data_a
#==========================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Dr. Jiang-Gao Mao'
_publ_contact_author_address
;
 	Fujian Institute of Research  
        on the Structure of Matter,
        Chinese Academy of Sciences,
        Fuzhou, Fujian 350002, 
	P.R.China
;
_publ_contact_author_phone       '0086-0591-63173121'
_publ_contact_author_fax         '0086-0591-63173121'
_publ_contact_author_email       'mjg@fjirsm.ac.cn'
   
_publ_requested_journal           CrystEngComm
_publ_requested_coeditor_name     ?

_publ_contact_letter              ?
#==============================================================================

# 2. TITLE AND AUTHOR LIST

_publ_section_title
;
A2SbB3O8(A = Na, K, Rb) and¦Â-RbSbB2O6: Two Types of 3D Boroantimonates Composed of Borate Groups and SbO6 Octahedra  
;
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
 _publ_author_name
 _publ_author_address
 
 	'Dong Yan'
  
; 	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;  	
	
                 'Chun-Li Hu'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;	

   	
                
           	'Jiang-Gao Mao'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;

       
#============================================================================== 


data_1
_database_code_depnum_icsd_archive 'ICSD 430421'  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'B3 Na2 O8 Sb' 
_chemical_formula_weight          328.16 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'Na'  'Na'   0.0362   0.0249 
 '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' 
 
_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    'P2(1)/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                    5.8278(4) 
_cell_length_b                    10.3521(6) 
_cell_length_c                    10.4775(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.948(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      616.04(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     2208
_cell_measurement_theta_min       2.7963 
_cell_measurement_theta_max       26.2993
 
_exptl_crystal_description        'BLOCK' 
_exptl_crystal_colour             'Colorless' 
_exptl_crystal_size_max           0.23 
_exptl_crystal_size_mid           0.21
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.538 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              608 
_exptl_absorpt_coefficient_mu     4.631 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.79242 
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             4193 
_diffrn_reflns_av_R_equivalents   0.0408 
_diffrn_reflns_av_sigmaI/netI     0.0387 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.80 
_diffrn_reflns_theta_max          26.36 
_reflns_number_total              1254 
_reflns_number_gt                 1114 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement        'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2008)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0206P)²+11.0437P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    None 
_refine_ls_hydrogen_treatment     None 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1254 
_refine_ls_number_parameters      127 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0404 
_refine_ls_R_factor_gt            0.0336 
_refine_ls_wR_factor_ref          0.0762 
_refine_ls_wR_factor_gt           0.0724 
_refine_ls_goodness_of_fit_ref    1.004 
_refine_ls_restrained_S_all       1.004 
_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 
Na1 Na 0.6613(5) -0.0910(3) 0.3699(3) 0.0227(7) Uani 1 1 d . . . 
Na2 Na 0.2406(5) 0.1165(3) -0.0169(3) 0.0182(6) Uani 1 1 d . . . 
Sb1 Sb -0.13985(7) 0.16940(4) 0.20482(4) 0.00613(14) Uani 1 1 d . . . 
B1 B 0.1832(13) -0.0347(7) 0.3284(7) 0.0086(14) Uani 1 1 d . . . 
B2 B 0.3893(12) 0.1662(7) 0.2862(7) 0.0074(14) Uani 1 1 d . . . 
B3 B 0.7278(13) 0.2950(7) 0.4252(7) 0.0092(14) Uani 1 1 d . . . 
O1 O -0.0405(8) -0.0104(4) 0.2579(4) 0.0117(10) Uani 1 1 d . . . 
O2 O 0.2599(8) -0.1575(4) 0.3620(4) 0.0091(9) Uani 1 1 d . . . 
O3 O 0.3405(8) 0.0625(4) 0.3741(4) 0.0111(10) Uani 1 1 d . . . 
O4 O 0.5443(8) 0.1147(5) 0.2076(4) 0.0115(10) Uani 1 1 d . . . 
O5 O 0.4958(7) 0.2766(4) 0.3697(4) 0.0094(9) Uani 1 1 d . . . 
O6 O 0.1798(8) 0.2112(4) 0.1946(4) 0.0083(9) Uani 1 1 d . . . 
O7 O 0.7932(8) 0.3890(4) 0.5206(4) 0.0087(9) Uani 1 1 d . . . 
O8 O 0.9100(7) 0.2320(5) 0.3863(4) 0.0108(9) 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 
Na1 O6 2.406(5) 2_645 ? 
Na1 O2 2.422(5) . ? 
Na1 O1 2.451(5) 1_655 ? 
Na1 O3 2.462(5) . ? 
Na1 O3 2.701(6) 3_656 ? 
Na1 O4 2.714(6) . ? 
Na1 B1 2.784(8) . ? 
Na1 O5 2.827(6) 2_645 ? 
Na1 B2 2.977(8) 2_645 ? 
Na1 B2 3.122(8) . ? 
Na1 Na2 3.387(4) 2_645 ? 
Na1 Sb1 3.535(3) 1_655 ? 
Na2 O7 2.363(5) 2_645 ? 
Na2 O5 2.375(5) 4_565 ? 
Na2 O8 2.515(5) 4_465 ? 
Na2 O6 2.520(5) . ? 
Na2 O4 2.608(5) . ? 
Na2 O7 2.723(5) 4_465 ? 
Na2 O1 2.761(5) 3 ? 
Na2 B3 3.054(8) 4_465 ? 
Na2 B2 3.140(8) . ? 
Na2 B3 3.169(8) 4_565 ? 
Na2 Na1 3.387(4) 2_655 ? 
Na2 Sb1 3.531(3) 3 ? 
Sb1 O4 1.932(4) 1_455 ? 
Sb1 O6 1.939(4) . ? 
Sb1 O8 1.967(4) 1_455 ? 
Sb1 O7 1.976(4) 4_465 ? 
Sb1 O1 1.992(5) . ? 
Sb1 O2 1.993(4) 2 ? 
Sb1 Na2 3.531(3) 3 ? 
Sb1 Na1 3.535(3) 1_455 ? 
B1 O2 1.368(9) . ? 
B1 O1 1.370(9) . ? 
B1 O3 1.373(8) . ? 
B2 O6 1.450(8) . ? 
B2 O4 1.453(8) . ? 
B2 O3 1.483(8) . ? 
B2 O5 1.488(8) . ? 
B2 Na1 2.977(8) 2_655 ? 
B3 O5 1.360(8) . ? 
B3 O8 1.383(9) . ? 
B3 O7 1.386(8) . ? 
B3 Na2 3.054(8) 4_666 ? 
B3 Na2 3.169(8) 4_566 ? 
O1 Na1 2.451(5) 1_455 ? 
O1 Na2 2.761(5) 3 ? 
O2 Sb1 1.993(4) 2_545 ? 
O3 Na1 2.701(6) 3_656 ? 
O4 Sb1 1.933(4) 1_655 ? 
O5 Na2 2.375(5) 4_566 ? 
O5 Na1 2.827(6) 2_655 ? 
O6 Na1 2.406(5) 2_655 ? 
O7 Sb1 1.976(4) 4_666 ? 
O7 Na2 2.363(5) 2_655 ? 
O7 Na2 2.723(5) 4_666 ? 
O8 Sb1 1.968(4) 1_655 ? 
O8 Na2 2.515(5) 4_666 ? 
 
