data_KMnBiS

_journal_name_full               'Journal of the American Chemistry Society'

_journal_coden_Cambridge         ?

_publ_contact_author_name                'Mercouri G. Kanatzidis'
_publ_contact_author_address
;
   Department of Chemistry
     2145 Sheridan Road
   Northwestern University
   Evanston, IL 60208-3113
           USA
;
_publ_contact_author_email               m-kanatzidis@northwestern.edu
_publ_contact_author_fax                 '847-491-5937'
_publ_contact_author_phone               '847-467-1541'

loop_
_publ_author_name
_publ_author_address
'Ruiqi Wang'
;  
College of Chemistry and Molecular Engineering,
202 Chengfu Road 
Peking University 
Beijing 
P.R. China
;

'Haijie Chen'
;  
Department of Chemistry
2145 Sheridan Road
Northwestern University
Evanston, IL 60208-3113
USA
;

'Yi Xiao'
;  
College of Chemistry and Molecular Engineering,
202 Chengfu Road 
Peking University 
Beijing 
P.R. China
;

'Ido Hadar'
;  
Department of Chemistry
2145 Sheridan Road
Northwestern University
Evanston, IL 60208-3113
USA
;

'Kejun Bu'
;  
Shanghai Institute of Ceramics, Chinese Academy of Sciences
Shanghai
P.R. China
;

'Xian Zhang'
;  
Qian Xuesen Laboratory of Space Technology,
 China Academy of Space Technology,
Beijing 
P.R. China
;

'Jie Pan'
;  
Shanghai Institute of Ceramics, Chinese Academy of Sciences
Shanghai
P.R. China
;

'Yuhao Gu'
;  
College of Chemistry and Molecular Engineering,
202 Chengfu Road 
Peking University 
Beijing 
P.R. China
;

'Fuqiang Huang'
;
College of Chemistry and Molecular Engineering,
202 Chengfu Road 
Peking University 
Beijing 
Shanghai Institute of Ceramics, Chinese Academy of Sciences
Shanghai
P. R. China
;

_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'

_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Bi2.72 K1.28 Mn1.28 S6' 
_chemical_formula_weight          881.16

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K'  'K'   0.2009   0.2494
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Bi'  'Bi'  -4.1077  10.2566
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            194
_space_group_name_H-M_alt         'P 63/m m c'
_space_group_name_Hall            '-P 6c 2c'
 
_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, -y, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 '-y, -x, -z+1/2'
 '-x+y, y, -z+1/2'
 'x, x-y, -z+1/2'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 'y, x, z-1/2'
 'x-y, -y, z-1/2'
 '-x, -x+y, z-1/2'
 
_cell_length_a                    3.95210(14)
_cell_length_b                    3.95210(14)
_cell_length_c                    23.0937(16)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      312.38(3)
_cell_formula_units_Z             1
_cell_measurement_temperature    180.00(2)
_cell_measurement_reflns_used    3141
_cell_measurement_theta_min       5.2690
_cell_measurement_theta_max       30.4180
 
_exptl_crystal_description        plate
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.684          
_exptl_crystal_F_000              378
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.02
_exptl_absorpt_coefficient_mu     40.828
_shelx_estimated_absorpt_T_min    0.028
_shelx_estimated_absorpt_T_max    0.442
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.33065
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       180.00(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type   'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             6193
_diffrn_reflns_av_unetI/netI      0.0206
_diffrn_reflns_av_R_equivalents   0.0697
_diffrn_reflns_limit_h_min        -5
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_theta_min          3.529
_diffrn_reflns_theta_max          29.947
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.993
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.993
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.993
_reflns_number_total              224
_reflns_number_gt                 213
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0146P)²+3.0862P] 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      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          224
_refine_ls_number_parameters      16
_refine_ls_number_restraints      8
_refine_ls_R_factor_all           0.0266
_refine_ls_R_factor_gt            0.0238
_refine_ls_wR_factor_ref          0.0519
_refine_ls_wR_factor_gt           0.0512
_refine_ls_goodness_of_fit_ref    1.269
_refine_ls_restrained_S_all       1.273
_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
Bi1 Bi 0.6667 0.3333 0.57724(2) 0.01473(18) Uani 0.6799(10) 6 d S T P . .
Mn1 Mn 0.6667 0.3333 0.57724(2) 0.01473(18) Uani 0.3201(10) 6 d S T P . .
S1 S 1.0000 0.0000 0.5000 0.0211(8) Uani 1 12 d S T P . .
S2 S 0.3333 0.6667 0.63760(13) 0.0230(6) Uani 1 6 d S T P . .
K2 K 0.6667 0.3333 0.7500 0.039(5) Uani 0.208(14) 12 d S TU P . .
K3 K 0.0000 1.0000 0.7500 0.129(11) Uani 0.433(14) 12 d S T P . .
 
