# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Brook, David'
_publ_contact_author_email       dbrook@science.sjsu.edu

_publ_section_title              
;
Strong ferromagnetic metal-ligand exchange in
a nickel bis(3,5-dipyridylverdazyl) complex.
;
loop_
_publ_author_name
D.Brook
C.Richardson
B.Haller
M.Hundley
G.Yee

# Attachment '- sjsu06_pub.cif'

data_sjsu06
_database_code_depnum_ccdc_archive 'CCDC 753408'
#TrackingRef '- sjsu06_pub.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C30 H30 F12 N12 Ni O2 P2'
_chemical_formula_weight         939.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0030 .0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0170 .0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0060 .0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0110 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1020 .0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P -4 21 c'

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

_cell_length_a                   15.800(6)
_cell_length_b                   15.800(6)
_cell_length_c                   15.227(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3801(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3675
_cell_measurement_theta_min      5.154
_cell_measurement_theta_max      38.343
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
Data was collected to theta=22.28; poor crystal quality did not warrant data collection to
higher theta
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            18198
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         22.28
_reflns_number_total             2419
_reflns_number_gt                2174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0710P)^2^+5.1609P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 1048 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_number_reflns         2419
_refine_ls_number_parameters     299
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.004
_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
C13A C 0.6206(14) 0.0839(8) 0.2700(8) 0.068(7) Uani 0.522(10) 1 d PGU A 1
H13A H 0.5892 0.0381 0.2413 0.081 Uiso 0.522(10) 1 calc PR A 1
C14A C 0.5958(9) 0.0837(11) 0.3651(9) 0.072(5) Uani 0.522(10) 1 d PGU A 1
H14A H 0.5363 0.0947 0.3702 0.108 Uiso 0.522(10) 1 d PG A 1
H14B H 0.6269 0.1269 0.3956 0.108 Uiso 0.522(10) 1 d PG A 1
H14C H 0.6085 0.0295 0.3903 0.108 Uiso 0.522(10) 1 d PG A 1
C15A C 0.5980(10) 0.1651(11) 0.2234(11) 0.096(7) Uani 0.522(10) 1 d PGU A 1
H15A H 0.6171 0.1624 0.1637 0.143 Uiso 0.522(10) 1 d PG A 1
H15B H 0.6247 0.2119 0.2526 0.143 Uiso 0.522(10) 1 d PG A 1
H15C H 0.5377 0.1727 0.2245 0.143 Uiso 0.522(10) 1 d PG A 1
C13B C 0.6242(15) 0.1034(17) 0.2402(18) 0.111(12) Uani 0.478(10) 1 d PGU A 2
H13B H 0.6227 0.1635 0.2561 0.133 Uiso 0.478(10) 1 calc PR A 2
C14B C 0.5962(12) 0.0924(16) 0.1468(17) 0.132(11) Uani 0.478(10) 1 d PGU A 2
H14D H 0.5375 0.1071 0.1418 0.198 Uiso 0.478(10) 1 d PG A 2
H14E H 0.6040 0.0345 0.1294 0.198 Uiso 0.478(10) 1 d PG A 2
H14F H 0.6292 0.1285 0.1094 0.198 Uiso 0.478(10) 1 d PG A 2
C15B C 0.5721(15) 0.0528(19) 0.3045(16) 0.165(15) Uani 0.478(10) 1 d PGU A 2
H15D H 0.5941 0.0606 0.3627 0.248 Uiso 0.478(10) 1 d PG A 2
H15E H 0.5746 -0.0061 0.2892 0.248 Uiso 0.478(10) 1 d PG A 2
H15F H 0.5144 0.0717 0.3025 0.248 Uiso 0.478(10) 1 d PG A 2
Ni1 Ni 1.0000 0.0000 0.25047(6) 0.0368(3) Uani 1 2 d S . .
N4 N 0.7142(3) 0.0685(4) 0.2528(5) 0.0620(15) Uani 1 1 d . . .