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 
O6 Na1 O2 100.25(18) 2_645 . ? 
O6 Na1 O1 78.24(18) 2_645 1_655 ? 
O2 Na1 O1 149.7(2) . 1_655 ? 
O6 Na1 O3 153.6(2) 2_645 . ? 
O2 Na1 O3 56.80(16) . . ? 
O1 Na1 O3 114.31(19) 1_655 . ? 
O6 Na1 O3 117.35(18) 2_645 3_656 ? 
O2 Na1 O3 81.16(17) . 3_656 ? 
O1 Na1 O3 126.83(18) 1_655 3_656 ? 
O3 Na1 O3 74.93(17) . 3_656 ? 
O6 Na1 O4 123.36(19) 2_645 . ? 
O2 Na1 O4 95.53(17) . . ? 
O1 Na1 O4 62.53(16) 1_655 . ? 
O3 Na1 O4 54.52(15) . . ? 
O3 Na1 O4 118.69(17) 3_656 . ? 
O6 Na1 B1 124.7(2) 2_645 . ? 
O2 Na1 B1 29.42(19) . . ? 
O1 Na1 B1 130.2(2) 1_655 . ? 
O3 Na1 B1 29.54(18) . . ? 
O3 Na1 B1 84.61(19) 3_656 . ? 
O4 Na1 B1 68.63(19) . . ? 
O6 Na1 O5 53.56(15) 2_645 2_645 ? 
O2 Na1 O5 73.35(16) . 2_645 ? 
O1 Na1 O5 82.13(17) 1_655 2_645 ? 
O3 Na1 O5 103.45(17) . 2_645 ? 
O3 Na1 O5 149.59(18) 3_656 2_645 ? 
O4 Na1 O5 80.69(15) . 2_645 ? 
B1 Na1 O5 81.31(19) . 2_645 ? 
O6 Na1 B2 28.83(17) 2_645 2_645 ? 
O2 Na1 B2 76.42(18) . 2_645 ? 
O1 Na1 B2 91.0(2) 1_655 2_645 ? 
O3 Na1 B2 124.9(2) . 2_645 ? 
O3 Na1 B2 128.0(2) 3_656 2_645 ? 
O4 Na1 B2 109.8(2) . 2_645 ? 
B1 Na1 B2 96.8(2) . 2_645 ? 
O5 Na1 B2 29.56(16) 2_645 2_645 ? 
O6 Na1 B2 148.2(2) 2_645 . ? 
O2 Na1 B2 78.88(18) . . ? 
O1 Na1 B2 86.85(19) 1_655 . ? 
O3 Na1 B2 27.70(16) . . ? 
O3 Na1 B2 94.09(18) 3_656 . ? 
O4 Na1 B2 27.71(16) . . ? 
B1 Na1 B2 49.5(2) . . ? 
O5 Na1 B2 96.95(18) 2_645 . ? 
B2 Na1 B2 125.73(11) 2_645 . ? 
O6 Na1 Na2 47.97(12) 2_645 2_645 ? 
O2 Na1 Na2 79.91(14) . 2_645 ? 
O1 Na1 Na2 117.15(15) 1_655 2_645 ? 
O3 Na1 Na2 128.36(16) . 2_645 ? 
O3 Na1 Na2 71.57(13) 3_656 2_645 ? 
O4 Na1 Na2 168.24(16) . 2_645 ? 
B1 Na1 Na2 108.62(18) . 2_645 ? 
O5 Na1 Na2 87.61(13) 2_645 2_645 ? 
B2 Na1 Na2 58.72(16) 2_645 2_645 ? 
B2 Na1 Na2 155.99(17) . 2_645 ? 
O6 Na1 Sb1 108.81(15) 2_645 1_655 ? 
O2 Na1 Sb1 128.31(15) . 1_655 ? 
O1 Na1 Sb1 32.96(11) 1_655 1_655 ? 
O3 Na1 Sb1 81.37(13) . 1_655 ? 
O3 Na1 Sb1 118.51(13) 3_656 1_655 ? 
O4 Na1 Sb1 32.80(10) . 1_655 ? 
B1 Na1 Sb1 100.96(18) . 1_655 ? 
O5 Na1 Sb1 90.67(12) 2_645 1_655 ? 
B2 Na1 Sb1 112.21(17) 2_645 1_655 ? 
B2 Na1 Sb1 54.11(14) . 1_655 ? 
Na2 Na1 Sb1 149.73(10) 2_645 1_655 ? 
O7 Na2 O5 121.0(2) 2_645 4_565 ? 
O7 Na2 O8 124.14(19) 2_645 4_465 ? 
O5 Na2 O8 90.95(18) 4_565 4_465 ? 
O7 Na2 O6 112.03(19) 2_645 . ? 
O5 Na2 O6 119.08(19) 4_565 . ? 
O8 Na2 O6 82.32(17) 4_465 . ? 
O7 Na2 O4 92.58(18) 2_645 . ? 
O5 Na2 O4 94.60(17) 4_565 . ? 
O8 Na2 O4 132.25(19) 4_465 . ? 
O6 Na2 O4 53.87(15) . . ? 
O7 Na2 O7 84.41(17) 2_645 4_465 ? 
O5 Na2 O7 144.01(19) 4_565 4_465 ? 
O8 Na2 O7 53.10(15) 4_465 4_465 ? 
O6 Na2 O7 63.48(14) . 4_465 ? 
O4 Na2 O7 110.36(16) . 4_465 ? 
O7 Na2 O1 64.64(16) 2_645 3 ? 
O5 Na2 O1 84.89(17) 4_565 3 ? 
O8 Na2 O1 75.55(16) 4_465 3 ? 
O6 Na2 O1 147.71(18) . 3 ? 
O4 Na2 O1 152.16(18) . 3 ? 
O7 Na2 O1 84.37(15) 4_465 3 ? 
O7 Na2 B3 102.8(2) 2_645 4_465 ? 
O5 Na2 B3 117.1(2) 4_565 4_465 ? 
O8 Na2 B3 26.57(18) 4_465 4_465 ? 
O6 Na2 B3 74.58(18) . 4_465 ? 
O4 Na2 B3 128.2(2) . 4_465 ? 
O7 Na2 B3 27.00(17) 4_465 4_465 ? 
O1 Na2 B3 75.14(18) 3 4_465 ? 
O7 Na2 B2 100.6(2) 2_645 . ? 
O5 Na2 B2 111.58(19) 4_565 . ? 
O8 Na2 B2 108.59(19) 4_465 . ? 
O6 Na2 B2 26.93(16) . . ? 
O4 Na2 B2 27.32(16) . . ? 
O7 Na2 B2 85.05(17) 4_465 . ? 
O1 Na2 B2 162.58(19) 3 . ? 
B3 Na2 B2 100.8(2) 4_465 . ? 
O7 Na2 B3 111.1(2) 2_645 4_565 ? 
O5 Na2 B3 23.22(17) 4_565 4_565 ? 
O8 Na2 B3 112.38(19) 4_465 4_565 ? 
O6 Na2 B3 111.38(18) . 4_565 ? 
O4 Na2 B3 73.67(18) . 4_565 ? 
O7 Na2 B3 164.1(2) 4_465 4_565 ? 
O1 Na2 B3 98.77(18) 3 4_565 ? 
B3 Na2 B3 138.9(3) 4_465 4_565 ? 
B2 Na2 B3 95.2(2) . 4_565 ? 
O7 Na2 Na1 154.64(17) 2_645 2_655 ? 
O5 Na2 Na1 75.53(14) 4_565 2_655 ? 
O8 Na2 Na1 70.25(13) 4_465 2_655 ? 
O6 Na2 Na1 45.17(12) . 2_655 ? 
O4 Na2 Na1 65.50(13) . 2_655 ? 
O7 Na2 Na1 91.30(13) 4_465 2_655 ? 
O1 Na2 Na1 139.91(15) 3 2_655 ? 
B3 Na2 Na1 83.12(16) 4_465 2_655 ? 
B2 Na2 Na1 54.11(15) . 2_655 ? 
B3 Na2 Na1 76.20(15) 4_565 2_655 ? 
O7 Na2 Sb1 32.03(11) 2_645 3 ? 
O5 Na2 Sb1 98.97(14) 4_565 3 ? 
O8 Na2 Sb1 106.32(14) 4_465 3 ? 
O6 Na2 Sb1 141.09(14) . 3 ? 
O4 Na2 Sb1 119.43(14) . 3 ? 
O7 Na2 Sb1 91.03(12) 4_465 3 ? 
O1 Na2 Sb1 34.21(10) 3 3 ? 
B3 Na2 Sb1 96.17(15) 4_465 3 ? 
B2 Na2 Sb1 132.45(16) . 3 ? 
B3 Na2 Sb1 100.34(15) 4_565 3 ? 
Na1 Na2 Sb1 173.25(11) 2_655 3 ? 
O4 Sb1 O6 175.31(19) 1_455 . ? 
O4 Sb1 O8 90.96(18) 1_455 1_455 ? 
O6 Sb1 O8 92.53(18) . 1_455 ? 
O4 Sb1 O7 86.84(18) 1_455 4_465 ? 
O6 Sb1 O7 89.80(18) . 4_465 ? 
O8 Sb1 O7 176.91(18) 1_455 4_465 ? 
O4 Sb1 O1 86.55(19) 1_455 . ? 
O6 Sb1 O1 90.08(19) . . ? 
O8 Sb1 O1 93.86(19) 1_455 . ? 
O7 Sb1 O1 88.18(18) 4_465 . ? 
O4 Sb1 O2 90.49(19) 1_455 2 ? 
O6 Sb1 O2 92.63(18) . 2 ? 
O8 Sb1 O2 90.43(19) 1_455 2 ? 
O7 Sb1 O2 87.42(18) 4_465 2 ? 
O1 Sb1 O2 174.82(18) . 2 ? 
O4 Sb1 Na2 73.90(14) 1_455 3 ? 
O6 Sb1 Na2 101.43(14) . 3 ? 
O8 Sb1 Na2 141.74(15) 1_455 3 ? 
O7 Sb1 Na2 39.37(13) 4_465 3 ? 
O1 Sb1 Na2 51.22(14) . 3 ? 
O2 Sb1 Na2 123.81(13) 2 3 ? 
O4 Sb1 Na1 49.55(15) 1_455 1_455 ? 
O6 Sb1 Na1 128.43(14) . 1_455 ? 
O8 Sb1 Na1 76.82(15) 1_455 1_455 ? 
O7 Sb1 Na1 103.29(14) 4_465 1_455 ? 
O1 Sb1 Na1 42.03(14) . 1_455 ? 
O2 Sb1 Na1 136.87(14) 2 1_455 ? 
Na2 Sb1 Na1 66.54(7) 3 1_455 ? 
O4 Sb1 Na2 133.85(14) 1_455 . ? 
O6 Sb1 Na2 42.17(13) . . ? 
O8 Sb1 Na2 134.08(13) 1_455 . ? 
O7 Sb1 Na2 48.53(13) 4_465 . ? 
O1 Sb1 Na2 81.68(14) . . ? 
O2 Sb1 Na2 97.40(14) 2 . ? 
Na2 Sb1 Na2 63.99(8) 3 . ? 
Na1 Sb1 Na2 121.15(7) 1_455 . ? 
O2 B1 O1 121.7(6) . . ? 
O2 B1 O3 115.9(6) . . ? 
O1 B1 O3 122.3(6) . . ? 
O2 B1 Na1 60.5(3) . . ? 
O1 B1 Na1 157.1(5) . . ? 
O3 B1 Na1 62.1(3) . . ? 
O6 B2 O4 106.4(5) . . ? 
O6 B2 O3 113.2(5) . . ? 
O4 B2 O3 108.4(5) . . ? 
O6 B2 O5 108.7(5) . . ? 
O4 B2 O5 112.6(5) . . ? 
O3 B2 O5 107.7(5) . . ? 
O6 B2 Na1 53.1(3) . 2_655 ? 
O4 B2 Na1 89.8(4) . 2_655 ? 
O3 B2 Na1 160.6(4) . 2_655 ? 
O5 B2 Na1 69.6(3) . 2_655 ? 
O6 B2 Na1 139.4(4) . . ? 
O4 B2 Na1 60.3(3) . . ? 
O3 B2 Na1 50.5(3) . . ? 
O5 B2 Na1 111.8(4) . . ? 
Na1 B2 Na1 148.9(2) 2_655 . ? 
O6 B2 Na2 51.9(3) . . ? 
O4 B2 Na2 55.5(3) . . ? 
O3 B2 Na2 117.5(4) . . ? 
O5 B2 Na2 134.8(4) . . ? 
Na1 B2 Na2 67.17(17) 2_655 . ? 
Na1 B2 Na2 98.7(2) . . ? 
O5 B3 O8 124.3(6) . . ? 
O5 B3 O7 119.6(6) . . ? 
O8 B3 O7 116.0(6) . . ? 
O5 B3 Na2 164.1(5) . 4_666 ? 
O8 B3 Na2 54.4(3) . 4_666 ? 
O7 B3 Na2 63.1(3) . 4_666 ? 
O5 B3 Na2 43.5(3) . 4_566 ? 
O8 B3 Na2 166.6(5) . 4_566 ? 
O7 B3 Na2 76.8(4) . 4_566 ? 
Na2 B3 Na2 138.9(3) 4_666 4_566 ? 
B1 O1 Sb1 120.2(4) . . ? 
B1 O1 Na1 111.8(4) . 1_455 ? 
Sb1 O1 Na1 105.0(2) . 1_455 ? 
B1 O1 Na2 125.2(4) . 3 ? 
Sb1 O1 Na2 94.56(17) . 3 ? 
Na1 O1 Na2 95.93(17) 1_455 3 ? 
B1 O2 Sb1 132.6(4) . 2_545 ? 
B1 O2 Na1 90.1(4) . . ? 
Sb1 O2 Na1 121.9(2) 2_545 . ? 
B1 O3 B2 121.3(5) . . ? 
B1 O3 Na1 88.3(4) . . ? 
B2 O3 Na1 101.8(4) . . ? 
B1 O3 Na1 106.0(4) . 3_656 ? 
B2 O3 Na1 125.6(4) . 3_656 ? 
Na1 O3 Na1 105.07(17) . 3_656 ? 
B2 O4 Sb1 128.0(4) . 1_655 ? 
B2 O4 Na2 97.2(3) . . ? 
Sb1 O4 Na2 116.1(2) 1_655 . ? 
B2 O4 Na1 92.0(4) . . ? 
Sb1 O4 Na1 97.65(19) 1_655 . ? 
Na2 O4 Na1 126.53(19) . . ? 
B3 O5 B2 127.1(5) . . ? 
B3 O5 Na2 113.2(4) . 4_566 ? 
B2 O5 Na2 115.3(4) . 4_566 ? 
B3 O5 Na1 113.9(4) . 2_655 ? 
B2 O5 Na1 80.8(3) . 2_655 ? 
Na2 O5 Na1 95.96(17) 4_566 2_655 ? 
B2 O6 Sb1 124.7(4) . . ? 
B2 O6 Na1 98.0(4) . 2_655 ? 
Sb1 O6 Na1 129.8(2) . 2_655 ? 
B2 O6 Na2 101.1(4) . . ? 
Sb1 O6 Na2 106.72(19) . . ? 
Na1 O6 Na2 86.86(17) 2_655 . ? 
B3 O7 Sb1 116.9(4) . 4_666 ? 
B3 O7 Na2 132.8(4) . 2_655 ? 
Sb1 O7 Na2 108.6(2) 4_666 2_655 ? 
B3 O7 Na2 89.9(4) . 4_666 ? 
Sb1 O7 Na2 98.54(17) 4_666 4_666 ? 
Na2 O7 Na2 95.58(17) 2_655 4_666 ? 
B3 O8 Sb1 118.9(4) . 1_655 ? 
B3 O8 Na2 99.0(4) . 4_666 ? 
Sb1 O8 Na2 121.9(2) 1_655 4_666 ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              26.36 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    1.980 
_refine_diff_density_min   -0.978 
_refine_diff_density_rms    0.225 


data_b
#==========================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Dr. Jiang-Gao Mao'
_publ_contact_author_address
;
 	Fujian Institute of Research  
        on the Structure of Matter,
        Chinese Academy of Sciences,
        Fuzhou, Fujian 350002, 
	P.R.China
;
_publ_contact_author_phone       '0086-0591-63173121'
_publ_contact_author_fax         '0086-0591-63173121'
_publ_contact_author_email       'mjg@fjirsm.ac.cn'
   
_publ_requested_journal           CrystEngComm
_publ_requested_coeditor_name     ?

