# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       wangrui@lzu.edu.cn
_publ_contact_author_name        'Xianxing Jiang'
loop_
_publ_author_name
'Xianxing Jiang'
'Lipeng Wu'
'Long Wang'
'Shoulei Wang'
'Yanhong Xing'
'Zongyao Chen'
'Rui Wang'

data_p212121
_database_code_depnum_ccdc_archive 'CCDC 834600'
#TrackingRef '- P212121.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H17 Br O4'
_chemical_formula_weight         413.26
_chemical_absolute_configuration none

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'
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   P2(1)2(1)2(1)

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

_cell_length_a                   7.170(9)
_cell_length_b                   9.739(13)
_cell_length_c                   25.97(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1814(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2029
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_T_max  0.6449
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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            7494
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_sigmaI/netI    0.1413
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.29
_reflns_number_total             3277
_reflns_number_gt                2011
_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^)+(0.0372P)^2^+0.0000P] 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   -0.003(1)
_refine_ls_number_reflns         3277
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_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 1.19787(10) 0.46621(8) 0.24756(3) 0.0604(3) Uani 1 1 d . . .
C1 C 0.2718(11) 1.1791(8) 0.1444(3) 0.052(2) Uani 1 1 d . . .
H1 H 0.2618 1.2192 0.1767 0.062 Uiso 1 1 calc R . .
C2 C 0.2337(11) 1.2551(8) 0.1022(3) 0.063(2) Uani 1 1 d . . .
H2 H 0.1951 1.3457 0.1059 0.076 Uiso 1 1 calc R . .
C3 C 0.2522(11) 1.1979(8) 0.0530(3) 0.058(2) Uani 1 1 d . . .
H3 H 0.2355 1.2534 0.0242 0.070 Uiso 1 1 calc R . .
C4 C 0.2935(11) 1.0646(6) 0.0466(2) 0.0447(17) Uani 1 1 d . . .
H4 H 0.2973 1.0273 0.0136 0.054 Uiso 1 1 calc R . .
C5 C 0.3316(8) 0.9801(7) 0.0901(2) 0.0389(15) Uani 1 1 d . . .
C6 C 0.3266(9) 1.0396(8) 0.1405(2) 0.0379(16) Uani 1 1 d . . .
C7 C 0.3794(8) 0.8356(6) 0.0859(2) 0.0296(15) Uani 1 1 d . . .
C8 C 0.4279(9) 0.7588(7) 0.1275(2) 0.0334(15) Uani 1 1 d . . .
C9 C 0.4206(9) 0.8232(8) 0.1771(2) 0.0425(18) Uani 1 1 d . . .
H9 H 0.4517 0.7719 0.2060 0.051 Uiso 1 1 calc R . .
C10 C 0.3704(10) 0.9555(8) 0.1832(2) 0.048(2) Uani 1 1 d . . .
H10 H 0.3645 0.9923 0.2162 0.058 Uiso 1 1 calc R . .
C11 C 0.3462(9) 0.6362(6) 0.0345(2) 0.0318(16) Uani 1 1 d . . .
C12 C 0.5044(8) 0.5701(7) 0.06466(19) 0.0358(17) Uani 1 1 d . . .
H12A H 0.6234 0.6013 0.0514 0.043 Uiso 1 1 calc R . .
H12B H 0.4988 0.4710 0.0610 0.043 Uiso 1 1 calc R . .
C13 C 0.4861(9) 0.6097(7) 0.1219(2) 0.0364(16) Uani 1 1 d . . .
H13 H 0.3853 0.5537 0.1363 0.044 Uiso 1 1 calc R . .
C14 C 0.3592(9) 0.6048(7) -0.0239(2) 0.0347(16) Uani 1 1 d . . .
C15 C 0.3010(11) 0.4340(8) -0.0872(2) 0.055(2) Uani 1 1 d . . .
