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

#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_wb_mrq1_0m
#TrackingRef '18552_web_deposit_cif_file_0_Qi-Lin,Wang_1363271759.mo_wb_mrq1_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 Br N O3'
_chemical_formula_sum            'C19 H14 Br N O3'
_chemical_formula_weight         384.22
_chemical_absolute_configuration ad

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   6.6858(12)
_cell_length_b                   13.781(2)
_cell_length_c                   17.545(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1616.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8140
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      29.84

_exptl_crystal_description       piece
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3089
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15983
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         30.09
_reflns_number_total             4490
_reflns_number_gt                3886
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0393P)^2^+0.6611P] 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'
_refine_ls_abs_structure_Flack   0.030(9)
_refine_ls_number_reflns         4490
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Br1 Br -0.05505(4) 0.23712(2) 0.290659(18) 0.02411(9) Uani 1 1 d . . .
O1 O 0.4434(3) -0.10283(13) -0.04407(11) 0.0170(4) Uani 1 1 d . . .
O2 O 0.6700(3) -0.21205(15) -0.00480(13) 0.0237(5) Uani 1 1 d . . .
O3 O 0.5902(3) 0.07188(15) 0.03470(13) 0.0192(4) Uani 1 1 d . . .
C17 C 0.0421(5) 0.1347(2) 0.22844(15) 0.0168(5) Uani 1 1 d . . .
C16 C 0.2440(4) 0.1106(2) 0.23010(18) 0.0202(6) Uani 1 1 d . . .
H16 H 0.3325 0.1415 0.2648 0.024 Uiso 1 1 calc R . .
C15 C 0.3132(4) 0.0405(2) 0.18001(17) 0.0189(6) Uani 1 1 d . . .
H15 H 0.4512 0.0240 0.1803 0.023 Uiso 1 1 calc R . .
C14 C 0.1851(4) -0.0065(2) 0.12923(16) 0.0139(5) Uani 1 1 d . . .
C10 C 0.2584(4) -0.0780(2) 0.07035(16) 0.0135(5) Uani 1 1 d . . .
H10 H 0.1472 -0.1251 0.0613 0.016 Uiso 1 1 calc R . .
C3 C 0.3114(4) -0.0325(2) -0.00825(16) 0.0141(5) Uani 1 1 d . . .
C9 C 0.1433(4) -0.0032(2) -0.05992(16) 0.0150(5) Uani 1 1 d . . .
C8 C 0.1674(4) 0.0945(2) -0.07872(16) 0.0160(5) Uani 1 1 d . . .
C7 C 0.0328(5) 0.1430(2) -0.12460(18) 0.0228(6) Uani 1 1 d . . .
H7 H 0.0501 0.2096 -0.1369 0.027 Uiso 1 1 calc R . .
C6 C -0.1320(5) 0.0895(3) -0.15253(18) 0.0243(7) Uani 1 1 d . . .
H6 H -0.2265 0.1203 -0.1849 0.029 Uiso 1 1 calc R . .
C12 C 0.5350(4) -0.15746(18) 0.01080(17) 0.0165(5) Uani 1 1 d . . .
C11 C 0.4440(4) -0.13689(18) 0.08599(16) 0.0163(5) Uani 1 1 d . . .
C13 C 0.5236(4) -0.1691(2) 0.15030(18) 0.0211(6) Uani 1 1 d . . .
H13A H 0.6427 -0.2067 0.1490 0.025 Uiso 1 1 calc R . .
H13B H 0.4616 -0.1547 0.1977 0.025 Uiso 1 1 calc R . .
C5 C -0.1579(5) -0.0074(2) -0.13353(18) 0.0236(6) Uani 1 1 d . . .
H5 H -0.2705 -0.0418 -0.1525 0.028 Uiso 1 1 calc R . .
C4 C -0.0198(4) -0.0550(2) -0.08655(16) 0.0186(6) Uani 1 1 d . . .
H4 H -0.0377 -0.1212 -0.0733 0.022 Uiso 1 1 calc R . .
N1 N 0.3412(4) 0.13181(17) -0.04349(15) 0.0174(5) Uani 1 1 d . . .
C20 C 0.4248(4) 0.2273(2) -0.05896(18) 0.0223(6) Uani 1 1 d . . .
H20A H 0.5516 0.2346 -0.0315 0.033 Uiso 1 1 calc R . .
H20B H 0.3308 0.2774 -0.0420 0.033 Uiso 1 1 calc R . .
H20C H 0.4485 0.2343 -0.1138 0.033 Uiso 1 1 calc R . .
C2 C 0.4340(4) 0.06281(18) -0.00109(16) 0.0150(5) Uani 1 1 d . . .
C19 C -0.0186(4) 0.0165(2) 0.13125(17) 0.0159(6) Uani 1 1 d . . .
H19 H -0.1087 -0.0168 0.0986 0.019 Uiso 1 1 calc R . .
C18 C -0.0908(4) 0.0873(2) 0.18038(17) 0.0179(6) Uani 1 1 d . . .
H18 H -0.2292 0.1030 0.1811 0.021 Uiso 1 1 calc R . .