 
_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
Bi1 S2 2.6739(16) . ?
Bi1 S2 2.6739(16) 1_655 ?
Bi1 S2 2.6739(16) 1_545 ?
Bi1 S1 2.8962(3) . ?
Bi1 S1 2.8962(3) 1_455 ?
Bi1 S1 2.8962(3) 1_565 ?
Bi1 K2 3.9897(5) . ?
S1 Mn1 2.8962(3) 13_656 ?
S1 Mn1 2.8962(3) 1_655 ?
S1 Bi1 2.8962(3) 1_655 ?
S1 Bi1 2.8962(3) 13_656 ?
S1 Mn1 2.8962(3) 13_766 ?
S1 Bi1 2.8962(3) 13_766 ?
S1 Mn1 2.8962(3) 1_545 ?
S1 Bi1 2.8962(3) 1_545 ?
S1 Bi1 2.8962(3) 13_756 ?
S1 Mn1 2.8962(3) 13_756 ?
S2 Mn1 2.6739(16) 1_455 ?
S2 Bi1 2.6739(16) 1_455 ?
S2 Mn1 2.6739(16) 1_565 ?
S2 Bi1 2.6739(16) 1_565 ?
S2 K3 3.456(2) 1_655 ?
S2 K3 3.456(2) . ?
S2 K3 3.456(2) 1_545 ?
S2 K2 3.456(2) 1_565 ?
S2 K2 3.456(2) . ?
S2 K2 3.456(2) 1_455 ?
K2 K3 2.28175(8) 1_645 ?
K2 K3 2.28175(8) 1_545 ?
K2 K3 2.28175(8) 1_655 ?
K2 S2 3.456(2) 16_557 ?
K2 S2 3.456(2) 16_657 ?
K2 S2 3.456(2) 1_545 ?
K2 S2 3.456(2) 16_547 ?
K2 S2 3.456(2) 1_655 ?
K2 K2 3.95208(14) 1_655 ?
K2 K2 3.95208(14) 1_545 ?
K2 K2 3.95210(14) 1_665 ?
K3 K2 2.28174(8) 1_565 ?
K3 K2 2.28174(8) 1_455 ?
K3 K2 2.28177(8) 1_465 ?
K3 S2 3.456(2) 1_455 ?
K3 S2 3.456(2) 16_567 ?
K3 S2 3.456(2) 1_565 ?
K3 S2 3.456(2) 16_457 ?
K3 S2 3.456(2) 16_557 ?
K3 K3 3.95210(14) 1_665 ?
K3 K3 3.95210(14) 1_445 ?
K3 K3 3.95210(14) 1_565 ?
 
