 
data_enstatitep0
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Mg2 O6 Si2'
_chemical_formula_weight          200.80
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mg'  'Mg'   0.0486   0.0363
 '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'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z'
 'x, -y-1/2, z-1/2'


_diffrn_ambient_pressure          100(1)
_diffrn_ambient_temperature       293(2)
_cell_length_a                    18.210(3)
_cell_length_b                    8.8196(15)
_cell_length_c                    5.1767(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      831.4(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.208
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              800
_exptl_absorpt_coefficient_mu     1.102
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             3316
_diffrn_reflns_av_R_equivalents   0.0636
_diffrn_reflns_av_sigmaI/netI     0.0622
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          3.22
_diffrn_reflns_theta_max          28.26
_reflns_number_total              603
_reflns_number_gt                 392
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_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^)+(0.0519P)^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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          603
_refine_ls_number_parameters      61
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0682
_refine_ls_R_factor_gt            0.0391
_refine_ls_wR_factor_ref          0.1012
_refine_ls_wR_factor_gt           0.0918
_refine_ls_goodness_of_fit_ref    1.001
_refine_ls_restrained_S_all       1.001
_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
SiA Si 0.27146(9) 0.3420(2) 0.0505(2) 0.0065(4) Uani 1 1 d . . .
SiB Si 0.47368(8) 0.3370(2) 0.7985(2) 0.0052(4) Uani 1 1 d . . .
Mg1 Mg 0.37587(11) 0.6538(2) 0.8659(3) 0.0069(5) Uani 1 1 d . . .
Mg2 Mg 0.37691(11) 0.4868(2) 0.3589(3) 0.0096(5) Uani 1 1 d . . .
O1A O 0.1832(2) 0.3392(4) 0.0359(5) 0.0040(8) Uiso 1 1 d . . .
O2A O 0.3111(2) 0.5022(4) 0.0432(5) 0.0080(9) Uiso 1 1 d . . .
O3A O 0.3028(2) 0.2232(4) 0.8299(5) 0.0056(8) Uiso 1 1 d . . .
O1B O 0.5626(2) 0.3396(4) 0.7995(5) 0.0047(8) Uiso 1 1 d . . .
O2B O 0.4325(2) 0.4820(4) 0.6888(5) 0.0075(8) Uiso 1 1 d . . .
03B O 0.4478(2) 0.1957(4) 0.6037(5) 0.0039(8) 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
SiA 0.0063(14) 0.0092(15) 0.0039(5) 0.0006(7) -0.0004(6) -0.0006(6)
SiB 0.0046(14) 0.0071(15) 0.0039(5) 0.0002(6) -0.0001(6) 0.0008(6)
Mg1 0.0051(16) 0.0105(17) 0.0050(7) 0.0010(8) 0.0002(7) 0.0007(7)
Mg2 0.0103(18) 0.0114(17) 0.0070(7) 0.0003(9) -0.0017(8) -0.0006(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
SiA O2A 1.586(4) . ?
SiA O1A 1.609(4) . ?
SiA O3A 1.651(4) 1_554 ?
SiA O3A 1.658(3) 8_565 ?
SiA Mg2 2.805(2) . ?
SiA Mg1 3.141(2) 2_564 ?
SiA Mg2 3.250(3) 2_564 ?
SiB O2B 1.588(4) . ?
SiB O1B 1.619(4) . ?
SiB 03B 1.671(4) . ?
SiB 03B 1.674(3) 8_566 ?
SiB Mg2 3.167(2) . ?
SiB Mg2 3.238(3) 5_666 ?
SiB Mg1 3.245(2) 5_667 ?
Mg1 O2A 2.006(4) 1_556 ?
Mg1 O1A 2.020(3) 2_565 ?
Mg1 O2B 2.049(4) . ?
Mg1 O1B 2.064(4) 5_667 ?
Mg1 O1A 2.146(4) 7_666 ?
Mg1 O1B 2.162(4) 4_656 ?
