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

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# 
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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 retrieval see:
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data_Fe2(BDC)2(dabco)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 Fe2 N6 O12'
_chemical_formula_weight         844.48

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4/mcm

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

_cell_length_a                   15.0927(7)
_cell_length_b                   15.0927(7)
_cell_length_c                   19.2519(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4385.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8692
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17106
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1374
_reflns_number_gt                1144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1579P)^2^+6.2302P] 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_number_reflns         1374
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2487
_refine_ls_wR_factor_gt          0.2342
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
C1 C 0.0764(3) -0.1538(3) 0.0000 0.0470(10) Uani 1 2 d S . .
C2 C 0.1384(3) -0.2318(3) 0.0000 0.0431(10) Uani 1 2 d S . .
C3 C 0.1699(2) -0.2661(2) -0.06239(15) 0.0493(9) Uani 1 1 d . . .
H1 H 0.1470 -0.2451 -0.1047 0.059 Uiso 1 1 calc R . .
C4 C 0.0897(8) 0.0084(16) 0.2095(7) 0.037(2) Uiso 0.25 1 d P . 1
C5 C 0.0399(15) 0.0821(10) 0.2078(6) 0.038(2) Uiso 0.25 1 d P . 2
C6 C -0.0534(14) 0.0766(11) 0.2107(6) 0.034(2) Uiso 0.25 1 d P . 3
C7 C -0.1689(9) 0.3311(9) 0.2871(12) 0.195(7) Uiso 1 2 d S . .
C8 C -0.0694(7) 0.3164(9) 0.3823(7) 0.205(5) Uiso 1 1 d . . .
H2 H -0.0598 0.2574 0.3638 0.307 Uiso 1 1 calc R . .
H3 H -0.0867 0.3123 0.4307 0.307 Uiso 1 1 calc R . .
H4 H -0.0151 0.3505 0.3785 0.307 Uiso 1 1 calc R . .
Fe1 Fe 0.0000 0.0000 0.07292(4) 0.0347(4) Uani 1 4 d S . .
O1 O 0.05366(19) -0.12351(17) 0.05769(14) 0.0600(8) Uani 1 1 d . . .
N1 N 0.0000 0.0000 0.1830(3) 0.0346(12) Uiso 1 4 d S . .
N2 N -0.1397(5) 0.3603(5) 0.3428(6) 0.140(3) Uiso 1 2 d S . .
O2 O -0.1178(12) 0.2629(15) 0.2588(8) 0.200(6) 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
C1 0.051(3) 0.044(2) 0.047(2) 0.000 0.000 0.0045(19)
C2 0.044(2) 0.043(2) 0.042(2) 0.000 0.000 0.0044(17)
C3 0.058(2) 0.054(2) 0.0356(15) 0.0017(13) -0.0067(13) 0.0130(16)
Fe1 0.0380(5) 0.0380(5) 0.0282(6) 0.000 0.000 0.000
O1 0.0708(18) 0.0477(14) 0.0615(16) -0.0022(11) 0.0126(13) 0.0145(13)

_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 O1 1.249(3) . ?
C1 O1 1.249(3) 18 ?
C1 C2 1.504(6) . ?
C2 C3 1.392(4) 18 ?
C2 C3 1.392(4) . ?
C3 C3 1.367(7) 29_545 ?
C3 H1 0.9400 . ?
C4 N1 1.453(12) . ?
C4 C4 1.58(3) 3 ?
C4 C4 1.923(18) 7 ?
C4 C4 1.924(18) 8 ?
C5 N1 1.458(12) . ?
C5 C5 1.86(3) 6 ?
C5 C5 1.949(17) 7 ?
C5 C5 1.949(17) 8 ?
C5 C5 2.02(3) 4 ?
C6 N1 1.507(12) . ?
C6 C6 1.59(3) 5 ?
C6 C6 1.993(16) 8 ?
C6 C6 1.993(16) 7 ?
C7 N2 1.24(2) . ?
C7 O2 1.40(2) 29_455 ?
C7 O2 1.40(2) . ?
C8 N2 1.464(11) . ?
C8 H2 0.9700 . ?
C8 H3 0.9700 . ?
