 
data_R_423K 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'Bi Br6 H O Rb, 2(C4 H9 N),H O' 
_chemical_formula_sum 
 'C8 H20 Bi Br6 N2 O2 Rb' 
_chemical_formula_weight          950.11 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.2901   2.4595 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 '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' 
 
_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'P 21' 
_symmetry_space_group_name_HALL   'P 2yb' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    8.8725(14) 
_cell_length_b                    14.4071(17) 
_cell_length_c                    9.6558(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  113.403(18) 
_cell_angle_gamma                 90.00 
_cell_volume                      1132.7(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     423(2) 
_cell_measurement_reflns_used     1780 
_cell_measurement_theta_min       2.50 
_cell_measurement_theta_max       24.990 
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'light yellow' 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.200 
_exptl_crystal_size_min           0.200 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.786 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              856 
_exptl_absorpt_coefficient_mu     20.501 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.023 
_exptl_absorpt_correction_T_max   0.017 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       423(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   'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method        'ω scans'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             9415 
_diffrn_reflns_av_R_equivalents   0.1460 
_diffrn_reflns_av_sigmaI/netI     0.2370 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          2.50 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              3814 
_reflns_number_gt                 1780 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_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)+(0.1500P)²+3.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.15(4) 
_refine_ls_number_reflns          3814 
_refine_ls_number_parameters      144 
_refine_ls_number_restraints      167 
_refine_ls_R_factor_all           0.2858 
_refine_ls_R_factor_gt            0.2127 
_refine_ls_wR_factor_ref          0.4898 
_refine_ls_wR_factor_gt           0.4561 
_refine_ls_goodness_of_fit_ref    1.120 
_refine_ls_restrained_S_all       1.114 
_refine_ls_shift/su_max           0.030 
_refine_ls_shift/su_mean          0.003 
 
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 
Bi1 Bi 1.16193(14) 0.59740(16) 1.31175(12) 0.0698(3) Uani 1 1 d U . . 
Br1 Br 1.0193(6) 0.7077(4) 1.0460(5) 0.1113(7) Uani 1 1 d U . . 
Br2 Br 0.8846(6) 0.4795(4) 1.2075(5) 0.1113(7) Uani 1 1 d U . . 
Br3 Br 1.2958(5) 0.4861(4) 1.5768(5) 0.1171(16) Uani 1 1 d U . . 
Br4 Br 1.4497(6) 0.7125(4) 1.4014(5) 0.1113(7) Uani 1 1 d U . . 
Br5 Br 1.0066(6) 0.7129(4) 1.4647(5) 0.1113(7) Uani 1 1 d U . . 
Br6 Br 1.3167(5) 0.4843(4) 1.1725(5) 0.1113(7) Uani 1 1 d U . . 
C1 C 0.60496(15) 0.74598(7) 1.15023(17) 0.168(5) Uani 1 1 d DU . . 
H1B H 0.6909 0.7898 1.1578 0.201 Uiso 1 1 calc R . . 
H1C H 0.6054 0.7373 1.2500 0.201 Uiso 1 1 calc R . . 
C2 C 0.44125(19) 0.78223(10) 1.04421(14) 0.172(3) Uani 1 1 d DU . . 
H2B H 0.4508 0.8463 1.0177 0.207 Uiso 1 1 calc R . . 
H2C H 0.3625 0.7792 1.0907 0.207 Uiso 1 1 calc R . . 
C3 C 0.38725(12) 0.72181(6) 0.90651(11) 0.160(3) Uani 1 1 d DU . . 
H3A H 0.2685 0.7142 0.8509 0.192 Uiso 1 1 calc R . . 
C4 C 0.48681(17) 0.63443(7) 0.95241(17) 0.1653(18) Uani 1 1 d DU . . 
H4A H 0.4233 0.5856 0.9729 0.198 Uiso 1 1 calc R . . 
H4B H 0.5189 0.6138 0.8724 0.198 Uiso 1 1 calc R . . 
C5 C 0.74923(14) 0.4767(3) 0.71489(10) 0.159(3) Uani 1 1 d DU . . 
H5A H 0.6598 0.4376 0.7139 0.191 Uiso 1 1 calc R . . 
H5B H 0.7261 0.5403 0.7327 0.191 Uiso 1 1 calc R . . 
C6 C 0.76884(11) 0.46902(7) 0.56802(12) 0.162(3) Uani 1 1 d DU . . 
H6A H 0.6890 0.4325 0.4860 0.194 Uiso 1 1 calc R . . 
C7 C 0.94867(12) 0.45466(17) 0.60764(12) 0.1653(18) Uani 1 1 d DU . . 
H7A H 0.9729 0.3903 0.5952 0.198 Uiso 1 1 calc R . . 
H7B H 0.9879 0.4937 0.5471 0.198 Uiso 1 1 calc R . . 
C8 C 0.90881(12) 0.44524(17) 0.83495(15) 0.158(5) Uani 1 1 d DU . . 
H8A H 0.9286 0.4729 0.9322 0.190 Uiso 1 1 calc R . . 
H8B H 0.9154 0.3782 0.8443 0.190 Uiso 1 1 calc R . . 
N1 N 0.6339(2) 0.65630(9) 1.09011(19) 0.166(5) Uani 1 1 d DU . . 
H1A H 0.6513 0.6113 1.1593 0.199 Uiso 1 1 calc R . . 
H1D H 0.7230 0.6603 1.0678 0.199 Uiso 1 1 calc R . . 
N2 N 1.02043(19) 0.4826(2) 0.76833(12) 0.161(4) Uani 1 1 d DU . . 
H2A H 1.1219 0.4588 0.8152 0.194 Uiso 1 1 calc R . . 
H2E H 1.0267 0.5448 0.7768 0.194 Uiso 1 1 calc R . . 
O1 O 0.50045(12) 0.76314(18) 0.80006(16) 0.1653(18) Uani 1 1 d DU . . 
O2 O 0.7823(5) 0.59211(7) 0.5431(8) 0.1653(18) Uani 1 1 d DU . . 
H2D H 0.6917 0.6158 0.5216 0.248 Uiso 1 1 calc R . . 
Rb1 Rb 0.8018(6) 0.7890(3) 0.6878(4) 0.1128(18) Uani 1 1 d U . . 
H1E H 0.59661(18) 0.7587(12) 0.8595(5) 0.7(9) Uiso 1 1 d 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 
Bi1 Br6 2.795(5) . ? 
Bi1 Br2 2.825(5) . ? 
Bi1 Br3 2.849(5) . ? 
Bi1 Br1 2.851(5) . ? 
Bi1 Br4 2.875(5) . ? 
Bi1 Br5 2.910(6) . ? 
Bi1 Rb1 4.455(5) 2_747 ? 
Br1 Rb1 3.429(6) . ? 
Br2 Rb1 3.750(7) 2_747 ? 
Br3 Rb1 3.685(7) 2_747 ? 
Br4 Rb1 3.429(6) 1_656 ? 
Br5 Rb1 3.500(8) 1_556 ? 
Br6 Rb1 3.460(7) 2_747 ? 
C1 N1 1.4801(15) . ? 
C1 C2 1.4997(14) . ? 
C1 H1B 0.9700 . ? 
C1 H1C 0.9700 . ? 
C2 C3 1.4997(13) . ? 
C2 H2B 0.9700 . ? 
C2 H2C 0.9700 . ? 
C3 C4 1.5002(13) . ? 
C3 O1 1.7999(15) . ? 
C3 H3A 0.9800 . ? 
C4 N1 1.4806(15) . ? 
C4 H4A 0.9700 . ? 
C4 H4B 0.9700 . ? 
C5 C6 1.4999(14) . ? 
C5 C8 1.5000(15) . ? 
C5 H5A 0.9700 . ? 
C5 H5B 0.9700 . ? 
C6 C7 1.5001(13) . ? 
C6 O2 1.8000(16) . ? 
C6 H6A 0.9800 . ? 
C7 N2 1.4800(15) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 N2 1.4800(17) . ? 
C8 H8A 0.9700 . ? 
C8 H8B 0.9700 . ? 
N1 H1A 0.9000 . ? 
N1 H1D 0.9000 . ? 
N2 H2A 0.9000 . ? 
N2 H2E 0.9000 . ? 
O1 H1E 0.8200(17) . ? 
O1 H1E 0.8200(17) . ? 
O2 H2D 0.8200 . ? 
Rb1 Br4 3.429(6) 1_454 ? 
Rb1 Br6 3.460(7) 2_757 ? 
Rb1 Br5 3.500(8) 1_554 ? 
Rb1 Br3 3.685(7) 2_757 ? 
Rb1 Br2 3.750(7) 2_757 ? 
Rb1 Bi1 4.455(5) 2_757 ? 
Rb1 H1E 2.942(7) . ? 
 
