# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Muhammad Mazhar'
'Mazhar Hamid'
'Kieran Molloy'
'Asif Ali Tahir'
'K.G.U. Wijayantha'

_publ_contact_author_name        'Muhammad Mazhar'
_publ_contact_author_email       MAZHAR42PK@YAHOO.COM

_publ_section_title              
;
Photooxidation of water by NiTiO3 deposited from
Single Source Precursor [Ni2Ti2(OEt)2(?-OEt)6(acac)4] by AACVD
;

# Attachment 'CIF_file_for_Ni-Ti.cif'

data_c:\x-ray\helix\h06kcm21\maxus\h06kcm21
_database_code_depnum_ccdc_archive 'CCDC 706447'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H68 Ni2 O16 Ti2'
_chemical_formula_weight         970.12

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   11.9530(2)
_cell_length_b                   14.2860(4)
_cell_length_c                   14.8200(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.119(1)
_cell_angle_gamma                90.00
_cell_volume                     2327.44(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    62554
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Block
_exptl_crystal_colour            Pale-green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.83
_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  KappaCCD
_diffrn_measurement_method       KappaCCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41653
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5320
_reflns_number_gt                3701
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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^)+(0.0556P)^2^+1.5630P] 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         5320
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
Ni1 Ni -0.09067(3) 0.08750(2) -0.00922(3) 0.02671(12) Uani 1 1 d . . .
Ti2 Ti 0.15461(5) 0.06535(4) 0.17359(4) 0.03036(15) Uani 1 1 d . . .
O1 O 0.18210(19) 0.20562(14) 0.17044(16) 0.0407(5) Uani 1 1 d . . .
O2 O 0.33337(18) 0.06113(14) 0.19463(15) 0.0375(5) Uani 1 1 d . . .
O3 O -0.07416(17) 0.22676(13) -0.01546(14) 0.0343(5) Uani 1 1 d . . .
O4 O -0.26072(17) 0.10268(14) -0.01902(15) 0.0345(5) Uani 1 1 d . . .
O5 O 0.1953(2) 0.06871(15) 0.30343(15) 0.0429(5) Uani 1 1 d . . .
O6 O 0.14345(17) -0.06582(13) 0.15778(13) 0.0297(4) Uani 1 1 d . . .
O7 O 0.09883(16) 0.06066(13) 0.02263(13) 0.0268(4) Uani 1 1 d . . .
O8 O -0.01332(17) 0.09009(13) 0.14043(13) 0.0290(4) Uani 1 1 d . . .
C1 C 0.2594(4) 0.3591(2) 0.1939(3) 0.0635(11) Uani 1 1 d . . .
H1A H 0.1725 0.3725 0.1735 0.095 Uiso 1 1 calc R . .
H1B H 0.2891 0.3878 0.1474 0.095 Uiso 1 1 calc R . .
H1C H 0.3043 0.3849 0.2596 0.095 Uiso 1 1 calc R . .
C2 C 0.2783(3) 0.2556(2) 0.1958(2) 0.0433(8) Uani 1 1 d . . .
C3 C 0.3939(3) 0.2184(2) 0.2227(3) 0.0496(9) Uani 1 1 d . . .
H3 H 0.4612 0.2601 0.2438 0.060 Uiso 1 1 calc R . .
C4 C 0.4163(3) 0.1232(2) 0.2203(2) 0.0422(8) Uani 1 1 d . . .
C5 C 0.5431(3) 0.0875(3) 0.2464(3) 0.0592(10) Uani 1 1 d . . .
H5A H 0.5633 0.0425 0.3003 0.089 Uiso 1 1 calc R . .
H5B H 0.6005 0.1400 0.2667 0.089 Uiso 1 1 calc R . .
H5C H 0.5486 0.0568 0.1892 0.089 Uiso 1 1 calc R . .
C6 C -0.1081(3) 0.3880(2) -0.0023(3) 0.0512(9) Uani 1 1 d . . .
H6A H -0.0700 0.4035 0.0677 0.077 Uiso 1 1 calc R . .
H6B H -0.1779 0.4295 -0.0346 0.077 Uiso 1 1 calc R . .
H6C H -0.0489 0.3963 -0.0323 0.077 Uiso 1 1 calc R . .
C7 C -0.1509(3) 0.2874(2) -0.0143(2) 0.0371(7) Uani 1 1 d . . .
C8 C -0.2680(3) 0.2684(2) -0.0197(2) 0.0405(7) Uani 1 1 d . . .
H8 H -0.3188 0.3203 -0.0222 0.049 Uiso 1 1 calc R . .
C9 C -0.3162(3) 0.1789(2) -0.0218(2) 0.0378(7) Uani 1 1 d . . .
C10 C -0.4441(3) 0.1684(3) -0.0259(3) 0.0527(9) Uani 1 1 d . . .
H10A H -0.4901 0.1254 -0.0791 0.079 Uiso 1 1 calc R . .