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
S2 Bi1 S2 95.30(8) . 1_655 ?
S2 Bi1 S2 95.30(8) . 1_545 ?
S2 Bi1 S2 95.29(8) 1_655 1_545 ?
S2 Bi1 S1 173.41(6) . . ?
S2 Bi1 S1 89.14(4) 1_655 . ?
S2 Bi1 S1 89.14(4) 1_545 . ?
S2 Bi1 S1 89.14(4) . 1_455 ?
S2 Bi1 S1 173.41(6) 1_655 1_455 ?
S2 Bi1 S1 89.14(4) 1_545 1_455 ?
S1 Bi1 S1 86.046(11) . 1_455 ?
S2 Bi1 S1 89.14(4) . 1_565 ?
S2 Bi1 S1 89.14(4) 1_655 1_565 ?
S2 Bi1 S1 173.41(6) 1_545 1_565 ?
S1 Bi1 S1 86.046(11) . 1_565 ?
S1 Bi1 S1 86.046(11) 1_455 1_565 ?
S2 Bi1 K2 58.58(6) . . ?
S2 Bi1 K2 58.58(6) 1_655 . ?
S2 Bi1 K2 58.58(6) 1_545 . ?
S1 Bi1 K2 128.016(8) . . ?
S1 Bi1 K2 128.016(8) 1_455 . ?
S1 Bi1 K2 128.016(7) 1_565 . ?
Bi1 S1 Mn1 94.0 . 13_656 ?
Bi1 S1 Mn1 86.0 . 1_655 ?
Mn1 S1 Mn1 180.0 13_656 1_655 ?
Bi1 S1 Bi1 86.045(11) . 1_655 ?
Mn1 S1 Bi1 180.0 13_656 1_655 ?
Mn1 S1 Bi1 0.0 1_655 1_655 ?
Bi1 S1 Bi1 93.955(11) . 13_656 ?
Mn1 S1 Bi1 0.0 13_656 13_656 ?
Mn1 S1 Bi1 180.0 1_655 13_656 ?
Bi1 S1 Bi1 180.0 1_655 13_656 ?
Bi1 S1 Mn1 94.0 . 13_766 ?
Mn1 S1 Mn1 86.045(11) 13_656 13_766 ?
Mn1 S1 Mn1 93.955(11) 1_655 13_766 ?
Bi1 S1 Mn1 93.955(11) 1_655 13_766 ?
Bi1 S1 Mn1 86.045(11) 13_656 13_766 ?
Bi1 S1 Bi1 93.955(11) . 13_766 ?
Mn1 S1 Bi1 86.0 13_656 13_766 ?
Mn1 S1 Bi1 94.0 1_655 13_766 ?
Bi1 S1 Bi1 93.955(11) 1_655 13_766 ?
Bi1 S1 Bi1 86.045(11) 13_656 13_766 ?
Mn1 S1 Bi1 0.0 13_766 13_766 ?
Bi1 S1 Mn1 86.0 . 1_545 ?
Mn1 S1 Mn1 93.955(11) 13_656 1_545 ?
Mn1 S1 Mn1 86.045(11) 1_655 1_545 ?
Bi1 S1 Mn1 86.045(11) 1_655 1_545 ?
Bi1 S1 Mn1 93.955(11) 13_656 1_545 ?
Mn1 S1 Mn1 180.0 13_766 1_545 ?
Bi1 S1 Mn1 180.0 13_766 1_545 ?
Bi1 S1 Bi1 86.045(11) . 1_545 ?
Mn1 S1 Bi1 94.0 13_656 1_545 ?
Mn1 S1 Bi1 86.0 1_655 1_545 ?
Bi1 S1 Bi1 86.045(11) 1_655 1_545 ?
Bi1 S1 Bi1 93.955(11) 13_656 1_545 ?
Mn1 S1 Bi1 180.0 13_766 1_545 ?
Bi1 S1 Bi1 180.0 13_766 1_545 ?
Mn1 S1 Bi1 0.0 1_545 1_545 ?
Bi1 S1 Bi1 180.0 . 13_756 ?
Mn1 S1 Bi1 86.0 13_656 13_756 ?
Mn1 S1 Bi1 94.0 1_655 13_756 ?
Bi1 S1 Bi1 93.955(11) 1_655 13_756 ?
Bi1 S1 Bi1 86.045(11) 13_656 13_756 ?
Mn1 S1 Bi1 86.0 13_766 13_756 ?
Bi1 S1 Bi1 86.045(11) 13_766 13_756 ?