C1A C 0.7412(4) 0.0127(4) 0.1893(4) 0.0546(16) Uani 0.522(10) 1 d P A 1
C2A C 0.8482(3) 0.0886(3) 0.3055(4) 0.0424(14) Uani 0.522(10) 1 d P A 1
N1A N 0.8247(3) -0.0096(4) 0.1945(3) 0.0410(13) Uani 0.522(10) 1 d P A 1
N2A N 0.8782(3) 0.0290(3) 0.2500(3) 0.0385(11) Uani 0.522(10) 1 d P A 1
N3A N 0.7645(4) 0.1069(4) 0.3126(4) 0.0520(15) Uani 0.522(10) 1 d P A 1
O1A O 0.6875(5) -0.0174(6) 0.1364(5) 0.059(3) Uani 0.522(10) 1 d P A 1
N3B N 0.7412(4) 0.0127(4) 0.1893(4) 0.0546(16) Uani 0.478(10) 1 d P A 2
N1B N 0.8482(3) 0.0886(3) 0.3055(4) 0.0424(14) Uani 0.478(10) 1 d P A 2
C2B C 0.8247(3) -0.0096(4) 0.1945(3) 0.0410(13) Uani 0.478(10) 1 d P A 2
N2B N 0.8782(3) 0.0290(3) 0.2500(3) 0.0385(11) Uani 0.478(10) 1 d P A 2
C1B C 0.7645(4) 0.1069(4) 0.3126(4) 0.0520(15) Uani 0.478(10) 1 d P A 2
O1B O 0.7350(6) 0.1561(7) 0.3669(8) 0.074(4) Uani 0.478(10) 1 d P A 2
N5 N 0.9482(3) -0.0822(3) 0.1560(3) 0.0407(12) Uani 1 1 d . A .
C8 C 0.8636(4) -0.0746(4) 0.1424(4) 0.0399(14) Uani 1 1 d . . .
C9 C 0.8196(4) -0.1261(4) 0.0865(4) 0.0467(15) Uani 1 1 d . A .
H9 H 0.7616 -0.1197 0.0790 0.056 Uiso 1 1 calc R . .
C10 C 0.8634(4) -0.1874(5) 0.0419(4) 0.0545(17) Uani 1 1 d . . .
H10 H 0.8348 -0.2230 0.0033 0.065 Uiso 1 1 calc R A .
C11 C 0.9490(4) -0.1967(4) 0.0538(4) 0.0524(17) Uani 1 1 d . A .
H11 H 0.9793 -0.2380 0.0237 0.063 Uiso 1 1 calc R . .
C12 C 0.9885(4) -0.1426(4) 0.1120(4) 0.0480(16) Uani 1 1 d . . .
H12 H 1.0464 -0.1487 0.1208 0.058 Uiso 1 1 calc R A .
N6 N 0.9909(3) 0.0970(3) 0.3455(3) 0.0389(11) Uani 1 1 d . A .
C3 C 0.9131(3) 0.1290(4) 0.3565(4) 0.0412(14) Uani 1 1 d . . .
C4 C 0.8980(5) 0.1995(4) 0.4100(4) 0.0548(18) Uani 1 1 d . A .
H4 H 0.8442 0.2231 0.4137 0.066 Uiso 1 1 calc R . .
C5 C 0.9636(5) 0.2327(4) 0.4563(5) 0.0588(19) Uani 1 1 d . . .
H5 H 0.9546 0.2780 0.4941 0.071 Uiso 1 1 calc R A .
C6 C 1.0432(5) 0.1992(4) 0.4472(4) 0.0523(17) Uani 1 1 d . A .
H6 H 1.0888 0.2213 0.4782 0.063 Uiso 1 1 calc R . .
C7 C 1.0538(4) 0.1318(4) 0.3906(4) 0.0452(15) Uani 1 1 d . . .
H7 H 1.1079 0.1095 0.3838 0.054 Uiso 1 1 calc R A .
