# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       jonghwa@gnu.kr
_publ_contact_author_name        'Jung, Jong Hwa'
_publ_author_name                'Jong Hwa Jung'

data_aaa
_database_code_depnum_ccdc_archive 'CCDC 882872'
#TrackingRef '- aaa.cif'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 N6 O9'
_chemical_formula_weight         579.55

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.3257(7)
_cell_length_b                   11.2037(9)
_cell_length_c                   15.5132(13)
_cell_angle_alpha                70.668(4)
_cell_angle_beta                 75.604(4)
_cell_angle_gamma                84.442(4)
_cell_volume                     1322.42(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             606
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27241
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.50
_reflns_number_total             5476
_reflns_number_gt                4728
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0786P)^2^+0.6876P] 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_number_reflns         5476
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
O1 O -0.09677(16) 0.91719(11) 0.11853(10) 0.0350(3) Uani 1 1 d . . .
O2 O -0.09246(16) 0.48784(11) 0.22908(10) 0.0379(3) Uani 1 1 d . . .
O3 O 0.38783(15) 0.69956(13) 0.14394(10) 0.0398(3) Uani 1 1 d . . .
O4 O -0.23951(19) 0.62451(13) 0.39820(11) 0.0465(4) Uani 1 1 d . . .
O5 O -0.43795(14) 0.51813(11) 0.38308(9) 0.0294(3) Uani 1 1 d . . .
H5A H -0.4143 0.4639 0.4288 0.044 Uiso 1 1 calc R . .
O6 O 0.34615(18) 0.21505(13) 0.39733(11) 0.0470(4) Uani 1 1 d . . .
O7 O 0.51659(17) 0.33027(13) 0.26707(9) 0.0392(3) Uani 1 1 d . . .
H7C H 0.5783 0.2685 0.2796 0.059 Uiso 1 1 calc R . .
O8 O 0.50812(19) 1.06071(15) 0.14677(15) 0.0658(6) Uani 1 1 d . . .
H8C H 0.5668 1.1233 0.1262 0.099 Uiso 1 1 calc R . .
O9 O 0.3310(3) 1.19769(19) 0.0916(2) 0.1256(13) Uani 1 1 d . . .
N1 N -0.10035(16) 0.70270(12) 0.17422(10) 0.0246(3) Uani 1 1 d . . .
N2 N 0.15019(17) 0.59033(13) 0.18744(10) 0.0268(3) Uani 1 1 d . . .
N3 N 0.14859(17) 0.81160(13) 0.12776(10) 0.0266(3) Uani 1 1 d . . .
N4 N -0.25236(19) 1.15444(14) 0.31152(11) 0.0324(3) Uani 1 1 d . . .
N5 N 0.31356(19) 0.68257(14) 0.49832(11) 0.0304(3) Uani 1 1 d . . .
N6 N 0.71482(19) 0.24979(14) 0.07878(11) 0.0329(3) Uani 1 1 d . . .
C1 C -0.0215(2) 0.81777(15) 0.13908(11) 0.0253(3) Uani 1 1 d . . .
C2 C -0.0198(2) 0.58613(15) 0.19942(12) 0.0256(3) Uani 1 1 d . . .
C3 C 0.2399(2) 0.70005(16) 0.15274(12) 0.0272(4) Uani 1 1 d . . .
C4 C -0.28152(19) 0.70357(16) 0.18375(12) 0.0263(3) Uani 1 1 d . . .
H4B H -0.3126 0.6239 0.1810 0.032 Uiso 1 1 calc R . .
H4C H -0.3103 0.7707 0.1313 0.032 Uiso 1 1 calc R . .
C5 C -0.3799(2) 0.72309(16) 0.27543(12) 0.0275(4) Uani 1 1 d . . .
H5B H -0.3501 0.8031 0.2782 0.033 Uiso 1 1 calc R . .
H5C H -0.4975 0.7266 0.2771 0.033 Uiso 1 1 calc R . .
C6 C -0.3459(2) 0.61753(16) 0.35931(12) 0.0276(4) Uani 1 1 d . . .
C7 C 0.2441(2) 0.46978(16) 0.20968(12) 0.0295(4) Uani 1 1 d . . .
H7A H 0.3553 0.4818 0.1700 0.035 Uiso 1 1 calc R . .
H7B H 0.1910 0.4071 0.1959 0.035 Uiso 1 1 calc R . .
C8 C 0.2547(2) 0.42053(17) 0.31211(13) 0.0308(4) Uani 1 1 d . . .
H8A H 0.2892 0.4883 0.3291 0.037 Uiso 1 1 calc R . .
