# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 N2'
_chemical_formula_weight         386.48

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   12.208(2)
_cell_length_b                   9.4997(19)
_cell_length_c                   19.300(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.62(3)
_cell_angle_gamma                90.00
_cell_volume                     2108.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      30.15

_exptl_crystal_description       Plane
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19225
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4818
_reflns_number_gt                2506
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAIRT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1483P)²+0.0000P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4818
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2584
_refine_ls_wR_factor_gt          0.2221
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
N1 N 0.2100(2) -0.2253(2) -0.12453(11) 0.0678(6) Uani 1 1 d . . .
N2 N 0.3306(3) -0.0726(3) -0.02713(15) 0.0977(9) Uani 1 1 d . . .
C1 C 0.2518(2) -0.2208(3) -0.18342(13) 0.0602(6) Uani 1 1 d . . .
C2 C 0.1548(2) -0.2155(3) -0.24753(14) 0.0614(6) Uani 1 1 d . . .
C3 C 0.0557(2) -0.2167(3) -0.22724(13) 0.0589(6) Uani 1 1 d . . .
C4 C 0.0909(2) -0.2228(2) -0.15126(11) 0.0498(5) Uani 1 1 d . . .
C5 C 0.1548(3) -0.2223(4) -0.32500(14) 0.0773(8) Uani 1 1 d . . .
H5A H 0.0813 -0.2576 -0.3565 0.116 Uiso 1 1 calc R . .
H5B H 0.2159 -0.2838 -0.3273 0.116 Uiso 1 1 calc R . .
H5C H 0.1674 -0.1297 -0.3409 0.116 Uiso 1 1 calc R . .
C6 C 0.2780(2) -0.2008(3) -0.04769(13) 0.0559(6) Uani 1 1 d . . .
C7 C 0.2889(3) -0.3025(3) 0.00203(14) 0.0738(8) Uani 1 1 d . . .
H7A H 0.2538 -0.3896 -0.0122 0.089 Uiso 1 1 calc R . .
C8 C 0.3519(3) -0.2769(4) 0.07358(18) 0.0885(9) Uani 1 1 d . . .
H8A H 0.3579 -0.3473 0.1082 0.106 Uiso 1 1 calc R . .
C9 C 0.4057(3) -0.1536(3) 0.09611(16) 0.0756(8) Uani 1 1 d . . .
H9A H 0.4492 -0.1395 0.1454 0.091 Uiso 1 1 calc R . .
C10 C 0.3959(3) -0.0514(4) 0.04676(17) 0.0843(9) Uani 1 1 d . . .
H10A H 0.4329 0.0345 0.0618 0.101 Uiso 1 1 calc R . .
C11 C 0.0181(2) -0.2103(3) -0.10621(13) 0.0611(6) Uani 1 1 d . . .
C12 C 0.0120(3) -0.3161(3) -0.06222(19) 0.0826(9) Uani 1 1 d . . .
H12A H 0.0550 -0.3976 -0.0604 0.099 Uiso 1 1 calc R . .
C13 C -0.0572(3) -0.3044(4) -0.0201(2) 0.1015(11) Uani 1 1 d . . .
H13A H -0.0599 -0.3780 0.0111 0.122 Uiso 1 1 calc R . .
C14 C -0.1225(3) -0.1877(4) -0.02247(18) 0.0891(10) Uani 1 1 d . . .
H14A H -0.1704 -0.1816 0.0061 0.107 Uiso 1 1 calc R . .
C15 C -0.1165(4) -0.0806(4) -0.0671(2) 0.1038(12) Uani 1 1 d . . .
H15A H -0.1596 0.0009 -0.0688 0.125 Uiso 1 1 calc R . .
C16 C -0.0469(3) -0.0918(4) -0.10992(18) 0.0898(10) Uani 1 1 d . . .
H16A H -0.0441 -0.0188 -0.1414 0.108 Uiso 1 1 calc R . .
C17 C 0.3744(2) -0.2300(3) -0.17709(14) 0.0661(7) Uani 1 1 d . . .
C18 C 0.4167(3) -0.1490(3) -0.22278(16) 0.0776(8) Uani 1 1 d . . .
H18A H 0.3672 -0.0867 -0.2559 0.093 Uiso 1 1 calc R . .
C19 C 0.5309(3) -0.1597(5) -0.2195(2) 0.0993(12) Uani 1 1 d . . .
H19A H 0.5580 -0.1050 -0.2503 0.119 Uiso 1 1 calc R . .
C20 C 0.6042(4) -0.2510(5) -0.1709(3) 0.1065(13) Uani 1 1 d . . .
H20A H 0.6807 -0.2600 -0.1696 0.128 Uiso 1 1 calc R . .
C21 C 0.5659(3) -0.3289(4) -0.1242(2) 0.1000(11) Uani 1 1 d . . .
H21A H 0.6168 -0.3886 -0.0902 0.120 Uiso 1 1 calc R . .
C22 C 0.4513(3) -0.3188(3) -0.12764(18) 0.0819(9) Uani 1 1 d . . .
H22A H 0.4255 -0.3730 -0.0960 0.098 Uiso 1 1 calc R . .
C23 C -0.0671(2) -0.2152(3) -0.27519(13) 0.0580(6) Uani 1 1 d . . .
C24 C -0.1455(3) -0.3164(3) -0.27066(15) 0.0682(7) Uani 1 1 d . . .
H24A H -0.1210 -0.3877 -0.2359 0.082 Uiso 1 1 calc R . .
C25 C -0.2586(3) -0.3135(3) -0.31641(17) 0.0776(8) Uani 1 1 d . . .
H25A H -0.3104 -0.3817 -0.3118 0.093 Uiso 1 1 calc R . .
C26 C -0.2964(3) -0.2109(3) -0.36906(17) 0.0795(8) Uani 1 1 d . . .
H26A H -0.3733 -0.2094 -0.4003 0.095 Uiso 1 1 calc R . .
C27 C -0.2198(3) -0.1110(3) -0.37503(18) 0.0822(9) Uani 1 1 d . . .
H27A H -0.2445 -0.0415 -0.4109 0.099 Uiso 1 1 calc R . .
C28 C -0.1064(3) -0.1123(3) -0.32845(15) 0.0688(7) Uani 1 1 d . . .
H28A H -0.0554 -0.0430 -0.3328 0.083 Uiso 1 1 calc R . .