_publ_contact_letter              ?
#==============================================================================

# 2. TITLE AND AUTHOR LIST

_publ_section_title
;
A2SbB3O8(A = Na, K, Rb) and ¦Â-RbSbB2O6: Two Types of 3D Boroantimonates Composed of Borate Groups and SbO6 Octahedra  
;
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
 _publ_author_name
 _publ_author_address
 
 	'Dong Yan'
  
; 	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;  	
	
                 'Chun-Li Hu'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;	

   	
                
           	'Jiang-Gao Mao'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;

       
#==============================================================================

 
data_2
_database_code_depnum_icsd_archive 'ICSD 430422'
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'B3 K2 O8 Sb' 
_chemical_formula_weight          360.38 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'K'  'K'   0.2009   0.2494 
 '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' 
 
_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    'P2(1)/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                    5.9013(7) 
_cell_length_b                    11.0876(10) 
_cell_length_c                    10.9497(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  103.218(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      697.47(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1452
_cell_measurement_theta_min       2.0466
_cell_measurement_theta_max       27.5010
 
_exptl_crystal_description        'BLOCK'
_exptl_crystal_colour            'Colorless'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.432 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_F_000              672 
_exptl_absorpt_coefficient_mu     5.161 
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.6661
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             5730 
_diffrn_reflns_av_R_equivalents   0.0368 
_diffrn_reflns_av_sigmaI/netI     0.0392 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.65 
_diffrn_reflns_theta_max          27.46 
_reflns_number_total              1593 
_reflns_number_gt                 1505 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ? 
_computing_publication_material    'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0511P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    None
_refine_ls_hydrogen_treatment     None
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0126(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          1593 
_refine_ls_number_parameters      128 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0282 
_refine_ls_R_factor_gt            0.0251 
_refine_ls_wR_factor_ref          0.0723 
_refine_ls_wR_factor_gt           0.0691 
_refine_ls_goodness_of_fit_ref    0.944 
_refine_ls_restrained_S_all       0.944 
_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 
K1 K 0.70168(14) -0.10276(7) 0.40929(9) 0.0188(2) Uani 1 1 d . . . 
K2 K 0.25067(14) 0.10289(7) -0.01838(8) 0.0164(2) Uani 1 1 d . . . 
Sb1 Sb -0.13072(4) 0.176489(19) 0.21571(2) 0.00722(13) Uani 1 1 d . . . 
B1 B 0.1713(7) -0.0349(3) 0.3024(4) 0.0078(7) Uani 1 1 d . . . 
B2 B 0.4012(7) 0.1585(3) 0.2931(5) 0.0101(8) Uani 1 1 d . . . 
B3 B 0.7420(7) 0.2636(3) 0.4434(4) 0.0098(8) Uani 1 1 d . . . 
O1 O -0.0441(4) 0.0016(2) 0.2400(2) 0.0116(5) Uani 1 1 d . . . 
O2 O 0.2269(5) -0.1545(2) 0.3271(3) 0.0167(6) Uani 1 1 d . . . 
O3 O 0.3461(4) 0.0453(2) 0.3526(3) 0.0123(5) Uani 1 1 d . . . 
O4 O 0.5499(4) 0.1308(2) 0.2072(3) 0.0138(5) Uani 1 1 d . . . 
O5 O 0.5122(4) 0.2410(2) 0.3957(3) 0.0116(5) Uani 1 1 d . . . 
O6 O 0.1883(4) 0.2160(2) 0.2186(3) 0.0119(5) Uani 1 1 d . . . 
O7 O 0.8068(4) 0.3534(2) 0.5328(3) 0.0105(5) Uani 1 1 d . . . 
O8 O 0.9187(4) 0.2082(3) 0.3991(3) 0.0147(6) 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 
K1 O6 2.615(3) 2_645 ? 
K1 O3 2.624(2) . ? 
K1 O3 2.760(3) 3_656 ? 
K1 O2 2.799(3) . ? 
K1 O1 2.880(3) 1_655 ? 
K1 O8 2.939(3) 3_756 ? 
K1 O5 3.121(3) 3_656 ? 
K1 B1 3.171(4) . ? 
K1 B1 3.332(4) 1_655 ? 
K1 O4 3.390(3) . ? 
K1 B2 3.416(4) 2_645 ? 
K1 O4 3.420(3) 2_645 ? 
K2 O5 2.632(3) 4_565 ? 
K2 O4 2.706(3) . ? 
K2 O1 2.714(3) 3 ? 
K2 O7 2.787(3) 2_645 ? 
K2 O7 2.843(3) 4_465 ? 
K2 O8 2.869(3) 4_465 ? 
K2 O6 2.979(3) . ? 
K2 O7 3.237(3) 4_565 ? 
K2 B3 3.286(4) 4_465 ? 
K2 B3 3.366(4) 4_565 ? 
K2 B2 3.379(5) . ? 
K2 K1 3.4646(12) 2_655 ? 
Sb1 O6 1.926(2) . ? 
Sb1 O4 1.933(2) 1_455 ? 
Sb1 O7 1.980(3) 4_465 ? 
Sb1 O2 1.983(3) 2 ? 
Sb1 O8 1.994(3) 1_455 ? 
Sb1 O1 2.007(2) . ? 
Sb1 K2 3.7504(9) 3 ? 
Sb1 K1 3.9823(9) 2_655 ? 
Sb1 K1 4.0020(10) 1_455 ? 
Sb1 K2 4.0353(9) 1_455 ? 
Sb1 K2 4.0657(9) 4_566 ? 
B1 O1 1.360(5) . ? 
B1 O3 1.377(5) . ? 
B1 O2 1.378(5) . ? 
B1 K1 3.332(4) 1_455 ? 
B1 K1 3.432(4) 3_656 ? 
B2 O4 1.459(5) . ? 
B2 O6 1.477(5) . ? 
B2 O5 1.480(5) . ? 
B2 O3 1.484(5) . ? 
B2 K1 3.417(4) 2_655 ? 
B2 K1 3.503(5) 3_656 ? 
B2 K2 3.590(4) 4_566 ? 
B3 O5 1.361(4) . ? 
B3 O7 1.387(5) . ? 
B3 O8 1.390(5) . ? 
B3 K2 3.286(4) 4_666 ? 
B3 K2 3.366(4) 4_566 ? 
O1 K2 2.714(3) 3 ? 
O1 K1 2.880(3) 1_455 ? 
O2 Sb1 1.983(3) 2_545 ? 
O3 K1 2.760(3) 3_656 ? 
O4 Sb1 1.933(2) 1_655 ? 
O4 K1 3.420(3) 2_655 ? 
O5 K2 2.632(3) 4_566 ? 
O5 K1 3.121(3) 3_656 ? 
O6 K1 2.615(3) 2_655 ? 
O7 Sb1 1.980(3) 4_666 ? 
O7 K2 2.787(3) 2_655 ? 
O7 K2 2.843(3) 4_666 ? 
O7 K2 3.237(3) 4_566 ? 
O8 Sb1 1.993(3) 1_655 ? 
O8 K2 2.869(3) 4_666 ? 
O8 K1 2.939(3) 3_756 ? 
 
