# 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

_publ_contact_author_name        'Vieri Fusi'
_publ_contact_author_email       VIERI@UNIURB.IT

_publ_section_title              
;
A new versatile solvatochromic amine-macrocycle. From
metal ions to cell sensing in solution and in the solid state
;
loop_
_publ_author_name
'Vieri Fusi'
'Gianluca Ambrosi'
'Samuele Ciattini'
'Mauro Formica'
'Luca Giorgi'
'Eleonora Macedi'
;
M.Micheloni
;
'Paola Paoli'
'Patrizia Rossi'
'Giovanni Zappia'

# Attachment '1-2_new.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 739381'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H25 Cl2 Cu N7 O7'
_chemical_formula_weight         561.87

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'
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           monoclinic
_symmetry_space_group_name_H-M   P21/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                   11.573(3)
_cell_length_b                   13.326(4)
_cell_length_c                   14.419(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.07(2)
_cell_angle_gamma                90.00
_cell_volume                     2223.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    755
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      26.25

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale green'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur3 4 circles diffractometer'
_diffrn_measurement_method       'intensity from \w scans'
_diffrn_detector_area_resol_mean 16.4547
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6673
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_sigmaI/netI    0.3919
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         26.18
_reflns_number_total             3085
_reflns_number_gt                977
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'