_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
N1 C4 1.369(3) . ?
N1 C1 1.395(3) . ?
N1 C6 1.455(3) . ?
N2 C6 1.371(4) . ?
N2 C10 1.395(4) . ?
C1 C2 1.398(4) . ?
C1 C17 1.462(4) . ?
C2 C3 1.391(3) . ?
C2 C5 1.497(3) . ?
C3 C4 1.384(3) . ?
C3 C23 1.474(4) . ?
C4 C11 1.442(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.337(3) . ?
C7 C8 1.358(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.342(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.337(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.334(4) . ?
C11 C16 1.366(4) . ?
C12 C13 1.360(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.357(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.350(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.374(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C22 1.379(4) . ?
C17 C18 1.394(4) . ?
C18 C19 1.378(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.368(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.363(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.382(4) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.380(4) . ?
C23 C28 1.382(4) . ?
C24 C25 1.366(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.372(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.363(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.375(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?

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
C4 N1 C1 109.0(2) . . ?
C4 N1 C6 123.47(19) . . ?
C1 N1 C6 125.9(2) . . ?
C6 N2 C10 118.4(3) . . ?
N1 C1 C2 106.8(2) . . ?
N1 C1 C17 125.1(2) . . ?
C2 C1 C17 128.0(2) . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 C5 125.0(3) . . ?
C1 C2 C5 126.7(3) . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 C23 123.7(2) . . ?
C2 C3 C23 128.3(2) . . ?
N1 C4 C3 108.3(2) . . ?
N1 C4 C11 124.4(2) . . ?
C3 C4 C11 126.9(2) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 120.7(3) . . ?
C7 C6 N1 120.1(2) . . ?
N2 C6 N1 119.3(2) . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H8A 118.9 . . ?
C7 C8 H8A 118.9 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 N2 120.4(3) . . ?
C9 C10 H10A 119.8 . . ?
N2 C10 H10A 119.8 . . ?
C12 C11 C16 119.9(2) . . ?
C12 C11 C4 120.0(2) . . ?
C16 C11 C4 120.1(2) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C11 C16 C15 119.9(3) . . ?
C11 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C22 C17 C18 117.7(3) . . ?
C22 C17 C1 122.3(3) . . ?
C18 C17 C1 120.0(3) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C17 C22 C21 121.2(3) . . ?
C17 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C24 C23 C28 117.7(3) . . ?
C24 C23 C3 122.3(2) . . ?
C28 C23 C3 120.0(2) . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C23 121.0(3) . . ?
C27 C28 H28A 119.5 . . ?
C23 C28 H28A 119.5 . . ?

