# 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_author_name                B.Sarkar
_publ_contact_author_name        'Biprajit Sarkar'
_publ_contact_author_email       sarkar@iac.uni-stuttgart.de

data_c:\x-step\sar55
_database_code_depnum_ccdc_archive 'CCDC 837298'
#TrackingRef 'sar55.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H34 N4 O Pt'
_chemical_formula_weight         673.71

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   14.1260(13)
_cell_length_b                   9.7082(8)
_cell_length_c                   21.2529(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.801(4)
_cell_angle_gamma                90.00
_cell_volume                     2862.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7150
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    4.930
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 Kappa Apex II duo'
_diffrn_measurement_method       'omega psi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25864
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.44
_reflns_number_total             7150
_reflns_number_gt                5521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex II suite, 2008'
_computing_cell_refinement       'Bruker Kappa Apex II suite, 2008'
_computing_data_reduction        'Bruker Kappa Apex II suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0268P)^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         7150
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_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 0.2327(3) 0.0155(3) 0.30850(18) 0.0132(8) Uani 1 1 d . . .
C2 C 0.1650(3) 0.0159(3) 0.24986(18) 0.0113(7) Uani 1 1 d . . .
C3 C 0.1981(3) 0.0084(3) 0.19154(18) 0.0123(8) Uani 1 1 d . . .
H3A H 0.1535 0.0127 0.1521 0.015 Uiso 1 1 calc R . .
C4 C 0.2953(3) -0.0050(3) 0.19149(18) 0.0136(8) Uani 1 1 d . . .
C5 C 0.3597(3) -0.0110(3) 0.25063(18) 0.0147(8) Uani 1 1 d . . .
H5A H 0.4263 -0.0228 0.2501 0.018 Uiso 1 1 calc R . .
C6 C 0.3317(3) -0.0006(3) 0.30968(18) 0.0145(8) Uani 1 1 d . . .
C7 C 0.4035(3) -0.0024(4) 0.37301(19) 0.0183(8) Uani 1 1 d . . .
C8 C 0.3985(3) 0.1357(4) 0.40817(19) 0.0230(9) Uani 1 1 d . . .
H8C H 0.4444 0.1344 0.4489 0.028 Uiso 1 1 calc R . .
H8B H 0.3332 0.1493 0.4164 0.028 Uiso 1 1 calc R . .
H8A H 0.4148 0.2113 0.3815 0.028 Uiso 1 1 calc R . .
C9 C 0.5067(3) -0.0214(4) 0.3636(2) 0.0275(10) Uani 1 1 d . . .
H9C H 0.5500 -0.0221 0.4054 0.033 Uiso 1 1 calc R . .
H9B H 0.5243 0.0546 0.3377 0.033 Uiso 1 1 calc R . .
H9A H 0.5123 -0.1089 0.3416 0.033 Uiso 1 1 calc R . .
C10 C 0.3790(3) -0.1223(4) 0.4150(2) 0.0272(10) Uani 1 1 d . . .
H10C H 0.4251 -0.1233 0.4556 0.033 Uiso 1 1 calc R . .
H10B H 0.3828 -0.2097 0.3925 0.033 Uiso 1 1 calc R . .
H10A H 0.3137 -0.1100 0.4234 0.033 Uiso 1 1 calc R . .
C11 C 0.3354(3) -0.0100(4) 0.12931(19) 0.0166(8) Uani 1 1 d . . .
C12 C 0.3956(3) 0.1193(4) 0.1256(2) 0.0249(10) Uani 1 1 d . . .
H12C H 0.4216 0.1178 0.0860 0.030 Uiso 1 1 calc R . .
H12B H 0.4488 0.1222 0.1625 0.030 Uiso 1 1 calc R . .
H12A H 0.3550 0.2011 0.1260 0.030 Uiso 1 1 calc R . .
C13 C 0.3986(3) -0.1379(4) 0.1285(2) 0.0248(10) Uani 1 1 d . . .
H13C H 0.4237 -0.1400 0.0885 0.030 Uiso 1 1 calc R . .
H13B H 0.3601 -0.2208 0.1314 0.030 Uiso 1 1 calc R . .
H13A H 0.4525 -0.1347 0.1650 0.030 Uiso 1 1 calc R . .
C14 C 0.2563(3) -0.0163(4) 0.0700(2) 0.0239(9) Uani 1 1 d . . .
H14C H 0.2854 -0.0192 0.0316 0.029 Uiso 1 1 calc R . .
H14B H 0.2153 0.0655 0.0684 0.029 Uiso 1 1 calc R . .