H15A H 0.2088 0.4824 -0.1069 0.082 Uiso 1 1 calc R . .
H15B H 0.2768 0.3372 -0.0888 0.082 Uiso 1 1 calc R . .
H15C H 0.4226 0.4527 -0.1010 0.082 Uiso 1 1 calc R . .
C16 C 0.6649(11) 0.5719(7) 0.1512(2) 0.0414(19) Uani 1 1 d . . .
C17 C 0.6942(11) 0.4378(7) 0.1701(2) 0.0416(17) Uani 1 1 d . . .
H17 H 0.6044 0.3709 0.1640 0.050 Uiso 1 1 calc R . .
C18 C 0.8521(10) 0.4032(8) 0.1975(2) 0.050(2) Uani 1 1 d . . .
H18 H 0.8685 0.3148 0.2103 0.060 Uiso 1 1 calc R . .
C19 C 0.9836(9) 0.5024(7) 0.2053(2) 0.0383(17) Uani 1 1 d . . .
C20 C 0.9642(10) 0.6331(8) 0.1855(2) 0.0472(19) Uani 1 1 d . . .
H20 H 1.0576 0.6980 0.1904 0.057 Uiso 1 1 calc R . .
C21 C 0.8047(10) 0.6670(8) 0.1581(2) 0.0460(18) Uani 1 1 d . . .
H21 H 0.7920 0.7547 0.1444 0.055 Uiso 1 1 calc R . .
O1 O 0.3673(6) 0.7838(4) 0.03661(13) 0.0344(11) Uani 1 1 d . . .
O2 O 0.1765(6) 0.5949(5) 0.05551(14) 0.0383(11) Uani 1 1 d . . .
H2A H 0.0928 0.6442 0.0445 0.057 Uiso 1 1 calc R . .
O3 O 0.4175(7) 0.6818(5) -0.05573(15) 0.0509(13) Uani 1 1 d . . .
O4 O 0.2932(7) 0.4796(5) -0.03349(13) 0.0486(12) 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
Br1 0.0492(4) 0.0704(5) 0.0616(4) 0.0023(4) -0.0177(4) 0.0127(4)
C1 0.042(5) 0.045(5) 0.070(5) -0.017(4) 0.003(4) -0.012(4)
C2 0.049(5) 0.045(5) 0.097(6) -0.010(5) 0.000(4) -0.005(4)
C3 0.052(6) 0.049(5) 0.073(5) 0.009(4) 0.002(4) -0.007(4)
C4 0.051(5) 0.025(4) 0.058(4) -0.003(3) 0.003(3) -0.009(4)
C5 0.028(4) 0.040(4) 0.048(3) 0.002(3) -0.002(3) -0.010(4)
C6 0.027(4) 0.041(4) 0.046(4) -0.003(3) -0.001(3) 0.001(4)
C7 0.017(3) 0.033(4) 0.039(3) -0.001(3) -0.002(3) -0.002(3)
C8 0.026(4) 0.037(4) 0.038(4) -0.004(3) -0.004(3) -0.003(3)
C9 0.035(4) 0.055(5) 0.038(4) 0.000(3) -0.006(3) -0.004(4)
C10 0.040(4) 0.059(5) 0.046(4) -0.020(4) 0.006(3) -0.016(5)
C11 0.033(4) 0.026(4) 0.037(3) 0.003(3) -0.005(3) 0.003(3)
C12 0.023(4) 0.035(5) 0.050(4) 0.003(3) -0.007(3) 0.002(3)
C13 0.028(4) 0.043(4) 0.038(3) 0.005(3) 0.002(3) -0.001(3)
C14 0.022(4) 0.040(4) 0.042(4) -0.001(3) -0.002(3) 0.005(3)
C15 0.061(5) 0.058(5) 0.046(4) -0.017(3) -0.006(4) -0.008(5)
C16 0.050(5) 0.042(5) 0.032(3) 0.005(3) -0.004(3) 0.003(4)
C17 0.042(4) 0.038(5) 0.045(3) -0.004(3) 0.000(3) -0.001(4)
C18 0.055(6) 0.040(4) 0.056(4) 0.006(3) -0.008(4) -0.003(4)
C19 0.034(4) 0.048(5) 0.033(3) 0.010(3) -0.001(3) 0.010(4)
C20 0.031(4) 0.054(5) 0.057(4) 0.006(4) -0.010(3) -0.009(4)
C21 0.032(4) 0.051(5) 0.055(4) 0.024(3) -0.006(3) 0.002(4)
O1 0.043(3) 0.026(3) 0.033(2) 0.0009(18) -0.0022(19) 0.001(2)
O2 0.026(3) 0.042(3) 0.046(2) 0.003(2) -0.002(2) 0.001(3)
O3 0.064(4) 0.046(3) 0.043(3) 0.003(2) 0.005(2) -0.014(3)
O4 0.069(3) 0.037(3) 0.040(2) -0.011(2) 0.001(2) -0.011(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
Br1 C19 1.920(6) . ?
