 
data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'melanostibite'
_chemical_compound_source         'Scortico-Ravazzone, Italy'
_chemical_formula_analytical
;      
Fe1.00 Mn1.98 Sb1.02 O6
; 
_chemical_formula_sum
 'Fe Mn2 O6 Sb' 
_chemical_formula_weight          383.49

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mn'  'Mn'   0.3368   0.7283
 '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'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            146
_space_group_name_H-M_alt         'R 3 :H'
_space_group_name_Hall            'R 3'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 
_cell_length_a                    5.2351(3)
_cell_length_b                    5.2351(3)
_cell_length_c                    14.3645(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      340.93(4)
_cell_formula_units_Z             3
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1160
_cell_measurement_theta_min       4.25
_cell_measurement_theta_max       32.44
 
_exptl_crystal_description        'anhedral'
_exptl_crystal_colour             'dark red'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     5.603          
_exptl_crystal_F_000              525.0
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.080
_exptl_crystal_size_min           0.075
_exptl_absorpt_coefficient_mu     14.382
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.584
_exptl_absorpt_correction_T_max   0.652
_exptl_absorpt_process_details    
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'sealed tube'
_diffrn_measurement_device_type   'Bruker Apex II'
_diffrn_reflns_number             1111
_diffrn_reflns_av_unetI/netI      0.0230
_diffrn_reflns_av_R_equivalents   0.0261
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          4.256
_diffrn_reflns_theta_max          26.443
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              309
_reflns_number_gt                 309
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          1.000
_reflns_Friedel_fraction_max      1.000
_reflns_Friedel_fraction_full     1.000
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection      'Apex3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement      'Apex3 (Bruker AXS Inc., 2016)'
_computing_data_reduction       'Apex3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0159P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef        0.0030(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.36(9)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          309
_refine_ls_number_parameters      33
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0136
_refine_ls_R_factor_gt            0.0136
_refine_ls_wR_factor_ref          0.0311
_refine_ls_wR_factor_gt           0.0311
_refine_ls_goodness_of_fit_ref    1.051
_refine_ls_restrained_S_all       1.050
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Fe1 Fe 0.000000 0.000000 0.18807(13) 0.0066(6) Uani 1 3 d S T P . .
Mn2 Mn 0.333333 0.666667 0.36914(14) 0.0063(6) Uani 1 3 d S T P . .
Sb3 Sb 0.333333 0.666667 0.15879(5) 0.0050(3) Uani 1 3 d S T P . .
Mn4 Mn 0.000000 0.000000 0.9781(3) 0.0104(12) Uani 1 3 d S T P . .
O1 O 0.9809(12) 0.6937(13) 0.5817(5) 0.0081(13) Uani 1 1 d . . . . .
O2 O 0.2907(13) 0.9714(12) 0.0926(4) 0.0057(13) Uani 1 1 d . . . . .
 
 
_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
Fe1 O1 1.978(6) 8_544 ?
Fe1 O1 1.978(6) 7_444 ?
Fe1 O1 1.978(6) 9_554 ?
Fe1 O2 2.109(4) 3_455 ?
Fe1 O2 2.109(4) 2_665 ?
Fe1 O2 2.109(4) 1_545 ?
Fe1 Mn4 3.017(4) 1_554 ?
Fe1 Sb3 3.0516(4) 1_445 ?
Fe1 Sb3 3.0516(4) . ?
Fe1 Sb3 3.0516(4) 1_545 ?
Mn2 O2 2.097(6) 5_665 ?
Mn2 O2 2.097(6) 4_445 ?
Mn2 O2 2.097(6) 6_465 ?
Mn2 O1 2.330(7) 9_564 ?
Mn2 O1 2.330(7) 8_654 ?
Mn2 O1 2.330(7) 7_444 ?
Mn2 Sb3 3.022(2) . ?
Mn2 Mn4 3.1342(11) 4_554 ?
Mn2 Mn4 3.1343(11) 4_454 ?
Mn2 Mn4 3.1343(11) 4_564 ?
Sb3 O2 1.964(5) 2_665 ?
Sb3 O2 1.964(5) 3_565 ?
Sb3 O2 1.964(5) . ?
Sb3 O1 2.019(6) 9_564 ?
Sb3 O1 2.019(6) 8_654 ?
Sb3 O1 2.019(6) 7_444 ?
Mn4 O1 2.122(7) 5_545 ?
Mn4 O1 2.122(7) 6_565 ?
Mn4 O1 2.122(7) 4_345 ?
Mn4 O2 2.296(7) 2_666 ?
Mn4 O2 2.296(7) 1_546 ?
Mn4 O2 2.296(7) 3_456 ?
 
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 Fe1 O1 102.2(2) 8_544 7_444 ?
O1 Fe1 O1 102.2(2) 8_544 9_554 ?
