# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3aa
_database_code_depnum_ccdc_archive 'CCDC 1057809'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H19 Cl3 N2'
_chemical_formula_weight         489.80

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'
Cl Cl 0.1484 0.1585 '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   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.043(2)
_cell_length_b                   10.807(2)
_cell_length_c                   13.279(3)
_cell_angle_alpha                106.641(5)
_cell_angle_beta                 90.549(5)
_cell_angle_gamma                107.250(5)
_cell_volume                     1181.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4059
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'

_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  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6438
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4059
_reflns_number_gt                3061
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.2000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4059
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2795
_refine_ls_wR_factor_gt          0.2302
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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 0.6506(4) 0.1094(4) 0.2586(3) 0.0602(9) Uani 1 1 d . . .
H1A H 0.6713 0.0670 0.3065 0.072 Uiso 1 1 calc R . .
C2 C 0.6900(5) 0.0712(5) 0.1560(4) 0.0855(14) Uani 1 1 d . . .
H2A H 0.7387 0.0045 0.1358 0.103 Uiso 1 1 calc R . .
C3 C 0.6573(6) 0.1314(6) 0.0843(3) 0.0964(17) Uani 1 1 d . . .
H3A H 0.6792 0.1027 0.0147 0.116 Uiso 1 1 calc R . .
C4 C 0.5916(5) 0.2352(5) 0.1158(3) 0.0882(15) Uani 1 1 d . . .
H4A H 0.5739 0.2797 0.0687 0.106 Uiso 1 1 calc R . .
C5 C 0.5529(4) 0.2716(4) 0.2173(3) 0.0594(9) Uani 1 1 d . . .
H5A H 0.5066 0.3399 0.2376 0.071 Uiso 1 1 calc R . .
C6 C 0.5804(3) 0.2103(3) 0.2901(2) 0.0429(7) Uani 1 1 d . . .
C7 C 0.5292(3) 0.2438(3) 0.3987(2) 0.0370(6) Uani 1 1 d . . .
C8 C 0.6093(3) 0.3652(3) 0.4798(2) 0.0374(6) Uani 1 1 d . . .
C9 C 0.8308(3) 0.5055(3) 0.4047(2) 0.0477(7) Uani 1 1 d . . .
H9A H 0.8083 0.4476 0.3357 0.057 Uiso 1 1 calc R . .
C10 C 0.9519(4) 0.6198(3) 0.4291(3) 0.0552(8) Uani 1 1 d . . .
H10A H 1.0131 0.6413 0.3769 0.066 Uiso 1 1 calc R . .
C11 C 0.9873(4) 0.7082(3) 0.5343(3) 0.0613(10) Uani 1 1 d . . .
H11A H 1.0716 0.7874 0.5508 0.074 Uiso 1 1 calc R . .
C12 C 0.8993(4) 0.6777(3) 0.6102(3) 0.0541(8) Uani 1 1 d . . .
H12A H 0.9244 0.7353 0.6792 0.065 Uiso 1 1 calc R . .
C13 C 0.7705(3) 0.5605(3) 0.5864(2) 0.0432(7) Uani 1 1 d . . .
C14 C 0.5678(3) 0.3925(3) 0.5829(2) 0.0383(7) Uani 1 1 d . . .
C15 C 0.4359(3) 0.3027(3) 0.6100(2) 0.0399(7) Uani 1 1 d . . .
C16 C 0.3863(4) 0.3279(3) 0.7124(2) 0.0511(8) Uani 1 1 d . . .
H16A H 0.4423 0.4055 0.7659 0.061 Uiso 1 1 calc R . .
C17 C 0.2572(4) 0.2395(4) 0.7335(3) 0.0596(9) Uani 1 1 d . . .
H17A H 0.2257 0.2567 0.8012 0.072 Uiso 1 1 calc R . .
C18 C 0.1721(4) 0.1234(4) 0.6538(3) 0.0567(9) Uani 1 1 d . . .
H18A H 0.0834 0.0635 0.6682 0.068 Uiso 1 1 calc R . .
C19 C 0.2187(3) 0.0974(3) 0.5547(2) 0.0450(7) Uani 1 1 d . . .
H19A H 0.1592 0.0201 0.5022 0.054 Uiso 1 1 calc R . .
C20 C 0.3532(3) 0.1828(3) 0.5288(2) 0.0396(7) Uani 1 1 d . . .
C21 C 0.4035(3) 0.1545(3) 0.4238(2) 0.0386(7) Uani 1 1 d . . .
C22 C 0.3167(3) 0.0256(3) 0.3427(2) 0.0393(7) Uani 1 1 d . . .
C23 C 0.3244(4) -0.0991(3) 0.3468(3) 0.0519(8) Uani 1 1 d . . .
H23A H 0.3824 -0.1026 0.4035 0.062 Uiso 1 1 calc R . .
C24 C 0.2481(4) -0.2183(3) 0.2685(3) 0.0574(9) Uani 1 1 d . . .
H24A H 0.2543 -0.3010 0.2729 0.069 Uiso 1 1 calc R . .
C25 C 0.1625(4) -0.2136(3) 0.1837(3) 0.0574(9) Uani 1 1 d . . .
H25A H 0.1103 -0.2934 0.1308 0.069 Uiso 1 1 calc R . .
C26 C 0.1544(4) -0.0924(4) 0.1774(2) 0.0559(8) Uani 1 1 d . . .
H26A H 0.0969 -0.0899 0.1200 0.067 Uiso 1 1 calc R . .
C27 C 0.2310(3) 0.0277(3) 0.2556(2) 0.0484(8) Uani 1 1 d . . .
H27A H 0.2253 0.1100 0.2499 0.058 Uiso 1 1 calc R . .
C28 C 0.1884(5) 0.3744(4) 0.1089(3) 0.0705(11) Uani 1 1 d . . .
H28A H 0.2466 0.4084 0.1791 0.085 Uiso 1 1 calc R . .
Cl1 Cl 0.2926(2) 0.46468(17) 0.02964(11) 0.1257(7) Uani 1 1 d . . .
Cl2 Cl 0.1606(2) 0.20210(14) 0.06040(11) 0.1173(6) Uani 1 1 d . . .
Cl3 Cl 0.00829(14) 0.40400(14) 0.12222(12) 0.1000(5) Uani 1 1 d . . .
N1 N 0.6689(3) 0.5130(2) 0.64847(19) 0.0447(6) Uani 1 1 d . . .
N2 N 0.7399(3) 0.4740(2) 0.48163(18) 0.0398(6) Uani 1 1 d . . .