H14A H 0.2173 -0.0992 0.0717 0.029 Uiso 1 1 calc R . .
C15 C -0.0036(3) 0.0527(3) 0.20357(17) 0.0120(7) Uani 1 1 d . . .
C16 C -0.0614(3) 0.1692(3) 0.19980(17) 0.0127(7) Uani 1 1 d . . .
H16A H -0.0472 0.2392 0.2314 0.015 Uiso 1 1 calc R . .
C17 C -0.1394(3) 0.1839(4) 0.15029(17) 0.0159(8) Uani 1 1 d . . .
H17A H -0.1792 0.2633 0.1483 0.019 Uiso 1 1 calc R . .
C18 C -0.1599(3) 0.0836(3) 0.10375(18) 0.0171(8) Uani 1 1 d . . .
H18A H -0.2141 0.0934 0.0701 0.021 Uiso 1 1 calc R . .
C19 C -0.1013(3) -0.0310(4) 0.10618(18) 0.0169(8) Uani 1 1 d . . .
H19A H -0.1146 -0.0991 0.0736 0.020 Uiso 1 1 calc R . .
C20 C -0.0233(3) -0.0469(3) 0.15603(16) 0.0136(7) Uani 1 1 d . . .
H20A H 0.0166 -0.1261 0.1577 0.016 Uiso 1 1 calc R . .
C21 C -0.0284(3) 0.1560(3) 0.44906(18) 0.0164(8) Uani 1 1 d . . .
C22 C -0.0383(3) 0.2111(4) 0.50865(18) 0.0219(9) Uani 1 1 d . . .
H22A H -0.0991 0.2430 0.5156 0.026 Uiso 1 1 calc R . .
C23 C 0.0408(3) 0.2178(4) 0.55631(19) 0.0226(9) Uani 1 1 d . . .
H23A H 0.0356 0.2550 0.5969 0.027 Uiso 1 1 calc R . .
C24 C 0.1298(3) 0.1698(4) 0.54526(18) 0.0212(9) Uani 1 1 d . . .
H24A H 0.1850 0.1717 0.5786 0.025 Uiso 1 1 calc R . .
C25 C 0.1364(3) 0.1201(4) 0.48608(18) 0.0185(9) Uani 1 1 d . . .
H25A H 0.1971 0.0896 0.4784 0.022 Uiso 1 1 calc R . .
C26 C -0.1629(3) 0.0456(3) 0.30253(17) 0.0133(7) Uani 1 1 d . . .
C27 C -0.1615(3) -0.0801(3) 0.27212(18) 0.0159(8) Uani 1 1 d . . .
H27A H -0.1067 -0.1385 0.2815 0.019 Uiso 1 1 calc R . .
C28 C -0.2422(3) -0.1190(4) 0.2275(2) 0.0229(9) Uani 1 1 d . . .
H28A H -0.2431 -0.2052 0.2062 0.027 Uiso 1 1 calc R . .
C29 C -0.3211(3) -0.0325(4) 0.2140(2) 0.0245(10) Uani 1 1 d . . .
H29A H -0.3759 -0.0596 0.1834 0.029 Uiso 1 1 calc R . .
C30 C -0.3209(3) 0.0922(4) 0.2444(2) 0.0218(9) Uani 1 1 d . . .
H30A H -0.3754 0.1511 0.2346 0.026 Uiso 1 1 calc R . .
C31 C -0.2421(3) 0.1325(4) 0.28911(18) 0.0178(8) Uani 1 1 d . . .
H31A H -0.2420 0.2186 0.3104 0.021 Uiso 1 1 calc R . .
N1 N 0.0708(2) 0.0349(3) 0.25806(14) 0.0111(6) Uani 1 1 d . . .
N2 N -0.0806(2) 0.0853(3) 0.34974(14) 0.0126(7) Uani 1 1 d . . .
N3 N -0.1064(2) 0.1380(3) 0.40132(15) 0.0172(7) Uani 1 1 d . . .
N4 N 0.0586(2) 0.1132(3) 0.43820(14) 0.0150(7) Uani 1 1 d . . .
O1 O 0.19726(19) 0.0376(2) 0.36127(12) 0.0158(6) Uani 1 1 d . . .