_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^)+(0.0001P)^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    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3085
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2299
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_restrained_S_all      0.865
_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
Cu1 Cu 0.86723(10) 0.23927(11) 0.34191(10) 0.0328(5) Uani 1 1 d . . .
Cl1 Cl 0.8939(2) 0.3171(2) 0.1913(2) 0.0433(10) Uani 1 1 d . . .
O1 O 0.3680(7) 0.0258(7) 0.3660(7) 0.062(3) Uani 1 1 d . . .
O2 O 0.3134(9) 0.3096(8) 0.0901(8) 0.075(4) Uani 1 1 d . . .
O3 O 0.2198(7) 0.1883(7) 0.1523(6) 0.065(3) Uani 1 1 d . . .
N1 N 0.7951(8) 0.3486(7) 0.4235(7) 0.031(3) Uani 1 1 d . . .
N2 N 1.0210(6) 0.2834(8) 0.3985(7) 0.037(3) Uani 1 1 d . . .
H2 H 1.0680 0.3053 0.3521 0.045 Uiso 1 1 calc R . .
N3 N 0.9433(7) 0.1018(6) 0.3324(6) 0.021(3) Uani 1 1 d . . .
N4 N 0.7119(8) 0.1589(7) 0.3649(7) 0.033(3) Uani 1 1 d . . .
N5 N 0.4828(9) 0.0492(8) 0.3854(8) 0.050(3) Uani 1 1 d . . .
N6 N 0.3204(9) 0.0794(10) 0.2940(9) 0.060(4) Uani 1 1 d . . .
N7 N 0.3078(10) 0.2399(10) 0.1391(9) 0.048(4) Uani 1 1 d . . .
C1 C 0.8809(9) 0.3594(8) 0.4997(8) 0.035(4) Uani 1 1 d . . .
H1A H 0.8624 0.4187 0.5358 0.042 Uiso 1 1 calc R . .
H1B H 0.8755 0.3017 0.5405 0.042 Uiso 1 1 calc R . .
C2 C 1.0008(10) 0.3680(9) 0.4645(9) 0.043(4) Uani 1 1 d . . .
H2A H 1.0552 0.3643 0.5156 0.052 Uiso 1 1 calc R . .
H2B H 1.0113 0.4317 0.4332 0.052 Uiso 1 1 calc R . .
C3 C 1.0707(9) 0.1914(11) 0.4381(9) 0.051(4) Uani 1 1 d . . .
H3A H 1.0282 0.1713 0.4930 0.061 Uiso 1 1 calc R . .
H3B H 1.1509 0.2020 0.4549 0.061 Uiso 1 1 calc R . .
C4 C 1.0611(9) 0.1113(10) 0.3630(9) 0.043(4) Uani 1 1 d . . .
H4A H 1.1098 0.1293 0.3109 0.052 Uiso 1 1 calc R . .
H4B H 1.0877 0.0475 0.3873 0.052 Uiso 1 1 calc R . .
C5 C 0.8734(8) 0.0365(8) 0.3927(8) 0.039(4) Uani 1 1 d . . .
H5A H 0.8855 0.0549 0.4571 0.047 Uiso 1 1 calc R . .
H5B H 0.8973 -0.0328 0.3848 0.047 Uiso 1 1 calc R . .
C6 C 0.7457(9) 0.0469(9) 0.3685(8) 0.042(4) Uani 1 1 d . . .
H6A H 0.6993 0.0127 0.4147 0.050 Uiso 1 1 calc R . .
H6B H 0.7308 0.0160 0.3088 0.050 Uiso 1 1 calc R . .
C7 C 0.6869(9) 0.1974(9) 0.4636(8) 0.035(4) Uani 1 1 d . . .
H7A H 0.6134 0.1718 0.4854 0.042 Uiso 1 1 calc R . .
H7B H 0.7469 0.1756 0.5060 0.042 Uiso 1 1 calc R . .
C8 C 0.6839(10) 0.3095(9) 0.4586(9) 0.046(4) Uani 1 1 d . . .
H8A H 0.6218 0.3305 0.4178 0.055 Uiso 1 1 calc R . .
H8B H 0.6689 0.3368 0.5198 0.055 Uiso 1 1 calc R . .
C9 C 0.7697(9) 0.4450(8) 0.3776(8) 0.045(4) Uani 1 1 d . . .
H9A H 0.8399 0.4730 0.3532 0.068 Uiso 1 1 calc R . .
H9B H 0.7368 0.4906 0.4218 0.068 Uiso 1 1 calc R . .
H9C H 0.7160 0.4342 0.3279 0.068 Uiso 1 1 calc R . .
C10 C 0.9429(8) 0.0598(8) 0.2336(8) 0.046(4) Uani 1 1 d . . .
H10A H 0.8646 0.0524 0.2126 0.069 Uiso 1 1 calc R . .
H10B H 0.9805 -0.0044 0.2330 0.069 Uiso 1 1 calc R . .
H10C H 0.9833 0.1050 0.1932 0.069 Uiso 1 1 calc R . .
C11 C 0.6117(9) 0.1738(10) 0.3031(10) 0.034(4) Uani 1 1 d . . .
C12 C 0.6109(9) 0.2398(10) 0.2353(8) 0.034(4) Uani 1 1 d . . .
H12 H 0.6784 0.2747 0.2220 0.041 Uiso 1 1 calc R . .
C13 C 0.5093(9) 0.2600(10) 0.1810(8) 0.044(4) Uani 1 1 d . . .