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 
O6 K1 O3 129.58(9) 2_645 . ? 
O6 K1 O3 140.78(9) 2_645 3_656 ? 
O3 K1 O3 80.21(9) . 3_656 ? 
O6 K1 O2 91.32(8) 2_645 . ? 
O3 K1 O2 50.56(7) . . ? 
O3 K1 O2 92.31(8) 3_656 . ? 
O6 K1 O1 74.62(8) 2_645 1_655 ? 
O3 K1 O1 95.88(8) . 1_655 ? 
O3 K1 O1 134.07(8) 3_656 1_655 ? 
O2 K1 O1 120.38(9) . 1_655 ? 
O6 K1 O8 80.47(8) 2_645 3_756 ? 
O3 K1 O8 148.80(9) . 3_756 ? 
O3 K1 O8 69.11(8) 3_656 3_756 ? 
O2 K1 O8 133.75(9) . 3_756 ? 
O1 K1 O8 101.25(8) 1_655 3_756 ? 
O6 K1 O5 100.23(8) 2_645 3_656 ? 
O3 K1 O5 92.43(7) . 3_656 ? 
O3 K1 O5 47.35(7) 3_656 3_656 ? 
O2 K1 O5 65.64(8) . 3_656 ? 
O1 K1 O5 171.69(7) 1_655 3_656 ? 
O8 K1 O5 71.19(7) 3_756 3_656 ? 
O6 K1 B1 109.25(10) 2_645 . ? 
O3 K1 B1 25.31(9) . . ? 
O3 K1 B1 89.35(9) 3_656 . ? 
O2 K1 B1 25.73(9) . . ? 
O1 K1 B1 106.40(9) 1_655 . ? 
O8 K1 B1 152.22(10) 3_756 . ? 
O5 K1 B1 81.35(8) 3_656 . ? 
O6 K1 B1 69.94(9) 2_645 1_655 ? 
O3 K1 B1 117.40(9) . 1_655 ? 
O3 K1 B1 123.54(10) 3_656 1_655 ? 
O2 K1 B1 141.73(10) . 1_655 ? 
O1 K1 B1 23.91(9) 1_655 1_655 ? 
O8 K1 B1 77.35(9) 3_756 1_655 ? 
O5 K1 B1 148.27(9) 3_656 1_655 ? 
B1 K1 B1 130.30(14) . 1_655 ? 
O6 K1 O4 107.37(8) 2_645 . ? 
O3 K1 O4 44.81(7) . . ? 
O3 K1 O4 111.79(7) 3_656 . ? 
O2 K1 O4 81.44(7) . . ? 
O1 K1 O4 51.09(6) 1_655 . ? 
O8 K1 O4 144.49(7) 3_756 . ? 
O5 K1 O4 137.22(6) 3_656 . ? 
B1 K1 O4 59.13(8) . . ? 
B1 K1 O4 73.45(8) 1_655 . ? 
O6 K1 B2 23.96(8) 2_645 2_645 ? 
O3 K1 B2 108.50(9) . 2_645 ? 
O3 K1 B2 138.62(10) 3_656 2_645 ? 
O2 K1 B2 67.43(9) . 2_645 ? 
O1 K1 B2 86.29(9) 1_655 2_645 ? 
O8 K1 B2 98.53(9) 3_756 2_645 ? 
O5 K1 B2 91.36(9) 3_656 2_645 ? 
B1 K1 B2 86.01(10) . 2_645 ? 
B1 K1 B2 89.18(10) 1_655 2_645 ? 
O4 K1 B2 100.78(9) . 2_645 ? 
O6 K1 O4 43.61(7) 2_645 2_645 ? 
O3 K1 O4 101.34(7) . 2_645 ? 
O3 K1 O4 115.00(7) 3_656 2_645 ? 
O2 K1 O4 52.10(7) . 2_645 ? 
O1 K1 O4 110.65(7) 1_655 2_645 ? 
O8 K1 O4 96.77(7) 3_756 2_645 ? 
O5 K1 O4 67.78(7) 3_656 2_645 ? 
B1 K1 O4 76.09(8) . 2_645 ? 
B1 K1 O4 112.89(8) 1_655 2_645 ? 
O4 K1 O4 112.89(3) . 2_645 ? 
B2 K1 O4 24.64(8) 2_645 2_645 ? 
O5 K2 O4 86.43(8) 4_565 . ? 
O5 K2 O1 98.12(8) 4_565 3 ? 
O4 K2 O1 158.60(8) . 3 ? 
O5 K2 O7 134.92(8) 4_565 2_645 ? 
O4 K2 O7 102.16(8) . 2_645 ? 
O1 K2 O7 60.10(8) 3 2_645 ? 
O5 K2 O7 126.91(8) 4_565 4_465 ? 
O4 K2 O7 103.83(8) . 4_465 ? 
O1 K2 O7 90.19(8) 3 4_465 ? 
O7 K2 O7 94.27(7) 2_645 4_465 ? 
O5 K2 O8 79.71(8) 4_565 4_465 ? 
O4 K2 O8 117.39(8) . 4_465 ? 
O1 K2 O8 84.01(8) 3 4_465 ? 
O7 K2 O8 129.90(8) 2_645 4_465 ? 
O7 K2 O8 49.02(7) 4_465 4_465 ? 
O5 K2 O6 103.54(8) 4_565 . ? 
O4 K2 O6 48.83(7) . . ? 
O1 K2 O6 147.01(8) 3 . ? 
O7 K2 O6 115.43(8) 2_645 . ? 
O7 K2 O6 56.89(7) 4_465 . ? 
O8 K2 O6 75.84(8) 4_465 . ? 
O5 K2 O7 46.31(7) 4_565 4_565 ? 
O4 K2 O7 53.18(7) . 4_565 ? 
O1 K2 O7 116.67(8) 3 4_565 ? 
O7 K2 O7 105.29(6) 2_645 4_565 ? 
O7 K2 O7 152.11(10) 4_465 4_565 ? 
O8 K2 O7 122.51(8) 4_465 4_565 ? 
O6 K2 O7 96.24(7) . 4_565 ? 
O5 K2 B3 104.58(9) 4_565 4_465 ? 
O4 K2 B3 116.82(10) . 4_465 ? 
O1 K2 B3 82.42(9) 3 4_465 ? 
O7 K2 B3 110.12(9) 2_645 4_465 ? 
O7 K2 B3 24.83(9) 4_465 4_465 ? 
O8 K2 B3 24.94(8) 4_465 4_465 ? 
O6 K2 B3 68.29(9) . 4_465 ? 
O7 K2 B3 144.59(9) 4_565 4_465 ? 
O5 K2 B3 22.20(8) 4_565 4_565 ? 
O4 K2 B3 70.26(9) . 4_565 ? 
O1 K2 B3 107.47(9) 3 4_565 ? 
O7 K2 B3 121.77(9) 2_645 4_565 ? 
O7 K2 B3 143.95(9) 4_465 4_565 ? 
O8 K2 B3 100.68(9) 4_465 4_565 ? 
O6 K2 B3 101.81(9) . 4_565 ? 
O7 K2 B3 24.15(8) 4_565 4_565 ? 
B3 K2 B3 125.03(12) 4_465 4_565 ? 
O5 K2 B2 101.58(9) 4_565 . ? 
O4 K2 B2 24.71(8) . . ? 
O1 K2 B2 160.25(9) 3 . ? 
O7 K2 B2 103.81(9) 2_645 . ? 
O7 K2 B2 79.13(9) 4_465 . ? 
O8 K2 B2 100.81(9) 4_465 . ? 
O6 K2 B2 25.90(8) . . ? 
O7 K2 B2 77.05(9) 4_565 . ? 
B3 K2 B2 93.90(10) 4_465 . ? 
B3 K2 B2 90.58(10) 4_565 . ? 
O5 K2 K1 59.73(6) 4_565 2_655 ? 
O4 K2 K1 65.99(6) . 2_655 ? 
O1 K2 K1 134.03(6) 3 2_655 ? 
O7 K2 K1 162.50(7) 2_645 2_655 ? 
O7 K2 K1 77.14(6) 4_465 2_655 ? 
O8 K2 K1 54.30(6) 4_465 2_655 ? 
O6 K2 K1 47.13(5) . 2_655 ? 
O7 K2 K1 78.48(5) 4_565 2_655 ? 
B3 K2 K1 67.63(7) 4_465 2_655 ? 
B3 K2 K1 67.94(7) 4_565 2_655 ? 
B2 K2 K1 59.88(7) . 2_655 ? 
O6 Sb1 O4 177.26(11) . 1_455 ? 
O6 Sb1 O7 90.55(11) . 4_465 ? 
O4 Sb1 O7 87.33(11) 1_455 4_465 ? 
O6 Sb1 O2 90.86(11) . 2 ? 
O4 Sb1 O2 90.75(11) 1_455 2 ? 
O7 Sb1 O2 86.69(11) 4_465 2 ? 
O6 Sb1 O8 91.51(11) . 1_455 ? 
O4 Sb1 O8 90.64(11) 1_455 1_455 ? 
O7 Sb1 O8 177.71(9) 4_465 1_455 ? 
O2 Sb1 O8 92.28(12) 2 1_455 ? 
O6 Sb1 O1 89.95(10) . . ? 
O4 Sb1 O1 88.22(11) 1_455 . ? 
O7 Sb1 O1 87.43(11) 4_465 . ? 
O2 Sb1 O1 174.07(11) 2 . ? 
O8 Sb1 O1 93.58(11) 1_455 . ? 
O6 Sb1 K2 104.60(8) . 3 ? 
O4 Sb1 K2 72.67(8) 1_455 3 ? 
O7 Sb1 K2 46.51(7) 4_465 3 ? 
O2 Sb1 K2 129.66(9) 2 3 ? 
O8 Sb1 K2 133.69(8) 1_455 3 ? 
O1 Sb1 K2 44.55(8) . 3 ? 
O6 Sb1 K2 48.97(8) . . ? 
O4 Sb1 K2 128.45(8) 1_455 . ? 
O7 Sb1 K2 45.23(7) 4_465 . ? 
O2 Sb1 K2 102.80(9) 2 . ? 
O8 Sb1 K2 137.05(7) 1_455 . ? 
O1 Sb1 K2 73.43(8) . . ? 
K2 Sb1 K2 60.35(2) 3 . ? 
O6 Sb1 K1 33.90(8) . 2_655 ? 
O4 Sb1 K1 146.52(8) 1_455 2_655 ? 
O7 Sb1 K1 75.00(8) 4_465 2_655 ? 
O2 Sb1 K1 60.54(8) 2 2_655 ? 
O8 Sb1 K1 106.25(8) 1_455 2_655 ? 
O1 Sb1 K1 118.47(7) . 2_655 ? 
K2 Sb1 K1 111.14(2) 3 2_655 ? 
K2 Sb1 K1 52.373(18) . 2_655 ? 
O6 Sb1 K1 121.76(8) . 1_455 ? 
O4 Sb1 K1 57.74(8) 1_455 1_455 ? 
O7 Sb1 K1 113.25(8) 4_465 1_455 ? 
O2 Sb1 K1 139.84(9) 2 1_455 ? 
O8 Sb1 K1 66.40(8) 1_455 1_455 ? 
O1 Sb1 K1 43.01(8) . 1_455 ? 
K2 Sb1 K1 68.23(2) 3 1_455 ? 
K2 Sb1 K1 116.089(18) . 1_455 ? 
K1 Sb1 K1 155.653(11) 2_655 1_455 ? 
O6 Sb1 K2 142.67(8) . 1_455 ? 
O4 Sb1 K2 35.52(8) 1_455 1_455 ? 
O7 Sb1 K2 52.51(7) 4_465 1_455 ? 
O2 Sb1 K2 82.67(8) 2 1_455 ? 
O8 Sb1 K2 125.33(7) 1_455 1_455 ? 
O1 Sb1 K2 93.14(7) . 1_455 ? 
K2 Sb1 K2 56.14(2) 3 1_455 ? 
K2 Sb1 K2 96.63(2) . 1_455 ? 
K1 Sb1 K2 117.38(2) 2_655 1_455 ? 
K1 Sb1 K2 83.264(19) 1_455 1_455 ? 
O6 Sb1 K2 58.18(8) . 4_566 ? 
O4 Sb1 K2 124.48(8) 1_455 4_566 ? 
O7 Sb1 K2 140.34(8) 4_465 4_566 ? 
O2 Sb1 K2 71.48(8) 2 4_566 ? 
O8 Sb1 K2 40.80(8) 1_455 4_566 ? 
O1 Sb1 K2 113.81(7) . 4_566 ? 
K2 Sb1 K2 155.530(14) 3 4_566 ? 
K2 Sb1 K2 106.92(2) . 4_566 ? 
K1 Sb1 K2 65.48(2) 2_655 4_566 ? 
K1 Sb1 K2 104.45(2) 1_455 4_566 ? 
K2 Sb1 K2 148.083(17) 1_455 4_566 ? 
O1 B1 O3 122.5(3) . . ? 
O1 B1 O2 122.6(3) . . ? 
O3 B1 O2 114.8(3) . . ? 
O1 B1 K1 170.5(3) . . ? 
O3 B1 K1 54.55(17) . . ? 
O2 B1 K1 61.87(19) . . ? 
O1 B1 K1 59.11(17) . 1_455 ? 
O3 B1 K1 127.8(2) . 1_455 ? 
O2 B1 K1 83.9(2) . 1_455 ? 
K1 B1 K1 130.30(13) . 1_455 ? 
O1 B1 K1 108.2(2) . 3_656 ? 
O3 B1 K1 50.16(18) . 3_656 ? 
O2 B1 K1 104.8(2) . 3_656 ? 
K1 B1 K1 77.08(10) . 3_656 ? 
K1 B1 K1 78.55(9) 1_455 3_656 ? 
O4 B2 O6 107.2(3) . . ? 
O4 B2 O5 113.1(3) . . ? 
O6 B2 O5 109.0(3) . . ? 
O4 B2 O3 109.2(3) . . ? 
O6 B2 O3 111.3(3) . . ? 
O5 B2 O3 107.1(3) . . ? 
O4 B2 K2 50.85(18) . . ? 
O6 B2 K2 61.8(2) . . ? 
O5 B2 K2 147.9(2) . . ? 
O3 B2 K2 104.8(2) . . ? 
O4 B2 K1 77.8(2) . 2_655 ? 
O6 B2 K1 45.94(16) . 2_655 ? 
O5 B2 K1 89.72(19) . 2_655 ? 
O3 B2 K1 156.3(3) . 2_655 ? 
K2 B2 K1 61.30(8) . 2_655 ? 
O4 B2 K1 74.27(19) . . ? 
O6 B2 K1 149.2(2) . . ? 
O5 B2 K1 97.9(2) . . ? 
O3 B2 K1 43.98(15) . . ? 
K2 B2 K1 102.20(11) . . ? 
K1 B2 K1 151.85(14) 2_655 . ? 
O4 B2 K1 145.1(2) . 3_656 ? 
O6 B2 K1 106.5(2) . 3_656 ? 
O5 B2 K1 62.90(19) . 3_656 ? 
O3 B2 K1 48.75(18) . 3_656 ? 
K2 B2 K1 147.70(13) . 3_656 ? 
K1 B2 K1 134.20(13) 2_655 3_656 ? 
K1 B2 K1 72.28(9) . 3_656 ? 
O4 B2 K2 142.2(2) . 4_566 ? 
O6 B2 K2 73.07(19) . 4_566 ? 
O5 B2 K2 39.92(15) . 4_566 ? 
O3 B2 K2 105.3(2) . 4_566 ? 
K2 B2 K2 132.25(12) . 4_566 ? 
K1 B2 K2 76.78(8) 2_655 4_566 ? 
K1 B2 K2 125.13(14) . 4_566 ? 
K1 B2 K2 58.46(8) 3_656 4_566 ? 
O5 B3 O7 119.5(3) . . ? 
O5 B3 O8 123.1(3) . . ? 
O7 B3 O8 117.1(3) . . ? 
O5 B3 K2 158.9(3) . 4_666 ? 
O7 B3 K2 59.37(17) . 4_666 ? 
O8 B3 K2 60.50(18) . 4_666 ? 
O5 B3 K2 46.95(16) . 4_566 ? 
O7 B3 K2 72.73(19) . 4_566 ? 
O8 B3 K2 167.0(3) . 4_566 ? 
K2 B3 K2 125.03(12) 4_666 4_566 ? 
B1 O1 Sb1 122.3(2) . . ? 
B1 O1 K2 119.9(2) . 3 ? 
Sb1 O1 K2 104.20(10) . 3 ? 
B1 O1 K1 97.0(2) . 1_455 ? 
Sb1 O1 K1 108.62(10) . 1_455 ? 
K2 O1 K1 102.14(8) 3 1_455 ? 
B1 O2 Sb1 145.1(3) . 2_545 ? 
B1 O2 K1 92.4(2) . . ? 
Sb1 O2 K1 118.77(11) 2_545 . ? 
B1 O3 B2 126.1(3) . . ? 
B1 O3 K1 100.1(2) . . ? 
B2 O3 K1 112.9(2) . . ? 
B1 O3 K1 107.3(2) . 3_656 ? 
B2 O3 K1 107.4(2) . 3_656 ? 
K1 O3 K1 99.78(9) . 3_656 ? 
B2 O4 Sb1 129.6(2) . 1_655 ? 
B2 O4 K2 104.4(2) . . ? 
Sb1 O4 K2 119.96(12) 1_655 . ? 
B2 O4 K1 81.3(2) . . ? 
Sb1 O4 K1 93.43(9) 1_655 . ? 
K2 O4 K1 121.90(9) . . ? 
B2 O4 K1 77.55(19) . 2_655 ? 
Sb1 O4 K1 97.28(10) 1_655 2_655 ? 
K2 O4 K1 67.73(6) . 2_655 ? 
K1 O4 K1 158.53(9) . 2_655 ? 
B3 O5 B2 129.4(3) . . ? 
B3 O5 K2 110.9(2) . 4_566 ? 
B2 O5 K2 118.9(2) . 4_566 ? 
B3 O5 K1 110.6(2) . 3_656 ? 
B2 O5 K1 92.1(2) . 3_656 ? 
K2 O5 K1 73.51(7) 4_566 3_656 ? 
B2 O6 Sb1 128.0(2) . . ? 
B2 O6 K1 110.1(2) . 2_655 ? 
Sb1 O6 K1 121.84(11) . 2_655 ? 
B2 O6 K2 92.3(2) . . ? 
Sb1 O6 K2 101.84(10) . . ? 
K1 O6 K2 76.23(8) 2_655 . ? 
B3 O7 Sb1 123.4(2) . 4_666 ? 
B3 O7 K2 131.5(2) . 2_655 ? 
Sb1 O7 K2 102.45(10) 4_666 2_655 ? 
B3 O7 K2 95.8(2) . 4_666 ? 
Sb1 O7 K2 105.13(10) 4_666 4_666 ? 
K2 O7 K2 85.73(7) 2_655 4_666 ? 
B3 O7 K2 83.13(19) . 4_566 ? 
Sb1 O7 K2 98.45(9) 4_666 4_566 ? 
K2 O7 K2 74.71(6) 2_655 4_566 ? 
K2 O7 K2 152.11(10) 4_666 4_566 ? 
B3 O8 Sb1 118.7(2) . 1_655 ? 
B3 O8 K2 94.6(2) . 4_666 ? 
Sb1 O8 K2 112.20(12) 1_655 4_666 ? 
B3 O8 K1 115.9(2) . 3_756 ? 
Sb1 O8 K1 124.15(11) 1_655 3_756 ? 
K2 O8 K1 73.23(7) 4_666 3_756 ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              27.46 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.671 
_refine_diff_density_min   -0.932 
_refine_diff_density_rms    0.155 


data_c
#==========================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Dr. Jiang-Gao Mao'
_publ_contact_author_address
;
 	Fujian Institute of Research  
        on the Structure of Matter,
        Chinese Academy of Sciences,
        Fuzhou, Fujian 350002, 
	P.R.China
;
_publ_contact_author_phone       '0086-0591-63173121'
_publ_contact_author_fax         '0086-0591-63173121'
_publ_contact_author_email       'mjg@fjirsm.ac.cn'
   
_publ_requested_journal           CrystEngComm
_publ_requested_coeditor_name     ?