C8 H4 0.9700 . ?
Fe1 O1 2.054(2) 7 ?
Fe1 O1 2.054(2) 2 ?
Fe1 O1 2.054(2) . ?
Fe1 O1 2.054(2) 8 ?
Fe1 N1 2.119(6) . ?
Fe1 Fe1 2.8078(16) 17 ?
N1 C4 1.453(12) 2 ?
N1 C4 1.453(12) 7 ?
N1 C4 1.453(12) 8 ?
N1 C5 1.458(12) 8 ?
N1 C5 1.458(12) 7 ?
N1 C5 1.458(12) 2 ?
N1 C6 1.507(12) 8 ?
N1 C6 1.507(12) 2 ?
N1 C6 1.507(12) 7 ?
N2 C8 1.464(11) 29_455 ?

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
O1 C1 O1 125.6(4) . 18 ?
O1 C1 C2 117.2(2) . . ?
O1 C1 C2 117.2(2) 18 . ?
C3 C2 C3 119.3(4) 18 . ?
C3 C2 C1 120.2(2) 18 . ?
C3 C2 C1 120.2(2) . . ?
C3 C3 C2 120.3(2) 29_545 . ?
C3 C3 H1 119.9 29_545 . ?
C2 C3 H1 119.9 . . ?
N1 C4 C4 109.4(6) . 3 ?
N1 C4 C4 48.55(18) . 7 ?
C4 C4 C4 82.9(14) 3 7 ?
N1 C4 C4 48.55(18) . 8 ?
C4 C4 C4 95.9(10) 3 8 ?
C4 C4 C4 89.999(3) 7 8 ?
N1 C5 C5 97.8(11) . 6 ?
N1 C5 C5 48.08(16) . 7 ?
C5 C5 C5 64.1(14) 6 7 ?
N1 C5 C5 48.08(16) . 8 ?
C5 C5 C5 102.24(17) 6 8 ?
C5 C5 C5 90.000(1) 7 8 ?
N1 C5 C5 91.0(11) . 4 ?
C5 C5 C5 60.1(8) 6 4 ?
C5 C5 C5 101.2(3) 7 4 ?
C5 C5 C5 55.7(13) 8 4 ?
N1 C6 C6 106.5(8) . 5 ?
N1 C6 C6 48.59(15) . 8 ?
C6 C6 C6 75.2(15) 5 8 ?
N1 C6 C6 48.59(15) . 7 ?
C6 C6 C6 100.2(6) 5 7 ?
C6 C6 C6 90.000(2) 8 7 ?
N2 C7 O2 113.8(12) . 29_455 ?
N2 C7 O2 113.8(12) . . ?
O2 C7 O2 131(2) 29_455 . ?
N2 C8 H2 109.5 . . ?
N2 C8 H3 109.5 . . ?
H2 C8 H3 109.5 . . ?
N2 C8 H4 109.5 . . ?
H2 C8 H4 109.5 . . ?
H3 C8 H4 109.5 . . ?
O1 Fe1 O1 88.83(2) 7 2 ?
O1 Fe1 O1 88.83(2) 7 . ?
O1 Fe1 O1 163.58(16) 2 . ?
O1 Fe1 O1 163.58(16) 7 8 ?
O1 Fe1 O1 88.83(2) 2 8 ?
O1 Fe1 O1 88.83(2) . 8 ?
O1 Fe1 N1 98.21(8) 7 . ?
O1 Fe1 N1 98.21(8) 2 . ?
O1 Fe1 N1 98.21(8) . . ?
O1 Fe1 N1 98.21(8) 8 . ?
O1 Fe1 Fe1 81.79(8) 7 17 ?
O1 Fe1 Fe1 81.79(8) 2 17 ?
O1 Fe1 Fe1 81.79(8) . 17 ?
O1 Fe1 Fe1 81.79(8) 8 17 ?
N1 Fe1 Fe1 180.0 . 17 ?
C1 O1 Fe1 124.6(3) . . ?
C4 N1 C4 82.9(4) 2 7 ?
C4 N1 C4 138.9(11) 2 . ?
C4 N1 C4 82.9(4) 7 . ?
C4 N1 C4 82.9(4) 2 8 ?
