# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Laxmansingh T. Padiyar'
;
Genomics Research Center,
Academia Sinica, No. 128,
Section 2, Academia Road,
Taipei 11529, Taiwan.
;
'Yuh-Sheng Wen.'
;
Institute of Chemistry,
Academia Sinica, No. 128,
Section 2, Academia Road,
Taipei 11529, Taiwan.
;
'Shang-Cheng Hung' ''

_publ_contact_author             
#Name and address of author for correspondence
;
Professor Shang Chung Hung
Genomics Research Center,
Academia Sinica, No. 128,
Section 2, Academia Road,
Taipei 11529, Taiwan.
;
_publ_contact_author_email       schung@gate.sinica.edu.tw
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?
_publ_requested_category         ?
_publ_requested_coeditor_name    ?

_publ_section_title              
;
Metal Trifluoromethanesulfonate-Catalyzed Regioselective Acylation
of myo-Inositol 1,3,5-Orthoformate

;

data_i12042
_database_code_depnum_ccdc_archive 'CCDC 768256'
#TrackingRef '603_web_deposit_cif_file_0_LaxmansinghT.Padiyar_1267621191.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
6-O-[(1S)-camphanoyl]-D-myo-inositol_1,3,5-orthoformate
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H22 O9'
_chemical_formula_sum            'C17 H22 O9'
_chemical_formula_weight         370.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   7.4971(2)
_cell_length_b                   10.3184(3)
_cell_length_c                   11.0996(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2110(10)
_cell_angle_gamma                90.00
_cell_volume                     845.04(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    3817
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      26.35

