# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Leyong Wang'
_publ_contact_author_email       guanyangf@163.com
_publ_author_name                'Leyong Wang'

data_1
_database_code_depnum_ccdc_archive 'CCDC 869084'
#TrackingRef '- x-ray data of 1a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C60 H51 N7 O9), H2 O'
_chemical_formula_sum            'C120 H104 N14 O19'
_chemical_formula_weight         2046.17

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'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   'R-3 '
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.2892(9)
_cell_length_b                   20.2892(9)
_cell_length_c                   23.219(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8277.6(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3259
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.51

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3222
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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            16687
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3618
_reflns_number_gt                2524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.06P)^2^+1.99P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3618
_refine_ls_number_parameters     237
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.58827(14) 1.19085(13) 0.41216(11) 0.0654(6) Uani 1 1 d . . .
H1 H 0.5761 1.2242 0.4304 0.079 Uiso 1 1 calc R . .
C2 C 0.60370(13) 1.14876(13) 0.38911(10) 0.0591(6) Uani 1 1 d . . .
C3 C 0.62118(12) 1.09557(12) 0.35943(9) 0.0529(5) Uani 1 1 d . . .
H3A H 0.6751 1.1211 0.3505 0.064 Uiso 1 1 calc R . .
H3B H 0.6098 1.0532 0.3848 0.064 Uiso 1 1 calc R . .
C4 C 0.50368(10) 1.01061(11) 0.31168(8) 0.0466(5) Uani 1 1 d . . .
C5 C 0.46514(11) 0.98246(11) 0.36279(9) 0.0486(5) Uani 1 1 d . . .
H5 H 0.4888 1.0010 0.3981 0.058 Uiso 1 1 calc R . .
C6 C 0.38968(10) 0.92536(10) 0.35939(8) 0.0404(4) Uani 1 1 d . . .
C7 C 0.35377(11) 0.89613(11) 0.30791(8) 0.0448(4) Uani 1 1 d . . .
H7 H 0.3031 0.8575 0.3069 0.054 Uiso 1 1 calc R . .
C8 C 0.39482(10) 0.92557(10) 0.25696(8) 0.0395(4) Uani 1 1 d . . .
C9 C 0.46961(11) 0.98395(11) 0.25855(8) 0.0476(5) Uani 1 1 d . . .
H9 H 0.4965 1.0049 0.2247 0.057 Uiso 1 1 calc R . .
C10 C 0.37651(10) 0.91104(11) 0.46267(8) 0.0405(4) Uani 1 1 d . . .
H10A H 0.4251 0.9127 0.4625 0.049 Uiso 1 1 calc R . .
H10B H 0.3435 0.8720 0.4898 0.049 Uiso 1 1 calc R . .
C11 C 0.38756(13) 0.98279(13) 0.48135(10) 0.0626(6) Uani 1 1 d . . .
C12 C 0.39483(13) 1.04134(13) 0.49502(11) 0.0660(6) Uani 1 1 d . . .
H12 H 0.4006 1.0881 0.5059 0.079 Uiso 1 1 calc R . .
C13 C 0.38653(10) 0.89772(10) 0.15229(8) 0.0420(4) Uani 1 1 d . . .
C14 C 0.35220(10) 0.86147(11) 0.05094(8) 0.0422(4) Uani 1 1 d . . .
C15 C 0.32460(10) 0.79259(10) 0.02295(8) 0.0414(4) Uani 1 1 d . . .
H15 H 0.2978 0.7475 0.0436 0.050 Uiso 1 1 calc R . .
C16 C 0.33631(10) 0.78983(10) -0.03552(8) 0.0412(4) Uani 1 1 d . . .
C17 C 0.37937(10) 0.85680(10) -0.06483(8) 0.0407(4) Uani 1 1 d . . .
H17 H 0.3892 0.8557 -0.1038 0.049 Uiso 1 1 calc R . .
C18 C 0.40823(10) 0.92611(11) -0.03667(9) 0.0454(4) Uani 1 1 d . . .
H18 H 0.4373 0.9711 -0.0569 0.055 Uiso 1 1 calc R . .
C19 C 0.39426(11) 0.92880(11) 0.02070(9) 0.0446(4) Uani 1 1 d . . .
H19 H 0.4128 0.9754 0.0392 0.054 Uiso 1 1 calc R . .
C20 C 0.30166(11) 0.71348(11) -0.06563(9) 0.0440(4) Uani 1 1 d . . .
H20A H 0.2471 0.6862 -0.0593 0.053 Uiso 1 1 calc R . .
H20B H 0.3104 0.7217 -0.1067 0.053 Uiso 1 1 calc R . .
N1 N 0.3333 0.6667 -0.04522(11) 0.0359(5) Uani 1 3 d S . .
N2 N 0.33429(9) 0.86188(9) 0.11039(7) 0.0439(4) Uani 1 1 d D . .
H2 H 0.2869(3) 0.8381(11) 0.1181(9) 0.053 Uiso 1 1 d D . .
N3 N 0.35557(9) 0.89328(9) 0.20502(7) 0.0424(4) Uani 1 1 d D . .
H3 H 0.3072(2) 0.8682(10) 0.2066(9) 0.051 Uiso 1 1 d D . .
O1 O 0.45569(7) 0.93053(7) 0.14289(6) 0.0462(3) Uani 1 1 d . . .
O2 O 0.34402(7) 0.89140(7) 0.40706(5) 0.0418(3) Uani 1 1 d . . .
O3 O 0.57875(8) 1.06764(8) 0.30785(6) 0.0548(4) Uani 1 1 d . . .
O1W O 0.3333 0.6667 0.1667 0.0584(9) Uani 1 6 d S . .
H1WB H 0.2881 0.6488 0.1790 0.070 Uiso 0.1667 1 d PR . .
H1WA H 0.3517 0.6397 0.1789 0.070 Uiso 0.1667 1 d PR . .