H10B H -0.4842 0.2296 -0.0380 0.079 Uiso 1 1 calc R . .
H10C H -0.4408 0.1433 0.0366 0.079 Uiso 1 1 calc R . .
C11 C 0.2456(5) 0.1155(3) 0.3960(3) 0.0910(16) Uani 1 1 d . . .
H11A H 0.1899 0.1085 0.4305 0.109 Uiso 1 1 calc R . .
H11B H 0.2538 0.1831 0.3853 0.109 Uiso 1 1 calc R . .
C12 C 0.3629(5) 0.0774(4) 0.4558(4) 0.114(2) Uani 1 1 d . . .
H12A H 0.3959 0.1104 0.5188 0.172 Uiso 1 1 calc R . .
H12B H 0.4183 0.0850 0.4221 0.172 Uiso 1 1 calc R . .
H12C H 0.3545 0.0107 0.4673 0.172 Uiso 1 1 calc R . .
C13 C 0.1705(3) -0.1376(2) 0.2304(2) 0.0371(7) Uani 1 1 d . . .
H13A H 0.1209 -0.1937 0.2011 0.044 Uiso 1 1 calc R . .
H13B H 0.1483 -0.1157 0.2846 0.044 Uiso 1 1 calc R . .
C14 C 0.3023(3) -0.1634(3) 0.2706(3) 0.0535(9) Uani 1 1 d . . .
H14A H 0.3176 -0.2128 0.3199 0.080 Uiso 1 1 calc R . .
H14B H 0.3514 -0.1083 0.3010 0.080 Uiso 1 1 calc R . .
H14C H 0.3242 -0.1859 0.2173 0.080 Uiso 1 1 calc R . .
C15 C 0.1346(3) 0.1145(2) -0.0449(3) 0.0431(8) Uani 1 1 d . . .
H15A H 0.1072 0.1799 -0.0447 0.052 Uiso 1 1 calc R . .
H15B H 0.0901 0.0894 -0.1118 0.052 Uiso 1 1 calc R . .
C16 C 0.2645(3) 0.1164(3) -0.0261(3) 0.0530(9) Uani 1 1 d . . .
H16A H 0.2772 0.1546 -0.0762 0.079 Uiso 1 1 calc R . .
H16B H 0.2931 0.0525 -0.0283 0.079 Uiso 1 1 calc R . .
H16C H 0.3101 0.1434 0.0389 0.079 Uiso 1 1 calc R . .
C17 C -0.0635(3) 0.1424(2) 0.1979(2) 0.0365(7) Uani 1 1 d . . .
H17A H -0.1182 0.1916 0.1567 0.044 Uiso 1 1 calc R . .
H17B H 0.0029 0.1735 0.2526 0.044 Uiso 1 1 calc R . .
C18 C -0.1329(4) 0.0803(3) 0.2381(3) 0.0568(10) Uani 1 1 d . . .
H18A H -0.1664 0.1175 0.2771 0.085 Uiso 1 1 calc R . .
H18B H -0.0784 0.0322 0.2798 0.085 Uiso 1 1 calc R . .
H18C H -0.1994 0.0502 0.1839 0.085 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
Ni1 0.0262(2) 0.0227(2) 0.0324(2) -0.00074(15) 0.01277(15) 0.00122(14)
Ti2 0.0281(3) 0.0269(3) 0.0338(3) -0.0040(2) 0.0097(2) -0.0004(2)
O1 0.0374(12) 0.0282(11) 0.0497(13) -0.0055(9) 0.0098(10) -0.0019(9)
O2 0.0285(11) 0.0332(11) 0.0462(12) -0.0026(9) 0.0097(9) -0.0024(9)
O3 0.0380(11) 0.0258(11) 0.0399(11) -0.0001(9) 0.0163(9) 0.0036(9)
O4 0.0277(10) 0.0338(12) 0.0434(12) -0.0014(9) 0.0156(9) 0.0029(9)
O5 0.0475(13) 0.0438(13) 0.0308(11) -0.0075(9) 0.0082(10) -0.0002(10)
O6 0.0308(11) 0.0252(10) 0.0328(11) 0.0019(8) 0.0121(9) 0.0015(8)
O7 0.0260(10) 0.0245(10) 0.0314(10) 0.0017(8) 0.0128(8) -0.0004(8)
O8 0.0311(10) 0.0271(10) 0.0306(10) -0.0036(8) 0.0140(8) 0.0005(8)
C1 0.071(3) 0.0269(19) 0.084(3) -0.0101(18) 0.022(2) -0.0075(17)
C2 0.049(2) 0.0315(17) 0.0427(18) -0.0061(14) 0.0107(15) -0.0079(15)
C3 0.0412(19) 0.0392(19) 0.063(2) -0.0111(16) 0.0151(17) -0.0147(15)
C4 0.0328(17) 0.0461(19) 0.0438(19) -0.0036(15) 0.0108(14) -0.0063(15)
C5 0.0318(18) 0.057(2) 0.084(3) -0.011(2) 0.0181(18) -0.0046(16)
C6 0.067(2) 0.0285(17) 0.059(2) -0.0016(15) 0.0265(19) 0.0018(16)
C7 0.050(2) 0.0279(16) 0.0327(16) 0.0013(12) 0.0158(14) 0.0061(14)
C8 0.0450(19) 0.0330(17) 0.0429(18) 0.0022(14) 0.0168(15) 0.0138(14)
C9 0.0321(16) 0.047(2) 0.0322(16) 0.0002(14) 0.0105(13) 0.0093(14)
C10 0.0347(18) 0.057(2) 0.066(2) 0.0017(18) 0.0202(17) 0.0080(16)
C11 0.117(4) 0.069(3) 0.053(3) -0.005(2) -0.003(3) -0.010(3)
C12 0.104(4) 0.132(5) 0.063(3) 0.014(3) -0.015(3) -0.040(4)
C13 0.0476(18) 0.0302(16) 0.0332(16) 0.0049(13) 0.0155(14) -0.0002(14)
C14 0.058(2) 0.054(2) 0.046(2) 0.0158(17) 0.0181(17) 0.0208(18)
C15 0.050(2) 0.0341(17) 0.056(2) 0.0030(15) 0.0323(17) -0.0044(14)
C16 0.048(2) 0.053(2) 0.060(2) 0.0054(18) 0.0237(18) -0.0005(17)
C17 0.0392(17) 0.0374(17) 0.0349(16) -0.0036(13) 0.0169(14) 0.0077(13)
C18 0.066(2) 0.063(2) 0.058(2) 0.0018(18) 0.042(2) 0.0038(19)