Pt1 Pt 0.056908(10) 0.061782(13) 0.348124(6) 0.01121(4) 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
C1 0.011(2) 0.0107(16) 0.016(2) 0.0013(14) -0.0015(16) -0.0018(14)
C2 0.0088(19) 0.0065(14) 0.0175(19) 0.0015(13) -0.0003(15) 0.0000(13)
C3 0.010(2) 0.0095(16) 0.0149(19) 0.0009(14) -0.0041(15) -0.0005(14)
C4 0.015(2) 0.0094(16) 0.016(2) -0.0012(14) 0.0020(16) -0.0010(15)
C5 0.0072(19) 0.0125(16) 0.024(2) 0.0003(15) 0.0014(16) 0.0015(14)
C6 0.013(2) 0.0086(16) 0.019(2) 0.0025(15) -0.0026(16) -0.0010(15)
C7 0.013(2) 0.0206(19) 0.018(2) 0.0015(16) -0.0053(17) -0.0007(16)
C8 0.021(2) 0.023(2) 0.022(2) -0.0039(17) -0.0062(18) -0.0052(17)
C9 0.016(2) 0.034(2) 0.028(2) 0.0027(18) -0.0077(19) 0.0018(18)
C10 0.024(3) 0.028(2) 0.024(2) 0.0067(18) -0.0100(19) 0.0000(19)
C11 0.011(2) 0.0183(18) 0.021(2) -0.0006(15) 0.0034(16) -0.0032(16)
C12 0.021(2) 0.029(2) 0.026(2) 0.0056(18) 0.0061(19) -0.0049(19)
C13 0.023(2) 0.026(2) 0.030(2) -0.0033(18) 0.015(2) 0.0056(18)
C14 0.020(2) 0.030(2) 0.023(2) -0.0045(17) 0.0076(19) -0.0004(18)
C15 0.0090(18) 0.0122(16) 0.0143(18) 0.0009(14) 0.0008(14) -0.0029(15)
C16 0.014(2) 0.0121(16) 0.0126(18) -0.0019(14) 0.0029(15) 0.0005(15)
C17 0.015(2) 0.0157(17) 0.016(2) 0.0027(15) 0.0011(16) 0.0022(16)
C18 0.013(2) 0.023(2) 0.0143(19) 0.0029(15) -0.0026(15) -0.0012(16)
C19 0.017(2) 0.0190(19) 0.014(2) -0.0018(14) -0.0008(16) -0.0046(15)
C20 0.0163(19) 0.0128(17) 0.0114(18) 0.0020(14) 0.0021(15) 0.0012(15)
C21 0.022(2) 0.0115(17) 0.016(2) -0.0005(14) 0.0061(17) -0.0037(16)
C22 0.035(3) 0.0158(19) 0.017(2) -0.0030(15) 0.0106(19) -0.0029(17)
C23 0.039(3) 0.0159(19) 0.013(2) -0.0037(15) 0.0061(19) -0.0041(18)
C24 0.029(2) 0.0180(19) 0.014(2) 0.0021(15) -0.0027(18) -0.0099(17)
C25 0.023(2) 0.0130(17) 0.018(2) 0.0023(15) -0.0004(17) -0.0027(16)
C26 0.0122(19) 0.0130(17) 0.0156(19) 0.0019(14) 0.0045(15) -0.0013(15)
C27 0.014(2) 0.0135(18) 0.020(2) 0.0010(15) 0.0038(16) 0.0020(15)
C28 0.024(2) 0.0146(18) 0.029(2) -0.0067(17) 0.0023(19) -0.0052(17)
C29 0.016(2) 0.028(2) 0.028(2) -0.0040(17) -0.0015(18) -0.0043(17)
C30 0.010(2) 0.024(2) 0.031(2) 0.0017(17) 0.0032(18) 0.0025(16)
C31 0.021(2) 0.0139(18) 0.020(2) 0.0000(15) 0.0080(17) 0.0005(16)
N1 0.0113(16) 0.0108(14) 0.0106(15) -0.0012(11) 0.0003(12) 0.0006(12)
N2 0.0137(17) 0.0116(15) 0.0127(16) 0.0008(11) 0.0031(13) -0.0009(12)
N3 0.0223(19) 0.0126(15) 0.0174(18) -0.0006(12) 0.0062(15) 0.0003(13)
N4 0.0229(19) 0.0103(13) 0.0118(16) -0.0009(12) 0.0032(14) -0.0023(13)
O1 0.0142(14) 0.0186(13) 0.0124(13) 0.0012(10) -0.0031(11) -0.0009(11)
Pt1 0.01315(8) 0.01024(6) 0.00949(7) -0.00028(6) 0.00014(5) -0.00068(6)

_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 O1 1.329(4) . ?
C1 C6 1.403(5) . ?
C1 C2 1.422(5) . ?