_publ_contact_letter              ?
#==============================================================================

# 2. TITLE AND AUTHOR LIST

_publ_section_title
;
A2SbB3O8(A = Na, K, Rb) and ¦Â-RbSbB2O6: Two Types of 3D Boroantimonates Composed of Borate Groups and SbO6 Octahedra  
;
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
 _publ_author_name
 _publ_author_address
 
 	'Dong Yan'
  
; 	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;  	
	
                 'Chun-Li Hu'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;	

   	
                
           	'Jiang-Gao Mao'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;

       
#==============================================================================


data_3
_database_code_depnum_icsd_archive 'ICSD 430423'

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'B3 O8 Rb2 Sb' 
_chemical_formula_weight          453.12 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'Rb'  'Rb'  -0.9393   2.9676 
 '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' 
 
_symmetry_cell_setting           'Monoclinic' 
_symmetry_space_group_name_H-M   'P2(1)/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                    5.9381(6) 
_cell_length_b                    11.2928(5) 
_cell_length_c                    11.3181(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  103.754(15) 
_cell_angle_gamma                 90.00 
_cell_volume                      737.20(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1452 
_cell_measurement_theta_min       2.0466
_cell_measurement_theta_max       27.5010
 
_exptl_crystal_description        'BLOCK' 
_exptl_crystal_colour             'CoLorless'
_exptl_crystal_size_max           0.23
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.083 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              816 
_exptl_absorpt_coefficient_mu     16.874 
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.6661
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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   'Saturn724+ (2x2 bin mode)' 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             5915 
_diffrn_reflns_av_R_equivalents   0.0498 
_diffrn_reflns_av_sigmaI/netI     0.0418 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.59 
_diffrn_reflns_theta_max          27.47 
_reflns_number_total              1691 
_reflns_number_gt                 1571 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement        'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0279P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    None
_refine_ls_hydrogen_treatment     None
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1691 
_refine_ls_number_parameters      127 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0294 
_refine_ls_R_factor_gt            0.0267 
_refine_ls_wR_factor_ref          0.0660 
_refine_ls_wR_factor_gt           0.0649 
_refine_ls_goodness_of_fit_ref    1.115 
_refine_ls_restrained_S_all       1.115 
_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 
Rb1 Rb 0.71150(8) -0.09954(4) 0.41764(4) 0.01744(13) Uani 1 1 d . . . 
Rb2 Rb 0.25263(8) 0.09719(4) -0.01896(4) 0.01632(13) Uani 1 1 d . . . 
Sb1 Sb -0.12908(5) 0.19104(2) 0.21793(3) 0.00696(10) Uani 1 1 d . . . 
B1 B 0.1679(9) -0.0236(5) 0.2951(5) 0.0093(10) Uani 1 1 d . . . 
B2 B 0.4041(9) 0.1654(5) 0.2907(4) 0.0079(10) Uani 1 1 d . . . 
B3 B 0.7431(9) 0.2592(4) 0.4451(5) 0.0094(10) Uani 1 1 d . . . 
O1 O -0.0500(6) 0.0188(3) 0.2411(3) 0.0106(6) Uani 1 1 d . . . 
O2 O 0.2049(6) -0.1412(3) 0.3214(3) 0.0182(8) Uani 1 1 d . . . 
O3 O 0.3527(6) 0.0485(3) 0.3328(3) 0.0148(7) Uani 1 1 d . . . 
O4 O 0.5499(5) 0.1548(3) 0.2051(3) 0.0128(7) Uani 1 1 d . . . 
O5 O 0.5180(5) 0.2345(3) 0.4015(3) 0.0133(7) Uani 1 1 d . . . 
O6 O 0.1911(5) 0.2277(3) 0.2290(3) 0.0120(7) Uani 1 1 d . . . 
O7 O 0.8112(6) 0.3385(3) 0.5412(3) 0.0119(7) Uani 1 1 d . . . 
O8 O 0.9168(6) 0.2168(3) 0.3948(3) 0.0152(7) 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 
Rb1 O3 2.699(3) . ? 
Rb1 O6 2.711(3) 2_645 ? 
Rb1 O2 2.983(3) . ? 
Rb1 O8 2.984(3) 3_756 ? 
Rb1 O3 2.994(4) 3_656 ? 
Rb1 O1 3.021(3) 1_655 ? 
Rb1 O5 3.114(3) 3_656 ? 
Rb1 B1 3.309(5) . ? 
Rb1 O4 3.318(3) 2_645 ? 
Rb1 O2 3.393(4) 1_655 ? 
Rb1 B1 3.434(5) 1_655 ? 
Rb1 B1 3.451(5) 3_656 ? 
Rb2 O5 2.753(3) 4_565 ? 
Rb2 O4 2.800(3) . ? 
Rb2 O1 2.837(3) 3 ? 
Rb2 O8 2.901(3) 4_465 ? 
Rb2 O7 2.949(3) 2_645 ? 
Rb2 O7 2.952(3) 4_465 ? 
Rb2 O6 3.266(3) . ? 
Rb2 O7 3.304(3) 4_565 ? 
Rb2 B3 3.371(5) 4_465 ? 
Rb2 O6 3.419(3) 4_565 ? 
Rb2 B3 3.441(5) 4_565 ? 
Rb2 B2 3.490(5) . ? 
Sb1 O6 1.921(3) . ? 
Sb1 O4 1.921(3) 1_455 ? 
Sb1 O2 1.973(3) 2 ? 
Sb1 O7 1.975(3) 4_465 ? 
Sb1 O8 1.977(3) 1_455 ? 
Sb1 O1 2.004(3) . ? 
Sb1 Rb2 3.9266(6) 3 ? 
Sb1 Rb1 3.9881(6) 2_655 ? 
Sb1 Rb2 4.0639(7) 4_566 ? 
Sb1 Rb2 4.1365(9) 1_455 ? 
Sb1 Rb1 4.1695(7) 2 ? 
B1 O3 1.352(6) . ? 
B1 O2 1.368(6) . ? 
B1 O1 1.379(6) . ? 
B1 Rb1 3.434(5) 1_455 ? 
B1 Rb1 3.451(5) 3_656 ? 
B1 Rb2 3.603(5) 3 ? 
B2 O4 1.449(6) . ? 
B2 O3 1.460(6) . ? 
B2 O6 1.470(6) . ? 
B2 O5 1.496(6) . ? 
B2 Rb1 3.508(5) 2_655 ? 
B2 Rb1 3.606(5) 3_656 ? 
B2 Rb2 3.683(5) 4_566 ? 
B3 O5 1.340(6) . ? 
B3 O8 1.377(6) . ? 
B3 O7 1.392(6) . ? 
B3 Rb2 3.371(5) 4_666 ? 
B3 Rb2 3.441(5) 4_566 ? 
B3 Rb1 3.709(5) 3_756 ? 
O1 Rb2 2.837(3) 3 ? 
O1 Rb1 3.021(3) 1_455 ? 
O2 Sb1 1.973(3) 2_545 ? 
O2 Rb1 3.393(4) 1_455 ? 
O3 Rb1 2.994(4) 3_656 ? 
O4 Sb1 1.921(3) 1_655 ? 
O4 Rb1 3.318(3) 2_655 ? 
O5 Rb2 2.753(3) 4_566 ? 
O5 Rb1 3.114(3) 3_656 ? 
O6 Rb1 2.711(3) 2_655 ? 
O6 Rb2 3.419(3) 4_566 ? 
O7 Sb1 1.975(3) 4_666 ? 
O7 Rb2 2.949(3) 2_655 ? 
O7 Rb2 2.952(3) 4_666 ? 
O7 Rb2 3.304(3) 4_566 ? 
O8 Sb1 1.977(3) 1_655 ? 
O8 Rb2 2.901(3) 4_666 ? 
O8 Rb1 2.984(3) 3_756 ? 
 