C4 N1 C4 138.9(11) 7 8 ?
C4 N1 C4 82.9(4) . 8 ?
C4 N1 C5 29.4(5) 2 8 ?
C4 N1 C5 110.1(6) 7 8 ?
C4 N1 C5 129.9(7) . 8 ?
C4 N1 C5 54.9(5) 8 8 ?
C4 N1 C5 110.1(6) 2 . ?
C4 N1 C5 129.9(7) 7 . ?
C4 N1 C5 54.9(5) . . ?
C4 N1 C5 29.4(5) 8 . ?
C5 N1 C5 83.8(3) 8 . ?
C4 N1 C5 129.9(7) 2 7 ?
C4 N1 C5 54.9(5) 7 7 ?
C4 N1 C5 29.4(5) . 7 ?
C4 N1 C5 110.1(6) 8 7 ?
C5 N1 C5 141.8(10) 8 7 ?
C5 N1 C5 83.8(3) . 7 ?
C4 N1 C5 54.9(5) 2 2 ?
C4 N1 C5 29.4(5) 7 2 ?
C4 N1 C5 110.1(6) . 2 ?
C4 N1 C5 129.9(7) 8 2 ?
C5 N1 C5 83.8(3) 8 2 ?
C5 N1 C5 141.8(10) . 2 ?
C5 N1 C5 83.8(3) 7 2 ?
C4 N1 C6 56.2(5) 2 . ?
C4 N1 C6 129.6(6) 7 . ?
C4 N1 C6 107.9(5) . . ?
C4 N1 C6 27.6(5) 8 . ?
C5 N1 C6 27.5(5) 8 . ?
C5 N1 C6 56.8(5) . . ?
C5 N1 C6 131.0(7) 7 . ?
C5 N1 C6 108.4(6) 2 . ?
C4 N1 C6 27.6(5) 2 8 ?
C4 N1 C6 56.2(5) 7 8 ?
C4 N1 C6 129.6(6) . 8 ?
C4 N1 C6 107.9(5) 8 8 ?
C5 N1 C6 56.8(5) 8 8 ?
C5 N1 C6 131.0(7) . 8 ?
C5 N1 C6 108.4(6) 7 8 ?
C5 N1 C6 27.5(5) 2 8 ?
C6 N1 C6 82.8(3) . 8 ?
C4 N1 C6 107.9(5) 2 2 ?
C4 N1 C6 27.6(5) 7 2 ?
C4 N1 C6 56.2(5) . 2 ?
C4 N1 C6 129.6(6) 8 2 ?
C5 N1 C6 131.0(7) 8 2 ?
C5 N1 C6 108.4(6) . 2 ?
C5 N1 C6 27.5(5) 7 2 ?
C5 N1 C6 56.8(5) 2 2 ?
C6 N1 C6 138.6(9) . 2 ?
C6 N1 C6 82.8(3) 8 2 ?
C4 N1 C6 129.6(6) 2 7 ?
C4 N1 C6 107.9(5) 7 7 ?
C4 N1 C6 27.6(5) . 7 ?
C4 N1 C6 56.3(5) 8 7 ?
C5 N1 C6 108.4(6) 8 7 ?
C5 N1 C6 27.5(5) . 7 ?
C5 N1 C6 56.8(5) 7 7 ?
C5 N1 C6 131.0(7) 2 7 ?
C6 N1 C6 82.8(3) . 7 ?
C6 N1 C6 138.6(9) 8 7 ?
C6 N1 C6 82.8(3) 2 7 ?
C7 N2 C8 123.1(7) . . ?
C7 N2 C8 123.1(7) . 29_455 ?
C8 N2 C8 112.7(13) . 29_455 ?

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
O1 C1 C2 C3 -1.6(7) . . . 18 ?
O1 C1 C2 C3 176.9(4) 18 . . 18 ?
O1 C1 C2 C3 -176.9(4) . . . . ?
O1 C1 C2 C3 1.6(7) 18 . . . ?
C3 C2 C3 C3 -2.9(6) 18 . . 29_545 ?
C1 C2 C3 C3 172.4(3) . . . 29_545 ?
O1 C1 O1 Fe1 -16.3(8) 18 . . . ?
