# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_section_title              
;Supramolecular Metallomesogens. Self-Organization of a
H-Bonded Tetrameric Assembly into Columnar Phase from Single Component
;
_publ_contact_author_name        'Prof. Chung K Lai'
_publ_contact_author_email       CKLAI@CC.NCU.EDU.TW
loop_
_publ_author_name
'Chung K Lai'
'Gene-Hsiang Lee'
'Yu-Siang Lin'
'Ching Lin'
;
Hwo-Shuenn Sheu
;
'Jian-Hong Song'
'Yueh-Ju Wang'

data_ic12077
_database_code_depnum_ccdc_archive 'CCDC 619245'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H32 N2 O5 Pd'
_chemical_formula_weight         570.95

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

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

_cell_length_a                   26.5422(11)
_cell_length_b                   26.5422(11)
_cell_length_c                   7.1719(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5052.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    all
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14711
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5702
_reflns_number_gt                2778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS KappaCCD'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_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^)+(0.0769P)^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_number_reflns         5702
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.010
_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
Pd Pd 0.838139(16) 0.104198(15) -0.05138(6) 0.05379(18) Uani 1 1 d . . .
O1 O 0.80878(13) 0.05659(13) 0.1364(5) 0.0601(10) Uani 1 1 d . A .
O2 O 0.8007(3) 0.1674(3) -0.6603(11) 0.091(3) Uiso 0.550(7) 1 d P A 1
H2 H 0.7943 0.1977 -0.6360 0.137 Uiso 0.550(7) 1 d PR A 1
O2' O 0.7774(7) 0.2031(7) -0.220(2) 0.120(9) Uiso 0.450(7) 1 d P A 2
H2' H 0.7704 0.2334 -0.2407 0.180 Uiso 0.450(7) 1 d PR A 2
O3 O 0.89249(13) 0.10781(13) 0.1428(5) 0.0555(9) Uani 1 1 d . A .
O4 O 0.73758(13) -0.11576(14) 0.6854(5) 0.0599(10) Uani 1 1 d . A .
O5 O 1.07413(12) 0.08202(13) 0.7016(5) 0.0528(9) Uani 1 1 d . A .
N1 N 0.78167(16) 0.09305(18) -0.2288(6) 0.0609(12) Uani 1 1 d . A .
N2 N 0.87486(18) 0.15014(16) -0.2229(6) 0.0596(12) Uani 1 1 d . A .
C1 C 0.7714(2) 0.1264(3) -0.3862(9) 0.088(2) Uani 1 1 d . . .
H1A H 0.7481 0.1092 -0.4734 0.105 Uiso 0.550(7) 1 calc PR A 1
H1B H 0.7543 0.1571 -0.3401 0.105 Uiso 0.550(7) 1 calc PR A 1
H1'A H 0.7345 0.1315 -0.3933 0.105 Uiso 0.450(7) 1 d PR A 2
H1'B H 0.7816 0.1086 -0.5017 0.105 Uiso 0.450(7) 1 d PR A 2
C2 C 0.8163(4) 0.1407(4) -0.4856(14) 0.061(3) Uiso 0.550(7) 1 d P A 1
H2A H 0.8351 0.1095 -0.5207 0.073 Uiso 0.550(7) 1 calc PR A 1
C2' C 0.7963(6) 0.1779(6) -0.389(2) 0.090(5) Uiso 0.450(7) 1 d P A 2
H2'A H 0.7852 0.1970 -0.5018 0.108 Uiso 0.450(7) 1 calc PR A 2
C3 C 0.8518(2) 0.1758(2) -0.3829(9) 0.0790(18) Uani 1 1 d . . .
H3A H 0.8785 0.1874 -0.4691 0.095 Uiso 0.550(7) 1 calc PR A 1
H3B H 0.8329 0.2057 -0.3389 0.095 Uiso 0.550(7) 1 calc PR A 1
H3'A H 0.8647 0.2108 -0.3865 0.095 Uiso 0.450(7) 1 d PR A 2
H3'B H 0.8633 0.1589 -0.4983 0.095 Uiso 0.450(7) 1 d PR A 2
C4 C 0.7511(2) 0.0543(2) -0.2084(8) 0.0638(16) Uani 1 1 d . . .
H4A H 0.7270 0.0496 -0.3048 0.077 Uiso 1 1 calc R A .
C5 C 0.74959(19) 0.0199(2) -0.0659(7) 0.0567(14) Uani 1 1 d . A .
H5A H 0.7288 -0.0089 -0.0842 0.068 Uiso 1 1 calc R . .