H13 H 0.5127 0.3084 0.1347 0.052 Uiso 1 1 calc R . .
C14 C 0.4101(10) 0.2112(11) 0.1953(10) 0.042(4) Uani 1 1 d . . .
C15 C 0.4061(11) 0.1354(11) 0.2632(11) 0.037(4) Uani 1 1 d . . .
C16 C 0.5044(10) 0.1200(9) 0.3218(9) 0.029(4) Uani 1 1 d . . .
Cl2 Cl 1.3397(4) 0.3983(4) 0.3725(3) 0.0823(15) Uani 1 1 d . . .
O11 O 1.2551(9) 0.3515(8) 0.3061(8) 0.100(3) Uiso 1 1 d . . .
O12 O 1.3902(15) 0.3350(14) 0.4232(14) 0.229(8) Uiso 1 1 d . . .
O13 O 1.3092(14) 0.4837(14) 0.4008(11) 0.225(8) Uiso 1 1 d . . .
O14 O 1.4427(13) 0.4242(11) 0.3184(10) 0.177(5) 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 0.0325(7) 0.0326(10) 0.0331(10) -0.0017(10) 0.0038(7) 0.0001(10)
Cl1 0.0504(19) 0.049(2) 0.031(3) -0.0004(18) 0.0055(19) -0.0037(17)
O1 0.031(5) 0.094(9) 0.060(9) 0.012(6) 0.008(6) -0.017(6)
O2 0.073(7) 0.057(9) 0.094(11) -0.005(7) -0.025(7) 0.008(7)
O3 0.041(5) 0.077(8) 0.078(9) -0.019(6) -0.031(6) 0.007(5)
N1 0.043(6) 0.023(7) 0.025(8) -0.020(6) 0.010(6) -0.014(6)
N2 0.024(5) 0.048(9) 0.040(8) 0.010(7) 0.006(5) 0.004(6)
N3 0.023(5) 0.033(7) 0.006(7) -0.006(5) 0.006(5) 0.005(5)
N4 0.047(7) 0.018(7) 0.036(9) -0.003(6) 0.022(7) 0.000(6)
N5 0.042(7) 0.064(10) 0.044(9) 0.011(7) 0.002(7) -0.014(7)
N6 0.043(7) 0.079(11) 0.058(11) 0.013(8) -0.022(8) -0.011(7)
N7 0.033(7) 0.048(10) 0.062(11) -0.024(8) -0.017(8) 0.000(9)
C1 0.054(8) 0.032(9) 0.019(10) -0.012(7) -0.004(8) 0.009(7)
C2 0.050(8) 0.050(10) 0.029(10) 0.004(8) -0.015(7) -0.008(8)
C3 0.021(7) 0.075(13) 0.056(13) 0.016(10) -0.006(8) -0.011(8)
C4 0.028(8) 0.056(11) 0.045(12) -0.003(9) -0.014(8) 0.008(7)
C5 0.032(7) 0.031(9) 0.054(11) 0.010(7) 0.007(8) 0.006(7)
C6 0.048(8) 0.041(10) 0.036(11) 0.011(7) -0.001(8) 0.004(8)
C7 0.024(7) 0.066(11) 0.015(9) 0.008(8) 0.002(6) -0.014(8)
C8 0.047(9) 0.023(9) 0.067(12) -0.005(8) 0.017(8) 0.003(8)
C9 0.073(10) 0.021(9) 0.042(11) -0.003(8) 0.009(8) 0.013(8)
C10 0.029(7) 0.058(11) 0.052(12) -0.006(8) -0.003(8) 0.008(7)
C11 0.007(7) 0.050(11) 0.045(12) -0.005(8) -0.003(8) 0.001(7)
C12 0.031(7) 0.058(10) 0.014(8) -0.001(8) 0.010(7) -0.003(8)
C13 0.025(6) 0.048(10) 0.058(11) -0.017(9) -0.002(7) 0.001(8)
C14 0.019(8) 0.061(12) 0.047(12) -0.025(9) -0.009(8) 0.024(8)
C15 0.025(8) 0.048(11) 0.038(12) -0.006(9) -0.012(9) -0.016(9)
C16 0.032(8) 0.042(10) 0.015(10) -0.009(7) -0.002(8) 0.016(8)
Cl2 0.077(3) 0.077(4) 0.093(5) -0.011(3) 0.001(3) 0.027(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 N3 2.037(8) . ?
Cu1 N2 2.044(9) . ?
Cu1 N1 2.050(8) . ?
Cu1 N4 2.118(8) . ?
Cu1 Cl1 2.427(3) . ?
O1 N6 1.376(12) . ?
O1 N5 1.394(11) . ?
O2 N7 1.169(12) . ?
O3 N7 1.243(11) . ?
N1 C9 1.475(12) . ?
N1 C8 1.479(12) . ?
N1 C1 1.488(13) . ?
N2 C3 1.469(13) . ?
N2 C2 1.494(12) . ?
N3 C4 1.438(12) . ?
N3 C5 1.472(10) . ?
N3 C10 1.531(12) . ?
N4 C11 1.476(14) . ?
N4 C7 1.540(12) . ?
N4 C6 1.543(12) . ?
N5 C16 1.339(12) . ?
N6 C15 1.318(13) . ?
N7 C14 1.486(16) . ?
C1 C2 1.482(12) . ?
C3 C4 1.524(14) . ?
C5 C6 1.524(12) . ?
C7 C8 1.495(12) . ?
C11 C12 1.315(14) . ?
C11 C16 1.459(14) . ?
C12 C13 1.438(14) . ?
C13 C14 1.335(13) . ?
C14 C15 1.407(15) . ?
C15 C16 1.432(15) . ?
Cl2 O12 1.260(19) . ?
Cl2 O13 1.259(17) . ?
Cl2 O14 1.466(14) . ?
Cl2 O11 1.505(11) . ?