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 0.0652(14) 0.0593(14) 0.0607(15) -0.0200(11) -0.0160(11) 0.0228(12)
C2 0.0547(12) 0.0567(13) 0.0505(13) -0.0173(10) -0.0135(10) 0.0164(10)
C3 0.0527(12) 0.0528(11) 0.0471(12) -0.0131(9) -0.0205(9) 0.0217(10)
C4 0.0407(10) 0.0503(11) 0.0428(10) -0.0101(8) -0.0064(8) 0.0181(8)
C5 0.0518(11) 0.0539(11) 0.0403(10) -0.0088(8) -0.0065(8) 0.0265(9)
C6 0.0440(10) 0.0427(10) 0.0419(10) -0.0036(7) 0.0004(8) 0.0272(8)
C7 0.0397(10) 0.0431(10) 0.0504(12) -0.0078(8) -0.0015(8) 0.0198(8)
C8 0.0414(9) 0.0416(9) 0.0421(10) -0.0089(7) -0.0035(7) 0.0258(8)
C9 0.0457(10) 0.0495(11) 0.0436(11) -0.0099(8) -0.0038(8) 0.0207(9)
C10 0.0439(9) 0.0583(11) 0.0422(10) 0.0081(8) 0.0002(7) 0.0428(9)
C11 0.0553(13) 0.0504(12) 0.0611(14) -0.0196(10) 0.0035(10) 0.0107(10)
C12 0.0624(14) 0.0540(13) 0.0648(15) -0.0172(11) 0.0110(11) 0.0165(11)
C13 0.0453(10) 0.0445(10) 0.0426(11) -0.0041(8) -0.0025(8) 0.0270(9)
C14 0.0367(9) 0.0472(10) 0.0438(10) -0.0063(8) -0.0039(8) 0.0217(8)
C15 0.0398(9) 0.0429(9) 0.0397(10) 0.0020(7) -0.0012(7) 0.0192(8)
C16 0.0477(10) 0.0415(9) 0.0378(10) -0.0003(7) -0.0056(8) 0.0249(8)
C17 0.0429(10) 0.0470(10) 0.0410(10) 0.0058(8) -0.0010(7) 0.0292(9)
C18 0.0405(10) 0.0426(10) 0.0564(12) 0.0118(8) 0.0018(8) 0.0231(8)
C19 0.0476(10) 0.0410(10) 0.0518(12) -0.0054(8) -0.0079(8) 0.0271(9)
C20 0.0454(10) 0.0452(10) 0.0425(10) -0.0025(8) -0.0088(8) 0.0233(8)
N1 0.0348(8) 0.0348(8) 0.0380(14) 0.000 0.000 0.0174(4)
N2 0.0398(8) 0.0482(9) 0.0418(9) -0.0122(7) -0.0008(7) 0.0205(7)
N3 0.0381(8) 0.0450(9) 0.0424(9) -0.0124(7) -0.0036(7) 0.0195(7)
O1 0.0463(8) 0.0521(8) 0.0465(8) -0.0071(6) -0.0031(6) 0.0292(6)
O2 0.0475(7) 0.0399(7) 0.0404(7) -0.0036(5) 0.0026(5) 0.0237(6)
O3 0.0492(8) 0.0499(8) 0.0442(8) -0.0189(6) -0.0082(6) 0.0091(6)
O1W 0.0617(13) 0.0617(13) 0.052(2) 0.000 0.000 0.0309(7)

_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 C2 1.175(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.466(3) . ?
C3 O3 1.417(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.378(3) . ?
C4 O3 1.380(2) . ?
C4 C9 1.385(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(3) . ?
C6 O2 1.386(2) . ?
C7 C8 1.397(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(3) . ?
C8 N3 1.413(2) . ?
C9 H9 0.9300 . ?
C10 O2 1.413(2) . ?
C10 C11 1.425(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.166(3) . ?
C12 H12 0.9300 . ?
C13 O1 1.235(2) . ?
C13 N2 1.352(2) . ?
C13 N3 1.358(2) . ?
C14 C15 1.381(3) . ?
C14 C19 1.386(3) . ?
C14 N2 1.429(2) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(3) . ?
C16 C20 1.514(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N1 1.4664(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N1 C20 1.4664(19) 2_665 ?
N1 C20 1.4664(19) 3_565 ?
N2 H2 0.851(3) . ?
N3 H3 0.850(3) . ?
O1W H1WB 0.8499 . ?
O1W H1WA 0.8500 . ?