C6 C 0.77534(18) 0.0226(2) 0.1030(7) 0.0527(13) Uani 1 1 d . . .
C7 C 0.76629(17) -0.01366(19) 0.2533(7) 0.0464(12) Uani 1 1 d . A .
C8 C 0.80066(19) -0.0198(2) 0.3981(7) 0.0569(14) Uani 1 1 d . . .
H8A H 0.8303 0.0002 0.3982 0.068 Uiso 1 1 calc R A .
C9 C 0.7935(2) -0.0542(2) 0.5433(7) 0.0584(14) Uani 1 1 d . A .
H9A H 0.8183 -0.0577 0.6379 0.070 Uiso 1 1 calc R . .
C10 C 0.7499(2) -0.0832(2) 0.5488(7) 0.0544(14) Uani 1 1 d . . .
C11 C 0.71500(19) -0.07730(19) 0.4029(7) 0.0542(14) Uani 1 1 d . A .
H11A H 0.6849 -0.0967 0.4041 0.065 Uiso 1 1 calc R . .
C12 C 0.72316(18) -0.0446(2) 0.2602(7) 0.0533(13) Uani 1 1 d . . .
H12A H 0.6991 -0.0426 0.1623 0.064 Uiso 1 1 calc R A .
C13 C 0.7731(2) -0.1235(2) 0.8306(7) 0.0609(14) Uani 1 1 d . . .
H13A H 0.7814 -0.0910 0.8912 0.073 Uiso 1 1 calc R A .
H13B H 0.8045 -0.1382 0.7797 0.073 Uiso 1 1 calc R . .
C14 C 0.7499(2) -0.1588(2) 0.9694(8) 0.0695(16) Uani 1 1 d . A .
H14A H 0.7186 -0.1438 1.0201 0.083 Uiso 1 1 calc R . .
H14B H 0.7409 -0.1909 0.9069 0.083 Uiso 1 1 calc R . .
C15 C 0.7859(2) -0.1691(3) 1.1252(9) 0.093(2) Uani 1 1 d . . .
H15A H 0.7697 -0.1908 1.2180 0.140 Uiso 1 1 calc R A .
H15B H 0.7958 -0.1372 1.1837 0.140 Uiso 1 1 calc R . .
H15C H 0.8159 -0.1861 1.0758 0.140 Uiso 1 1 calc R . .
C16 C 0.9223(2) 0.15951(19) -0.1980(7) 0.0586(15) Uani 1 1 d . . .
H16A H 0.9378 0.1797 -0.2910 0.070 Uiso 1 1 calc R A .
C17 C 0.9541(2) 0.14364(19) -0.0508(7) 0.0540(13) Uani 1 1 d . A .
H17A H 0.9893 0.1488 -0.0656 0.065 Uiso 1 1 calc R . .
C18 C 0.93821(19) 0.12153(18) 0.1110(7) 0.0485(12) Uani 1 1 d . . .
C19 C 0.97391(18) 0.11090(17) 0.2665(7) 0.0446(12) Uani 1 1 d . A .
C20 C 0.9601(2) 0.08031(18) 0.4157(6) 0.0508(13) Uani 1 1 d . . .
H20A H 0.9271 0.0665 0.4178 0.061 Uiso 1 1 calc R A .
C21 C 0.99186(19) 0.06957(19) 0.5579(7) 0.0493(12) Uani 1 1 d . A .
H21A H 0.9811 0.0482 0.6564 0.059 Uiso 1 1 calc R . .
C22 C 1.03999(19) 0.08960(18) 0.5602(7) 0.0473(12) Uani 1 1 d . . .
C23 C 1.05563(19) 0.11993(17) 0.4162(6) 0.0458(12) Uani 1 1 d . A .
H23A H 1.0887 0.1336 0.4169 0.055 Uiso 1 1 calc R . .
C24 C 1.02335(18) 0.13063(17) 0.2706(6) 0.0471(12) Uani 1 1 d . . .
H24A H 1.0345 0.1516 0.1715 0.056 Uiso 1 1 calc R A .
C25 C 1.06112(19) 0.04839(18) 0.8535(6) 0.0501(12) Uani 1 1 d . . .
H25A H 1.0539 0.0143 0.8039 0.060 Uiso 1 1 calc R A .
H25B H 1.0305 0.0608 0.9174 0.060 Uiso 1 1 calc R . .
C26 C 1.10382(19) 0.0458(2) 0.9887(7) 0.0542(14) Uani 1 1 d . A .
H26A H 1.1105 0.0796 1.0412 0.065 Uiso 1 1 calc R . .