H8B H 0.1458 0.3940 0.3514 0.037 Uiso 1 1 calc R . .
C9 C 0.3760(2) 0.31022(16) 0.33046(12) 0.0290(4) Uani 1 1 d . . .
C10 C 0.2412(2) 0.93082(16) 0.08854(12) 0.0299(4) Uani 1 1 d . . .
H10A H 0.1881 0.9920 0.0430 0.036 Uiso 1 1 calc R . .
H10B H 0.3533 0.9155 0.0566 0.036 Uiso 1 1 calc R . .
C11 C 0.2469(2) 0.98360(19) 0.16612(13) 0.0362(4) Uani 1 1 d . . .
H11A H 0.1366 1.0119 0.1909 0.043 Uiso 1 1 calc R . .
H11B H 0.2819 0.9172 0.2168 0.043 Uiso 1 1 calc R . .
C12 C 0.3646(2) 1.09271(17) 0.13110(13) 0.0334(4) Uani 1 1 d . . .
C13 C -0.2876(2) 1.03147(17) 0.34375(14) 0.0362(4) Uani 1 1 d . . .
H13A H -0.3908 1.0078 0.3424 0.043 Uiso 1 1 calc R . .
C14 C -0.1785(2) 0.93758(16) 0.37897(13) 0.0322(4) Uani 1 1 d . . .
H14A H -0.2089 0.8532 0.4008 0.039 Uiso 1 1 calc R . .
C15 C -0.0234(2) 0.96986(15) 0.38164(11) 0.0245(3) Uani 1 1 d . . .
C16 C 0.0125(2) 1.09804(16) 0.34801(14) 0.0324(4) Uani 1 1 d . . .
H16A H 0.1148 1.1246 0.3482 0.039 Uiso 1 1 calc R . .
C17 C -0.1044(2) 1.18613(16) 0.31422(14) 0.0343(4) Uani 1 1 d . . .
H17A H -0.0781 1.2714 0.2924 0.041 Uiso 1 1 calc R . .
C18 C 0.0970(2) 0.87173(15) 0.41888(11) 0.0242(3) Uani 1 1 d . . .
C19 C 0.0714(2) 0.74396(17) 0.43636(14) 0.0351(4) Uani 1 1 d . . .
H19A H -0.0191 0.7192 0.4217 0.042 Uiso 1 1 calc R . .
C20 C 0.1810(3) 0.65426(17) 0.47560(15) 0.0374(4) Uani 1 1 d . . .
H20A H 0.1614 0.5695 0.4868 0.045 Uiso 1 1 calc R . .
C21 C 0.3419(2) 0.80490(16) 0.47874(12) 0.0297(4) Uani 1 1 d . . .
H21A H 0.4355 0.8266 0.4924 0.036 Uiso 1 1 calc R . .
C22 C 0.2391(2) 0.90156(16) 0.43904(12) 0.0281(4) Uani 1 1 d . . .
H22A H 0.2649 0.9856 0.4260 0.034 Uiso 1 1 calc R . .
C23 C 0.8759(2) 0.22719(17) 0.07438(14) 0.0356(4) Uani 1 1 d . . .
H23A H 0.9128 0.1435 0.0928 0.043 Uiso 1 1 calc R . .
C24 C 0.9912(2) 0.32158(17) 0.04388(14) 0.0331(4) Uani 1 1 d . . .
H24A H 1.1029 0.3010 0.0414 0.040 Uiso 1 1 calc R . .
C25 C 0.9397(2) 0.44752(15) 0.01693(11) 0.0249(3) Uani 1 1 d . . .
C26 C 0.7705(2) 0.47125(17) 0.02298(13) 0.0297(4) Uani 1 1 d . . .
H26A H 0.7295 0.5539 0.0066 0.036 Uiso 1 1 calc R . .
C27 C 0.6641(2) 0.37034(17) 0.05372(13) 0.0322(4) Uani 1 1 d . . .