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 
O3 Rb1 O6 119.55(10) . 2_645 ? 
O3 Rb1 O2 47.60(9) . . ? 
O6 Rb1 O2 90.35(10) 2_645 . ? 
O3 Rb1 O8 156.33(10) . 3_756 ? 
O6 Rb1 O8 83.50(9) 2_645 3_756 ? 
O2 Rb1 O8 134.50(9) . 3_756 ? 
O3 Rb1 O3 87.10(9) . 3_656 ? 
O6 Rb1 O3 144.03(10) 2_645 3_656 ? 
O2 Rb1 O3 91.80(10) . 3_656 ? 
O8 Rb1 O3 69.69(9) 3_756 3_656 ? 
O3 Rb1 O1 86.87(9) . 1_655 ? 
O6 Rb1 O1 73.25(9) 2_645 1_655 ? 
O2 Rb1 O1 114.76(9) . 1_655 ? 
O8 Rb1 O1 106.43(9) 3_756 1_655 ? 
O3 Rb1 O1 136.34(9) 3_656 1_655 ? 
O3 Rb1 O5 96.04(9) . 3_656 ? 
O6 Rb1 O5 103.91(9) 2_645 3_656 ? 
O2 Rb1 O5 66.54(9) . 3_656 ? 
O8 Rb1 O5 71.37(9) 3_756 3_656 ? 
O3 Rb1 O5 45.61(8) 3_656 3_656 ? 
O1 Rb1 O5 176.72(9) 1_655 3_656 ? 
O3 Rb1 B1 23.28(11) . . ? 
O6 Rb1 B1 104.99(11) 2_645 . ? 
O2 Rb1 B1 24.41(11) . . ? 
O8 Rb1 B1 153.65(12) 3_756 . ? 
O3 Rb1 B1 90.86(11) 3_656 . ? 
O1 Rb1 B1 99.91(11) 1_655 . ? 
O5 Rb1 B1 82.33(11) 3_656 . ? 
O3 Rb1 O4 96.78(9) . 2_645 ? 
O6 Rb1 O4 44.66(9) 2_645 2_645 ? 
O2 Rb1 O4 52.01(8) . 2_645 ? 
O8 Rb1 O4 96.89(9) 3_756 2_645 ? 
O3 Rb1 O4 113.83(8) 3_656 2_645 ? 
O1 Rb1 O4 109.82(8) 1_655 2_645 ? 
O5 Rb1 O4 68.38(8) 3_656 2_645 ? 
B1 Rb1 O4 74.26(10) . 2_645 ? 
O3 Rb1 O2 129.85(9) . 1_655 ? 
O6 Rb1 O2 51.50(9) 2_645 1_655 ? 
O2 Rb1 O2 137.19(12) . 1_655 ? 
O8 Rb1 O2 67.52(8) 3_756 1_655 ? 
O3 Rb1 O2 130.01(9) 3_656 1_655 ? 
O1 Rb1 O2 43.34(8) 1_655 1_655 ? 
O5 Rb1 O2 133.58(8) 3_656 1_655 ? 
B1 Rb1 O2 137.08(11) . 1_655 ? 
O4 Rb1 O2 95.92(8) 2_645 1_655 ? 
O3 Rb1 B1 109.50(11) . 1_655 ? 
O6 Rb1 B1 68.22(11) 2_645 1_655 ? 
O2 Rb1 B1 135.73(11) . 1_655 ? 
O8 Rb1 B1 82.92(11) 3_756 1_655 ? 
O3 Rb1 B1 128.51(10) 3_656 1_655 ? 
O1 Rb1 B1 23.57(10) 1_655 1_655 ? 
O5 Rb1 B1 153.96(11) 3_656 1_655 ? 
B1 Rb1 B1 123.43(15) . 1_655 ? 
O4 Rb1 B1 112.04(10) 2_645 1_655 ? 
O2 Rb1 B1 23.11(10) 1_655 1_655 ? 
O3 Rb1 B1 93.15(11) . 3_656 ? 
O6 Rb1 B1 147.13(11) 2_645 3_656 ? 
O2 Rb1 B1 111.91(11) . 3_656 ? 
O8 Rb1 B1 63.63(11) 3_756 3_656 ? 
O3 Rb1 B1 22.83(10) 3_656 3_656 ? 
O1 Rb1 B1 114.83(11) 1_655 3_656 ? 
O5 Rb1 B1 66.62(10) 3_656 3_656 ? 
B1 Rb1 B1 104.69(10) . 3_656 ? 
O4 Rb1 B1 134.66(10) 2_645 3_656 ? 
O2 Rb1 B1 110.91(11) 1_655 3_656 ? 
B1 Rb1 B1 105.83(10) 1_655 3_656 ? 
O5 Rb2 O4 81.33(10) 4_565 . ? 
O5 Rb2 O1 100.61(10) 4_565 3 ? 
O4 Rb2 O1 162.39(10) . 3 ? 
O5 Rb2 O8 77.95(9) 4_565 4_465 ? 
O4 Rb2 O8 111.80(10) . 4_465 ? 
O1 Rb2 O8 85.61(9) 3 4_465 ? 
O5 Rb2 O7 136.71(10) 4_565 2_645 ? 
O4 Rb2 O7 110.36(10) . 2_645 ? 
O1 Rb2 O7 56.51(9) 3 2_645 ? 
O8 Rb2 O7 128.65(10) 4_465 2_645 ? 
O5 Rb2 O7 120.94(9) 4_565 4_465 ? 
O4 Rb2 O7 97.88(9) . 4_465 ? 
O1 Rb2 O7 96.05(9) 3 4_465 ? 
O8 Rb2 O7 47.33(9) 4_465 4_465 ? 
O7 Rb2 O7 99.23(8) 2_645 4_465 ? 
O5 Rb2 O6 99.15(9) 4_565 . ? 
O4 Rb2 O6 44.95(8) . . ? 
O1 Rb2 O6 149.25(9) 3 . ? 
O8 Rb2 O6 75.76(8) 4_465 . ? 
O7 Rb2 O6 118.82(8) 2_645 . ? 
O7 Rb2 O6 53.41(8) 4_465 . ? 
O5 Rb2 O7 44.85(8) 4_565 4_565 ? 
O4 Rb2 O7 51.43(9) . 4_565 ? 
O1 Rb2 O7 118.53(9) 3 4_565 ? 
O8 Rb2 O7 119.08(9) 4_465 4_565 ? 
O7 Rb2 O7 109.74(7) 2_645 4_565 ? 
O7 Rb2 O7 143.26(11) 4_465 4_565 ? 
O6 Rb2 O7 92.03(8) . 4_565 ? 
O5 Rb2 B3 101.27(11) 4_565 4_465 ? 
O4 Rb2 B3 110.60(11) . 4_465 ? 
O1 Rb2 B3 86.33(11) 3 4_465 ? 
O8 Rb2 B3 23.89(11) 4_465 4_465 ? 
O7 Rb2 B3 111.90(10) 2_645 4_465 ? 
O7 Rb2 B3 24.29(11) 4_465 4_465 ? 
O6 Rb2 B3 66.80(10) . 4_465 ? 
O7 Rb2 B3 138.34(10) 4_565 4_465 ? 
O5 Rb2 O6 44.25(8) 4_565 4_565 ? 
O4 Rb2 O6 122.73(9) . 4_565 ? 
O1 Rb2 O6 65.72(8) 3 4_565 ? 
O8 Rb2 O6 51.09(8) 4_465 4_565 ? 
O7 Rb2 O6 121.05(8) 2_645 4_565 ? 
O7 Rb2 O6 97.21(8) 4_465 4_565 ? 
O6 Rb2 O6 116.38(3) . 4_565 ? 
O7 Rb2 O6 86.99(8) 4_565 4_565 ? 
B3 Rb2 O6 72.92(10) 4_465 4_565 ? 
O5 Rb2 B3 21.52(11) 4_565 4_565 ? 
O4 Rb2 B3 68.19(11) . 4_565 ? 
O1 Rb2 B3 107.79(11) 3 4_565 ? 
O8 Rb2 B3 98.76(11) 4_465 4_565 ? 
O7 Rb2 B3 123.51(11) 2_645 4_565 ? 
O7 Rb2 B3 137.24(10) 4_465 4_565 ? 
O6 Rb2 B3 99.17(10) . 4_565 ? 
O7 Rb2 B3 23.71(10) 4_565 4_565 ? 
B3 Rb2 B3 121.30(14) 4_465 4_565 ? 
O6 Rb2 B3 63.53(10) 4_565 4_565 ? 
O5 Rb2 B2 98.34(11) 4_565 . ? 
O4 Rb2 B2 23.52(11) . . ? 
O1 Rb2 B2 161.00(11) 3 . ? 
O8 Rb2 B2 99.81(11) 4_465 . ? 
O7 Rb2 B2 107.55(10) 2_645 . ? 
O7 Rb2 B2 75.23(10) 4_465 . ? 
O6 Rb2 B2 24.85(10) . . ? 
O7 Rb2 B2 74.82(10) 4_565 . ? 
B3 Rb2 B2 91.41(12) 4_465 . ? 
O6 Rb2 B2 131.38(10) 4_565 . ? 
B3 Rb2 B2 89.50(12) 4_565 . ? 
O6 Sb1 O4 179.40(14) . 1_455 ? 
O6 Sb1 O2 88.69(14) . 2 ? 
O4 Sb1 O2 91.06(15) 1_455 2 ? 
O6 Sb1 O7 92.24(14) . 4_465 ? 
O4 Sb1 O7 87.21(14) 1_455 4_465 ? 
O2 Sb1 O7 87.54(14) 2 4_465 ? 
O6 Sb1 O8 90.37(14) . 1_455 ? 
O4 Sb1 O8 90.19(14) 1_455 1_455 ? 
O2 Sb1 O8 93.23(15) 2 1_455 ? 
O7 Sb1 O8 177.30(13) 4_465 1_455 ? 
O6 Sb1 O1 90.18(13) . . ? 
O4 Sb1 O1 90.02(14) 1_455 . ? 
O2 Sb1 O1 174.46(14) 2 . ? 
O7 Sb1 O1 87.08(13) 4_465 . ? 
O8 Sb1 O1 92.20(14) 1_455 . ? 
O6 Sb1 Rb2 105.25(10) . 3 ? 
O4 Sb1 Rb2 74.52(10) 1_455 3 ? 
O2 Sb1 Rb2 131.68(10) 2 3 ? 
O7 Sb1 Rb2 46.78(9) 4_465 3 ? 
O8 Sb1 Rb2 131.66(10) 1_455 3 ? 
O1 Sb1 Rb2 43.65(9) . 3 ? 
O6 Sb1 Rb1 36.95(9) . 2_655 ? 
O4 Sb1 Rb1 142.54(10) 1_455 2_655 ? 
O2 Sb1 Rb1 58.22(11) 2 2_655 ? 
O7 Sb1 Rb1 71.87(10) 4_465 2_655 ? 
O8 Sb1 Rb1 110.73(10) 1_455 2_655 ? 
O1 Sb1 Rb1 118.58(10) . 2_655 ? 
Rb2 Sb1 Rb1 108.625(14) 3 2_655 ? 
O6 Sb1 Rb2 52.93(10) . . ? 
O4 Sb1 Rb2 126.63(10) 1_455 . ? 
O2 Sb1 Rb2 103.65(11) 2 . ? 
O7 Sb1 Rb2 43.78(10) 4_465 . ? 
O8 Sb1 Rb2 138.27(9) 1_455 . ? 
O1 Sb1 Rb2 71.43(10) . . ? 
Rb2 Sb1 Rb2 57.318(13) 3 . ? 
Rb1 Sb1 Rb2 53.294(12) 2_655 . ? 
O6 Sb1 Rb2 56.94(10) . 4_566 ? 
O4 Sb1 Rb2 123.46(10) 1_455 4_566 ? 
O2 Sb1 Rb2 70.00(9) 2 4_566 ? 
O7 Sb1 Rb2 140.90(10) 4_465 4_566 ? 
O8 Sb1 Rb2 41.65(10) 1_455 4_566 ? 
O1 Sb1 Rb2 113.75(9) . 4_566 ? 
Rb2 Sb1 Rb2 154.644(11) 3 4_566 ? 
Rb1 Sb1 Rb2 69.115(14) 2_655 4_566 ? 
Rb2 Sb1 Rb2 109.715(15) . 4_566 ? 
O6 Sb1 Rb2 144.08(10) . 1_455 ? 
O4 Sb1 Rb2 35.36(9) 1_455 1_455 ? 
O2 Sb1 Rb2 88.85(9) 2 1_455 ? 
O7 Sb1 Rb2 51.85(10) 4_465 1_455 ? 
O8 Sb1 Rb2 125.55(10) 1_455 1_455 ? 
O1 Sb1 Rb2 88.88(9) . 1_455 ? 
Rb2 Sb1 Rb2 53.122(14) 3 1_455 ? 
Rb1 Sb1 Rb2 116.091(14) 2_655 1_455 ? 
Rb2 Sb1 Rb2 93.106(15) . 1_455 ? 
Rb2 Sb1 Rb2 151.664(13) 4_566 1_455 ? 
O6 Sb1 Rb1 128.57(9) . 2 ? 
O4 Sb1 Rb1 51.08(10) 1_455 2 ? 
O2 Sb1 Rb1 41.21(10) 2 2 ? 
O7 Sb1 Rb1 77.84(10) 4_465 2 ? 
O8 Sb1 Rb1 101.06(10) 1_455 2 ? 
O1 Sb1 Rb1 138.32(9) . 2 ? 
Rb2 Sb1 Rb1 103.509(15) 3 2 ? 
Rb1 Sb1 Rb1 93.397(13) 2_655 2 ? 
Rb2 Sb1 Rb1 116.839(14) . 2 ? 
Rb2 Sb1 Rb1 101.841(15) 4_566 2 ? 
Rb2 Sb1 Rb1 51.395(12) 1_455 2 ? 
O3 B1 O2 116.1(4) . . ? 
O3 B1 O1 122.5(4) . . ? 
O2 B1 O1 121.3(4) . . ? 
O3 B1 Rb1 52.1(2) . . ? 
O2 B1 Rb1 64.3(2) . . ? 
O1 B1 Rb1 174.2(3) . . ? 
O3 B1 Rb1 133.0(3) . 1_455 ? 
O2 B1 Rb1 76.8(3) . 1_455 ? 
O1 B1 Rb1 61.2(2) . 1_455 ? 
Rb1 B1 Rb1 123.43(15) . 1_455 ? 
O3 B1 Rb1 59.3(2) . 3_656 ? 
O2 B1 Rb1 101.5(3) . 3_656 ? 
O1 B1 Rb1 103.9(3) . 3_656 ? 
Rb1 B1 Rb1 75.31(10) . 3_656 ? 
Rb1 B1 Rb1 74.17(10) 1_455 3_656 ? 
O3 B1 Rb2 139.1(3) . 3 ? 
O2 B1 Rb2 90.4(3) . 3 ? 
O1 B1 Rb2 46.5(2) . 3 ? 
Rb1 B1 Rb2 135.19(16) . 3 ? 
Rb1 B1 Rb2 80.91(11) 1_455 3 ? 
Rb1 B1 Rb2 148.86(16) 3_656 3 ? 
O4 B2 O3 110.4(4) . . ? 
O4 B2 O6 107.8(4) . . ? 
O3 B2 O6 111.4(4) . . ? 
O4 B2 O5 112.4(4) . . ? 
O3 B2 O5 106.6(4) . . ? 
O6 B2 O5 108.3(4) . . ? 
O4 B2 Rb2 50.4(2) . . ? 
O3 B2 Rb2 96.0(3) . . ? 
O6 B2 Rb2 69.0(2) . . ? 
O5 B2 Rb2 156.1(3) . . ? 
O4 B2 Rb1 70.5(2) . 2_655 ? 
O3 B2 Rb1 151.8(3) . 2_655 ? 
O6 B2 Rb1 46.4(2) . 2_655 ? 
O5 B2 Rb1 98.4(3) . 2_655 ? 
Rb2 B2 Rb1 61.95(8) . 2_655 ? 
O4 B2 Rb1 150.3(3) . 3_656 ? 
O3 B2 Rb1 54.1(2) . 3_656 ? 
O6 B2 Rb1 101.8(3) . 3_656 ? 
O5 B2 Rb1 59.1(2) . 3_656 ? 
Rb2 B2 Rb1 144.49(16) . 3_656 ? 
Rb1 B2 Rb1 136.21(15) 2_655 3_656 ? 
O4 B2 Rb1 82.6(2) . . ? 
O3 B2 Rb1 41.23(19) . . ? 
O6 B2 Rb1 151.6(3) . . ? 
O5 B2 Rb1 90.8(2) . . ? 
Rb2 B2 Rb1 101.63(13) . . ? 
Rb1 B2 Rb1 153.12(16) 2_655 . ? 
Rb1 B2 Rb1 69.74(9) 3_656 . ? 
O4 B2 Rb2 136.0(3) . 4_566 ? 
O3 B2 Rb2 111.6(3) . 4_566 ? 
O6 B2 Rb2 68.1(2) . 4_566 ? 
O5 B2 Rb2 41.74(19) . 4_566 ? 
Rb2 B2 Rb2 135.04(15) . 4_566 ? 
Rb1 B2 Rb2 78.83(10) 2_655 4_566 ? 
Rb1 B2 Rb2 59.22(8) 3_656 4_566 ? 
Rb1 B2 Rb2 122.66(14) . 4_566 ? 
O5 B3 O8 123.7(4) . . ? 
O5 B3 O7 120.0(4) . . ? 
O8 B3 O7 116.1(4) . . ? 
O5 B3 Rb2 158.9(3) . 4_666 ? 
O8 B3 Rb2 58.6(2) . 4_666 ? 
O7 B3 Rb2 60.7(2) . 4_666 ? 
O5 B3 Rb2 48.9(2) . 4_566 ? 
O8 B3 Rb2 162.0(3) . 4_566 ? 
O7 B3 Rb2 72.6(2) . 4_566 ? 
Rb2 B3 Rb2 121.30(14) 4_666 4_566 ? 
O5 B3 Rb1 138.5(3) . 3_756 ? 
O8 B3 Rb1 48.6(2) . 3_756 ? 
O7 B3 Rb1 85.6(3) . 3_756 ? 
Rb2 B3 Rb1 60.93(9) 4_666 3_756 ? 
Rb2 B3 Rb1 149.19(16) 4_566 3_756 ? 
B1 O1 Sb1 124.1(3) . . ? 
B1 O1 Rb2 112.9(3) . 3 ? 
Sb1 O1 Rb2 107.17(12) . 3 ? 
B1 O1 Rb1 95.2(3) . 1_455 ? 
Sb1 O1 Rb1 112.58(13) . 1_455 ? 
Rb2 O1 Rb1 102.43(10) 3 1_455 ? 
B1 O2 Sb1 150.1(3) . 2_545 ? 
B1 O2 Rb1 91.3(3) . . ? 
Sb1 O2 Rb1 112.96(14) 2_545 . ? 
B1 O2 Rb1 80.1(3) . 1_455 ? 
Sb1 O2 Rb1 92.15(12) 2_545 1_455 ? 
Rb1 O2 Rb1 137.19(12) . 1_455 ? 
B1 O3 B2 131.2(4) . . ? 
B1 O3 Rb1 104.6(3) . . ? 
B2 O3 Rb1 117.9(3) . . ? 
B1 O3 Rb1 97.9(3) . 3_656 ? 
B2 O3 Rb1 102.6(3) . 3_656 ? 
Rb1 O3 Rb1 92.90(9) . 3_656 ? 
B2 O4 Sb1 132.2(3) . 1_655 ? 
B2 O4 Rb2 106.1(3) . . ? 
Sb1 O4 Rb2 121.23(14) 1_655 . ? 
B2 O4 Rb1 85.2(2) . 2_655 ? 
Sb1 O4 Rb1 102.14(13) 1_655 2_655 ? 
Rb2 O4 Rb1 71.56(7) . 2_655 ? 
B3 O5 B2 129.0(4) . . ? 
B3 O5 Rb2 109.5(3) . 4_566 ? 
B2 O5 Rb2 117.1(3) . 4_566 ? 
B3 O5 Rb1 114.5(3) . 3_656 ? 
B2 O5 Rb1 96.6(2) . 3_656 ? 
Rb2 O5 Rb1 75.47(8) 4_566 3_656 ? 
B2 O6 Sb1 130.9(3) . . ? 
B2 O6 Rb1 110.5(3) . 2_655 ? 
Sb1 O6 Rb1 117.84(13) . 2_655 ? 
B2 O6 Rb2 86.1(2) . . ? 
Sb1 O6 Rb2 99.09(12) . . ? 
Rb1 O6 Rb2 73.45(8) 2_655 . ? 
B2 O6 Rb2 88.4(2) . 4_566 ? 
Sb1 O6 Rb2 94.97(12) . 4_566 ? 
Rb1 O6 Rb2 95.65(9) 2_655 4_566 ? 
Rb2 O6 Rb2 165.11(11) . 4_566 ? 
B3 O7 Sb1 129.2(3) . 4_666 ? 
B3 O7 Rb2 124.3(3) . 2_655 ? 
Sb1 O7 Rb2 104.01(12) 4_666 2_655 ? 
B3 O7 Rb2 95.0(3) . 4_666 ? 
Sb1 O7 Rb2 108.64(13) 4_666 4_666 ? 
Rb2 O7 Rb2 80.76(8) 2_655 4_666 ? 
B3 O7 Rb2 83.7(3) . 4_566 ? 
Sb1 O7 Rb2 100.11(12) 4_666 4_566 ? 
Rb2 O7 Rb2 70.26(7) 2_655 4_566 ? 
Rb2 O7 Rb2 143.26(11) 4_666 4_566 ? 
B3 O8 Sb1 122.2(3) . 1_655 ? 
B3 O8 Rb2 97.6(3) . 4_666 ? 
Sb1 O8 Rb2 111.43(14) 1_655 4_666 ? 
B3 O8 Rb1 111.1(3) . 3_756 ? 
Sb1 O8 Rb1 123.77(14) 1_655 3_756 ? 
Rb2 O8 Rb1 75.46(8) 4_666 3_756 ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              27.47 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.830 
_refine_diff_density_min   -0.989 
_refine_diff_density_rms    0.202 