H26B H 1.1347 0.0341 0.9245 0.065 Uiso 1 1 calc R . .
C27 C 1.09015(19) 0.0097(2) 1.1428(8) 0.0611(14) Uani 1 1 d . . .
H27A H 1.1179 0.0079 1.2329 0.092 Uiso 1 1 calc R A .
H27B H 1.0841 -0.0238 1.0901 0.092 Uiso 1 1 calc R . .
H27C H 1.0596 0.0215 1.2057 0.092 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
Pd 0.0507(3) 0.0538(3) 0.0569(3) -0.0026(2) -0.0052(2) -0.00184(19)
O1 0.053(2) 0.068(2) 0.059(2) 0.0015(19) -0.0101(19) -0.0149(19)
O3 0.051(2) 0.065(2) 0.051(2) 0.0010(18) -0.0018(17) -0.0135(18)
O4 0.060(2) 0.063(2) 0.057(2) -0.0006(19) 0.0047(19) -0.0104(19)
O5 0.046(2) 0.057(2) 0.055(2) -0.0063(17) 0.0010(17) -0.0080(17)
N1 0.047(3) 0.079(3) 0.057(3) 0.007(2) -0.011(2) 0.004(2)
N2 0.066(3) 0.054(3) 0.058(3) 0.006(2) -0.011(2) -0.008(2)
C1 0.080(5) 0.101(6) 0.083(4) 0.021(4) -0.027(4) 0.008(4)
C3 0.085(5) 0.074(4) 0.078(4) 0.021(4) -0.010(4) -0.008(3)
C4 0.039(3) 0.097(5) 0.055(4) -0.004(3) -0.005(3) 0.005(3)
C5 0.043(3) 0.067(4) 0.059(4) -0.004(3) -0.002(3) -0.011(3)
C6 0.036(3) 0.054(3) 0.069(4) -0.014(3) 0.002(3) -0.001(2)
C7 0.037(3) 0.052(3) 0.051(3) -0.016(2) 0.003(2) -0.001(2)
C8 0.041(3) 0.067(4) 0.062(3) -0.013(3) 0.004(3) -0.016(3)
C9 0.045(3) 0.081(4) 0.049(3) -0.004(3) -0.002(3) -0.005(3)
C10 0.046(3) 0.058(3) 0.059(3) -0.020(3) 0.010(3) -0.002(3)
C11 0.040(3) 0.051(3) 0.071(4) -0.015(3) 0.002(3) -0.006(2)
C12 0.038(3) 0.064(4) 0.058(3) -0.015(3) -0.007(2) -0.006(3)
C13 0.059(4) 0.070(4) 0.054(3) 0.006(3) 0.004(3) 0.000(3)
C14 0.055(4) 0.065(4) 0.088(4) 0.010(3) 0.016(3) 0.011(3)
C15 0.066(4) 0.106(6) 0.108(5) 0.020(5) 0.020(4) 0.027(4)
C16 0.081(4) 0.046(3) 0.049(3) -0.004(2) 0.000(3) -0.010(3)
C17 0.058(3) 0.046(3) 0.059(3) -0.008(3) 0.002(3) -0.011(3)
C18 0.050(3) 0.040(3) 0.056(3) -0.013(2) 0.000(3) -0.007(2)
C19 0.048(3) 0.038(3) 0.048(3) -0.010(2) 0.005(2) -0.007(2)
C20 0.052(3) 0.048(3) 0.052(3) -0.010(2) 0.005(3) -0.013(2)
C21 0.052(3) 0.051(3) 0.044(3) 0.003(2) 0.002(3) -0.013(2)
C22 0.047(3) 0.044(3) 0.051(3) -0.013(2) 0.000(3) -0.001(2)
C23 0.048(3) 0.040(3) 0.049(3) -0.011(2) 0.008(2) -0.011(2)
C24 0.054(3) 0.040(3) 0.048(3) -0.005(2) 0.004(3) -0.007(2)
C25 0.058(3) 0.042(3) 0.050(3) -0.005(2) 0.001(3) -0.005(2)
C26 0.043(3) 0.063(4) 0.056(3) -0.002(3) -0.003(2) -0.001(3)
C27 0.062(4) 0.062(4) 0.060(3) -0.003(3) -0.003(3) 0.000(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
Pd N2 1.987(4) . ?
Pd N1 1.988(4) . ?
Pd O1 2.004(3) . ?
Pd O3 2.007(3) . ?
O1 C6 1.288(6) . ?
O2 C2 1.497(12) . ?
O2' C2' 1.47(2) . ?