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
N3 Cu1 N2 84.8(4) . . ?
N3 Cu1 N1 148.6(4) . . ?
N2 Cu1 N1 85.5(4) . . ?
N3 Cu1 N4 85.5(3) . . ?
N2 Cu1 N4 145.2(4) . . ?
N1 Cu1 N4 85.7(4) . . ?
N3 Cu1 Cl1 105.6(2) . . ?
N2 Cu1 Cl1 97.1(3) . . ?
N1 Cu1 Cl1 105.2(3) . . ?
N4 Cu1 Cl1 117.7(3) . . ?
N6 O1 N5 114.6(9) . . ?
C9 N1 C8 106.7(9) . . ?
C9 N1 C1 112.3(9) . . ?
C8 N1 C1 111.2(10) . . ?
C9 N1 Cu1 116.3(7) . . ?
C8 N1 Cu1 107.5(6) . . ?
C1 N1 Cu1 102.8(6) . . ?
C3 N2 C2 116.3(11) . . ?
C3 N2 Cu1 104.8(7) . . ?
C2 N2 Cu1 109.6(6) . . ?
C4 N3 C5 113.1(9) . . ?
C4 N3 C10 108.7(8) . . ?
C5 N3 C10 109.4(8) . . ?
C4 N3 Cu1 108.0(7) . . ?
C5 N3 Cu1 104.8(5) . . ?
C10 N3 Cu1 112.9(7) . . ?
C11 N4 C7 111.4(9) . . ?
C11 N4 C6 110.4(9) . . ?
C7 N4 C6 109.8(9) . . ?
C11 N4 Cu1 120.2(7) . . ?
C7 N4 Cu1 97.8(6) . . ?
C6 N4 Cu1 106.2(6) . . ?
C16 N5 O1 101.4(10) . . ?
C15 N6 O1 104.3(11) . . ?
O2 N7 O3 125.3(14) . . ?
O2 N7 C14 119.4(13) . . ?
O3 N7 C14 115.2(12) . . ?
C2 C1 N1 112.3(10) . . ?
C1 C2 N2 107.9(9) . . ?
N2 C3 C4 106.3(11) . . ?
N3 C4 C3 110.4(9) . . ?
N3 C5 C6 110.1(9) . . ?
C5 C6 N4 109.9(9) . . ?
C8 C7 N4 107.0(9) . . ?
N1 C8 C7 110.4(10) . . ?
C12 C11 C16 117.4(13) . . ?
C12 C11 N4 123.0(11) . . ?
C16 C11 N4 119.4(12) . . ?
C11 C12 C13 122.4(12) . . ?
C14 C13 C12 121.8(13) . . ?
C13 C14 C15 119.0(14) . . ?
C13 C14 N7 118.4(14) . . ?
C15 C14 N7 122.6(13) . . ?
N6 C15 C14 131.7(15) . . ?
N6 C15 C16 108.6(13) . . ?
C14 C15 C16 119.2(12) . . ?
N5 C16 C15 110.9(12) . . ?
N5 C16 C11 129.2(14) . . ?
C15 C16 C11 119.8(13) . . ?
O12 Cl2 O13 123.2(13) . . ?
O12 Cl2 O14 95.1(9) . . ?
O13 Cl2 O14 100.8(10) . . ?
O12 Cl2 O11 113.2(11) . . ?
O13 Cl2 O11 113.5(9) . . ?
O14 Cl2 O11 106.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.692
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.767
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.099