P1 P 0.80756(11) 0.31178(11) 0.15934(11) 0.0523(4) Uani 1 1 d . . .
F1 F 0.8254(3) 0.2126(2) 0.1654(3) 0.0709(11) Uani 1 1 d . . .
F4 F 0.7400(3) 0.2929(3) 0.0855(3) 0.0769(12) Uani 1 1 d . . .
F2 F 0.8753(3) 0.3212(3) 0.0834(3) 0.0944(15) Uani 1 1 d . . .
F3 F 0.8746(4) 0.3310(4) 0.2307(4) 0.143(2) Uani 1 1 d . . .
F5 F 0.7833(4) 0.4097(2) 0.1509(3) 0.0984(17) Uani 1 1 d . . .
F6 F 0.7373(4) 0.3028(3) 0.2315(3) 0.1073(18) 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
C13A 0.037(13) 0.047(9) 0.118(16) -0.001(11) -0.010(11) 0.005(8)
C14A 0.021(7) 0.105(13) 0.091(12) -0.008(10) 0.010(7) 0.022(8)
C15A 0.047(9) 0.102(13) 0.137(17) 0.076(13) 0.015(9) 0.046(9)
C13B 0.027(14) 0.15(3) 0.16(2) 0.04(2) -0.037(15) 0.009(14)
C14B 0.052(11) 0.14(2) 0.20(3) 0.07(2) -0.011(16) -0.003(13)
C15B 0.057(15) 0.17(3) 0.26(4) 0.06(3) -0.03(2) -0.013(16)
Ni1 0.0270(5) 0.0458(6) 0.0377(5) 0.000 0.000 0.0021(5)
N4 0.030(3) 0.065(3) 0.092(4) 0.009(4) -0.003(4) 0.008(3)
C1A 0.040(4) 0.061(4) 0.063(4) 0.020(3) -0.005(3) 0.004(3)
C2A 0.039(4) 0.044(3) 0.044(3) 0.015(3) 0.008(3) 0.009(3)
N1A 0.024(3) 0.056(3) 0.043(3) 0.015(3) -0.005(2) 0.001(3)
N2A 0.029(2) 0.047(3) 0.040(3) 0.010(3) 0.004(3) 0.0038(19)
N3A 0.041(4) 0.050(4) 0.065(4) 0.010(3) 0.011(3) 0.008(3)
O1A 0.027(4) 0.097(7) 0.053(5) 0.005(5) -0.008(4) 0.004(4)
N3B 0.040(4) 0.061(4) 0.063(4) 0.020(3) -0.005(3) 0.004(3)
N1B 0.039(4) 0.044(3) 0.044(3) 0.015(3) 0.008(3) 0.009(3)
C2B 0.024(3) 0.056(3) 0.043(3) 0.015(3) -0.005(2) 0.001(3)
N2B 0.029(2) 0.047(3) 0.040(3) 0.010(3) 0.004(3) 0.0038(19)
C1B 0.041(4) 0.050(4) 0.065(4) 0.010(3) 0.011(3) 0.008(3)
O1B 0.047(6) 0.086(8) 0.090(9) 0.012(7) 0.015(6) 0.018(6)
N5 0.033(3) 0.050(3) 0.038(3) 0.000(3) -0.007(2) -0.001(2)
C8 0.036(3) 0.046(4) 0.037(3) 0.012(3) -0.005(3) -0.012(3)
C9 0.039(3) 0.050(4) 0.050(4) 0.010(3) -0.002(3) -0.006(3)
C10 0.048(4) 0.077(5) 0.038(3) 0.010(4) -0.016(3) -0.025(4)
C11 0.052(4) 0.060(4) 0.045(4) -0.011(3) -0.001(3) -0.009(3)
C12 0.036(3) 0.064(4) 0.043(3) 0.000(3) -0.002(3) -0.003(3)