Mg1 Mg2 2.947(2) 1_556 ?
Mg1 Mg2 3.010(2) . ?
Mg1 Mg1 3.095(2) 8_576 ?
Mg1 Mg1 3.095(2) 8_575 ?
Mg1 SiA 3.141(2) 2_565 ?
Mg1 Mg2 3.170(3) 8_576 ?
Mg2 O2B 1.986(3) . ?
Mg2 O2A 2.032(4) . ?
Mg2 O1B 2.057(4) 5_666 ?
Mg2 O1A 2.096(4) 2_565 ?
Mg2 O3A 2.297(4) 8_565 ?
Mg2 03B 2.450(4) 8_565 ?
Mg2 Mg1 2.947(2) 1_554 ?
Mg2 Mg1 3.170(3) 8_575 ?
Mg2 SiB 3.238(3) 5_666 ?
O1A Mg1 2.020(3) 2_564 ?
O1A Mg2 2.096(4) 2_564 ?
O1A Mg1 2.146(4) 7_654 ?
O2A Mg1 2.006(4) 1_554 ?
O3A SiA 1.651(4) 1_556 ?
O3A SiA 1.658(3) 8_566 ?
O3A Mg2 2.297(4) 8_566 ?
O1B Mg2 2.057(4) 5_666 ?
O1B Mg1 2.064(4) 5_667 ?
O1B Mg1 2.162(4) 4_646 ?
03B SiB 1.674(3) 8_565 ?
03B Mg2 2.450(4) 8_566 ?
 
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
O2A SiA O1A 117.8(2) . . ?
O2A SiA O3A 113.0(2) . 1_554 ?
O1A SiA O3A 107.63(17) . 1_554 ?
O2A SiA O3A 99.99(19) . 8_565 ?
O1A SiA O3A 112.28(18) . 8_565 ?
O3A SiA O3A 105.33(15) 1_554 8_565 ?
O2A SiA Mg2 45.34(13) . . ?
O1A SiA Mg2 135.84(12) . . ?
O3A SiA Mg2 116.49(15) 1_554 . ?
O3A SiA Mg2 54.96(14) 8_565 . ?
O2A SiA Mg1 112.97(16) . 2_564 ?
O1A SiA Mg1 34.04(10) . 2_564 ?
O3A SiA Mg1 131.45(15) 1_554 2_564 ?
O3A SiA Mg1 81.05(13) 8_565 2_564 ?
Mg2 SiA Mg1 106.47(6) . 2_564 ?
O2A SiA Mg2 87.53(16) . 2_564 ?
O1A SiA Mg2 33.13(13) . 2_564 ?
O3A SiA Mg2 111.77(13) 1_554 2_564 ?
O3A SiA Mg2 135.51(14) 8_565 2_564 ?
Mg2 SiA Mg2 122.09(7) . 2_564 ?
Mg1 SiA Mg2 56.16(5) 2_564 2_564 ?
O2B SiB O1B 117.51(19) . . ?
O2B SiB 03B 104.58(19) . . ?
O1B SiB 03B 107.13(18) . . ?
O2B SiB 03B 110.10(18) . 8_566 ?
O1B SiB 03B 106.32(18) . 8_566 ?
03B SiB 03B 111.20(16) . 8_566 ?
O2B SiB Mg2 31.15(12) . . ?
O1B SiB Mg2 123.56(12) . . ?
03B SiB Mg2 73.76(13) . . ?
03B SiB Mg2 126.41(15) 8_566 . ?
O2B SiB Mg2 85.42(15) . 5_666 ?
O1B SiB Mg2 32.19(12) . 5_666 ?
03B SiB Mg2 116.30(13) . 5_666 ?
03B SiB Mg2 123.86(14) 8_566 5_666 ?
Mg2 SiB Mg2 94.96(6) . 5_666 ?
O2B SiB Mg1 124.76(16) . 5_667 ?
O1B SiB Mg1 32.19(10) . 5_667 ?