O1 Fe1 O1 102.2(2) 7_444 9_554 ?
O1 Fe1 O2 80.42(15) 8_544 3_455 ?
O1 Fe1 O2 162.6(3) 7_444 3_455 ?
O1 Fe1 O2 93.86(17) 9_554 3_455 ?
O1 Fe1 O2 93.86(17) 8_544 2_665 ?
O1 Fe1 O2 80.42(15) 7_444 2_665 ?
O1 Fe1 O2 162.6(3) 9_554 2_665 ?
O2 Fe1 O2 82.3(2) 3_455 2_665 ?
O1 Fe1 O2 162.6(3) 8_544 1_545 ?
O1 Fe1 O2 93.86(17) 7_444 1_545 ?
O1 Fe1 O2 80.42(15) 9_554 1_545 ?
O2 Fe1 O2 82.3(2) 3_455 1_545 ?
O2 Fe1 O2 82.3(2) 2_665 1_545 ?
O1 Fe1 Mn4 115.99(18) 8_544 1_554 ?
O1 Fe1 Mn4 115.99(18) 7_444 1_554 ?
O1 Fe1 Mn4 115.99(18) 9_554 1_554 ?
O2 Fe1 Mn4 49.42(16) 3_455 1_554 ?
O2 Fe1 Mn4 49.42(16) 2_665 1_554 ?
O2 Fe1 Mn4 49.42(16) 1_545 1_554 ?
O1 Fe1 Sb3 40.74(18) 8_544 1_445 ?
O1 Fe1 Sb3 140.69(17) 7_444 1_445 ?
O1 Fe1 Sb3 99.50(18) 9_554 1_445 ?
O2 Fe1 Sb3 39.70(14) 3_455 1_445 ?
O2 Fe1 Sb3 88.35(15) 2_665 1_445 ?
O2 Fe1 Sb3 121.95(18) 1_545 1_445 ?
Mn4 Fe1 Sb3 82.08(4) 1_554 1_445 ?
O1 Fe1 Sb3 99.51(18) 8_544 . ?
O1 Fe1 Sb3 40.74(18) 7_444 . ?
O1 Fe1 Sb3 140.69(17) 9_554 . ?
O2 Fe1 Sb3 121.95(18) 3_455 . ?
O2 Fe1 Sb3 39.70(15) 2_665 . ?
O2 Fe1 Sb3 88.35(15) 1_545 . ?
Mn4 Fe1 Sb3 82.08(4) 1_554 . ?
Sb3 Fe1 Sb3 118.13(2) 1_445 . ?
O1 Fe1 Sb3 140.69(17) 8_544 1_545 ?
O1 Fe1 Sb3 99.50(18) 7_444 1_545 ?
O1 Fe1 Sb3 40.74(18) 9_554 1_545 ?
O2 Fe1 Sb3 88.35(15) 3_455 1_545 ?
O2 Fe1 Sb3 121.95(18) 2_665 1_545 ?
O2 Fe1 Sb3 39.70(14) 1_545 1_545 ?
Mn4 Fe1 Sb3 82.08(4) 1_554 1_545 ?
Sb3 Fe1 Sb3 118.13(2) 1_445 1_545 ?
Sb3 Fe1 Sb3 118.13(2) . 1_545 ?
O2 Mn2 O2 105.9(2) 5_665 4_445 ?
O2 Mn2 O2 105.9(2) 5_665 6_465 ?
O2 Mn2 O2 105.9(2) 4_445 6_465 ?
O2 Mn2 O1 154.7(3) 5_665 9_564 ?
O2 Mn2 O1 89.65(17) 4_445 9_564 ?
O2 Mn2 O1 88.25(18) 6_465 9_564 ?
O2 Mn2 O1 88.25(18) 5_665 8_654 ?
O2 Mn2 O1 154.7(3) 4_445 8_654 ?
O2 Mn2 O1 89.65(17) 6_465 8_654 ?
O1 Mn2 O1 70.7(3) 9_564 8_654 ?
O2 Mn2 O1 89.65(17) 5_665 7_444 ?
O2 Mn2 O1 88.26(18) 4_445 7_444 ?
O2 Mn2 O1 154.7(3) 6_465 7_444 ?
O1 Mn2 O1 70.7(3) 9_564 7_444 ?
O1 Mn2 O1 70.7(3) 8_654 7_444 ?
O2 Mn2 Sb3 112.87(18) 5_665 . ?
O2 Mn2 Sb3 112.87(18) 4_445 . ?
O2 Mn2 Sb3 112.87(18) 6_465 . ?
O1 Mn2 Sb3 41.90(16) 9_564 . ?
O1 Mn2 Sb3 41.90(16) 8_654 . ?
O1 Mn2 Sb3 41.90(16) 7_444 . ?