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
Br1 0.02291(13) 0.02446(15) 0.02495(15) -0.00756(12) 0.00189(12) 0.00589(12)
O1 0.0175(9) 0.0134(9) 0.0202(10) -0.0014(7) 0.0045(9) 0.0022(9)
O2 0.0206(10) 0.0159(11) 0.0345(13) -0.0023(9) 0.0050(10) 0.0057(8)
O3 0.0125(9) 0.0175(10) 0.0277(11) 0.0019(8) -0.0046(8) -0.0027(7)
C17 0.0188(13) 0.0161(12) 0.0156(13) -0.0016(9) 0.0012(11) 0.0043(12)
C16 0.0142(12) 0.0223(15) 0.0240(16) -0.0071(12) -0.0043(11) 0.0018(11)
C15 0.0129(12) 0.0217(15) 0.0219(14) -0.0051(12) -0.0016(11) 0.0011(11)
C14 0.0127(12) 0.0114(12) 0.0177(13) 0.0000(11) 0.0006(11) -0.0004(10)
C10 0.0124(11) 0.0130(13) 0.0150(13) 0.0004(10) -0.0008(10) -0.0011(10)
C3 0.0123(11) 0.0105(12) 0.0196(14) -0.0012(10) 0.0003(10) -0.0005(9)
C9 0.0146(12) 0.0173(14) 0.0131(13) -0.0025(10) 0.0000(10) -0.0011(10)
C8 0.0130(12) 0.0174(13) 0.0176(13) -0.0002(11) -0.0006(10) 0.0004(10)
C7 0.0208(14) 0.0247(15) 0.0231(15) 0.0042(12) -0.0021(13) 0.0036(13)
C6 0.0166(13) 0.0386(19) 0.0177(15) 0.0039(14) -0.0012(12) 0.0041(13)
C12 0.0161(12) 0.0106(12) 0.0227(14) 0.0003(10) -0.0001(12) -0.0021(10)
C11 0.0134(11) 0.0103(11) 0.0252(14) -0.0010(10) 0.0027(12) -0.0005(11)
C13 0.0175(13) 0.0171(13) 0.0286(16) 0.0019(11) 0.0006(12) -0.0002(10)
C5 0.0147(13) 0.0341(18) 0.0218(15) -0.0042(13) -0.0018(12) -0.0034(12)
C4 0.0186(14) 0.0227(14) 0.0144(13) -0.0017(11) -0.0010(11) -0.0039(11)
N1 0.0156(11) 0.0124(11) 0.0242(13) 0.0042(10) -0.0037(10) -0.0029(9)
C20 0.0209(13) 0.0133(12) 0.0326(16) 0.0048(11) -0.0008(12) -0.0019(12)
C2 0.0138(11) 0.0123(11) 0.0190(13) 0.0003(9) 0.0004(12) 0.0008(11)
C19 0.0130(13) 0.0159(13) 0.0187(13) 0.0000(11) -0.0023(10) -0.0010(9)
C18 0.0133(13) 0.0168(14) 0.0236(14) 0.0023(11) 0.0013(10) 0.0006(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
Br1 C17 1.899(3) . ?
O1 C12 1.367(3) . ?
O1 C3 1.454(3) . ?
O2 C12 1.206(3) . ?
O3 C2 1.225(3) . ?
C17 C18 1.388(4) . ?
C17 C16 1.391(4) . ?
C16 C15 1.386(4) . ?
C16 H16 0.9500 . ?
C15 C14 1.395(4) . ?
C15 H15 0.9500 . ?
C14 C19 1.399(4) . ?
C14 C10 1.509(4) . ?
C10 C11 1.508(4) . ?
C10 C3 1.555(4) . ?
C10 H10 1.0000 . ?
C3 C9 1.499(4) . ?
C3 C2 1.554(4) . ?
C9 C4 1.385(4) . ?
C9 C8 1.395(4) . ?
C8 C7 1.380(4) . ?
C8 N1 1.413(4) . ?
C7 C6 1.413(5) . ?
C7 H7 0.9500 . ?
C6 C5 1.387(5) . ?
C6 H6 0.9500 . ?
C12 C11 1.480(4) . ?
C11 C13 1.324(4) . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C5 C4 1.401(4) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
N1 C2 1.358(3) . ?
N1 C20 1.456(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 C18 1.389(4) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?