03B SiB Mg1 125.44(15) . 5_667 ?
03B SiB Mg1 74.74(14) 8_566 5_667 ?
Mg2 SiB Mg1 147.57(7) . 5_667 ?
Mg2 SiB Mg1 54.08(5) 5_666 5_667 ?
O2A Mg1 O1A 95.37(16) 1_556 2_565 ?
O2A Mg1 O2B 90.44(17) 1_556 . ?
O1A Mg1 O2B 84.97(14) 2_565 . ?
O2A Mg1 O1B 87.38(14) 1_556 5_667 ?
O1A Mg1 O1B 176.58(18) 2_565 5_667 ?
O2B Mg1 O1B 97.06(16) . 5_667 ?
O2A Mg1 O1A 91.45(16) 1_556 7_666 ?
O1A Mg1 O1A 93.23(16) 2_565 7_666 ?
O2B Mg1 O1A 177.51(14) . 7_666 ?
O1B Mg1 O1A 84.65(14) 5_667 7_666 ?
O2A Mg1 O1B 172.54(18) 1_556 4_656 ?
O1A Mg1 O1B 85.31(14) 2_565 4_656 ?
O2B Mg1 O1B 97.02(16) . 4_656 ?
O1B Mg1 O1B 91.70(16) 5_667 4_656 ?
O1A Mg1 O1B 81.09(15) 7_666 4_656 ?
O2A Mg1 Mg2 43.47(11) 1_556 1_556 ?
O1A Mg1 Mg2 138.68(13) 2_565 1_556 ?
O2B Mg1 Mg2 90.83(11) . 1_556 ?
O1B Mg1 Mg2 44.25(11) 5_667 1_556 ?
O1A Mg1 Mg2 91.66(10) 7_666 1_556 ?
O1B Mg1 Mg2 135.94(12) 4_656 1_556 ?
O2A Mg1 Mg2 94.37(12) 1_556 . ?
O1A Mg1 Mg2 44.01(11) 2_565 . ?
O2B Mg1 Mg2 40.97(10) . . ?
O1B Mg1 Mg2 137.91(13) 5_667 . ?
O1A Mg1 Mg2 137.19(11) 7_666 . ?
O1B Mg1 Mg2 91.28(10) 4_656 . ?
Mg2 Mg1 Mg2 120.69(9) 1_556 . ?
O2A Mg1 Mg1 89.02(10) 1_556 8_576 ?
O1A Mg1 Mg1 133.68(14) 2_565 8_576 ?
O2B Mg1 Mg1 141.20(11) . 8_576 ?
O1B Mg1 Mg1 44.16(10) 5_667 8_576 ?
O1A Mg1 Mg1 40.49(10) 7_666 8_576 ?
O1B Mg1 Mg1 85.18(12) 4_656 8_576 ?
Mg2 Mg1 Mg1 63.24(5) 1_556 8_576 ?
Mg2 Mg1 Mg1 176.05(10) . 8_576 ?
O2A Mg1 Mg1 138.42(11) 1_556 8_575 ?
O1A Mg1 Mg1 43.62(11) 2_565 8_575 ?
O2B Mg1 Mg1 91.79(9) . 8_575 ?
O1B Mg1 Mg1 133.36(13) 5_667 8_575 ?
O1A Mg1 Mg1 85.72(11) 7_666 8_575 ?
O1B Mg1 Mg1 41.69(10) 4_656 8_575 ?
Mg2 Mg1 Mg1 176.74(10) 1_556 8_575 ?
Mg2 Mg1 Mg1 62.55(5) . 8_575 ?
Mg1 Mg1 Mg1 113.52(12) 8_576 8_575 ?
O2A Mg1 SiA 75.11(12) 1_556 2_565 ?
O1A Mg1 SiA 26.47(11) 2_565 2_565 ?
O2B Mg1 SiA 101.89(12) . 2_565 ?
O1B Mg1 SiA 154.13(12) 5_667 2_565 ?