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 H1 180.0 . . ?
C1 C2 C3 178.5(2) . . ?
O3 C3 C2 111.68(17) . . ?
O3 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
O3 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 O3 124.23(16) . . ?
C5 C4 C9 122.42(18) . . ?
O3 C4 C9 113.34(17) . . ?
C4 C5 C6 117.27(18) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C7 C6 C5 122.53(18) . . ?
C7 C6 O2 113.76(16) . . ?
C5 C6 O2 123.70(17) . . ?
C6 C7 C8 118.62(18) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 120.55(17) . . ?
C9 C8 N3 122.88(17) . . ?
C7 C8 N3 116.56(16) . . ?
C8 C9 C4 118.56(18) . . ?
C8 C9 H9 120.7 . . ?
C4 C9 H9 120.7 . . ?
O2 C10 C11 112.26(16) . . ?
O2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
O2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 177.5(3) . . ?
C11 C12 H12 180.0 . . ?
O1 C13 N2 122.44(17) . . ?
O1 C13 N3 123.93(17) . . ?
N2 C13 N3 113.63(16) . . ?
C15 C14 C19 119.84(18) . . ?
C15 C14 N2 119.02(17) . . ?
C19 C14 N2 121.10(17) . . ?
C14 C15 C16 120.76(17) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.91(17) . . ?
C17 C16 C20 121.57(17) . . ?
C15 C16 C20 119.53(17) . . ?
C16 C17 C18 120.44(18) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.56(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 119.42(18) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
N1 C20 C16 112.56(15) . . ?
N1 C20 H20A 109.1 . . ?
C16 C20 H20A 109.1 . . ?
N1 C20 H20B 109.1 . . ?
C16 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C20 N1 C20 110.08(12) . 2_665 ?
C20 N1 C20 110.08(12) . 3_565 ?
C20 N1 C20 110.08(12) 2_665 3_565 ?
C13 N2 C14 124.42(16) . . ?
C13 N2 H2 120.8(16) . . ?
C14 N2 H2 114.8(15) . . ?
C13 N3 C8 127.16(16) . . ?
C13 N3 H3 115.8(15) . . ?
C8 N3 H3 117.0(15) . . ?
C6 O2 C10 119.21(14) . . ?
C4 O3 C3 118.42(16) . . ?
H1WB O1W H1WA 109.8 . . ?

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
O3 C4 C5 C6 179.64(18) . . . . ?
C9 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C4 C5 C6 O2 179.65(16) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
O2 C6 C7 C8 -179.22(15) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C6 C7 C8 N3 179.56(16) . . . . ?
C7 C8 C9 C4 2.3(3) . . . . ?
N3 C8 C9 C4 -178.51(17) . . . . ?
C5 C4 C9 C8 -1.8(3) . . . . ?
O3 C4 C9 C8 178.64(17) . . . . ?
C19 C14 C15 C16 -2.1(3) . . . . ?
N2 C14 C15 C16 175.59(16) . . . . ?
C14 C15 C16 C17 3.4(3) . . . . ?
C14 C15 C16 C20 -176.66(16) . . . . ?
C15 C16 C17 C18 -2.4(3) . . . . ?
C20 C16 C17 C18 177.71(16) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C14 1.3(3) . . . . ?
C15 C14 C19 C18 -0.3(3) . . . . ?
N2 C14 C19 C18 -177.94(16) . . . . ?
C17 C16 C20 N1 115.0(2) . . . . ?
C15 C16 C20 N1 -65.0(2) . . . . ?
C16 C20 N1 C20 167.16(15) . . . 2_665 ?
C16 C20 N1 C20 -71.3(3) . . . 3_565 ?
O1 C13 N2 C14 -3.8(3) . . . . ?
N3 C13 N2 C14 176.82(16) . . . . ?
C15 C14 N2 C13 125.7(2) . . . . ?
C19 C14 N2 C13 -56.6(3) . . . . ?
O1 C13 N3 C8 1.6(3) . . . . ?
N2 C13 N3 C8 -179.04(16) . . . . ?
C9 C8 N3 C13 18.7(3) . . . . ?
C7 C8 N3 C13 -162.12(18) . . . . ?
C7 C6 O2 C10 173.63(14) . . . . ?
C5 C6 O2 C10 -5.0(2) . . . . ?
C11 C10 O2 C6 77.54(19) . . . . ?
C5 C4 O3 C3 4.9(3) . . . . ?
C9 C4 O3 C3 -175.47(17) . . . . ?
C2 C3 O3 C4 -78.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.037