O2 Mn2 Mn4 47.09(19) 5_665 4_554 ?
O2 Mn2 Mn4 97.59(12) 4_445 4_554 ?
O2 Mn2 Mn4 149.02(13) 6_465 4_554 ?
O1 Mn2 Mn4 112.20(15) 9_564 4_554 ?
O1 Mn2 Mn4 76.53(14) 8_654 4_554 ?
O1 Mn2 Mn4 42.61(17) 7_444 4_554 ?
Sb3 Mn2 Mn4 74.65(7) . 4_554 ?
O2 Mn2 Mn4 149.02(13) 5_665 4_454 ?
O2 Mn2 Mn4 47.09(19) 4_445 4_454 ?
O2 Mn2 Mn4 97.59(12) 6_465 4_454 ?
O1 Mn2 Mn4 42.62(17) 9_564 4_454 ?
O1 Mn2 Mn4 112.20(15) 8_654 4_454 ?
O1 Mn2 Mn4 76.53(14) 7_444 4_454 ?
Sb3 Mn2 Mn4 74.65(7) . 4_454 ?
Mn4 Mn2 Mn4 113.26(6) 4_554 4_454 ?
O2 Mn2 Mn4 97.59(12) 5_665 4_564 ?
O2 Mn2 Mn4 149.02(13) 4_445 4_564 ?
O2 Mn2 Mn4 47.09(19) 6_465 4_564 ?
O1 Mn2 Mn4 76.53(14) 9_564 4_564 ?
O1 Mn2 Mn4 42.62(17) 8_654 4_564 ?
O1 Mn2 Mn4 112.20(15) 7_444 4_564 ?
Sb3 Mn2 Mn4 74.65(7) . 4_564 ?
Mn4 Mn2 Mn4 113.26(6) 4_554 4_564 ?
Mn4 Mn2 Mn4 113.26(6) 4_454 4_564 ?
O2 Sb3 O2 98.50(17) 2_665 3_565 ?
O2 Sb3 O2 98.50(17) 2_665 . ?
O2 Sb3 O2 98.50(17) 3_565 . ?
O2 Sb3 O1 94.27(19) 2_665 9_564 ?
O2 Sb3 O1 166.7(2) 3_565 9_564 ?
O2 Sb3 O1 83.0(2) . 9_564 ?
O2 Sb3 O1 166.7(2) 2_665 8_654 ?
O2 Sb3 O1 83.0(2) 3_565 8_654 ?
O2 Sb3 O1 94.28(19) . 8_654 ?
O1 Sb3 O1 83.7(3) 9_564 8_654 ?
O2 Sb3 O1 83.0(2) 2_665 7_444 ?
O2 Sb3 O1 94.27(19) 3_565 7_444 ?
O2 Sb3 O1 166.7(2) . 7_444 ?
O1 Sb3 O1 83.7(3) 9_564 7_444 ?
O1 Sb3 O1 83.7(3) 8_654 7_444 ?
O2 Sb3 Mn2 118.98(14) 2_665 . ?
O2 Sb3 Mn2 118.98(14) 3_565 . ?
O2 Sb3 Mn2 118.98(14) . . ?
O1 Sb3 Mn2 50.4(2) 9_564 . ?
O1 Sb3 Mn2 50.4(2) 8_654 . ?
O1 Sb3 Mn2 50.4(2) 7_444 . ?
O2 Sb3 Fe1 43.32(13) 2_665 . ?
O2 Sb3 Fe1 99.46(17) 3_565 . ?
O2 Sb3 Fe1 139.78(18) . . ?
O1 Sb3 Fe1 87.40(15) 9_564 . ?
O1 Sb3 Fe1 123.42(18) 8_654 . ?
O1 Sb3 Fe1 39.74(19) 7_444 . ?
Mn2 Sb3 Fe1 82.08(4) . . ?
O2 Sb3 Fe1 99.46(17) 2_665 1_565 ?
O2 Sb3 Fe1 139.78(18) 3_565 1_565 ?
O2 Sb3 Fe1 43.32(13) . 1_565 ?
O1 Sb3 Fe1 39.74(19) 9_564 1_565 ?
O1 Sb3 Fe1 87.40(15) 8_654 1_565 ?
O1 Sb3 Fe1 123.42(18) 7_444 1_565 ?
Mn2 Sb3 Fe1 82.08(4) . 1_565 ?
Fe1 Sb3 Fe1 118.13(2) . 1_565 ?
O2 Sb3 Fe1 139.78(18) 2_665 1_665 ?
O2 Sb3 Fe1 43.32(13) 3_565 1_665 ?
O2 Sb3 Fe1 99.46(17) . 1_665 ?
O1 Sb3 Fe1 123.42(18) 9_564 1_665 ?
O1 Sb3 Fe1 39.73(19) 8_654 1_665 ?