Mn1 S1 Bi1 94.0 1_545 13_756 ?
Bi1 S1 Bi1 93.955(11) 1_545 13_756 ?
Bi1 S1 Mn1 180.0 . 13_756 ?
Mn1 S1 Mn1 86.045(11) 13_656 13_756 ?
Mn1 S1 Mn1 93.955(11) 1_655 13_756 ?
Bi1 S1 Mn1 93.955(11) 1_655 13_756 ?
Bi1 S1 Mn1 86.045(11) 13_656 13_756 ?
Mn1 S1 Mn1 86.045(11) 13_766 13_756 ?
Bi1 S1 Mn1 86.045(11) 13_766 13_756 ?
Mn1 S1 Mn1 93.955(11) 1_545 13_756 ?
Bi1 S1 Mn1 93.955(11) 1_545 13_756 ?
Bi1 S1 Mn1 0.000(14) 13_756 13_756 ?
Mn1 S2 Bi1 0.0 1_455 1_455 ?
Mn1 S2 Mn1 95.30(8) 1_455 1_565 ?
Bi1 S2 Mn1 95.30(8) 1_455 1_565 ?
Mn1 S2 Bi1 95.3 1_455 1_565 ?
Bi1 S2 Bi1 95.30(8) 1_455 1_565 ?
Mn1 S2 Bi1 0.0 1_565 1_565 ?
Mn1 S2 Bi1 95.3 1_455 . ?
Bi1 S2 Bi1 95.30(8) 1_455 . ?
Mn1 S2 Bi1 95.3 1_565 . ?
Bi1 S2 Bi1 95.30(8) 1_565 . ?
Mn1 S2 K3 162.74(9) 1_455 1_655 ?
Bi1 S2 K3 162.74(9) 1_455 1_655 ?
Mn1 S2 K3 96.31(2) 1_565 1_655 ?
Bi1 S2 K3 96.31(2) 1_565 1_655 ?
Bi1 S2 K3 96.31(2) . 1_655 ?
Mn1 S2 K3 96.31(2) 1_455 . ?
Bi1 S2 K3 96.31(2) 1_455 . ?
Mn1 S2 K3 96.31(2) 1_565 . ?
Bi1 S2 K3 96.31(2) 1_565 . ?
Bi1 S2 K3 162.74(9) . . ?
K3 S2 K3 69.75(5) 1_655 . ?
Mn1 S2 K3 96.31(2) 1_455 1_545 ?
Bi1 S2 K3 96.31(2) 1_455 1_545 ?
Mn1 S2 K3 162.74(9) 1_565 1_545 ?
Bi1 S2 K3 162.74(9) 1_565 1_545 ?
Bi1 S2 K3 96.31(2) . 1_545 ?
K3 S2 K3 69.75(5) 1_655 1_545 ?
K3 S2 K3 69.75(5) . 1_545 ?
Mn1 S2 K2 132.32(3) 1_455 1_565 ?
Bi1 S2 K2 132.32(3) 1_455 1_565 ?
Mn1 S2 K2 80.10(2) 1_565 1_565 ?
Bi1 S2 K2 80.10(2) 1_565 1_565 ?
Bi1 S2 K2 132.32(3) . 1_565 ?
K3 S2 K2 38.55(3) 1_655 1_565 ?
K3 S2 K2 38.55(3) . 1_565 ?
K3 S2 K2 82.63(7) 1_545 1_565 ?
Mn1 S2 K2 132.32(3) 1_455 . ?
Bi1 S2 K2 132.32(3) 1_455 . ?
Mn1 S2 K2 132.32(3) 1_565 . ?
Bi1 S2 K2 132.32(3) 1_565 . ?
Bi1 S2 K2 80.11(2) . . ?
K3 S2 K2 38.55(3) 1_655 . ?
K3 S2 K2 82.63(7) . . ?
K3 S2 K2 38.55(3) 1_545 . ?
K2 S2 K2 69.75(5) 1_565 . ?
Mn1 S2 K2 80.10(2) 1_455 1_455 ?
Bi1 S2 K2 80.10(2) 1_455 1_455 ?
Mn1 S2 K2 132.32(3) 1_565 1_455 ?
Bi1 S2 K2 132.32(3) 1_565 1_455 ?
Bi1 S2 K2 132.32(3) . 1_455 ?
K3 S2 K2 82.63(7) 1_655 1_455 ?
K3 S2 K2 38.55(3) . 1_455 ?
K3 S2 K2 38.55(3) 1_545 1_455 ?
K2 S2 K2 69.75(5) 1_565 1_455 ?
K2 S2 K2 69.75(5) . 1_455 ?