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 739382'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H27 Cl Cu F6 N7 O4 P'
_chemical_formula_weight         625.41

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'
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'
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           monoclinic
_symmetry_space_group_name_H-M   P21/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                   13.0142(4)
_cell_length_b                   15.3286(4)
_cell_length_c                   13.8234(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.449(4)
_cell_angle_gamma                90.00
_cell_volume                     2447.17(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.32

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale green'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphi7e
_diffrn_measurement_device_type  'Xcalibur3 4 circles diffractometer'
_diffrn_measurement_method       'intensity from \w scans'
_diffrn_detector_area_resol_mean 16.4547
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9083
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         26.08
_reflns_number_total             4253
_reflns_number_gt                2780
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'

_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^)+(0.1053P)^2^+1.7727P] 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    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4253
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2432
_refine_ls_wR_factor_gt          0.1966
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_restrained_S_all      0.843
_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
Cu1 Cu 0.80978(7) 0.23861(6) 0.16611(7) 0.0382(3) Uani 1 1 d . . .
Cl1 Cl 0.83022(14) 0.20634(12) 0.34220(13) 0.0402(4) Uani 1 1 d . . .
O1 O 0.2738(4) 0.3064(5) -0.1702(5) 0.0719(19) Uani 1 1 d . . .
O2 O 0.2462(5) 0.0741(5) 0.1246(6) 0.0721(19) Uani 1 1 d . . .
O3 O 0.1375(5) 0.1520(6) -0.0157(6) 0.080(2) Uani 1 1 d . . .
N1 N 0.7905(4) 0.1210(3) 0.0872(4) 0.0314(11) Uani 1 1 d . . .
N2 N 0.9785(4) 0.2302(4) 0.2021(4) 0.0362(13) Uani 1 1 d . . .
H2 H 1.0224 0.2313 0.2757 0.043 Uiso 1 1 calc R . .
N3 N 0.8347(5) 0.3706(4) 0.1719(4) 0.0354(12) Uani 1 1 d . . .
N4 N 0.6376(4) 0.2658(3) 0.0424(4) 0.0273(11) Uani 1 1 d . . .
N5 N 0.3922(5) 0.3094(5) -0.1188(5) 0.0541(18) Uani 1 1 d . . .
N6 N 0.2299(5) 0.2536(5) -0.1169(6) 0.0558(18) Uani 1 1 d . . .
N7 N 0.2322(5) 0.1279(5) 0.0558(6) 0.0519(17) Uani 1 1 d . . .
C1 C 0.8900(6) 0.1196(5) 0.0592(6) 0.0412(16) Uani 1 1 d . . .
H1A H 0.8745 0.1594 -0.0006 0.049 Uiso 1 1 calc R . .
H1B H 0.8994 0.0614 0.0369 0.049 Uiso 1 1 calc R . .
C2 C 0.9995(6) 0.1472(6) 0.1597(6) 0.0500(19) Uani 1 1 d . . .
H2A H 1.0218 0.1024 0.2152 0.060 Uiso 1 1 calc R . .
H2B H 1.0622 0.1546 0.1409 0.060 Uiso 1 1 calc R . .
C3 C 1.0010(6) 0.3109(5) 0.1549(6) 0.0483(19) Uani 1 1 d . . .
H3A H 1.0831 0.3171 0.1778 0.058 Uiso 1 1 calc R . .
H3B H 0.9603 0.3086 0.0759 0.058 Uiso 1 1 calc R . .
C4 C 0.9584(6) 0.3853(5) 0.1956(6) 0.0492(19) Uani 1 1 d . . .
H4A H 0.9639 0.4388 0.1607 0.059 Uiso 1 1 calc R . .
H4B H 1.0065 0.3916 0.2735 0.059 Uiso 1 1 calc R . .
C5 C 0.7549(6) 0.3987(5) 0.0594(6) 0.0416(16) Uani 1 1 d . . .
H5A H 0.7833 0.3780 0.0099 0.050 Uiso 1 1 calc R . .
H5B H 0.7522 0.4619 0.0560 0.050 Uiso 1 1 calc R . .
C6 C 0.6344(6) 0.3634(4) 0.0244(6) 0.0434(17) Uani 1 1 d . . .
H6A H 0.5860 0.3762 -0.0522 0.052 Uiso 1 1 calc R . .
H6B H 0.6007 0.3919 0.0658 0.052 Uiso 1 1 calc R . .
C7 C 0.6441(5) 0.2169(5) -0.0483(5) 0.0375(15) Uani 1 1 d . . .
H7A H 0.6998 0.2447 -0.0666 0.045 Uiso 1 1 calc R . .
H7B H 0.5691 0.2181 -0.1125 0.045 Uiso 1 1 calc R . .
C8 C 0.6795(5) 0.1240(5) -0.0147(5) 0.0373(15) Uani 1 1 d . . .
H8A H 0.6198 0.0946 -0.0035 0.045 Uiso 1 1 calc R . .
H8B H 0.6880 0.0937 -0.0722 0.045 Uiso 1 1 calc R . .
C9 C 0.7958(7) 0.0447(5) 0.1539(6) 0.0485(18) Uani 1 1 d . . .
H9A H 0.8683 0.0445 0.2193 0.073 Uiso 1 1 calc R . .
H9B H 0.7890 -0.0077 0.1133 0.073 Uiso 1 1 calc R . .
H9C H 0.7334 0.0474 0.1727 0.073 Uiso 1 1 calc R . .
C10 C 0.8091(9) 0.4190(5) 0.2512(7) 0.062(2) Uani 1 1 d . . .
H10A H 0.8611 0.4003 0.3238 0.093 Uiso 1 1 calc R . .
H10B H 0.7308 0.4075 0.2367 0.093 Uiso 1 1 calc R . .
H10C H 0.8187 0.4804 0.2444 0.093 Uiso 1 1 calc R . .
C11 C 0.5363(5) 0.2363(4) 0.0506(5) 0.0302(13) Uani 1 1 d . . .
C12 C 0.5430(5) 0.1836(4) 0.1312(5) 0.0367(15) Uani 1 1 d . . .
H12 H 0.6154 0.1697 0.1878 0.044 Uiso 1 1 calc R . .
C13 C 0.4409(6) 0.1480(5) 0.1321(6) 0.0401(16) Uani 1 1 d . . .
H13 H 0.4488 0.1111 0.1885 0.048 Uiso 1 1 calc R . .
C14 C 0.3348(5) 0.1672(5) 0.0528(6) 0.0382(16) Uani 1 1 d . . .
C15 C 0.3210(5) 0.2240(5) -0.0321(6) 0.0412(17) Uani 1 1 d . . .
C16 C 0.4219(6) 0.2585(4) -0.0328(5) 0.0353(14) Uani 1 1 d . . .
O1W O 1.0592(7) 0.0881(6) 0.4172(7) 0.116(3) Uani 1 1 d . . .
P1 P 0.3765(2) 0.07992(14) -0.30615(17) 0.0551(6) Uani 1 1 d . . .
F5B F 0.4154(12) 0.1758(9) -0.2898(10) 0.084(3) Uiso 0.50 1 d P . .
F2B F 0.3478(11) -0.0226(8) -0.3165(9) 0.071(3) Uiso 0.50 1 d P . .
F4B F 0.2477(14) 0.0934(11) -0.3248(13) 0.097(4) Uiso 0.50 1 d P . .
F6B F 0.5108(11) 0.0646(10) -0.2765(11) 0.088(4) Uiso 0.50 1 d P . .
F6A F 0.4885(14) 0.1311(11) -0.2834(13) 0.106(4) Uiso 0.50 1 d P . .
F5A F 0.3309(17) 0.1833(13) -0.3056(15) 0.130(6) Uiso 0.50 1 d P . .
F2A F 0.4011(14) -0.0170(11) -0.3114(13) 0.105(5) Uiso 0.50 1 d P . .
F4A F 0.2458(15) 0.0503(12) -0.3426(14) 0.107(5) Uiso 0.50 1 d P . .
F3A F 0.3623(10) 0.0803(8) -0.4300(9) 0.065(3) Uiso 0.50 1 d P . .
F3B F 0.3174(10) 0.0988(7) -0.4315(9) 0.063(3) Uiso 0.50 1 d P . .
F1A F 0.3945(11) 0.0831(8) -0.1827(10) 0.072(3) Uiso 0.50 1 d P . .
F1B F 0.4319(10) 0.0581(8) -0.1783(9) 0.066(3) Uiso 0.50 1 d P . .