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_T_max  0.7454

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100.0(1)
_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  'CCD area detector'
_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            6632
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2890
_reflns_number_gt                2751
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0325P)^2^+0.1348P] 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    refine
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(7)
_refine_ls_number_reflns         2890
_refine_ls_number_parameters     323
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 1.01470(16) 0.31293(12) 0.96383(11) 0.0169(3) Uani 1 1 d . . .
O2 O 0.74070(18) 0.51921(11) 0.91146(11) 0.0189(3) Uani 1 1 d . . .
O3 O 0.86043(17) 0.34811(12) 1.12361(11) 0.0188(3) Uani 1 1 d . . .
O4 O 0.44685(17) 0.19107(14) 0.96741(12) 0.0234(3) Uani 1 1 d . . .
O5 O 0.93306(16) 0.13805(12) 1.07456(10) 0.0175(3) Uani 1 1 d . . .
O6 O 0.64000(16) 0.15374(12) 0.76911(10) 0.0161(3) Uani 1 1 d . . .
O7 O 0.64270(18) -0.06470(12) 0.76863(12) 0.0243(3) Uani 1 1 d . . .
O8 O 0.38296(16) -0.07292(11) 0.56463(10) 0.0149(3) Uani 1 1 d . . .
O9 O 0.14901(16) -0.13645(12) 0.42200(11) 0.0195(3) Uani 1 1 d . . .
C1 C 0.8493(2) 0.30212(18) 0.87471(16) 0.0153(4) Uani 1 1 d . . .
C2 C 0.7023(2) 0.38440(17) 0.91608(16) 0.0165(4) Uani 1 1 d . . .
C3 C 0.6846(2) 0.34115(18) 1.04506(16) 0.0170(4) Uani 1 1 d . . .
C4 C 0.6198(2) 0.20068(18) 1.04313(16) 0.0186(4) Uani 1 1 d . . .
C5 C 0.7595(2) 0.11795(18) 0.99401(16) 0.0163(4) Uani 1 1 d . . .
C6 C 0.7943(2) 0.15909(17) 0.86757(15) 0.0148(4) Uani 1 1 d . . .
C7 C 0.9866(3) 0.27072(18) 1.07935(16) 0.0176(4) Uani 1 1 d . . .
C8 C 0.5866(2) 0.03691(17) 0.72351(15) 0.0144(4) Uani 1 1 d . . .
C9 C 0.4562(2) 0.05426(17) 0.60480(15) 0.0141(4) Uani 1 1 d . . .
C10 C 0.2347(2) -0.04917(17) 0.47645(15) 0.0152(4) Uani 1 1 d . . .
C11 C 0.2148(2) 0.09607(17) 0.46198(15) 0.0143(4) Uani 1 1 d . . .
C12 C 0.3779(2) 0.13386(19) 0.39975(16) 0.0176(4) Uani 1 1 d . . .
C13 C 0.5450(2) 0.10633(18) 0.49954(16) 0.0154(4) Uani 1 1 d . . .
C14 C 0.2820(2) 0.13738(17) 0.59787(14) 0.0140(4) Uani 1 1 d . . .
C15 C 0.3118(3) 0.28313(18) 0.61473(18) 0.0177(4) Uani 1 1 d . . .
C16 C 0.1567(3) 0.0911(2) 0.68405(17) 0.0180(4) Uani 1 1 d . . .
C17 C 0.0308(3) 0.1398(2) 0.39651(17) 0.0198(4) Uani 1 1 d . . .
H1 H 0.879(2) 0.3303(18) 0.7999(17) 0.009(4) Uiso 1 1 d . . .
H2 H 0.582(3) 0.3730(19) 0.8597(18) 0.017 Uiso 1 1 d . . .
H2A H 0.863(3) 0.535(2) 0.932(2) 0.036(6) Uiso 1 1 d . . .
H3 H 0.602(3) 0.399(2) 1.0814(18) 0.022(5) Uiso 1 1 d . . .
H4 H 0.615(2) 0.1734(18) 1.1306(16) 0.011(4) Uiso 1 1 d . . .