K3 K2 K3 120.0 1_645 1_545 ?
K3 K2 K3 120.0 1_645 1_655 ?
K3 K2 K3 120.0 1_545 1_655 ?
K3 K2 S2 131.32(3) 1_645 16_557 ?
K3 K2 S2 70.724(14) 1_545 16_557 ?
K3 K2 S2 70.724(14) 1_655 16_557 ?
K3 K2 S2 70.724(14) 1_645 16_657 ?
K3 K2 S2 131.32(3) 1_545 16_657 ?
K3 K2 S2 70.724(14) 1_655 16_657 ?
S2 K2 S2 69.75(5) 16_557 16_657 ?
K3 K2 S2 70.724(14) 1_645 1_545 ?
K3 K2 S2 70.724(14) 1_545 1_545 ?
K3 K2 S2 131.32(3) 1_655 1_545 ?
S2 K2 S2 141.45(3) 16_557 1_545 ?
S2 K2 S2 141.45(3) 16_657 1_545 ?
K3 K2 S2 70.724(14) 1_645 16_547 ?
K3 K2 S2 70.724(14) 1_545 16_547 ?
K3 K2 S2 131.32(3) 1_655 16_547 ?
S2 K2 S2 69.75(5) 16_557 16_547 ?
S2 K2 S2 69.75(5) 16_657 16_547 ?
S2 K2 S2 97.36(7) 1_545 16_547 ?
K3 K2 S2 70.724(14) 1_645 1_655 ?
K3 K2 S2 131.32(3) 1_545 1_655 ?
K3 K2 S2 70.724(14) 1_655 1_655 ?
S2 K2 S2 141.45(3) 16_557 1_655 ?
S2 K2 S2 97.36(7) 16_657 1_655 ?
S2 K2 S2 69.75(5) 1_545 1_655 ?
S2 K2 S2 141.45(3) 16_547 1_655 ?
K3 K2 S2 131.32(3) 1_645 . ?
K3 K2 S2 70.724(13) 1_545 . ?
K3 K2 S2 70.724(13) 1_655 . ?
S2 K2 S2 97.37(7) 16_557 . ?
S2 K2 S2 141.45(3) 16_657 . ?
S2 K2 S2 69.75(5) 1_545 . ?
S2 K2 S2 141.45(3) 16_547 . ?
S2 K2 S2 69.75(5) 1_655 . ?
K3 K2 K2 30.0 1_645 1_655 ?
K3 K2 K2 150.0 1_545 1_655 ?
K3 K2 K2 90.0 1_655 1_655 ?
S2 K2 K2 124.87(3) 16_557 1_655 ?
S2 K2 K2 55.13(3) 16_657 1_655 ?
S2 K2 K2 90.0 1_545 1_655 ?
S2 K2 K2 90.0 16_547 1_655 ?
S2 K2 K2 55.13(3) 1_655 1_655 ?
S2 K2 K2 124.87(3) . 1_655 ?
K3 K2 K2 30.0 1_645 1_545 ?
K3 K2 K2 90.0 1_545 1_545 ?
K3 K2 K2 150.0 1_655 1_545 ?
S2 K2 K2 124.87(3) 16_557 1_545 ?
S2 K2 K2 90.0 16_657 1_545 ?
S2 K2 K2 55.13(3) 1_545 1_545 ?
S2 K2 K2 55.13(3) 16_547 1_545 ?
S2 K2 K2 90.0 1_655 1_545 ?
S2 K2 K2 124.87(3) . 1_545 ?
K2 K2 K2 60.0 1_655 1_545 ?
K3 K2 K2 90.0 1_645 1_665 ?
K3 K2 K2 150.0 1_545 1_665 ?
K3 K2 K2 30.000(1) 1_655 1_665 ?
S2 K2 K2 90.0 16_557 1_665 ?
S2 K2 K2 55.13(3) 16_657 1_665 ?
S2 K2 K2 124.87(3) 1_545 1_665 ?
S2 K2 K2 124.87(3) 16_547 1_665 ?
S2 K2 K2 55.13(3) 1_655 1_665 ?
S2 K2 K2 90.0 . 1_665 ?
K2 K2 K2 60.0 1_655 1_665 ?
K2 K2 K2 120.0 1_545 1_665 ?
K2 K3 K2 120.0 1_565 1_455 ?
K2 K3 K2 120.0 1_565 1_465 ?