C2 N1 1.386(5) . ?
C2 C3 1.407(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.408(5) . ?
C4 C11 1.534(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.526(5) . ?
C7 C9 1.519(6) . ?
C7 C8 1.543(5) . ?
C7 C10 1.544(5) . ?
C11 C14 1.521(5) . ?
C11 C12 1.526(5) . ?
C11 C13 1.531(5) . ?
C15 C16 1.388(5) . ?
C15 C20 1.389(5) . ?
C15 N1 1.421(4) . ?
C16 C17 1.382(5) . ?
C17 C18 1.379(5) . ?
C18 C19 1.382(5) . ?
C19 C20 1.387(5) . ?
C21 N4 1.358(5) . ?
C21 N3 1.362(5) . ?
C21 C22 1.406(5) . ?
C22 C23 1.362(6) . ?
C23 C24 1.401(6) . ?
C24 C25 1.367(5) . ?
C25 N4 1.352(5) . ?
C26 C27 1.383(5) . ?
C26 C31 1.388(5) . ?
C26 N2 1.438(5) . ?
C27 C28 1.392(5) . ?
C28 C29 1.382(6) . ?
C29 C30 1.372(5) . ?
C30 C31 1.378(5) . ?
N1 Pt1 1.978(3) . ?
N2 N3 1.321(4) . ?
N2 Pt1 1.962(3) . ?
N4 Pt1 1.974(3) . ?
O1 Pt1 1.964(3) . ?

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
O1 C1 C6 122.4(3) . . ?
O1 C1 C2 116.2(3) . . ?
C6 C1 C2 121.4(4) . . ?
N1 C2 C3 127.1(3) . . ?
N1 C2 C1 113.2(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C11 122.2(3) . . ?
C5 C4 C11 119.1(3) . . ?
C6 C5 C4 123.9(4) . . ?
C5 C6 C1 116.4(3) . . ?
C5 C6 C7 122.8(3) . . ?
C1 C6 C7 120.8(4) . . ?
C9 C7 C6 112.4(3) . . ?
C9 C7 C8 107.5(3) . . ?
C6 C7 C8 109.5(3) . . ?
C9 C7 C10 108.0(3) . . ?
C6 C7 C10 109.5(3) . . ?
C8 C7 C10 109.9(3) . . ?
C14 C11 C12 108.7(3) . . ?
C14 C11 C13 107.3(3) . . ?
C12 C11 C13 109.6(3) . . ?
C14 C11 C4 112.5(3) . . ?
C12 C11 C4 108.5(3) . . ?
C13 C11 C4 110.2(3) . . ?
C16 C15 C20 119.3(3) . . ?
C16 C15 N1 118.9(3) . . ?
C20 C15 N1 121.7(3) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 119.9(3) . . ?
C18 C19 C20 120.2(3) . . ?
C19 C20 C15 120.0(3) . . ?
N4 C21 N3 117.8(3) . . ?
N4 C21 C22 121.0(4) . . ?
N3 C21 C22 121.1(4) . . ?
C23 C22 C21 118.8(4) . . ?
C22 C23 C24 119.7(4) . . ?
C25 C24 C23 119.3(4) . . ?
N4 C25 C24 121.6(4) . . ?
C27 C26 C31 121.5(4) . . ?
C27 C26 N2 118.8(3) . . ?
C31 C26 N2 119.7(3) . . ?
C26 C27 C28 118.5(3) . . ?
C29 C28 C27 120.1(4) . . ?
C30 C29 C28 120.6(4) . . ?
C29 C30 C31 120.4(4) . . ?
C30 C31 C26 119.0(3) . . ?
C2 N1 C15 119.6(3) . . ?
C2 N1 Pt1 114.3(2) . . ?
C15 N1 Pt1 125.5(2) . . ?
N3 N2 C26 111.7(3) . . ?
N3 N2 Pt1 119.2(2) . . ?
C26 N2 Pt1 129.0(2) . . ?
N2 N3 C21 110.9(3) . . ?
C25 N4 C21 119.4(3) . . ?
C25 N4 Pt1 127.1(3) . . ?
C21 N4 Pt1 113.3(2) . . ?
C1 O1 Pt1 115.4(2) . . ?
N2 Pt1 O1 170.98(11) . . ?
N2 Pt1 N4 77.62(13) . . ?
O1 Pt1 N4 93.67(12) . . ?
N2 Pt1 N1 108.09(12) . . ?
O1 Pt1 N1 80.86(11) . . ?
N4 Pt1 N1 170.59(12) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.44
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.987
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.146