H27A H 0.5516 0.3875 0.0571 0.039 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
O1 0.0291(7) 0.0204(6) 0.0502(8) -0.0022(5) -0.0128(6) 0.0018(5)
O2 0.0313(7) 0.0195(6) 0.0620(9) -0.0089(6) -0.0145(6) -0.0002(5)
O3 0.0199(6) 0.0461(8) 0.0542(8) -0.0140(7) -0.0135(6) 0.0013(6)
O4 0.0515(9) 0.0319(7) 0.0622(9) -0.0030(6) -0.0381(8) -0.0072(6)
O5 0.0267(6) 0.0248(6) 0.0368(7) -0.0051(5) -0.0136(5) -0.0004(5)
O6 0.0391(8) 0.0360(8) 0.0535(9) 0.0057(7) -0.0166(7) 0.0007(6)
O7 0.0337(7) 0.0334(7) 0.0416(7) -0.0036(6) -0.0100(6) 0.0154(6)
O8 0.0351(8) 0.0342(8) 0.1136(15) 0.0075(9) -0.0282(9) -0.0143(6)
O9 0.0514(12) 0.0474(11) 0.235(3) 0.0492(15) -0.0767(17) -0.0209(9)
N1 0.0194(7) 0.0197(7) 0.0346(7) -0.0058(5) -0.0105(6) 0.0016(5)
N2 0.0229(7) 0.0231(7) 0.0352(8) -0.0087(6) -0.0113(6) 0.0058(5)
N3 0.0219(7) 0.0247(7) 0.0322(7) -0.0058(6) -0.0081(6) -0.0024(5)
N4 0.0339(8) 0.0260(7) 0.0363(8) -0.0072(6) -0.0135(6) 0.0082(6)
N5 0.0297(8) 0.0281(7) 0.0344(8) -0.0096(6) -0.0124(6) 0.0061(6)
N6 0.0317(8) 0.0312(8) 0.0360(8) -0.0076(6) -0.0092(6) -0.0088(6)
C1 0.0234(8) 0.0223(8) 0.0294(8) -0.0056(6) -0.0087(6) 0.0000(6)
C2 0.0242(8) 0.0214(8) 0.0326(8) -0.0089(6) -0.0101(7) 0.0034(6)
C3 0.0223(8) 0.0315(9) 0.0293(8) -0.0099(7) -0.0095(6) 0.0027(7)
C4 0.0191(8) 0.0240(8) 0.0358(9) -0.0063(7) -0.0110(7) 0.0001(6)
C5 0.0209(8) 0.0237(8) 0.0368(9) -0.0073(7) -0.0095(7) 0.0038(6)
C6 0.0230(8) 0.0251(8) 0.0362(9) -0.0104(7) -0.0097(7) 0.0024(6)
C7 0.0276(9) 0.0265(8) 0.0366(9) -0.0118(7) -0.0138(7) 0.0117(7)
C8 0.0263(9) 0.0314(9) 0.0353(9) -0.0105(7) -0.0113(7) 0.0066(7)
C9 0.0274(9) 0.0273(8) 0.0356(9) -0.0089(7) -0.0156(7) 0.0023(7)
C10 0.0258(8) 0.0292(9) 0.0308(8) -0.0035(7) -0.0052(7) -0.0073(7)
C11 0.0319(10) 0.0398(10) 0.0352(9) -0.0087(8) -0.0037(8) -0.0146(8)
C12 0.0285(9) 0.0301(9) 0.0407(10) -0.0067(8) -0.0106(8) -0.0058(7)
C13 0.0299(9) 0.0299(9) 0.0505(11) -0.0096(8) -0.0183(8) 0.0037(7)
C14 0.0324(9) 0.0212(8) 0.0431(10) -0.0061(7) -0.0151(8) 0.0008(7)
C15 0.0270(8) 0.0215(8) 0.0252(8) -0.0074(6) -0.0077(6) 0.0031(6)
C16 0.0286(9) 0.0230(8) 0.0448(10) -0.0079(7) -0.0114(8) 0.0006(7)
C17 0.0359(10) 0.0207(8) 0.0434(10) -0.0055(7) -0.0116(8) 0.0028(7)
C18 0.0250(8) 0.0219(8) 0.0254(8) -0.0072(6) -0.0069(6) 0.0026(6)
C19 0.0344(10) 0.0237(8) 0.0527(11) -0.0105(8) -0.0234(9) 0.0026(7)
C20 0.0404(11) 0.0229(8) 0.0537(11) -0.0106(8) -0.0236(9) 0.0048(7)
C21 0.0267(9) 0.0306(9) 0.0329(9) -0.0092(7) -0.0110(7) 0.0009(7)
C22 0.0282(9) 0.0243(8) 0.0317(8) -0.0075(7) -0.0084(7) -0.0007(7)
C23 0.0360(10) 0.0239(8) 0.0471(11) -0.0071(8) -0.0149(8) -0.0025(7)
C24 0.0262(9) 0.0270(9) 0.0465(10) -0.0087(8) -0.0131(8) -0.0008(7)
C25 0.0250(8) 0.0247(8) 0.0266(8) -0.0079(6) -0.0080(6) -0.0031(7)
C26 0.0248(8) 0.0261(8) 0.0380(9) -0.0092(7) -0.0086(7) 0.0001(7)
C27 0.0237(8) 0.0344(9) 0.0383(9) -0.0103(8) -0.0072(7) -0.0041(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
O1 C1 1.210(2) . ?