C2 C1 O1 Fe1 162.0(3) . . . . ?
O1 Fe1 O1 C1 89.3(3) 7 . . . ?
O1 Fe1 O1 C1 7.4(3) 2 . . . ?
O1 Fe1 O1 C1 -74.4(4) 8 . . . ?
N1 Fe1 O1 C1 -172.6(3) . . . . ?
Fe1 Fe1 O1 C1 7.4(3) 17 . . . ?
C4 C4 N1 C4 9.8(18) 3 . . 2 ?
C4 C4 N1 C4 70.6(4) 7 . . 2 ?
C4 C4 N1 C4 -70.6(4) 8 . . 2 ?
C4 C4 N1 C4 -60.8(19) 3 . . 7 ?
C4 C4 N1 C4 -141.3(9) 8 . . 7 ?
C4 C4 N1 C4 80.4(18) 3 . . 8 ?
C4 C4 N1 C4 141.3(9) 7 . . 8 ?
C4 C4 N1 C5 50(2) 3 . . 8 ?
C4 C4 N1 C5 110.4(10) 7 . . 8 ?
C4 C4 N1 C5 -30.9(7) 8 . . 8 ?
C4 C4 N1 C5 90(2) 3 . . . ?
C4 C4 N1 C5 151.2(6) 7 . . . ?
C4 C4 N1 C5 9.9(10) 8 . . . ?
C4 C4 N1 C5 -78(2) 3 . . 7 ?
C4 C4 N1 C5 -16.7(17) 7 . . 7 ?
C4 C4 N1 C5 -158.0(11) 8 . . 7 ?
C4 C4 N1 C5 -49.5(19) 3 . . 2 ?
C4 C4 N1 C5 11.3(6) 7 . . 2 ?
C4 C4 N1 C5 -130.0(9) 8 . . 2 ?
C4 C4 N1 C6 68.6(19) 3 . . . ?
C4 C4 N1 C6 129.5(8) 7 . . . ?
C4 C4 N1 C6 -11.8(6) 8 . . . ?
C4 C4 N1 C6 -27(2) 3 . . 8 ?
C4 C4 N1 C6 33.9(6) 7 . . 8 ?
C4 C4 N1 C6 -107.4(9) 8 . . 8 ?
C4 C4 N1 C6 -68.5(18) 3 . . 2 ?
C4 C4 N1 C6 -7.6(10) 7 . . 2 ?
C4 C4 N1 C6 -148.9(6) 8 . . 2 ?
C4 C4 N1 C6 94(2) 3 . . 7 ?
C4 C4 N1 C6 155.1(12) 7 . . 7 ?
C4 C4 N1 C6 13.8(18) 8 . . 7 ?
C5 C5 N1 C4 86.0(12) 6 . . 2 ?
C5 C5 N1 C4 130.3(9) 7 . . 2 ?
C5 C5 N1 C4 -13.4(6) 8 . . 2 ?
C5 C5 N1 C4 26.1(10) 4 . . 2 ?
C5 C5 N1 C4 -11.7(14) 6 . . 7 ?
C5 C5 N1 C4 32.6(7) 7 . . 7 ?
C5 C5 N1 C4 -111.2(10) 8 . . 7 ?
C5 C5 N1 C4 -71.7(11) 4 . . 7 ?
C5 C5 N1 C4 -50.2(12) 6 . . . ?
C5 C5 N1 C4 -5.9(10) 7 . . . ?
C5 C5 N1 C4 -149.7(7) 8 . . . ?
C5 C5 N1 C4 -110.2(11) 4 . . . ?
C5 C5 N1 C4 109.4(18) 6 . . 8 ?
C5 C5 N1 C4 153.7(11) 7 . . 8 ?
C5 C5 N1 C4 9.9(17) 8 . . 8 ?
C5 C5 N1 C4 49.4(13) 4 . . 8 ?
C5 C5 N1 C5 99.4(10) 6 . . 8 ?
C5 C5 N1 C5 143.7(9) 7 . . 8 ?
C5 C5 N1 C5 39.5(10) 4 . . 8 ?
C5 C5 N1 C5 -44.3(12) 6 . . 7 ?