N6 0.033(3) 0.043(3) 0.041(2) 0.004(2) 0.004(2) 0.003(2)
C3 0.032(3) 0.044(3) 0.047(3) 0.008(3) 0.007(3) -0.002(3)
C4 0.057(4) 0.055(4) 0.053(4) 0.007(4) 0.018(3) 0.019(3)
C5 0.069(5) 0.052(4) 0.055(4) -0.006(3) 0.016(4) -0.010(4)
C6 0.060(5) 0.056(4) 0.041(4) -0.009(3) 0.003(3) -0.008(4)
C7 0.036(3) 0.045(3) 0.054(4) 0.004(3) 0.000(3) 0.003(3)
P1 0.0625(11) 0.0531(10) 0.0413(9) -0.0010(8) 0.0044(9) -0.0007(9)
F1 0.083(3) 0.064(2) 0.067(3) 0.020(2) 0.013(2) 0.025(2)
F4 0.078(3) 0.074(3) 0.078(3) -0.011(2) -0.026(2) 0.018(2)
F2 0.081(3) 0.100(3) 0.102(3) 0.017(3) 0.038(3) -0.012(3)
F3 0.157(5) 0.173(6) 0.099(4) -0.005(4) -0.070(4) -0.045(5)
F5 0.186(5) 0.046(2) 0.063(3) -0.006(2) 0.014(3) 0.003(3)
F6 0.154(5) 0.081(3) 0.086(3) 0.005(3) 0.069(3) 0.021(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
C13A C14A 1.4996 . ?
C13A C15A 1.5090 . ?
C13A N4 1.52(2) . ?
C13B C14B 1.4996 . ?
C13B C15B 1.5090 . ?
C13B N4 1.54(3) . ?
Ni1 N2A 1.978(4) . ?
Ni1 N2B 1.978(4) 3_755 ?
Ni1 N2A 1.978(4) 3_755 ?
Ni1 N5 2.104(5) 3_755 ?
Ni1 N5 2.104(5) . ?
Ni1 N6 2.112(5) . ?
Ni1 N6 2.112(5) 3_755 ?
N4 N3A 1.352(8) . ?
N4 C1A 1.376(9) . ?
C1A O1A 1.262(9) . ?
C1A N1A 1.368(7) . ?
C2A N2A 1.352(7) . ?
C2A N3A 1.359(8) . ?
C2A C3 1.436(8) . ?
N1A N2A 1.342(7) . ?
N1A C8 1.436(8) . ?
N5 C12 1.329(7) . ?
N5 C8 1.357(7) . ?
C8 C9 1.368(8) . ?
C9 C10 1.370(9) . ?
C10 C11 1.372(9) . ?
C11 C12 1.381(8) . ?
N6 C7 1.327(7) . ?
N6 C3 1.341(7) . ?
C3 C4 1.400(9) . ?
C4 C5 1.359(9) . ?
C5 C6 1.371(9) . ?
C6 C7 1.380(9) . ?
P1 F3 1.548(5) . ?
P1 F6 1.568(5) . ?
P1 F4 1.579(4) . ?
P1 F2 1.582(4) . ?
P1 F1 1.596(4) . ?
P1 F5 1.598(4) . ?

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
C14A C13A C15A 113.1 . . ?
C14A C13A N4 114.8(13) . . ?
C15A C13A N4 106.6(12) . . ?
C14B C13B C15B 113.1 . . ?
C14B C13B N4 110.5(19) . . ?
C15B C13B N4 104(2) . . ?
N2A Ni1 N2B 179.6(3) . 3_755 ?
N2A Ni1 N2A 179.6(3) . 3_755 ?
N2B Ni1 N2A 0.0(3) 3_755 3_755 ?
N2A Ni1 N5 103.52(18) . 3_755 ?
N2B Ni1 N5 76.21(19) 3_755 3_755 ?
N2A Ni1 N5 76.21(19) 3_755 3_755 ?
N2A Ni1 N5 76.21(19) . . ?