O1A Mg1 SiA 77.05(11) 7_666 2_565 ?
O1B Mg1 SiA 103.18(11) 4_656 2_565 ?
Mg2 Mg1 SiA 117.49(7) 1_556 2_565 ?
Mg2 Mg1 SiA 63.75(6) . 2_565 ?
Mg1 Mg1 SiA 115.37(5) 8_576 2_565 ?
Mg1 Mg1 SiA 63.82(3) 8_575 2_565 ?
O2A Mg1 Mg2 132.49(14) 1_556 8_576 ?
O1A Mg1 Mg2 87.89(12) 2_565 8_576 ?
O2B Mg1 Mg2 136.99(13) . 8_576 ?
O1B Mg1 Mg2 88.75(12) 5_667 8_576 ?
O1A Mg1 Mg2 41.06(10) 7_666 8_576 ?
O1B Mg1 Mg2 40.06(11) 4_656 8_576 ?
Mg2 Mg1 Mg2 120.64(7) 1_556 8_576 ?
Mg2 Mg1 Mg2 118.65(7) . 8_576 ?
Mg1 Mg1 Mg2 57.41(7) 8_576 8_576 ?
Mg1 Mg1 Mg2 56.11(7) 8_575 8_576 ?
SiA Mg1 Mg2 89.28(6) 2_565 8_576 ?
O2B Mg2 O2A 173.82(17) . . ?
O2B Mg2 O1B 94.91(16) . 5_666 ?
O2A Mg2 O1B 86.89(15) . 5_666 ?
O2B Mg2 O1A 84.60(14) . 2_565 ?
O2A Mg2 O1A 89.68(16) . 2_565 ?
O1B Mg2 O1A 84.79(16) 5_666 2_565 ?
O2B Mg2 O3A 109.80(15) . 8_565 ?
O2A Mg2 O3A 69.78(14) . 8_565 ?
O1B Mg2 O3A 152.75(12) 5_666 8_565 ?
O1A Mg2 O3A 108.17(17) 2_565 8_565 ?
O2B Mg2 03B 100.44(15) . 8_565 ?
O2A Mg2 03B 85.47(14) . 8_565 ?
O1B Mg2 03B 89.54(14) 5_666 8_565 ?
O1A Mg2 03B 172.73(13) 2_565 8_565 ?
O3A Mg2 03B 75.19(13) 8_565 8_565 ?
O2B Mg2 SiA 146.00(14) . . ?
O2A Mg2 SiA 33.73(12) . . ?
O1B Mg2 SiA 118.59(11) 5_666 . ?
O1A Mg2 SiA 102.97(13) 2_565 . ?
O3A Mg2 SiA 36.23(8) 8_565 . ?
03B Mg2 SiA 75.79(10) 8_565 . ?
O2B Mg2 Mg1 139.35(14) . 1_554 ?
O2A Mg2 Mg1 42.79(12) . 1_554 ?
O1B Mg2 Mg1 44.44(10) 5_666 1_554 ?
O1A Mg2 Mg1 90.53(10) 2_565 1_554 ?
O3A Mg2 Mg1 110.05(9) 8_565 1_554 ?
03B Mg2 Mg1 82.23(9) 8_565 1_554 ?
SiA Mg2 Mg1 74.35(6) . 1_554 ?
O2B Mg2 Mg1 42.58(11) . . ?
O2A Mg2 Mg1 131.69(14) . . ?
O1B Mg2 Mg1 89.24(10) 5_666 . ?
O1A Mg2 Mg1 42.03(9) 2_565 . ?
O3A Mg2 Mg1 116.62(10) 8_565 . ?
03B Mg2 Mg1 142.67(11) 8_565 . ?
SiA Mg2 Mg1 135.64(8) . . ?
Mg1 Mg2 Mg1 120.69(9) 1_554 . ?
O2B Mg2 SiB 24.43(11) . . ?
O2A Mg2 SiB 159.12(15) . . ?