C5 C5 N1 C5 -143.7(9) 8 . . 7 ?
C5 C5 N1 C5 -104.3(7) 4 . . 7 ?
C5 C5 N1 C5 27.6(10) 6 . . 2 ?
C5 C5 N1 C5 71.9(4) 7 . . 2 ?
C5 C5 N1 C5 -71.9(4) 8 . . 2 ?
C5 C5 N1 C5 -32.4(7) 4 . . 2 ?
C5 C5 N1 C6 104.9(13) 6 . . . ?
C5 C5 N1 C6 149.1(6) 7 . . . ?
C5 C5 N1 C6 5.4(9) 8 . . . ?
C5 C5 N1 C6 44.9(9) 4 . . . ?
C5 C5 N1 C6 64.8(14) 6 . . 8 ?
C5 C5 N1 C6 109.1(10) 7 . . 8 ?
C5 C5 N1 C6 -34.7(7) 8 . . 8 ?
C5 C5 N1 C6 4.8(12) 4 . . 8 ?
C5 C5 N1 C6 -31.8(12) 6 . . 2 ?
C5 C5 N1 C6 12.5(6) 7 . . 2 ?
C5 C5 N1 C6 -131.2(8) 8 . . 2 ?
C5 C5 N1 C6 -91.8(9) 4 . . 2 ?
C5 C5 N1 C6 -54.1(15) 6 . . 7 ?
C5 C5 N1 C6 -9.8(16) 7 . . 7 ?
C5 C5 N1 C6 -153.6(11) 8 . . 7 ?
C5 C5 N1 C6 -114.1(16) 4 . . 7 ?
C6 C6 N1 C4 59.9(16) 5 . . 2 ?
C6 C6 N1 C4 8.0(10) 8 . . 2 ?
C6 C6 N1 C4 149.0(6) 7 . . 2 ?
C6 C6 N1 C4 18.2(18) 5 . . 7 ?
C6 C6 N1 C4 -33.7(7) 8 . . 7 ?
C6 C6 N1 C4 107.3(9) 7 . . 7 ?
C6 C6 N1 C4 -77.5(17) 5 . . . ?
C6 C6 N1 C4 -129.4(7) 8 . . . ?
C6 C6 N1 C4 11.6(6) 7 . . . ?
C6 C6 N1 C4 -104(2) 5 . . 8 ?
C6 C6 N1 C4 -155.5(13) 8 . . 8 ?
C6 C6 N1 C4 -14.4(17) 7 . . 8 ?
C6 C6 N1 C5 69.5(19) 5 . . 8 ?
C6 C6 N1 C5 17.6(16) 8 . . 8 ?
C6 C6 N1 C5 158.7(12) 7 . . 8 ?
C6 C6 N1 C5 -98.7(17) 5 . . . ?
C6 C6 N1 C5 -150.7(6) 8 . . . ?
C6 C6 N1 C5 -9.6(9) 7 . . . ?
C6 C6 N1 C5 -56.3(17) 5 . . 7 ?
C6 C6 N1 C5 -108.2(10) 8 . . 7 ?
C6 C6 N1 C5 32.9(7) 7 . . 7 ?
C6 C6 N1 C5 41.7(17) 5 . . 2 ?
C6 C6 N1 C5 -10.2(6) 8 . . 2 ?
C6 C6 N1 C5 130.9(8) 7 . . 2 ?
C6 C6 N1 C6 51.9(17) 5 . . 8 ?
C6 C6 N1 C6 141.1(8) 7 . . 8 ?
C6 C6 N1 C6 -18.6(15) 5 . . 2 ?
C6 C6 N1 C6 -70.5(4) 8 . . 2 ?
C6 C6 N1 C6 70.5(4) 7 . . 2 ?
C6 C6 N1 C6 -89.2(15) 5 . . 7 ?
C6 C6 N1 C6 -141.1(8) 8 . . 7 ?
O2 C7 N2 C8 178.8(15) 29_455 . . . ?
O2 C7 N2 C8 -12(3) . . . . ?
O2 C7 N2 C8 12(3) 29_455 . . 29_455 ?
O2 C7 N2 C8 -178.8(15) . . . 29_455 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 950086'