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
C12 O1 C3 109.6(2) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 Br1 118.7(2) . . ?
C16 C17 Br1 119.8(2) . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C14 C19 118.4(3) . . ?
C15 C14 C10 122.7(2) . . ?
C19 C14 C10 118.8(3) . . ?
C11 C10 C14 119.6(2) . . ?
C11 C10 C3 101.0(2) . . ?
C14 C10 C3 114.7(2) . . ?
C11 C10 H10 106.9 . . ?
C14 C10 H10 106.9 . . ?
C3 C10 H10 106.9 . . ?
O1 C3 C9 111.9(2) . . ?
O1 C3 C2 106.2(2) . . ?
C9 C3 C2 102.5(2) . . ?
O1 C3 C10 104.7(2) . . ?
C9 C3 C10 118.3(2) . . ?
C2 C3 C10 112.9(2) . . ?
C4 C9 C8 120.5(3) . . ?
C4 C9 C3 131.0(3) . . ?
C8 C9 C3 108.5(3) . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 N1 128.0(3) . . ?
C9 C8 N1 110.0(2) . . ?
C8 C7 C6 117.3(3) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
O2 C12 O1 121.3(3) . . ?
O2 C12 C11 129.0(3) . . ?
O1 C12 C11 109.7(2) . . ?
C13 C11 C12 122.0(3) . . ?
C13 C11 C10 131.8(3) . . ?
C12 C11 C10 106.2(2) . . ?
C11 C13 H13A 120.0 . . ?
C11 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C9 C4 C5 118.5(3) . . ?
C9 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C2 N1 C8 111.2(2) . . ?
C2 N1 C20 124.0(2) . . ?
C8 N1 C20 124.3(2) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C2 N1 126.8(3) . . ?
O3 C2 C3 125.3(2) . . ?
N1 C2 C3 107.9(2) . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?