O1B Mg2 SiB 107.40(13) 5_666 . ?
O1A Mg2 SiB 106.38(10) 2_565 . ?
O3A Mg2 SiB 92.15(10) 8_565 . ?
03B Mg2 SiB 79.65(9) 8_565 . ?
SiA Mg2 SiB 126.88(8) . . ?
Mg1 Mg2 SiB 146.56(8) 1_554 . ?
Mg1 Mg2 SiB 65.23(5) . . ?
O2B Mg2 Mg1 90.82(12) . 8_575 ?
O2A Mg2 Mg1 86.50(13) . 8_575 ?
O1B Mg2 Mg1 42.56(11) 5_666 8_575 ?
O1A Mg2 Mg1 42.26(10) 2_565 8_575 ?
O3A Mg2 Mg1 143.48(13) 8_565 8_575 ?
03B Mg2 Mg1 131.78(11) 8_565 8_575 ?
SiA Mg2 Mg1 117.23(8) . 8_575 ?
Mg1 Mg2 Mg1 60.66(5) 1_554 8_575 ?
Mg1 Mg2 Mg1 60.04(5) . 8_575 ?
SiB Mg2 Mg1 114.35(6) . 8_575 ?
O2B Mg2 SiB 78.36(12) . 5_666 ?
O2A Mg2 SiB 105.16(12) . 5_666 ?
O1B Mg2 SiB 24.80(11) 5_666 5_666 ?
O1A Mg2 SiB 101.41(13) 2_565 5_666 ?
O3A Mg2 SiB 149.82(12) 8_565 5_666 ?
03B Mg2 SiB 74.75(10) 8_565 5_666 ?
SiA Mg2 SiB 130.58(6) . 5_666 ?
Mg1 Mg2 SiB 63.09(5) 1_554 5_666 ?
Mg1 Mg2 SiB 89.42(6) . 5_666 ?
SiB Mg2 SiB 85.04(6) . 5_666 ?
Mg1 Mg2 SiB 61.83(6) 8_575 5_666 ?
SiA O1A Mg1 119.48(16) . 2_564 ?
SiA O1A Mg2 122.1(2) . 2_564 ?
Mg1 O1A Mg2 93.95(17) 2_564 2_564 ?
SiA O1A Mg1 122.13(19) . 7_654 ?
Mg1 O1A Mg1 95.89(17) 2_564 7_654 ?
Mg2 O1A Mg1 96.68(15) 2_564 7_654 ?
SiA O2A Mg1 150.7(2) . 1_554 ?
SiA O2A Mg2 100.93(19) . . ?
Mg1 O2A Mg2 93.74(18) 1_554 . ?
SiA O3A SiA 134.8(3) 1_556 8_566 ?
SiA O3A Mg2 132.02(17) 1_556 8_566 ?
SiA O3A Mg2 88.82(16) 8_566 8_566 ?
SiB O1B Mg2 123.0(2) . 5_666 ?
SiB O1B Mg1 123.10(17) . 5_667 ?
Mg2 O1B Mg1 91.31(16) 5_666 5_667 ?
SiB O1B Mg1 120.42(19) . 4_646 ?
Mg2 O1B Mg1 97.39(16) 5_666 4_646 ?
Mg1 O1B Mg1 94.14(17) 5_667 4_646 ?
SiB O2B Mg2 124.4(2) . . ?
SiB O2B Mg1 132.33(17) . . ?
Mg2 O2B Mg1 96.46(17) . . ?
SiB 03B SiB 128.2(2) . 8_565 ?
SiB 03B Mg2 108.25(14) . 8_566 ?
SiB 03B Mg2 122.96(19) 8_565 8_566 ?
 
_diffrn_measured_fraction_theta_max    0.587
_diffrn_reflns_theta_full              28.26
_diffrn_measured_fraction_theta_full   0.587
_refine_diff_density_max    0.593
_refine_diff_density_min   -0.508
_refine_diff_density_rms    0.144