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 0.0340(4) 0.0443(5) 0.0353(5) -0.0007(3) 0.0152(4) -0.0016(3)
Cl1 0.0433(8) 0.0544(10) 0.0273(8) 0.0021(7) 0.0200(7) 0.0017(7)
O1 0.028(3) 0.113(5) 0.057(4) 0.030(4) 0.004(2) 0.013(3)
O2 0.059(4) 0.074(4) 0.097(5) 0.012(4) 0.048(4) -0.012(3)
O3 0.028(3) 0.135(7) 0.075(4) -0.002(4) 0.022(3) -0.015(3)
N1 0.030(3) 0.032(3) 0.032(3) -0.002(2) 0.014(2) 0.003(2)
N2 0.022(2) 0.055(3) 0.030(3) 0.002(2) 0.010(2) -0.001(2)
N3 0.041(3) 0.033(3) 0.032(3) -0.001(2) 0.017(2) -0.003(2)
N4 0.022(2) 0.033(3) 0.026(2) 0.006(2) 0.010(2) 0.0035(19)
N5 0.024(3) 0.080(5) 0.044(4) 0.012(3) 0.005(3) 0.001(3)
N6 0.024(3) 0.085(5) 0.050(4) 0.011(3) 0.010(3) 0.003(3)
N7 0.040(3) 0.059(4) 0.067(5) -0.027(4) 0.033(3) -0.019(3)
C1 0.037(3) 0.049(4) 0.044(4) -0.001(3) 0.024(3) 0.009(3)
C2 0.027(3) 0.074(5) 0.051(4) -0.002(4) 0.020(3) 0.007(3)
C3 0.029(3) 0.070(5) 0.044(4) 0.008(4) 0.014(3) -0.015(3)
C4 0.038(4) 0.045(4) 0.052(4) 0.003(3) 0.010(3) -0.019(3)
C5 0.044(4) 0.037(4) 0.040(4) 0.009(3) 0.017(3) -0.007(3)
C6 0.034(3) 0.038(4) 0.051(4) 0.008(3) 0.014(3) 0.002(3)
C7 0.028(3) 0.052(4) 0.028(3) 0.001(3) 0.009(3) -0.004(3)
C8 0.032(3) 0.047(4) 0.032(3) -0.008(3) 0.014(3) -0.004(3)
C9 0.058(4) 0.039(4) 0.049(4) 0.005(3) 0.025(4) 0.009(3)
C10 0.105(7) 0.037(4) 0.053(5) -0.012(3) 0.045(5) -0.011(4)
C11 0.024(3) 0.033(3) 0.031(3) 0.000(2) 0.011(2) 0.002(2)
C12 0.025(3) 0.043(4) 0.039(4) 0.004(3) 0.012(3) 0.002(3)
C13 0.037(3) 0.045(4) 0.047(4) -0.003(3) 0.027(3) -0.006(3)
C14 0.027(3) 0.047(4) 0.047(4) -0.011(3) 0.024(3) -0.008(3)
C15 0.020(3) 0.053(4) 0.044(4) -0.005(3) 0.010(3) -0.001(3)
C16 0.031(3) 0.039(4) 0.032(3) 0.001(3) 0.012(3) 0.002(3)
O1W 0.092(6) 0.122(7) 0.096(6) -0.028(5) 0.012(5) 0.035(5)
P1 0.0638(13) 0.0470(12) 0.0426(11) -0.0018(9) 0.0144(9) -0.0198(10)