H4A H 0.382(3) 0.140(2) 1.005(2) 0.037(7) Uiso 1 1 d . . .
H5 H 0.733(2) 0.0283(19) 0.9992(15) 0.007(4) Uiso 1 1 d . . .
H6 H 0.891(2) 0.1042(18) 0.8477(15) 0.010(4) Uiso 1 1 d . . .
H7 H 1.105(2) 0.2759(17) 1.1357(15) 0.005(4) Uiso 1 1 d . . .
H12A H 0.378(3) 0.079(2) 0.3269(19) 0.023(5) Uiso 1 1 d . . .
H12B H 0.370(3) 0.224(2) 0.3786(18) 0.018(5) Uiso 1 1 d . . .
H13A H 0.617(2) 0.1839(18) 0.5223(15) 0.009(4) Uiso 1 1 d . . .
H13B H 0.626(3) 0.039(2) 0.4780(17) 0.017(5) Uiso 1 1 d . . .
H15A H 0.356(3) 0.305(2) 0.702(2) 0.033(6) Uiso 1 1 d . . .
H15B H 0.400(3) 0.318(2) 0.5690(18) 0.023(5) Uiso 1 1 d . . .
H15C H 0.197(3) 0.329(2) 0.5898(18) 0.022(5) Uiso 1 1 d . . .
H16A H 0.214(3) 0.110(2) 0.767(2) 0.028(5) Uiso 1 1 d . . .
H16B H 0.129(3) 0.002(2) 0.6789(18) 0.018(5) Uiso 1 1 d . . .
H16C H 0.039(3) 0.137(2) 0.6617(17) 0.025(5) Uiso 1 1 d . . .
H17A H 0.031(3) 0.233(2) 0.3882(19) 0.029(6) Uiso 1 1 d . . .
H17B H -0.059(3) 0.116(2) 0.444(2) 0.028(6) Uiso 1 1 d . . .
H17C H 0.002(3) 0.099(2) 0.316(2) 0.030(6) Uiso 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
O1 0.0145(6) 0.0183(7) 0.0169(6) -0.0020(5) 0.0002(5) -0.0015(5)
O2 0.0174(7) 0.0125(7) 0.0256(7) 0.0004(5) 0.0006(6) 0.0009(5)
O3 0.0218(6) 0.0190(7) 0.0146(6) -0.0043(5) 0.0007(5) 0.0018(6)
O4 0.0169(7) 0.0275(8) 0.0258(7) 0.0063(6) 0.0033(5) -0.0032(6)
O5 0.0187(6) 0.0160(7) 0.0158(6) -0.0010(5) -0.0029(5) 0.0004(5)
O6 0.0180(6) 0.0141(6) 0.0144(6) -0.0021(5) -0.0017(5) -0.0001(5)
O7 0.0286(8) 0.0161(7) 0.0236(7) -0.0013(6) -0.0078(6) 0.0029(6)
O8 0.0164(6) 0.0115(6) 0.0154(6) -0.0018(5) -0.0006(5) -0.0012(5)
O9 0.0202(7) 0.0173(7) 0.0201(6) -0.0037(6) 0.0013(5) -0.0050(6)
C1 0.0159(9) 0.0167(9) 0.0131(8) -0.0002(7) 0.0016(7) -0.0011(8)
C2 0.0155(9) 0.0148(9) 0.0181(9) -0.0003(7) 0.0000(7) -0.0010(7)
C3 0.0163(9) 0.0175(10) 0.0175(8) -0.0023(8) 0.0037(7) 0.0029(8)
C4 0.0193(9) 0.0202(10) 0.0161(9) 0.0012(8) 0.0026(7) 0.0001(8)
C5 0.0168(9) 0.0146(10) 0.0156(8) 0.0005(8) -0.0024(7) -0.0010(7)
C6 0.0138(9) 0.0154(9) 0.0141(8) -0.0026(7) -0.0005(7) 0.0003(8)
C7 0.0192(10) 0.0170(10) 0.0152(8) -0.0027(7) -0.0011(7) 0.0006(8)
C8 0.0143(8) 0.0142(9) 0.0146(8) -0.0023(8) 0.0018(7) -0.0002(7)
C9 0.0173(9) 0.0085(8) 0.0163(9) -0.0027(7) 0.0025(7) -0.0025(7)
C10 0.0154(9) 0.0179(9) 0.0127(8) 0.0008(7) 0.0040(7) -0.0020(7)
C11 0.0175(9) 0.0137(9) 0.0113(8) 0.0009(7) 0.0012(6) -0.0011(7)
C12 0.0223(9) 0.0177(10) 0.0134(8) -0.0008(8) 0.0049(7) -0.0030(8)
C13 0.0153(9) 0.0145(9) 0.0168(8) -0.0027(7) 0.0036(7) -0.0015(8)
C14 0.0149(8) 0.0141(9) 0.0123(8) 0.0003(7) 0.0007(6) -0.0015(7)
C15 0.0189(10) 0.0139(10) 0.0195(9) -0.0010(8) 0.0013(8) 0.0023(8)
C16 0.0177(10) 0.0201(10) 0.0166(9) 0.0000(8) 0.0039(7) -0.0006(8)
C17 0.0203(10) 0.0219(11) 0.0157(9) 0.0021(8) -0.0010(7) 0.0026(8)

