P1 F3A 1.465(12) . ?
P1 F6A 1.487(17) . ?
P1 F4A 1.52(3) . ?
P1 F6 1.539(3) . ?
P1 F3 1.551(3) . ?
P1 F2 1.561(3) . ?
P1 F4 1.562(3) . ?
P1 F5 1.565(4) . ?
P1 F1 1.579(3) . ?
P1 F2A 1.62(2) . ?
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
N27 Cu1 N27 180.00(11) 1_446 2_565 ?
N27 Cu1 N21 91.58(7) 1_446 . ?
N27 Cu1 N21 88.42(7) 2_565 . ?
N27 Cu1 N21 88.42(7) 1_446 2_456 ?
N27 Cu1 N21 91.58(7) 2_565 2_456 ?
N21 Cu1 N21 180.0 . 2_456 ?
N27 Cu1 O17 88.47(7) 1_446 2_456 ?
N27 Cu1 O17 91.53(7) 2_565 2_456 ?
N21 Cu1 O17 92.43(7) . 2_456 ?
N21 Cu1 O17 87.57(7) 2_456 2_456 ?
N27 Cu1 O17 91.53(7) 1_446 . ?
N27 Cu1 O17 88.47(7) 2_565 . ?
N21 Cu1 O17 87.57(7) . . ?
N21 Cu1 O17 92.43(7) 2_456 . ?
O17 Cu1 O17 180.0 2_456 . ?
Cu1 O17 H171 119(2) . . ?
Cu1 O17 H172 119(2) . . ?
H171 O17 H172 105(3) . . ?
C2 N3 C19 125.5(2) . . ?
C2 N3 H3 118(2) . . ?
C19 N3 H3 117(2) . . ?
C6 N7 C25 126.6(2) . . ?
C6 N7 H7 116(2) . . ?
C25 N7 H7 116(2) . . ?
C22 N21 C20 117.9(2) . . ?
C22 N21 Cu1 119.39(15) . . ?
C20 N21 Cu1 122.37(16) . . ?
C26 N27 C28 117.91(19) . . ?
C26 N27 Cu1 119.42(15) . 1_664 ?
C28 N27 Cu1 122.66(15) . 1_664 ?
C2 C1 C5 107.97(19) . . ?
C2 C1 H1A 110.1 . . ?
C5 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
C5 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
O4 C2 N3 122.6(2) . . ?
O4 C2 C1 122.2(2) . . ?
N3 C2 C1 115.1(2) . . ?
C6 C5 C1 113.0(2) . . ?
C6 C5 H5A 109.0 . . ?
C1 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C1 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
O8 C6 N7 122.2(2) . . ?
O8 C6 C5 123.9(2) . . ?
N7 C6 C5 113.9(2) . . ?
C20 C19 C24 118.8(2) . . ?
C20 C19 N3 118.3(2) . . ?
C24 C19 N3 122.8(2) . . ?
N21 C20 C19 122.7(2) . . ?
N21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N21 C22 C23 122.4(2) . . ?
N21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 118.2(2) . . ?
C23 C24 H24 120.9 . . ?
C19 C24 H24 120.9 . . ?
C26 C25 C30 118.4(2) . . ?
C26 C25 N7 117.2(2) . . ?
C30 C25 N7 124.3(2) . . ?
N27 C26 C25 123.4(2) . . ?
N27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N27 C28 C29 122.1(2) . . ?
N27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 118.0(2) . . ?
C29 C30 H30 121.0 . . ?
C25 C30 H30 121.0 . . ?
F5A P1 F1A 100.6(19) . . ?
F5A P1 F3A 86.8(12) . . ?
F1A P1 F3A 85.1(15) . . ?
F5A P1 F6A 87.6(13) . . ?
F1A P1 F6A 83.8(16) . . ?
F3A P1 F6A 166.4(10) . . ?
F5A P1 F4A 93.1(16) . . ?
F1A P1 F4A 166.0(18) . . ?
F3A P1 F4A 99.0(11) . . ?
F6A P1 F4A 93.7(12) . . ?
F5A P1 F6 119.8(12) . . ?
F1A P1 F6 114.3(15) . . ?
F6A P1 F6 140.9(9) . . ?
F4A P1 F6 60.1(10) . . ?
F5A P1 F3 55.8(11) . . ?
F1A P1 F3 64.0(14) . . ?