_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 N2 2.019(5) . ?
Cu1 N3 2.045(6) . ?
Cu1 N1 2.061(5) . ?
Cu1 N4 2.142(5) . ?
Cu1 Cl1 2.3756(18) . ?
O1 N5 1.368(7) . ?
O1 N6 1.382(9) . ?
O2 N7 1.207(10) . ?
O3 N7 1.228(9) . ?
N1 C9 1.472(9) . ?
N1 C8 1.482(8) . ?
N1 C1 1.514(8) . ?
N2 C2 1.478(10) . ?
N2 C3 1.489(9) . ?
N3 C5 1.481(8) . ?
N3 C10 1.484(9) . ?
N3 C4 1.504(9) . ?
N4 C11 1.447(8) . ?
N4 C7 1.496(8) . ?
N4 C6 1.514(8) . ?
N5 C16 1.322(9) . ?
N6 C15 1.306(9) . ?
N7 C14 1.483(8) . ?
C1 C2 1.521(10) . ?
C3 C4 1.487(12) . ?
C5 C6 1.512(9) . ?
C7 C8 1.503(9) . ?
C11 C12 1.347(9) . ?
C11 C16 1.442(8) . ?
C12 C13 1.442(9) . ?
C13 C14 1.342(10) . ?
C14 C15 1.404(10) . ?
C15 C16 1.420(9) . ?
P1 F2A 1.529(17) . ?
P1 F5B 1.537(13) . ?
P1 F6A 1.554(16) . ?
P1 F3B 1.565(11) . ?
P1 F4B 1.588(16) . ?
P1 F4A 1.601(17) . ?
P1 F2B 1.607(13) . ?
P1 F1B 1.607(12) . ?
P1 F1A 1.612(13) . ?
P1 F6B 1.617(13) . ?
P1 F3A 1.636(12) . ?
P1 F5A 1.69(2) . ?
F5B F5A 1.024(19) . ?
F5B F6A 1.143(18) . ?
F2B F2A 0.669(18) . ?
F2B F4A 1.64(2) . ?
F4B F4A 0.70(2) . ?
F4B F5A 1.70(2) . ?
F6B F6A 1.052(18) . ?
F3A F3B 0.642(14) . ?
F1A F1B 0.601(15) . ?