data_d
#==========================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Dr. Jiang-Gao Mao'
_publ_contact_author_address
;
 	Fujian Institute of Research  
        on the Structure of Matter,
        Chinese Academy of Sciences,
        Fuzhou, Fujian 350002, 
	P.R.China
;
_publ_contact_author_phone       '0086-0591-63173121'
_publ_contact_author_fax         '0086-0591-63173121'
_publ_contact_author_email       'mjg@fjirsm.ac.cn'
   
_publ_requested_journal           CrystEngComm
_publ_requested_coeditor_name     ?

_publ_contact_letter              ?
#==============================================================================

# 2. TITLE AND AUTHOR LIST

_publ_section_title
;
A2SbB3O8(A = Na, K, Rb) and ¦Â-RbSbB2O6: Two Types of 3D Boroantimonates Composed of Borate Groups and SbO6 Octahedra  
;
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
 _publ_author_name
 _publ_author_address
 
 	'Dong Yan'
  
; 	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;  	
	
                 'Chun-Li Hu'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;	

   	
                
           	'Jiang-Gao Mao'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;

       
#==============================================================================
 
data_4
_database_code_depnum_icsd_archive 'ICSD 430424' 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'B2 O6 Rb Sb' 
_chemical_formula_weight          324.84 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'Rb'  'Rb'  -0.9393   2.9676 
 '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' 
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'Cc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x, -y, z+1/2' 
 'x+1/2, y+1/2, z' 
 'x+1/2, -y+1/2, z+1/2' 
 
_cell_length_a                    11.7148(14) 
_cell_length_b                    7.1633(6) 
_cell_length_c                    7.4109(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  125.435(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      506.71(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1452
_cell_measurement_theta_min       2.0466 
_cell_measurement_theta_max       27.5010
 
_exptl_crystal_description        'BLOCK' 
_exptl_crystal_colour             'Colorless'
_exptl_crystal_size_max           0.23 
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.09
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.258 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              584 
_exptl_absorpt_coefficient_mu     14.942 
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.6661 
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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  'Saturn724+ (2x2 bin mode)' 
_diffrn_measurement_method       'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             1788 
_diffrn_reflns_av_R_equivalents   0.0337 
_diffrn_reflns_av_sigmaI/netI     0.0507 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        8 
_diffrn_reflns_theta_min          3.56 
_diffrn_reflns_theta_max          28.27 
_reflns_number_total              908 
_reflns_number_gt                 825 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement        'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    NONE
_refine_ls_hydrogen_treatment     NONE
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.000(17) 
_refine_ls_number_reflns          908 
_refine_ls_number_parameters      91 
_refine_ls_number_restraints      8 
_refine_ls_R_factor_all           0.0403 
_refine_ls_R_factor_gt            0.0350 
_refine_ls_wR_factor_ref          0.0851 
_refine_ls_wR_factor_gt           0.0812 
_refine_ls_goodness_of_fit_ref    1.041 
_refine_ls_restrained_S_all       1.039 
_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 
Rb1 Rb 0.01176(11) 0.52094(16) 0.44078(14) 0.0149(3) Uani 1 1 d . . . 
Sb1 Sb 0.10451(8) -0.01315(9) 0.27580(10) 0.00660(19) Uani 1 1 d . . . 
B1 B 0.3372(16) 0.2952(17) 0.534(2) 0.015(3) Uani 1 1 d . . . 
B2 B 0.3047(16) 0.6351(18) 0.446(2) 0.013(3) Uani 1 1 d . . . 
O1 O 0.2824(9) 0.1216(11) 0.4785(13) 0.0119(16) Uani 1 1 d U . . 
O2 O 0.2590(9) 0.4488(11) 0.4188(15) 0.0159(18) Uani 1 1 d . . . 
O3 O 0.4782(9) 0.3037(11) 0.7077(15) 0.0138(17) Uani 1 1 d . . . 
O4 O 0.4405(9) 0.6815(11) 0.5961(14) 0.0165(18) Uani 1 1 d . . . 
O5 O 0.2052(9) 0.7591(10) 0.3050(13) 0.0115(17) Uani 1 1 d . . . 
O6 O 0.1076(11) -0.0804(10) 0.5303(15) 0.0158(16) 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 
Rb1 O3 2.786(8) 4_454 ? 
Rb1 O1 2.948(9) 3_455 ? 
Rb1 O6 2.999(8) 1_565 ? 
Rb1 O4 3.008(8) 3_445 ? 
Rb1 O3 3.012(9) 3_455 ? 
Rb1 O2 3.014(9) 2_565 ? 
Rb1 O2 3.038(9) . ? 
Rb1 O4 3.048(8) 4_464 ? 
Rb1 O1 3.054(8) 4_454 ? 
Rb1 O5 3.058(8) 2_565 ? 
Rb1 B1 3.188(14) 3_455 ? 
Rb1 B1 3.353(13) 4_454 ? 
Sb1 O6 1.926(9) . ? 
Sb1 O5 1.950(8) 1_545 ? 
Sb1 O3 1.957(8) 4_454 ? 
Sb1 O6 1.959(9) 2_554 ? 
Sb1 O1 1.975(8) . ? 
Sb1 O4 1.988(8) 4_454 ? 
Sb1 Rb1 3.9185(11) 1_545 ? 
Sb1 Rb1 4.0802(15) 2_564 ? 
Sb1 Rb1 4.1771(16) 2_554 ? 
Sb1 Rb1 4.1894(15) 3_545 ? 
B1 O1 1.350(14) . ? 
B1 O2 1.368(15) . ? 
B1 O3 1.387(16) . ? 
B1 Rb1 3.188(14) 3_545 ? 
B1 Rb1 3.354(13) 4 ? 
B2 O4 1.351(17) . ? 
B2 O5 1.353(16) . ? 
B2 O2 1.408(14) . ? 
B2 Rb1 3.487(15) 2_564 ? 
B2 Rb1 3.693(13) 3 ? 
O1 Rb1 2.948(9) 3_545 ? 
O1 Rb1 3.054(8) 4 ? 
O2 Rb1 3.015(9) 2_564 ? 
O3 Sb1 1.957(8) 4 ? 
O3 Rb1 2.786(8) 4 ? 
O3 Rb1 3.012(9) 3_545 ? 
O4 Sb1 1.988(8) 4 ? 
O4 Rb1 3.008(8) 3 ? 
O4 Rb1 3.048(8) 4_565 ? 
O5 Sb1 1.950(8) 1_565 ? 
O5 Rb1 3.058(8) 2_564 ? 
O5 Rb1 3.638(8) 3 ? 
O6 Sb1 1.959(9) 2 ? 
O6 Rb1 2.999(8) 1_545 ? 
 