K2 K3 K2 120.0 1_455 1_465 ?
K2 K3 S2 131.32(3) 1_565 1_455 ?
K2 K3 S2 70.724(14) 1_455 1_455 ?
K2 K3 S2 70.724(14) 1_465 1_455 ?
K2 K3 S2 70.724(14) 1_565 16_567 ?
K2 K3 S2 131.32(3) 1_455 16_567 ?
K2 K3 S2 70.724(14) 1_465 16_567 ?
S2 K3 S2 141.45(3) 1_455 16_567 ?
K2 K3 S2 70.724(14) 1_565 1_565 ?
K2 K3 S2 131.32(3) 1_455 1_565 ?
K2 K3 S2 70.724(14) 1_465 1_565 ?
S2 K3 S2 69.75(5) 1_455 1_565 ?
S2 K3 S2 97.36(7) 16_567 1_565 ?
K2 K3 S2 131.32(3) 1_565 16_457 ?
K2 K3 S2 70.724(14) 1_455 16_457 ?
K2 K3 S2 70.724(14) 1_465 16_457 ?
S2 K3 S2 97.36(7) 1_455 16_457 ?
S2 K3 S2 69.75(5) 16_567 16_457 ?
S2 K3 S2 141.45(3) 1_565 16_457 ?
K2 K3 S2 70.724(14) 1_565 16_557 ?
K2 K3 S2 70.724(13) 1_455 16_557 ?
K2 K3 S2 131.32(3) 1_465 16_557 ?
S2 K3 S2 141.45(3) 1_455 16_557 ?
S2 K3 S2 69.75(5) 16_567 16_557 ?
S2 K3 S2 141.45(3) 1_565 16_557 ?
S2 K3 S2 69.75(5) 16_457 16_557 ?
K2 K3 S2 70.725(14) 1_565 . ?
K2 K3 S2 70.725(13) 1_455 . ?
K2 K3 S2 131.32(3) 1_465 . ?
S2 K3 S2 69.75(5) 1_455 . ?
S2 K3 S2 141.45(3) 16_567 . ?
S2 K3 S2 69.75(5) 1_565 . ?
S2 K3 S2 141.45(3) 16_457 . ?
S2 K3 S2 97.36(7) 16_557 . ?
K2 K3 K3 30.0 1_565 1_665 ?
K2 K3 K3 150.0 1_455 1_665 ?
K2 K3 K3 90.0 1_465 1_665 ?
S2 K3 K3 124.87(3) 1_455 1_665 ?
S2 K3 K3 55.13(3) 16_567 1_665 ?
S2 K3 K3 55.13(3) 1_565 1_665 ?
S2 K3 K3 124.87(3) 16_457 1_665 ?
S2 K3 K3 90.0 16_557 1_665 ?
S2 K3 K3 90.0 . 1_665 ?
K2 K3 K3 150.0 1_565 1_445 ?
K2 K3 K3 30.0 1_455 1_445 ?
K2 K3 K3 90.0 1_465 1_445 ?
S2 K3 K3 55.13(3) 1_455 1_445 ?
S2 K3 K3 124.87(3) 16_567 1_445 ?
S2 K3 K3 124.87(3) 1_565 1_445 ?
S2 K3 K3 55.13(3) 16_457 1_445 ?
S2 K3 K3 90.0 16_557 1_445 ?
S2 K3 K3 90.0 . 1_445 ?
K3 K3 K3 180.0 1_665 1_445 ?
K2 K3 K3 90.0 1_565 1_565 ?
K2 K3 K3 150.0 1_455 1_565 ?
K2 K3 K3 30.0 1_465 1_565 ?
S2 K3 K3 90.0 1_455 1_565 ?
S2 K3 K3 55.13(3) 16_567 1_565 ?
S2 K3 K3 55.13(3) 1_565 1_565 ?
S2 K3 K3 90.0 16_457 1_565 ?
S2 K3 K3 124.87(3) 16_557 1_565 ?
S2 K3 K3 124.87(3) . 1_565 ?
K3 K3 K3 60.0 1_665 1_565 ?
K3 K3 K3 120.0 1_445 1_565 ?
 
_refine_diff_density_max    1.749
_refine_diff_density_min   -1.023
_refine_diff_density_rms    0.213