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
C4 N1 C1 C2 -0.1(3) . . . . ?
C6 N1 C1 C2 -165.7(2) . . . . ?
C4 N1 C1 C17 -176.2(2) . . . . ?
C6 N1 C1 C17 18.2(4) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
C17 C1 C2 C3 176.1(2) . . . . ?
N1 C1 C2 C5 -174.2(3) . . . . ?
C17 C1 C2 C5 1.8(4) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C5 C2 C3 C4 174.4(2) . . . . ?
C1 C2 C3 C23 -178.8(2) . . . . ?
C5 C2 C3 C23 -4.4(4) . . . . ?
C1 N1 C4 C3 0.1(3) . . . . ?
C6 N1 C4 C3 166.1(2) . . . . ?
C1 N1 C4 C11 -172.8(2) . . . . ?
C6 N1 C4 C11 -6.8(4) . . . . ?
C2 C3 C4 N1 0.0(3) . . . . ?
C23 C3 C4 N1 178.8(2) . . . . ?
C2 C3 C4 C11 172.6(2) . . . . ?
C23 C3 C4 C11 -8.6(4) . . . . ?
C10 N2 C6 C7 0.2(4) . . . . ?
C10 N2 C6 N1 -179.7(2) . . . . ?
C4 N1 C6 C7 77.6(3) . . . . ?
C1 N1 C6 C7 -118.8(3) . . . . ?
C4 N1 C6 N2 -102.6(3) . . . . ?
C1 N1 C6 N2 61.1(3) . . . . ?
N2 C6 C7 C8 0.7(4) . . . . ?
N1 C6 C7 C8 -179.4(3) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 N2 0.0(5) . . . . ?
C6 N2 C10 C9 -0.6(4) . . . . ?
N1 C4 C11 C12 -69.0(4) . . . . ?
C3 C4 C11 C12 119.6(3) . . . . ?
N1 C4 C11 C16 112.7(3) . . . . ?
C3 C4 C11 C16 -58.8(4) . . . . ?
C16 C11 C12 C13 -1.3(5) . . . . ?
C4 C11 C12 C13 -179.7(3) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C12 C11 C16 C15 1.5(5) . . . . ?
C4 C11 C16 C15 179.8(3) . . . . ?
C14 C15 C16 C11 -1.4(6) . . . . ?
N1 C1 C17 C22 38.8(4) . . . . ?
C2 C1 C17 C22 -136.5(3) . . . . ?
N1 C1 C17 C18 -142.2(3) . . . . ?
C2 C1 C17 C18 42.4(4) . . . . ?
C22 C17 C18 C19 1.3(4) . . . . ?
C1 C17 C18 C19 -177.7(3) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C19 C20 C21 C22 2.0(5) . . . . ?
C18 C17 C22 C21 -1.0(4) . . . . ?
C1 C17 C22 C21 178.0(3) . . . . ?
C20 C21 C22 C17 -0.6(5) . . . . ?
C4 C3 C23 C24 -53.6(4) . . . . ?
C2 C3 C23 C24 124.9(3) . . . . ?
C4 C3 C23 C28 128.3(3) . . . . ?
C2 C3 C23 C28 -53.1(4) . . . . ?
C28 C23 C24 C25 -1.1(4) . . . . ?
C3 C23 C24 C25 -179.2(2) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C23 0.7(5) . . . . ?
C24 C23 C28 C27 0.2(4) . . . . ?
C3 C23 C28 C27 178.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 1004595'