N2B Ni1 N5 103.52(18) 3_755 . ?
N2A Ni1 N5 103.52(18) 3_755 . ?
N5 Ni1 N5 93.7(3) 3_755 . ?
N2A Ni1 N6 76.61(19) . . ?
N2B Ni1 N6 103.66(18) 3_755 . ?
N2A Ni1 N6 103.66(18) 3_755 . ?
N5 Ni1 N6 92.70(18) 3_755 . ?
N5 Ni1 N6 152.82(16) . . ?
N2A Ni1 N6 103.66(18) . 3_755 ?
N2B Ni1 N6 76.61(19) 3_755 3_755 ?
N2A Ni1 N6 76.61(19) 3_755 3_755 ?
N5 Ni1 N6 152.82(16) 3_755 3_755 ?
N5 Ni1 N6 92.70(18) . 3_755 ?
N6 Ni1 N6 93.5(2) . 3_755 ?
N3A N4 C1A 125.4(5) . . ?
N3A N4 C13A 112.5(8) . . ?
C1A N4 C13A 121.6(8) . . ?
N3A N4 C13B 117.8(10) . . ?
C1A N4 C13B 115.4(10) . . ?
O1A C1A N1A 126.0(7) . . ?
O1A C1A N4 118.8(6) . . ?
N1A C1A N4 115.0(6) . . ?
N2A C2A N3A 122.6(6) . . ?
N2A C2A C3 113.5(5) . . ?
N3A C2A C3 123.9(6) . . ?
N2A N1A C1A 121.8(5) . . ?
N2A N1A C8 113.7(4) . . ?
C1A N1A C8 124.5(5) . . ?
N1A N2A C2A 119.3(4) . . ?
N1A N2A Ni1 120.7(4) . . ?
C2A N2A Ni1 120.0(4) . . ?
N4 N3A C2A 115.0(6) . . ?
C12 N5 C8 117.3(5) . . ?
C12 N5 Ni1 127.0(4) . . ?
C8 N5 Ni1 115.6(4) . . ?
N5 C8 C9 122.9(6) . . ?
N5 C8 N1A 113.7(5) . . ?
C9 C8 N1A 123.4(5) . . ?
C8 C9 C10 118.2(6) . . ?
C9 C10 C11 120.5(6) . . ?
C10 C11 C12 117.6(6) . . ?
N5 C12 C11 123.5(6) . . ?
C7 N6 C3 117.7(5) . . ?
C7 N6 Ni1 127.2(4) . . ?
C3 N6 Ni1 115.0(4) . . ?
N6 C3 C4 122.0(6) . . ?
N6 C3 C2A 114.8(5) . . ?
C4 C3 C2A 123.1(5) . . ?
C5 C4 C3 118.6(6) . . ?
C4 C5 C6 119.9(6) . . ?
C5 C6 C7 118.2(6) . . ?
N6 C7 C6 123.5(6) . . ?
F3 P1 F6 90.6(3) . . ?
F3 P1 F4 179.1(3) . . ?
F6 P1 F4 90.2(3) . . ?
F3 P1 F2 91.8(3) . . ?
F6 P1 F2 177.5(3) . . ?
F4 P1 F2 87.4(3) . . ?
F3 P1 F1 91.8(3) . . ?
F6 P1 F1 89.8(2) . . ?
F4 P1 F1 88.6(2) . . ?
F2 P1 F1 90.8(2) . . ?
F3 P1 F5 91.7(3) . . ?
F6 P1 F5 88.5(3) . . ?
F4 P1 F5 87.9(3) . . ?
F2 P1 F5 90.7(3) . . ?
F1 P1 F5 176.1(3) . . ?

_diffrn_measured_fraction_theta_max .997
_diffrn_reflns_theta_full        22.28
_diffrn_measured_fraction_theta_full .997
_refine_diff_density_max         .371
_refine_diff_density_min         -.250
_refine_diff_density_rms         .050