_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
Ni1 O4 1.9920(19) . ?
Ni1 O3 2.0050(19) . ?
Ni1 O8 2.0408(19) . ?
Ni1 O6 2.0617(19) 3 ?
Ni1 O7 2.1246(18) 3 ?
Ni1 O7 2.1589(18) . ?
Ni1 Ti2 3.1302(6) . ?
Ni1 Ti2 3.1344(6) 3 ?
Ti2 O5 1.791(2) . ?
Ti2 O6 1.8867(19) . ?
Ti2 O8 1.9029(19) . ?
Ti2 O1 2.034(2) . ?
Ti2 O2 2.036(2) . ?
Ti2 O7 2.0696(18) . ?
Ti2 Ni1 3.1344(6) 3 ?
O1 C2 1.278(4) . ?
O2 C4 1.272(4) . ?
O3 C7 1.267(3) . ?
O4 C9 1.267(3) . ?
O5 C11 1.430(5) . ?
O6 C13 1.429(3) . ?
O6 Ni1 2.0617(19) 3 ?
O7 C15 1.454(3) . ?
O7 Ni1 2.1246(18) 3 ?
O8 C17 1.431(3) . ?
C1 C2 1.495(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.499(5) . ?
C6 C7 1.513(4) . ?
C7 C8 1.396(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.513(4) . ?
C11 C12 1.440(7) . ?
C13 C14 1.495(4) . ?
C15 C16 1.466(5) . ?
C17 C18 1.489(4) . ?