_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 C6 1.387(4) . ?
C1 C2 1.389(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.372(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.496(4) . ?
C7 C21 1.369(4) . ?
C7 C8 1.421(4) . ?
C8 N2 1.392(4) . ?
C8 C14 1.394(4) . ?
C9 C10 1.338(4) . ?
C9 N2 1.373(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.418(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.345(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.396(4) . ?
C12 H12A 0.9300 . ?
C13 N1 1.329(4) . ?
C13 N2 1.407(4) . ?
C14 N1 1.385(3) . ?
C14 C15 1.420(4) . ?
C15 C16 1.414(4) . ?
C15 C20 1.418(4) . ?
C16 C17 1.361(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.392(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.363(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.405(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.448(4) . ?
C21 C22 1.481(4) . ?
C22 C23 1.386(4) . ?
C22 C27 1.396(4) . ?
C23 C24 1.381(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.382(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.359(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.387(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 Cl2 1.725(4) . ?
C28 Cl1 1.736(4) . ?
C28 Cl3 1.752(4) . ?
C28 H28A 0.9800 . ?

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
C6 C1 C2 120.3(4) . . ?
C6 C1 H1A 119.8 . . ?
C2 C1 H1A 119.8 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C7 122.2(3) . . ?
C1 C6 C7 119.6(3) . . ?
C21 C7 C8 117.5(2) . . ?
C21 C7 C6 120.1(2) . . ?
C8 C7 C6 122.3(2) . . ?
N2 C8 C14 105.4(2) . . ?
N2 C8 C7 132.2(2) . . ?
C14 C8 C7 122.4(2) . . ?
C10 C9 N2 119.9(3) . . ?
C10 C9 H9A 120.0 . . ?
N2 C9 H9A 120.0 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
N1 C13 C12 130.2(3) . . ?
N1 C13 N2 112.1(2) . . ?
C12 C13 N2 117.8(3) . . ?
N1 C14 C8 111.4(2) . . ?
N1 C14 C15 127.7(2) . . ?
C8 C14 C15 120.9(2) . . ?
C16 C15 C20 120.0(3) . . ?
C16 C15 C14 123.1(3) . . ?
C20 C15 C14 117.0(2) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 122.5(3) . . ?
C18 C19 H19A 118.8 . . ?
C20 C19 H19A 118.8 . . ?
C19 C20 C15 116.7(3) . . ?
C19 C20 C21 122.5(3) . . ?
C15 C20 C21 120.7(3) . . ?
C7 C21 C20 121.4(2) . . ?
C7 C21 C22 119.9(2) . . ?
C20 C21 C22 118.8(2) . . ?
C23 C22 C27 117.8(3) . . ?
C23 C22 C21 122.0(3) . . ?
C27 C22 C21 120.1(3) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 H27A 119.9 . . ?
C22 C27 H27A 119.9 . . ?
Cl2 C28 Cl1 112.8(2) . . ?
Cl2 C28 Cl3 110.0(2) . . ?
Cl1 C28 Cl3 109.1(2) . . ?
Cl2 C28 H28A 108.3 . . ?
Cl1 C28 H28A 108.3 . . ?
Cl3 C28 H28A 108.3 . . ?
C13 N1 C14 105.0(2) . . ?
C9 N2 C8 132.6(2) . . ?
C9 N2 C13 121.2(2) . . ?
C8 N2 C13 106.2(2) . . ?