C1 C2 1.350(9) . ?
C1 C6 1.418(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.342(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.425(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.433(8) . ?
C5 C7 1.452(9) . ?
C6 C10 1.414(9) . ?
C7 C8 1.358(8) . ?
C7 O1 1.380(7) . ?
C8 C9 1.434(8) . ?
C8 C13 1.518(9) . ?
C9 C10 1.347(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O2 1.393(7) . ?
C11 O1 1.446(7) . ?
C11 C12 1.521(8) . ?
C11 C14 1.550(8) . ?
C12 C13 1.540(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.536(9) . ?
C13 H13 0.9800 . ?
C14 O3 1.193(7) . ?
C14 O4 1.332(8) . ?
C15 O4 1.465(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.376(9) . ?
C16 C17 1.412(9) . ?
C17 C18 1.378(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(9) . ?
C20 C21 1.386(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
O2 H2A 0.8200 . ?

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
C2 C1 C6 121.6(7) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C1 C2 C3 120.2(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 C7 123.1(5) . . ?
C6 C5 C7 117.7(5) . . ?
C10 C6 C1 124.1(6) . . ?
C10 C6 C5 118.6(7) . . ?
C1 C6 C5 117.3(6) . . ?
C8 C7 O1 123.5(6) . . ?
C8 C7 C5 122.4(5) . . ?
O1 C7 C5 114.1(5) . . ?
C7 C8 C9 117.6(6) . . ?
C7 C8 C13 121.4(5) . . ?
C9 C8 C13 121.0(6) . . ?
C10 C9 C8 122.3(6) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C6 121.3(6) . . ?
C9 C10 H10 119.3 . . ?
C6 C10 H10 119.3 . . ?
O2 C11 O1 111.4(5) . . ?
O2 C11 C12 109.2(5) . . ?
O1 C11 C12 108.9(5) . . ?
O2 C11 C14 112.2(5) . . ?
O1 C11 C14 103.1(5) . . ?
C12 C11 C14 112.0(5) . . ?
C11 C12 C13 109.1(5) . . ?
C11 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C8 C13 C16 114.2(5) . . ?
C8 C13 C12 110.9(5) . . ?
C16 C13 C12 110.3(5) . . ?
C8 C13 H13 107.0 . . ?
C16 C13 H13 107.0 . . ?
C12 C13 H13 107.0 . . ?
O3 C14 O4 124.7(6) . . ?
O3 C14 C11 125.2(6) . . ?
O4 C14 C11 110.1(5) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.9(7) . . ?
C21 C16 C13 120.8(6) . . ?
C17 C16 C13 121.3(7) . . ?
C18 C17 C16 121.9(7) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 118.1(7) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 Br1 120.5(5) . . ?
C20 C19 Br1 117.6(6) . . ?
C19 C20 C21 119.6(7) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 120.5(6) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C7 O1 C11 113.9(4) . . ?