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
O4 Ni1 O3 90.27(8) . . ?
O4 Ni1 O8 95.23(8) . . ?
O3 Ni1 O8 91.22(8) . . ?
O4 Ni1 O6 93.60(8) . 3 ?
O3 Ni1 O6 95.41(7) . 3 ?
O8 Ni1 O6 168.93(7) . 3 ?
O4 Ni1 O7 95.36(7) . 3 ?
O3 Ni1 O7 170.40(8) . 3 ?
O8 Ni1 O7 95.98(7) . 3 ?
O6 Ni1 O7 76.52(7) 3 3 ?
O4 Ni1 O7 171.21(7) . . ?
O3 Ni1 O7 94.16(7) . . ?
O8 Ni1 O7 77.11(7) . . ?
O6 Ni1 O7 93.54(7) 3 . ?
O7 Ni1 O7 81.33(7) 3 . ?
O4 Ni1 Ti2 131.02(6) . . ?
O3 Ni1 Ti2 93.70(6) . . ?
O8 Ni1 Ti2 35.96(5) . . ?
O6 Ni1 Ti2 134.35(5) 3 . ?
O7 Ni1 Ti2 88.47(5) 3 . ?
O7 Ni1 Ti2 41.16(5) . . ?
O4 Ni1 Ti2 95.09(6) . 3 ?
O3 Ni1 Ti2 130.83(6) . 3 ?
O8 Ni1 Ti2 136.50(5) . 3 ?
O6 Ni1 Ti2 35.55(5) 3 3 ?
O7 Ni1 Ti2 40.98(5) 3 3 ?
O7 Ni1 Ti2 87.76(5) . 3 ?
Ti2 Ni1 Ti2 117.513(14) . 3 ?
O5 Ti2 O6 97.83(9) . . ?
O5 Ti2 O8 94.95(9) . . ?
O6 Ti2 O8 97.84(8) . . ?
O5 Ti2 O1 91.15(9) . . ?
O6 Ti2 O1 168.45(9) . . ?
O8 Ti2 O1 88.55(8) . . ?
O5 Ti2 O2 90.59(9) . . ?
O6 Ti2 O2 90.48(8) . . ?
O8 Ti2 O2 169.27(8) . . ?
O1 Ti2 O2 82.15(8) . . ?
O5 Ti2 O7 177.21(9) . . ?
O6 Ti2 O7 81.75(8) . . ?
O8 Ti2 O7 82.38(8) . . ?
O1 Ti2 O7 89.62(8) . . ?
O2 Ti2 O7 92.17(8) . . ?
O5 Ti2 Ni1 133.97(7) . . ?
O6 Ti2 Ni1 89.79(6) . . ?
O8 Ti2 Ni1 39.03(6) . . ?
O1 Ti2 Ni1 89.16(6) . . ?
O2 Ti2 Ni1 134.89(6) . . ?
O7 Ti2 Ni1 43.36(5) . . ?
O5 Ti2 Ni1 137.25(7) . 3 ?
O6 Ti2 Ni1 39.44(6) . 3 ?
O8 Ti2 Ni1 91.04(6) . 3 ?
O1 Ti2 Ni1 131.36(6) . 3 ?
O2 Ti2 Ni1 91.11(6) . 3 ?
O7 Ti2 Ni1 42.31(5) . 3 ?
Ni1 Ti2 Ni1 62.487(14) . 3 ?
C2 O1 Ti2 132.7(2) . . ?
C4 O2 Ti2 132.3(2) . . ?
C7 O3 Ni1 126.4(2) . . ?
C9 O4 Ni1 127.0(2) . . ?
C11 O5 Ti2 151.5(3) . . ?
C13 O6 Ti2 129.42(18) . . ?
C13 O6 Ni1 125.50(17) . 3 ?
Ti2 O6 Ni1 105.01(9) . 3 ?
C15 O7 Ti2 132.09(18) . . ?
C15 O7 Ni1 118.56(17) . 3 ?
Ti2 O7 Ni1 96.71(7) . 3 ?
C15 O7 Ni1 108.82(16) . . ?
Ti2 O7 Ni1 95.48(7) . . ?
Ni1 O7 Ni1 98.67(7) 3 . ?
C17 O8 Ti2 126.15(17) . . ?
C17 O8 Ni1 122.67(17) . . ?
Ti2 O8 Ni1 105.02(8) . . ?
O1 C2 C3 123.5(3) . . ?
O1 C2 C1 115.8(3) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 123.3(3) . . ?
O2 C4 C3 123.7(3) . . ?
O2 C4 C5 115.5(3) . . ?
C3 C4 C5 120.8(3) . . ?
O3 C7 C8 125.5(3) . . ?
O3 C7 C6 116.0(3) . . ?
C8 C7 C6 118.5(3) . . ?
C7 C8 C9 125.0(3) . . ?
O4 C9 C8 125.4(3) . . ?
O4 C9 C10 115.0(3) . . ?
C8 C9 C10 119.5(3) . . ?
O5 C11 C12 110.8(4) . . ?
O6 C13 C14 111.6(3) . . ?
O7 C15 C16 117.0(3) . . ?
O8 C17 C18 110.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.081