O1 Sb3 Fe1 87.40(16) 7_444 1_665 ?
Mn2 Sb3 Fe1 82.08(4) . 1_665 ?
Fe1 Sb3 Fe1 118.13(2) . 1_665 ?
Fe1 Sb3 Fe1 118.13(2) 1_565 1_665 ?
O1 Mn4 O1 103.1(3) 5_545 6_565 ?
O1 Mn4 O1 103.1(3) 5_545 4_345 ?
O1 Mn4 O1 103.1(3) 6_565 4_345 ?
O1 Mn4 O2 159.5(3) 5_545 2_666 ?
O1 Mn4 O2 88.88(19) 6_565 2_666 ?
O1 Mn4 O2 90.0(3) 4_345 2_666 ?
O1 Mn4 O2 88.88(19) 5_545 1_546 ?
O1 Mn4 O2 90.0(3) 6_565 1_546 ?
O1 Mn4 O2 159.5(3) 4_345 1_546 ?
O2 Mn4 O2 74.4(2) 2_666 1_546 ?
O1 Mn4 O2 90.0(3) 5_545 3_456 ?
O1 Mn4 O2 159.5(3) 6_565 3_456 ?
O1 Mn4 O2 88.88(19) 4_345 3_456 ?
O2 Mn4 O2 74.4(2) 2_666 3_456 ?
O2 Mn4 O2 74.4(2) 1_546 3_456 ?
O1 Mn4 Fe1 115.2(2) 5_545 1_556 ?
O1 Mn4 Fe1 115.2(2) 6_565 1_556 ?
O1 Mn4 Fe1 115.2(2) 4_345 1_556 ?
O2 Mn4 Fe1 44.25(13) 2_666 1_556 ?
O2 Mn4 Fe1 44.25(13) 1_546 1_556 ?
O2 Mn4 Fe1 44.25(14) 3_456 1_556 ?
O1 Mn4 Mn2 147.03(16) 5_545 7_445 ?
O1 Mn4 Mn2 99.70(15) 6_565 7_445 ?
O1 Mn4 Mn2 48.0(2) 4_345 7_445 ?
O2 Mn4 Mn2 42.00(14) 2_666 7_445 ?
O2 Mn4 Mn2 114.74(17) 1_546 7_445 ?
O2 Mn4 Mn2 75.87(15) 3_456 7_445 ?
Fe1 Mn4 Mn2 74.65(7) 1_556 7_445 ?
O1 Mn4 Mn2 99.70(15) 5_545 7_545 ?
O1 Mn4 Mn2 48.0(2) 6_565 7_545 ?
O1 Mn4 Mn2 147.03(16) 4_345 7_545 ?
O2 Mn4 Mn2 75.87(16) 2_666 7_545 ?
O2 Mn4 Mn2 42.00(14) 1_546 7_545 ?
O2 Mn4 Mn2 114.74(17) 3_456 7_545 ?
Fe1 Mn4 Mn2 74.65(7) 1_556 7_545 ?
Mn2 Mn4 Mn2 113.26(6) 7_445 7_545 ?
O1 Mn4 Mn2 48.0(2) 5_545 7_435 ?
O1 Mn4 Mn2 147.03(16) 6_565 7_435 ?
O1 Mn4 Mn2 99.70(15) 4_345 7_435 ?
O2 Mn4 Mn2 114.74(17) 2_666 7_435 ?
O2 Mn4 Mn2 75.87(16) 1_546 7_435 ?
O2 Mn4 Mn2 42.00(14) 3_456 7_435 ?
Fe1 Mn4 Mn2 74.65(7) 1_556 7_435 ?
Mn2 Mn4 Mn2 113.26(6) 7_445 7_435 ?
Mn2 Mn4 Mn2 113.26(6) 7_545 7_435 ?
Fe1 O1 Sb3 99.5(3) 4 4 ?
Fe1 O1 Mn4 117.3(3) 4 7_654 ?
Sb3 O1 Mn4 128.7(3) 4 7_654 ?
Fe1 O1 Mn2 135.4(3) 4 4 ?
Sb3 O1 Mn2 87.7(2) 4 4 ?
Mn4 O1 Mn2 89.4(3) 7_654 4 ?
Sb3 O2 Mn2 119.1(3) . 7_554 ?
Sb3 O2 Fe1 97.0(2) . 1_565 ?
Mn2 O2 Fe1 125.0(2) 7_554 1_565 ?
Sb3 O2 Mn4 138.5(3) . 1_564 ?
Mn2 O2 Mn4 90.9(2) 7_554 1_564 ?
Fe1 O2 Mn4 86.34(19) 1_565 1_564 ?
 
_refine_diff_density_max    0.479
_refine_diff_density_min   -0.410
_refine_diff_density_rms    0.103