C11 O2 H2A 109.5 . . ?
C14 O4 C15 116.3(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
C6 C1 C2 C3 -1.6(11) . . . . ?
C1 C2 C3 C4 5.2(12) . . . . ?
C2 C3 C4 C5 -4.1(12) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C3 C4 C5 C7 -179.2(7) . . . . ?
C2 C1 C6 C10 179.2(7) . . . . ?
C2 C1 C6 C5 -2.9(11) . . . . ?
C4 C5 C6 C10 -178.0(6) . . . . ?
C7 C5 C6 C10 0.8(8) . . . . ?
C4 C5 C6 C1 3.9(9) . . . . ?
C7 C5 C6 C1 -177.3(6) . . . . ?
C4 C5 C7 C8 175.3(6) . . . . ?
C6 C5 C7 C8 -3.4(9) . . . . ?
C4 C5 C7 O1 -5.9(9) . . . . ?
C6 C5 C7 O1 175.3(5) . . . . ?
O1 C7 C8 C9 -175.2(5) . . . . ?
C5 C7 C8 C9 3.4(9) . . . . ?
O1 C7 C8 C13 4.3(9) . . . . ?
C5 C7 C8 C13 -177.1(6) . . . . ?
C7 C8 C9 C10 -0.9(10) . . . . ?
C13 C8 C9 C10 179.6(6) . . . . ?
C8 C9 C10 C6 -1.7(11) . . . . ?
C1 C6 C10 C9 179.6(7) . . . . ?
C5 C6 C10 C9 1.7(10) . . . . ?
O2 C11 C12 C13 -57.0(6) . . . . ?
O1 C11 C12 C13 64.7(6) . . . . ?
C14 C11 C12 C13 178.1(5) . . . . ?
C7 C8 C13 C16 132.5(6) . . . . ?
C9 C8 C13 C16 -48.1(8) . . . . ?
C7 C8 C13 C12 7.1(8) . . . . ?
C9 C8 C13 C12 -173.5(6) . . . . ?
C11 C12 C13 C8 -40.0(7) . . . . ?
C11 C12 C13 C16 -167.5(6) . . . . ?
O2 C11 C14 O3 135.7(7) . . . . ?
O1 C11 C14 O3 15.8(8) . . . . ?
C12 C11 C14 O3 -101.1(7) . . . . ?
O2 C11 C14 O4 -43.5(7) . . . . ?
O1 C11 C14 O4 -163.4(5) . . . . ?
C12 C11 C14 O4 79.7(7) . . . . ?
C8 C13 C16 C21 -31.7(8) . . . . ?
C12 C13 C16 C21 94.0(8) . . . . ?
C8 C13 C16 C17 150.6(6) . . . . ?
C12 C13 C16 C17 -83.7(7) . . . . ?
C21 C16 C17 C18 3.8(10) . . . . ?
C13 C16 C17 C18 -178.5(5) . . . . ?
C16 C17 C18 C19 -1.1(10) . . . . ?
C17 C18 C19 C20 -1.8(10) . . . . ?
C17 C18 C19 Br1 175.1(4) . . . . ?
C18 C19 C20 C21 2.1(11) . . . . ?
Br1 C19 C20 C21 -175.0(5) . . . . ?
C17 C16 C21 C20 -3.5(10) . . . . ?
C13 C16 C21 C20 178.8(6) . . . . ?
C19 C20 C21 C16 0.7(11) . . . . ?
C8 C7 O1 C11 20.4(8) . . . . ?
C5 C7 O1 C11 -158.3(5) . . . . ?
O2 C11 O1 C7 65.7(6) . . . . ?
C12 C11 O1 C7 -54.7(6) . . . . ?
C14 C11 O1 C7 -173.8(4) . . . . ?
O3 C14 O4 C15 2.4(10) . . . . ?
C11 C14 O4 C15 -178.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.29
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.083