F3A P1 F3 121.8(6) . . ?
F4A P1 F3 123.0(11) . . ?
F6 P1 F3 173.6(3) . . ?
F5A P1 F2 111.4(11) . . ?
F1A P1 F2 111.7(14) . . ?
F3A P1 F2 151.3(6) . . ?
F6 P1 F2 99.5(3) . . ?
F3 P1 F2 86.8(3) . . ?
F5A P1 F4 139.0(13) . . ?
F3A P1 F4 90.7(5) . . ?
F6A P1 F4 85.5(7) . . ?
F4A P1 F4 127.7(11) . . ?
F6 P1 F4 89.1(2) . . ?
F3 P1 F4 92.4(3) . . ?
F2 P1 F4 89.4(2) . . ?
F6A P1 F5 132.1(9) . . ?
F4A P1 F5 123.8(11) . . ?
F6 P1 F5 86.8(4) . . ?
F3 P1 F5 86.9(4) . . ?
F2 P1 F5 173.7(3) . . ?
F4 P1 F5 91.9(3) . . ?
F5A P1 F1 45.2(12) . . ?
F1A P1 F1 145.7(15) . . ?
F3A P1 F1 89.7(5) . . ?
F6A P1 F1 95.1(7) . . ?
F6 P1 F1 87.84(19) . . ?
F3 P1 F1 90.9(3) . . ?
F2 P1 F1 88.30(19) . . ?
F4 P1 F1 175.8(3) . . ?
F5 P1 F1 90.8(3) . . ?
F5A P1 F2A 164.3(15) . . ?
F1A P1 F2A 95.1(17) . . ?
F3A P1 F2A 94.6(9) . . ?
F6A P1 F2A 94.1(11) . . ?
F3 P1 F2A 133.6(9) . . ?
F5 P1 F2A 123.7(8) . . ?
F1 P1 F2A 119.1(9) . . ?
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
N27 Cu1 N21 C22 -97.06(17) 1_446 . . . ?
N27 Cu1 N21 C22 82.94(17) 2_565 . . . ?
O17 Cu1 N21 C22 -8.52(18) 2_456 . . . ?
O17 Cu1 N21 C22 171.48(18) . . . . ?
N27 Cu1 N21 C20 89.28(17) 1_446 . . . ?
N27 Cu1 N21 C20 -90.72(17) 2_565 . . . ?
O17 Cu1 N21 C20 177.82(17) 2_456 . . . ?
O17 Cu1 N21 C20 -2.18(17) . . . . ?
C19 N3 C2 O4 2.0(4) . . . . ?
C19 N3 C2 C1 -174.4(2) . . . . ?
C5 C1 C2 O4 -86.5(3) . . . . ?
C5 C1 C2 N3 89.9(2) . . . . ?
C2 C1 C5 C6 171.8(2) . . . . ?
C25 N7 C6 O8 0.4(4) . . . . ?
C25 N7 C6 C5 -179.8(2) . . . . ?
C1 C5 C6 O8 4.3(3) . . . . ?
C1 C5 C6 N7 -175.5(2) . . . . ?
C2 N3 C19 C20 -152.4(2) . . . . ?
C2 N3 C19 C24 29.8(4) . . . . ?
C22 N21 C20 C19 -2.0(3) . . . . ?
Cu1 N21 C20 C19 171.71(16) . . . . ?
C24 C19 C20 N21 0.3(3) . . . . ?
N3 C19 C20 N21 -177.7(2) . . . . ?
C20 N21 C22 C23 2.1(3) . . . . ?
Cu1 N21 C22 C23 -171.79(19) . . . . ?
N21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
N3 C19 C24 C23 179.2(2) . . . . ?
C6 N7 C25 C26 154.4(2) . . . . ?
C6 N7 C25 C30 -27.6(4) . . . . ?
C28 N27 C26 C25 1.0(3) . . . . ?
Cu1 N27 C26 C25 -179.95(17) 1_664 . . . ?
C30 C25 C26 N27 -0.8(4) . . . . ?
N7 C25 C26 N27 177.3(2) . . . . ?
C26 N27 C28 C29 -0.3(3) . . . . ?
Cu1 N27 C28 C29 -179.34(18) 1_664 . . . ?
N27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C25 0.7(4) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
N7 C25 C30 C29 -178.1(2) . . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.069