O2 C2 1.202(2) . ?
O3 C3 1.204(2) . ?
O4 C6 1.210(2) . ?
O5 C6 1.310(2) . ?
O6 C9 1.211(2) . ?
O7 C9 1.311(2) . ?
O8 C12 1.273(2) . ?
O9 C12 1.175(3) . ?
N1 C1 1.382(2) . ?
N1 C2 1.390(2) . ?
N1 C4 1.478(2) . ?
N2 C3 1.378(2) . ?
N2 C2 1.384(2) . ?
N2 C7 1.475(2) . ?
N3 C1 1.381(2) . ?
N3 C3 1.390(2) . ?
N3 C10 1.476(2) . ?
N4 C17 1.329(2) . ?
N4 C13 1.335(2) . ?
N5 C20 1.333(2) . ?
N5 C21 1.333(2) . ?
N6 C23 1.330(2) . ?
N6 C27 1.333(2) . ?
C4 C5 1.528(2) . ?
C5 C6 1.507(2) . ?
C7 C8 1.522(2) . ?
C8 C9 1.515(2) . ?
C10 C11 1.518(3) . ?
C11 C12 1.509(2) . ?
C13 C14 1.382(2) . ?
C14 C15 1.388(2) . ?
C15 C16 1.391(2) . ?
C15 C18 1.484(2) . ?
C16 C17 1.386(3) . ?
C18 C22 1.393(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.381(3) . ?
C21 C22 1.387(2) . ?
C23 C24 1.379(2) . ?
C24 C25 1.390(2) . ?
C25 C26 1.393(2) . ?
C25 C25 1.492(3) 2_765 ?
C26 C27 1.384(2) . ?

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
C1 N1 C2 124.23(14) . . ?
C1 N1 C4 117.90(13) . . ?
C2 N1 C4 117.86(13) . . ?
C3 N2 C2 124.46(14) . . ?
C3 N2 C7 117.11(14) . . ?
C2 N2 C7 118.40(14) . . ?
C1 N3 C3 124.45(14) . . ?
C1 N3 C10 118.53(14) . . ?
C3 N3 C10 117.00(14) . . ?
C17 N4 C13 117.33(15) . . ?
C20 N5 C21 117.00(15) . . ?
C23 N6 C27 117.42(15) . . ?
O1 C1 N3 122.34(15) . . ?
O1 C1 N1 122.03(15) . . ?
N3 C1 N1 115.62(14) . . ?
O2 C2 N2 122.01(15) . . ?
O2 C2 N1 122.36(15) . . ?
N2 C2 N1 115.63(14) . . ?
O3 C3 N2 122.35(16) . . ?
O3 C3 N3 122.09(16) . . ?
N2 C3 N3 115.55(14) . . ?
N1 C4 C5 112.58(13) . . ?
C6 C5 C4 111.20(13) . . ?
O4 C6 O5 124.20(16) . . ?
O4 C6 C5 122.15(16) . . ?
O5 C6 C5 113.61(14) . . ?
N2 C7 C8 112.31(14) . . ?
C9 C8 C7 111.95(14) . . ?
O6 C9 O7 124.11(16) . . ?
O6 C9 C8 123.22(17) . . ?
O7 C9 C8 112.66(15) . . ?
N3 C10 C11 110.41(14) . . ?
C12 C11 C10 111.64(15) . . ?
O9 C12 O8 121.92(18) . . ?
O9 C12 C11 124.48(18) . . ?
O8 C12 C11 113.59(17) . . ?
N4 C13 C14 123.33(17) . . ?
C13 C14 C15 119.71(16) . . ?
C14 C15 C16 116.70(15) . . ?
C14 C15 C18 121.25(15) . . ?
C16 C15 C18 122.06(15) . . ?
C17 C16 C15 119.86(17) . . ?
N4 C17 C16 123.08(16) . . ?
C22 C18 C19 116.68(15) . . ?
C22 C18 C15 122.29(15) . . ?
C19 C18 C15 121.02(15) . . ?
C20 C19 C18 119.73(17) . . ?
N5 C20 C19 123.54(17) . . ?
N5 C21 C22 123.49(16) . . ?
C21 C22 C18 119.46(15) . . ?
N6 C23 C24 123.32(17) . . ?
C23 C24 C25 119.65(17) . . ?
C24 C25 C26 117.04(15) . . ?
C24 C25 C25 121.37(19) . 2_765 ?
C26 C25 C25 121.59(19) . 2_765 ?
C27 C26 C25 119.24(16) . . ?
N6 C27 C26 123.32(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.078