_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 C7 1.405(2) . ?
O1 C1 1.447(2) . ?
O2 C2 1.423(2) . ?
O2 H2A 0.92(2) . ?
O3 C7 1.393(2) . ?
O3 C3 1.448(2) . ?
O4 C4 1.418(2) . ?
O4 H4A 0.87(2) . ?
O5 C7 1.425(2) . ?
O5 C5 1.457(2) . ?
O6 C8 1.341(2) . ?
O6 C6 1.4449(19) . ?
O7 C8 1.205(2) . ?
O8 C10 1.366(2) . ?
O8 C9 1.462(2) . ?
O9 C10 1.205(2) . ?
C1 C2 1.525(2) . ?
C1 C6 1.531(3) . ?
C1 H1 0.942(18) . ?
C2 C3 1.528(2) . ?
C2 H2 1.01(2) . ?
C3 C4 1.528(3) . ?
C3 H3 0.99(2) . ?
C4 C5 1.525(2) . ?
C4 H4 1.017(17) . ?
C5 C6 1.532(2) . ?
C5 H5 0.950(19) . ?
C6 H6 0.978(19) . ?
C7 H7 0.992(17) . ?
C8 C9 1.506(2) . ?
C9 C13 1.540(2) . ?
C9 C14 1.553(2) . ?
C10 C11 1.512(2) . ?
C11 C17 1.510(3) . ?
C11 C12 1.557(2) . ?
C11 C14 1.562(2) . ?
C12 C13 1.544(2) . ?
C12 H12A 0.99(2) . ?
C12 H12B 0.96(2) . ?
C13 H13A 0.974(19) . ?
C13 H13B 0.98(2) . ?
C14 C15 1.527(3) . ?
C14 C16 1.531(2) . ?
C15 H15A 0.99(2) . ?
C15 H15B 0.97(2) . ?
C15 H15C 0.98(2) . ?
C16 H16A 0.97(2) . ?
C16 H16B 0.95(2) . ?
C16 H16C 0.99(2) . ?
C17 H17A 0.96(2) . ?
C17 H17B 0.96(2) . ?
C17 H17C 0.98(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
C7 O1 C1 110.56(13) . . ?
C2 O2 H2A 111.2(16) . . ?
C7 O3 C3 111.24(13) . . ?
C4 O4 H4A 106.7(15) . . ?
C7 O5 C5 112.01(13) . . ?
C8 O6 C6 117.73(13) . . ?
C10 O8 C9 105.75(12) . . ?
O1 C1 C2 109.19(14) . . ?
O1 C1 C6 107.45(14) . . ?
C2 C1 C6 110.49(14) . . ?
O1 C1 H1 105.9(11) . . ?
C2 C1 H1 112.8(11) . . ?
C6 C1 H1 110.8(11) . . ?
O2 C2 C1 111.83(14) . . ?
O2 C2 C3 111.78(14) . . ?
C1 C2 C3 107.89(14) . . ?
O2 C2 H2 104.8(11) . . ?
C1 C2 H2 111.2(11) . . ?
C3 C2 H2 109.3(10) . . ?
O3 C3 C4 108.00(14) . . ?
O3 C3 C2 109.19(14) . . ?
C4 C3 C2 110.14(14) . . ?
O3 C3 H3 106.9(12) . . ?
C4 C3 H3 110.7(12) . . ?
C2 C3 H3 111.8(12) . . ?
O4 C4 C5 111.27(14) . . ?
O4 C4 C3 109.25(15) . . ?
C5 C4 C3 107.42(14) . . ?
O4 C4 H4 111.3(10) . . ?
C5 C4 H4 109.2(10) . . ?
C3 C4 H4 108.3(11) . . ?
O5 C5 C4 107.23(13) . . ?
O5 C5 C6 104.12(13) . . ?
C4 C5 C6 114.31(15) . . ?
O5 C5 H5 106.0(11) . . ?
C4 C5 H5 111.0(11) . . ?
C6 C5 H5 113.4(10) . . ?
O6 C6 C1 104.37(13) . . ?
O6 C6 C5 116.01(14) . . ?
C1 C6 C5 107.93(14) . . ?
O6 C6 H6 109.6(10) . . ?
C1 C6 H6 111.5(11) . . ?
C5 C6 H6 107.5(10) . . ?
O3 C7 O1 111.42(14) . . ?
O3 C7 O5 111.07(14) . . ?
O1 C7 O5 110.52(14) . . ?
O3 C7 H7 109.6(10) . . ?
O1 C7 H7 107.2(10) . . ?
O5 C7 H7 106.9(10) . . ?
O7 C8 O6 124.52(15) . . ?
O7 C8 C9 126.27(16) . . ?
O6 C8 C9 109.11(14) . . ?
O8 C9 C8 108.11(13) . . ?
O8 C9 C13 105.75(13) . . ?
C8 C9 C13 113.86(14) . . ?
O8 C9 C14 102.31(13) . . ?
C8 C9 C14 121.26(14) . . ?
C13 C9 C14 104.03(13) . . ?
O9 C10 O8 121.26(16) . . ?
O9 C10 C11 130.83(16) . . ?
O8 C10 C11 107.84(14) . . ?
C17 C11 C10 114.33(15) . . ?
C17 C11 C12 115.73(15) . . ?
C10 C11 C12 103.00(15) . . ?
C17 C11 C14 119.57(16) . . ?
C10 C11 C14 99.15(13) . . ?
C12 C11 C14 102.48(13) . . ?
C13 C12 C11 103.69(13) . . ?
C13 C12 H12A 111.4(11) . . ?
C11 C12 H12A 109.5(11) . . ?
C13 C12 H12B 111.2(12) . . ?
C11 C12 H12B 109.4(12) . . ?
H12A C12 H12B 111.3(16) . . ?
C9 C13 C12 101.76(13) . . ?
C9 C13 H13A 112.6(10) . . ?
C12 C13 H13A 112.2(10) . . ?
C9 C13 H13B 108.0(12) . . ?
C12 C13 H13B 114.4(11) . . ?
H13A C13 H13B 107.9(15) . . ?
C15 C14 C16 108.86(15) . . ?
C15 C14 C9 115.73(15) . . ?
C16 C14 C9 113.61(14) . . ?
C15 C14 C11 113.71(14) . . ?
C16 C14 C11 112.96(14) . . ?
C9 C14 C11 91.22(13) . . ?
C14 C15 H15A 111.0(13) . . ?
C14 C15 H15B 113.2(13) . . ?
H15A C15 H15B 106.5(17) . . ?
C14 C15 H15C 109.9(12) . . ?
H15A C15 H15C 107.2(17) . . ?
H15B C15 H15C 108.9(17) . . ?
C14 C16 H16A 108.5(13) . . ?
C14 C16 H16B 114.8(12) . . ?
H16A C16 H16B 108.2(17) . . ?
C14 C16 H16C 108.3(11) . . ?
H16A C16 H16C 111.4(17) . . ?
H16B C16 H16C 105.7(17) . . ?
C11 C17 H17A 109.2(13) . . ?
C11 C17 H17B 109.2(13) . . ?
H17A C17 H17B 108.4(19) . . ?
C11 C17 H17C 110.3(12) . . ?
H17A C17 H17C 110.2(18) . . ?
H17B C17 H17C 109.5(18) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.038