O3 C18 1.287(5) . ?
O4 C10 1.346(6) . ?
O4 C13 1.420(6) . ?
O5 C22 1.375(5) . ?
O5 C25 1.450(5) . ?
N1 C4 1.319(7) . ?
N1 C1 1.460(7) . ?
N2 C16 1.295(6) . ?
N2 C3 1.469(7) . ?
C1 C2 1.439(11) . ?
C1 C2' 1.520(16) . ?
C2 C3 1.515(11) . ?
C2' C3 1.474(16) . ?
C4 C5 1.371(7) . ?
C5 C6 1.393(7) . ?
C6 C7 1.465(7) . ?
C7 C8 1.392(6) . ?
C7 C12 1.410(6) . ?
C8 C9 1.398(7) . ?
C9 C10 1.391(7) . ?
C10 C11 1.406(7) . ?
C11 C12 1.359(7) . ?
C13 C14 1.500(7) . ?
C14 C15 1.496(8) . ?
C16 C17 1.416(7) . ?
C17 C18 1.367(7) . ?
C18 C19 1.490(6) . ?
C19 C20 1.392(6) . ?
C19 C24 1.413(6) . ?
C20 C21 1.354(7) . ?
C21 C22 1.384(7) . ?
C22 C23 1.374(6) . ?
C23 C24 1.381(6) . ?
C25 C26 1.493(6) . ?
C26 C27 1.507(7) . ?

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
N2 Pd N1 93.72(19) . . ?
N2 Pd O1 173.36(16) . . ?
N1 Pd O1 92.47(17) . . ?
N2 Pd O3 92.73(16) . . ?
N1 Pd O3 173.14(17) . . ?
O1 Pd O3 81.00(14) . . ?
C6 O1 Pd 125.8(3) . . ?
C18 O3 Pd 124.6(3) . . ?
C10 O4 C13 117.8(4) . . ?
C22 O5 C25 119.2(4) . . ?
C4 N1 C1 116.3(5) . . ?
C4 N1 Pd 120.6(4) . . ?
C1 N1 Pd 123.1(4) . . ?
C16 N2 C3 115.1(5) . . ?
C16 N2 Pd 120.6(4) . . ?
C3 N2 Pd 124.3(4) . . ?
C2 C1 N1 112.9(6) . . ?
C2 C1 C2' 52.8(7) . . ?
N1 C1 C2' 118.2(8) . . ?
C1 C2 O2 108.1(8) . . ?
C1 C2 C3 115.9(8) . . ?
O2 C2 C3 106.8(7) . . ?
O2' C2' C3 109.5(13) . . ?
O2' C2' C1 104.5(13) . . ?
C3 C2' C1 113.6(11) . . ?
N2 C3 C2' 117.2(8) . . ?
N2 C3 C2 110.8(6) . . ?
C2' C3 C2 52.3(7) . . ?
N1 C4 C5 128.4(5) . . ?
C4 C5 C6 126.8(5) . . ?
O1 C6 C5 122.5(5) . . ?
O1 C6 C7 115.9(4) . . ?
C5 C6 C7 121.7(5) . . ?
C8 C7 C12 115.9(5) . . ?
C8 C7 C6 121.2(4) . . ?
C12 C7 C6 122.8(5) . . ?
C7 C8 C9 122.9(5) . . ?
C10 C9 C8 119.7(5) . . ?
O4 C10 C9 125.3(5) . . ?
O4 C10 C11 117.0(5) . . ?
C9 C10 C11 117.7(5) . . ?
C12 C11 C10 121.8(5) . . ?
C11 C12 C7 121.8(5) . . ?
O4 C13 C14 107.8(4) . . ?
C15 C14 C13 110.3(5) . . ?
N2 C16 C17 128.7(5) . . ?
C18 C17 C16 125.2(5) . . ?
O3 C18 C17 124.2(5) . . ?
O3 C18 C19 114.4(4) . . ?
C17 C18 C19 121.4(5) . . ?
C20 C19 C24 116.4(5) . . ?
C20 C19 C18 121.2(4) . . ?
C24 C19 C18 122.4(4) . . ?
C21 C20 C19 122.5(5) . . ?
C20 C21 C22 120.2(5) . . ?
C23 C22 O5 116.2(4) . . ?
C23 C22 C21 119.7(5) . . ?
O5 C22 C21 124.1(4) . . ?
C22 C23 C24 120.1(5) . . ?
C23 C24 C19 121.0(4) . . ?
O5 C25 C26 109.6(4) . . ?
C25 C26 C27 108.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.117