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
C18 C17 C16 C15 2.8(5) . . . . ?
Br1 C17 C16 C15 -175.3(2) . . . . ?
C17 C16 C15 C14 -0.7(5) . . . . ?
C16 C15 C14 C19 -2.0(5) . . . . ?
C16 C15 C14 C10 175.6(3) . . . . ?
C15 C14 C10 C11 29.2(4) . . . . ?
C19 C14 C10 C11 -153.3(3) . . . . ?
C15 C14 C10 C3 -91.0(3) . . . . ?
C19 C14 C10 C3 86.5(3) . . . . ?
C12 O1 C3 C9 -153.9(2) . . . . ?
C12 O1 C3 C2 95.0(3) . . . . ?
C12 O1 C3 C10 -24.6(3) . . . . ?
C11 C10 C3 O1 29.3(3) . . . . ?
C14 C10 C3 O1 159.3(2) . . . . ?
C11 C10 C3 C9 154.7(2) . . . . ?
C14 C10 C3 C9 -75.3(3) . . . . ?
C11 C10 C3 C2 -85.7(3) . . . . ?
C14 C10 C3 C2 44.3(3) . . . . ?
O1 C3 C9 C4 68.6(4) . . . . ?
C2 C3 C9 C4 -178.1(3) . . . . ?
C10 C3 C9 C4 -53.2(4) . . . . ?
O1 C3 C9 C8 -113.6(3) . . . . ?
C2 C3 C9 C8 -0.3(3) . . . . ?
C10 C3 C9 C8 124.6(3) . . . . ?
C4 C9 C8 C7 -0.6(5) . . . . ?
C3 C9 C8 C7 -178.7(3) . . . . ?
C4 C9 C8 N1 178.6(3) . . . . ?
C3 C9 C8 N1 0.5(3) . . . . ?
C9 C8 C7 C6 -0.3(5) . . . . ?
N1 C8 C7 C6 -179.3(3) . . . . ?
C8 C7 C6 C5 0.9(5) . . . . ?
C3 O1 C12 O2 -170.4(2) . . . . ?
C3 O1 C12 C11 9.1(3) . . . . ?
O2 C12 C11 C13 9.6(5) . . . . ?
O1 C12 C11 C13 -169.9(3) . . . . ?
O2 C12 C11 C10 -169.7(3) . . . . ?
O1 C12 C11 C10 10.8(3) . . . . ?
C14 C10 C11 C13 29.7(4) . . . . ?
C3 C10 C11 C13 156.6(3) . . . . ?
C14 C10 C11 C12 -151.1(2) . . . . ?
C3 C10 C11 C12 -24.2(3) . . . . ?
C7 C6 C5 C4 -0.6(5) . . . . ?
C8 C9 C4 C5 0.9(4) . . . . ?
C3 C9 C4 C5 178.5(3) . . . . ?
C6 C5 C4 C9 -0.3(5) . . . . ?
C7 C8 N1 C2 178.6(3) . . . . ?
C9 C8 N1 C2 -0.5(3) . . . . ?
C7 C8 N1 C20 -9.3(5) . . . . ?
C9 C8 N1 C20 171.6(3) . . . . ?
C8 N1 C2 O3 178.1(3) . . . . ?
C20 N1 C2 O3 6.0(5) . . . . ?
C8 N1 C2 C3 0.3(3) . . . . ?
C20 N1 C2 C3 -171.8(3) . . . . ?
O1 C3 C2 O3 -60.3(4) . . . . ?
C9 C3 C2 O3 -177.8(3) . . . . ?
C10 C3 C2 O3 53.8(4) . . . . ?
O1 C3 C2 N1 117.5(2) . . . . ?
C9 C3 C2 N1 0.0(3) . . . . ?
C10 C3 C2 N1 -128.4(2) . . . . ?
C15 C14 C19 C18 2.7(4) . . . . ?
C10 C14 C19 C18 -175.0(3) . . . . ?
C16 C17 C18 C19 -2.1(4) . . . . ?
Br1 C17 C18 C19 176.0(2) . . . . ?
C14 C19 C18 C17 -0.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        30.09
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.094


_database_code_depnum_ccdc_archive 'CCDC 929297'