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 
O3 Rb1 O1 117.0(2) 4_454 3_455 ? 
O3 Rb1 O6 146.3(3) 4_454 1_565 ? 
O1 Rb1 O6 89.5(3) 3_455 1_565 ? 
O3 Rb1 O4 65.9(2) 4_454 3_445 ? 
O1 Rb1 O4 72.0(2) 3_455 3_445 ? 
O6 Rb1 O4 146.8(2) 1_565 3_445 ? 
O3 Rb1 O3 160.7(3) 4_454 3_455 ? 
O1 Rb1 O3 45.6(2) 3_455 3_455 ? 
O6 Rb1 O3 52.3(2) 1_565 3_455 ? 
O4 Rb1 O3 97.0(2) 3_445 3_455 ? 
O3 Rb1 O2 118.9(2) 4_454 2_565 ? 
O1 Rb1 O2 100.3(2) 3_455 2_565 ? 
O6 Rb1 O2 71.9(2) 1_565 2_565 ? 
O4 Rb1 O2 84.2(2) 3_445 2_565 ? 
O3 Rb1 O2 65.3(2) 3_455 2_565 ? 
O3 Rb1 O2 67.7(2) 4_454 . ? 
O1 Rb1 O2 175.2(2) 3_455 . ? 
O6 Rb1 O2 85.8(3) 1_565 . ? 
O4 Rb1 O2 111.6(2) 3_445 . ? 
O3 Rb1 O2 129.9(2) 3_455 . ? 
O2 Rb1 O2 77.2(2) 2_565 . ? 
O3 Rb1 O4 101.1(3) 4_454 4_464 ? 
O1 Rb1 O4 95.0(2) 3_455 4_464 ? 
O6 Rb1 O4 53.5(2) 1_565 4_464 ? 
O4 Rb1 O4 152.1(3) 3_445 4_464 ? 
O3 Rb1 O4 90.2(2) 3_455 4_464 ? 
O2 Rb1 O4 123.0(2) 2_565 4_464 ? 
O2 Rb1 O4 83.1(2) . 4_464 ? 
O3 Rb1 O1 46.3(2) 4_454 4_454 ? 
O1 Rb1 O1 86.0(2) 3_455 4_454 ? 
O6 Rb1 O1 122.7(2) 1_565 4_454 ? 
O4 Rb1 O1 84.3(2) 3_445 4_454 ? 
O3 Rb1 O1 126.6(2) 3_455 4_454 ? 
O2 Rb1 O1 164.4(2) 2_565 4_454 ? 
O2 Rb1 O1 97.4(2) . 4_454 ? 
O4 Rb1 O1 70.0(2) 4_464 4_454 ? 
O3 Rb1 O5 76.5(2) 4_454 2_565 ? 
O1 Rb1 O5 109.1(2) 3_455 2_565 ? 
O6 Rb1 O5 116.0(3) 1_565 2_565 ? 
O4 Rb1 O5 50.2(2) 3_445 2_565 ? 
O3 Rb1 O5 100.0(2) 3_455 2_565 ? 
O2 Rb1 O5 45.1(2) 2_565 2_565 ? 
O2 Rb1 O5 72.2(2) . 2_565 ? 
O4 Rb1 O5 154.3(2) 4_464 2_565 ? 
O1 Rb1 O5 119.4(2) 4_454 2_565 ? 
O3 Rb1 B1 140.5(3) 4_454 3_455 ? 
O1 Rb1 B1 25.0(3) 3_455 3_455 ? 
O6 Rb1 B1 64.5(3) 1_565 3_455 ? 
O4 Rb1 B1 93.4(3) 3_445 3_455 ? 
O3 Rb1 B1 25.6(3) 3_455 3_455 ? 
O2 Rb1 B1 90.0(3) 2_565 3_455 ? 
O2 Rb1 B1 150.2(3) . 3_455 ? 
O4 Rb1 B1 81.5(3) 4_464 3_455 ? 
O1 Rb1 B1 101.0(3) 4_454 3_455 ? 
O5 Rb1 B1 116.9(3) 2_565 3_455 ? 
O3 Rb1 B1 23.9(3) 4_454 4_454 ? 
O1 Rb1 B1 97.8(3) 3_455 4_454 ? 
O6 Rb1 B1 142.8(3) 1_565 4_454 ? 
O4 Rb1 B1 68.8(3) 3_445 4_454 ? 
O3 Rb1 B1 143.2(3) 3_455 4_454 ? 
O2 Rb1 B1 140.7(3) 2_565 4_454 ? 
O2 Rb1 B1 86.6(3) . 4_454 ? 
O4 Rb1 B1 89.5(3) 4_464 4_454 ? 
O1 Rb1 B1 23.7(3) 4_454 4_454 ? 
O5 Rb1 B1 96.0(3) 2_565 4_454 ? 
B1 Rb1 B1 118.5(5) 3_455 4_454 ? 
O6 Sb1 O5 90.9(4) . 1_545 ? 
O6 Sb1 O3 91.5(4) . 4_454 ? 
O5 Sb1 O3 171.2(4) 1_545 4_454 ? 
O6 Sb1 O6 174.2(2) . 2_554 ? 
O5 Sb1 O6 93.1(4) 1_545 2_554 ? 
O3 Sb1 O6 85.2(4) 4_454 2_554 ? 
O6 Sb1 O1 88.0(4) . . ? 
O5 Sb1 O1 91.2(4) 1_545 . ? 
O3 Sb1 O1 97.3(3) 4_454 . ? 
O6 Sb1 O1 87.7(4) 2_554 . ? 
O6 Sb1 O4 88.1(4) . 4_454 ? 
O5 Sb1 O4 81.6(3) 1_545 4_454 ? 
O3 Sb1 O4 90.0(4) 4_454 4_454 ? 
O6 Sb1 O4 96.7(4) 2_554 4_454 ? 
O1 Sb1 O4 171.8(3) . 4_454 ? 
O6 Sb1 Rb1 48.2(2) . 1_545 ? 
O5 Sb1 Rb1 60.8(2) 1_545 1_545 ? 
O3 Sb1 Rb1 115.4(3) 4_454 1_545 ? 
O6 Sb1 Rb1 137.6(2) 2_554 1_545 ? 
O1 Sb1 Rb1 122.7(2) . 1_545 ? 
O4 Sb1 Rb1 50.0(2) 4_454 1_545 ? 
O6 Sb1 Rb1 131.2(2) . 2_564 ? 
O5 Sb1 Rb1 136.1(2) 1_545 2_564 ? 
O3 Sb1 Rb1 44.4(3) 4_454 2_564 ? 
O6 Sb1 Rb1 44.0(2) 2_554 2_564 ? 
O1 Sb1 Rb1 80.3(2) . 2_564 ? 
O4 Sb1 Rb1 107.7(2) 4_454 2_564 ? 
Rb1 Sb1 Rb1 154.38(4) 1_545 2_564 ? 
O6 Sb1 Rb1 102.4(2) . 2_554 ? 
O5 Sb1 Rb1 43.1(2) 1_545 2_554 ? 
O3 Sb1 Rb1 128.1(3) 4_454 2_554 ? 
O6 Sb1 Rb1 83.4(2) 2_554 2_554 ? 
O1 Sb1 Rb1 132.4(3) . 2_554 ? 
O4 Sb1 Rb1 41.9(2) 4_454 2_554 ? 
Rb1 Sb1 Rb1 54.559(11) 1_545 2_554 ? 
Rb1 Sb1 Rb1 120.34(3) 2_564 2_554 ? 
O6 Sb1 Rb1 110.9(3) . 3_545 ? 
O5 Sb1 Rb1 60.2(2) 1_545 3_545 ? 
O3 Sb1 Rb1 126.4(2) 4_454 3_545 ? 
O6 Sb1 Rb1 67.7(3) 2_554 3_545 ? 
O1 Sb1 Rb1 39.5(3) . 3_545 ? 
O4 Sb1 Rb1 136.5(3) 4_454 3_545 ? 
Rb1 Sb1 Rb1 115.69(3) 1_545 3_545 ? 
Rb1 Sb1 Rb1 89.06(2) 2_564 3_545 ? 
Rb1 Sb1 Rb1 94.82(3) 2_554 3_545 ? 
O6 Sb1 Rb1 79.1(2) . . ? 
O5 Sb1 Rb1 160.0(2) 1_545 . ? 
O3 Sb1 Rb1 28.6(2) 4_454 . ? 
O6 Sb1 Rb1 95.9(2) 2_554 . ? 
O1 Sb1 Rb1 71.4(3) . . ? 
O4 Sb1 Rb1 114.9(2) 4_454 . ? 
Rb1 Sb1 Rb1 120.18(3) 1_545 . ? 
Rb1 Sb1 Rb1 52.274(11) 2_564 . ? 
Rb1 Sb1 Rb1 155.97(4) 2_554 . ? 
Rb1 Sb1 Rb1 107.16(3) 3_545 . ? 
O1 B1 O2 121.5(11) . . ? 
O1 B1 O3 115.1(11) . . ? 
O2 B1 O3 123.4(10) . . ? 
O1 B1 Rb1 67.5(6) . 3_545 ? 
O2 B1 Rb1 129.9(8) . 3_545 ? 
O3 B1 Rb1 70.1(6) . 3_545 ? 
O1 B1 Rb1 65.6(6) . 4 ? 
O2 B1 Rb1 160.6(8) . 4 ? 
O3 B1 Rb1 54.4(5) . 4 ? 
Rb1 B1 Rb1 69.2(3) 3_545 4 ? 
O4 B2 O5 123.4(10) . . ? 
O4 B2 O2 121.3(11) . . ? 
O5 B2 O2 115.2(12) . . ? 
O4 B2 Rb1 156.7(8) . 2_564 ? 
O5 B2 Rb1 60.6(6) . 2_564 ? 
O2 B2 Rb1 59.0(6) . 2_564 ? 
O4 B2 Rb1 138.2(8) . . ? 
O5 B2 Rb1 75.2(7) . . ? 
O2 B2 Rb1 59.3(6) . . ? 
Rb1 B2 Rb1 64.2(3) 2_564 . ? 
O4 B2 Rb1 50.0(5) . 3 ? 
O5 B2 Rb1 77.1(6) . 3 ? 
O2 B2 Rb1 154.8(8) . 3 ? 
Rb1 B2 Rb1 118.1(4) 2_564 3 ? 
Rb1 B2 Rb1 145.0(4) . 3 ? 
B1 O1 Sb1 142.0(8) . . ? 
B1 O1 Rb1 87.5(7) . 3_545 ? 
Sb1 O1 Rb1 115.2(4) . 3_545 ? 
B1 O1 Rb1 90.7(7) . 4 ? 
Sb1 O1 Rb1 123.0(3) . 4 ? 
Rb1 O1 Rb1 76.5(2) 3_545 4 ? 
B1 O2 B2 127.6(10) . . ? 
B1 O2 Rb1 129.1(7) . 2_564 ? 
B2 O2 Rb1 97.3(7) . 2_564 ? 
B1 O2 Rb1 114.6(7) . . ? 
B2 O2 Rb1 97.2(7) . . ? 
Rb1 O2 Rb1 75.8(2) 2_564 . ? 
B1 O3 Sb1 126.1(7) . 4 ? 
B1 O3 Rb1 101.7(7) . 4 ? 
Sb1 O3 Rb1 131.8(4) 4 4 ? 
B1 O3 Rb1 84.3(6) . 3_545 ? 
Sb1 O3 Rb1 108.5(4) 4 3_545 ? 
Rb1 O3 Rb1 79.7(2) 4 3_545 ? 
B2 O4 Sb1 128.4(7) . 4 ? 
B2 O4 Rb1 109.9(7) . 3 ? 
Sb1 O4 Rb1 111.8(4) 4 3 ? 
B2 O4 Rb1 118.7(7) . 4_565 ? 
Sb1 O4 Rb1 100.0(3) 4 4_565 ? 
Rb1 O4 Rb1 75.74(18) 3 4_565 ? 
B2 O5 Sb1 146.1(7) . 1_565 ? 
B2 O5 Rb1 96.8(7) . 2_564 ? 
Sb1 O5 Rb1 111.1(3) 1_565 2_564 ? 
B2 O5 Rb1 82.3(7) . . ? 
Sb1 O5 Rb1 89.3(3) 1_565 . ? 
Rb1 O5 Rb1 69.77(16) 2_564 . ? 
B2 O5 Rb1 81.7(7) . 3 ? 
Sb1 O5 Rb1 92.1(3) 1_565 3 ? 
Rb1 O5 Rb1 133.6(3) 2_564 3 ? 
Rb1 O5 Rb1 153.1(2) . 3 ? 
Sb1 O6 Sb1 145.5(4) . 2 ? 
Sb1 O6 Rb1 103.3(3) . 1_545 ? 
Sb1 O6 Rb1 109.0(3) 2 1_545 ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              28.27 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.486 
_refine_diff_density_min   -1.991 
_refine_diff_density_rms    0.301 