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
C6 C1 C2 C3 -1.2(6) . . . . ?
C1 C2 C3 C4 3.1(7) . . . . ?
C2 C3 C4 C5 -3.2(7) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C4 C5 C6 C7 -176.1(3) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C1 C6 C7 176.0(3) . . . . ?
C5 C6 C7 C21 105.3(3) . . . . ?
C1 C6 C7 C21 -71.2(4) . . . . ?
C5 C6 C7 C8 -76.6(4) . . . . ?
C1 C6 C7 C8 107.0(3) . . . . ?
C21 C7 C8 N2 178.9(3) . . . . ?
C6 C7 C8 N2 0.6(5) . . . . ?
C21 C7 C8 C14 2.5(4) . . . . ?
C6 C7 C8 C14 -175.8(2) . . . . ?
N2 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 C12 C13 N1 -179.3(3) . . . . ?
C11 C12 C13 N2 2.1(4) . . . . ?
N2 C8 C14 N1 -0.8(3) . . . . ?
C7 C8 C14 N1 176.5(2) . . . . ?
N2 C8 C14 C15 178.8(2) . . . . ?
C7 C8 C14 C15 -3.9(4) . . . . ?
N1 C14 C15 C16 1.5(5) . . . . ?
C8 C14 C15 C16 -178.0(3) . . . . ?
N1 C14 C15 C20 -178.2(3) . . . . ?
C8 C14 C15 C20 2.3(4) . . . . ?
C20 C15 C16 C17 -1.5(5) . . . . ?
C14 C15 C16 C17 178.8(3) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C19 C20 C15 -2.9(4) . . . . ?
C18 C19 C20 C21 179.4(3) . . . . ?
C16 C15 C20 C19 3.1(4) . . . . ?
C14 C15 C20 C19 -177.2(2) . . . . ?
C16 C15 C20 C21 -179.2(3) . . . . ?
C14 C15 C20 C21 0.5(4) . . . . ?
C8 C7 C21 C20 0.5(4) . . . . ?
C6 C7 C21 C20 178.7(2) . . . . ?
C8 C7 C21 C22 -179.3(2) . . . . ?
C6 C7 C21 C22 -1.0(4) . . . . ?
C19 C20 C21 C7 175.7(3) . . . . ?
C15 C20 C21 C7 -1.9(4) . . . . ?
C19 C20 C21 C22 -4.6(4) . . . . ?
C15 C20 C21 C22 177.8(2) . . . . ?
C7 C21 C22 C23 108.8(3) . . . . ?
C20 C21 C22 C23 -71.0(4) . . . . ?
C7 C21 C22 C27 -67.4(4) . . . . ?
C20 C21 C22 C27 112.8(3) . . . . ?
C27 C22 C23 C24 -1.1(5) . . . . ?
C21 C22 C23 C24 -177.4(3) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C22 -0.6(5) . . . . ?
C23 C22 C27 C26 1.2(4) . . . . ?
C21 C22 C27 C26 177.5(3) . . . . ?
C12 C13 N1 C14 -179.1(3) . . . . ?
N2 C13 N1 C14 -0.4(3) . . . . ?
C8 C14 N1 C13 0.7(3) . . . . ?
C15 C14 N1 C13 -178.8(3) . . . . ?
C10 C9 N2 C8 179.8(3) . . . . ?
C10 C9 N2 C13 0.6(4) . . . . ?
C14 C8 N2 C9 -178.8(3) . . . . ?
C7 C8 N2 C9 4.3(5) . . . . ?
C14 C8 N2 C13 0.5(3) . . . . ?
C7 C8 N2 C13 -176.4(3) . . . . ?
N1 C13 N2 C9 179.4(2) . . . . ?
C12 C13 N2 C9 -1.8(4) . . . . ?
N1 C13 N2 C8 0.0(3) . . . . ?
C12 C13 N2 C8 178.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.122

#======================================================end of cif