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
N2 Cu1 N3 85.3(2) . . ?
N2 Cu1 N1 85.8(2) . . ?
N3 Cu1 N1 149.8(2) . . ?
N2 Cu1 N4 145.8(2) . . ?
N3 Cu1 N4 85.8(2) . . ?
N1 Cu1 N4 85.4(2) . . ?
N2 Cu1 Cl1 97.99(17) . . ?
N3 Cu1 Cl1 103.03(16) . . ?
N1 Cu1 Cl1 106.78(16) . . ?
N4 Cu1 Cl1 116.14(15) . . ?
N5 O1 N6 112.7(5) . . ?
C9 N1 C8 111.3(5) . . ?
C9 N1 C1 110.5(5) . . ?
C8 N1 C1 109.3(5) . . ?
C9 N1 Cu1 113.9(4) . . ?
C8 N1 Cu1 107.7(4) . . ?
C1 N1 Cu1 103.8(4) . . ?
C2 N2 C3 115.6(6) . . ?
C2 N2 Cu1 109.7(4) . . ?
C3 N2 Cu1 104.5(4) . . ?
C5 N3 C10 110.0(6) . . ?
C5 N3 C4 110.4(5) . . ?
C10 N3 C4 110.3(6) . . ?
C5 N3 Cu1 103.0(4) . . ?
C10 N3 Cu1 115.9(5) . . ?
C4 N3 Cu1 106.9(4) . . ?
C11 N4 C7 108.3(5) . . ?
C11 N4 C6 111.4(5) . . ?
C7 N4 C6 111.4(5) . . ?
C11 N4 Cu1 122.2(4) . . ?
C7 N4 Cu1 97.4(3) . . ?
C6 N4 Cu1 105.3(4) . . ?
C16 N5 O1 103.8(6) . . ?
C15 N6 O1 104.8(6) . . ?
O2 N7 O3 124.8(7) . . ?
O2 N7 C14 119.3(7) . . ?
O3 N7 C14 115.9(8) . . ?
N1 C1 C2 108.3(6) . . ?
N2 C2 C1 109.5(5) . . ?
C4 C3 N2 106.8(6) . . ?
C3 C4 N3 110.5(5) . . ?
N3 C5 C6 110.8(5) . . ?
C5 C6 N4 110.8(5) . . ?
N4 C7 C8 110.1(5) . . ?
N1 C8 C7 110.4(5) . . ?
C12 C11 C16 116.9(6) . . ?
C12 C11 N4 122.6(5) . . ?
C16 C11 N4 120.4(6) . . ?
C11 C12 C13 121.7(6) . . ?
C14 C13 C12 121.0(7) . . ?
C13 C14 C15 120.4(6) . . ?
C13 C14 N7 119.2(7) . . ?
C15 C14 N7 120.4(6) . . ?
N6 C15 C14 132.8(6) . . ?
N6 C15 C16 108.9(7) . . ?
C14 C15 C16 118.3(6) . . ?
N5 C16 C15 109.8(6) . . ?
N5 C16 C11 128.6(6) . . ?
C15 C16 C11 121.6(6) . . ?
F2A P1 F5B 151.0(9) . . ?
F2A P1 F6A 107.6(9) . . ?
F5B P1 F6A 43.4(7) . . ?
F2A P1 F3B 97.7(7) . . ?
F5B P1 F3B 86.9(6) . . ?
F6A P1 F3B 93.8(7) . . ?
F2A P1 F4B 110.3(9) . . ?
F5B P1 F4B 98.7(8) . . ?
F6A P1 F4B 142.1(9) . . ?
F3B P1 F4B 81.5(7) . . ?
F2A P1 F4A 85.6(9) . . ?
F5B P1 F4A 123.2(9) . . ?
F6A P1 F4A 165.5(9) . . ?
F3B P1 F4A 78.2(7) . . ?
F4B P1 F4A 25.4(7) . . ?
F2A P1 F2B 24.5(7) . . ?
F5B P1 F2B 174.9(7) . . ?
F6A P1 F2B 132.0(8) . . ?
F3B P1 F2B 96.1(6) . . ?
F4B P1 F2B 85.9(8) . . ?
F4A P1 F2B 61.6(8) . . ?
F2A P1 F1B 81.5(7) . . ?
F5B P1 F1B 95.0(6) . . ?
F6A P1 F1B 88.8(7) . . ?
F3B P1 F1B 177.3(6) . . ?
F4B P1 F1B 96.4(7) . . ?
F4A P1 F1B 99.2(8) . . ?
F2B P1 F1B 82.1(6) . . ?
F2A P1 F1A 98.5(8) . . ?
F5B P1 F1A 86.4(7) . . ?
F6A P1 F1A 96.1(7) . . ?
F3B P1 F1A 157.4(7) . . ?
F4B P1 F1A 78.2(8) . . ?
F4A P1 F1A 87.5(8) . . ?
F2B P1 F1A 92.2(6) . . ?
F1B P1 F1A 21.5(5) . . ?
F2A P1 F6B 69.3(8) . . ?
F5B P1 F6B 81.8(7) . . ?
F6A P1 F6B 38.7(7) . . ?
F3B P1 F6B 103.3(7) . . ?
F4B P1 F6B 175.2(8) . . ?
F4A P1 F6B 154.9(8) . . ?
F2B P1 F6B 93.5(7) . . ?
F1B P1 F6B 78.8(7) . . ?
F1A P1 F6B 97.1(7) . . ?
F2A P1 F3A 83.0(7) . . ?
F5B P1 F3A 91.2(6) . . ?
F6A P1 F3A 81.5(7) . . ?
F3B P1 F3A 23.0(5) . . ?
F4B P1 F3A 103.2(7) . . ?
F4A P1 F3A 94.6(7) . . ?
F2B P1 F3A 90.0(6) . . ?
F1B P1 F3A 158.3(7) . . ?
F1A P1 F3A 177.5(6) . . ?
F6B P1 F3A 81.6(6) . . ?
F2A P1 F5A 172.4(9) . . ?
F5B P1 F5A 36.6(7) . . ?
F6A P1 F5A 79.9(9) . . ?
F3B P1 F5A 80.6(7) . . ?
F4B P1 F5A 62.1(8) . . ?
F4A P1 F5A 86.7(9) . . ?
F2B P1 F5A 148.0(8) . . ?
F1B P1 F5A 99.8(8) . . ?
F1A P1 F5A 81.2(8) . . ?
F6B P1 F5A 118.3(8) . . ?
F3A P1 F5A 97.5(8) . . ?
F5A F5B F6A 149(2) . . ?
F5A F5B P1 80.1(15) . . ?
F6A F5B P1 69.1(11) . . ?
F2A F2B P1 71(2) . . ?
F2A F2B F4A 129(2) . . ?
P1 F2B F4A 59.0(7) . . ?
F4A F4B P1 78(2) . . ?
F4A F4B F5A 137(3) . . ?
P1 F4B F5A 62.0(9) . . ?
F6A F6B P1 67.4(12) . . ?
F6B F6A F5B 141(2) . . ?
F6B F6A P1 73.9(12) . . ?
F5B F6A P1 67.5(11) . . ?
F5B F5A P1 63.4(13) . . ?
F5B F5A F4B 119.2(19) . . ?
P1 F5A F4B 55.9(8) . . ?
F2B F2A P1 84(2) . . ?
F4B F4A P1 76(2) . . ?
F4B F4A F2B 132(3) . . ?
P1 F4A F2B 59.4(7) . . ?
F3B F3A P1 72.3(16) . . ?
F3A F3B P1 84.7(17) . . ?
F1B F1A P1 78.7(19) . . ?
F1A F1B P1 79.7(19) . . ?

_diffrn_measured_fraction_theta_max 0.876
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.924
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.111