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 
Br6 Bi1 Br2 90.17(16) . . ? 
Br6 Bi1 Br3 89.70(15) . . ? 
Br2 Bi1 Br3 88.56(14) . . ? 
Br6 Bi1 Br1 91.09(15) . . ? 
Br2 Bi1 Br1 90.11(14) . . ? 
Br3 Bi1 Br1 178.46(16) . . ? 
Br6 Bi1 Br4 86.20(15) . . ? 
Br2 Bi1 Br4 176.07(16) . . ? 
Br3 Bi1 Br4 92.92(14) . . ? 
Br1 Bi1 Br4 88.45(15) . . ? 
Br6 Bi1 Br5 178.40(13) . . ? 
Br2 Bi1 Br5 90.21(15) . . ? 
Br3 Bi1 Br5 88.76(15) . . ? 
Br1 Bi1 Br5 90.46(15) . . ? 
Br4 Bi1 Br5 93.46(16) . . ? 
Br6 Bi1 Rb1 50.96(13) . 2_747 ? 
Br2 Bi1 Rb1 56.85(13) . 2_747 ? 
Br3 Bi1 Rb1 55.49(12) . 2_747 ? 
Br1 Bi1 Rb1 124.24(12) . 2_747 ? 
Br4 Bi1 Rb1 121.34(13) . 2_747 ? 
Br5 Bi1 Rb1 128.20(14) . 2_747 ? 
Bi1 Br1 Rb1 165.7(2) . . ? 
Bi1 Br2 Rb1 84.04(15) . 2_747 ? 
Bi1 Br3 Rb1 84.94(13) . 2_747 ? 
Bi1 Br4 Rb1 147.5(2) . 1_656 ? 
Bi1 Br5 Rb1 163.3(2) . 1_556 ? 
Bi1 Br6 Rb1 90.18(17) . 2_747 ? 
N1 C1 C2 107.95(11) . . ? 
N1 C1 H1B 110.1 . . ? 
C2 C1 H1B 110.1 . . ? 
N1 C1 H1C 110.1 . . ? 
C2 C1 H1C 110.1 . . ? 
H1B C1 H1C 108.4 . . ? 
C1 C2 C3 106.55(11) . . ? 
C1 C2 H2B 110.4 . . ? 
C3 C2 H2B 110.4 . . ? 
C1 C2 H2C 110.4 . . ? 
C3 C2 H2C 110.4 . . ? 
H2B C2 H2C 108.6 . . ? 
C2 C3 C4 106.37(9) . . ? 
C2 C3 O1 105.07(12) . . ? 
C4 C3 O1 92.84(12) . . ? 
C2 C3 H3A 116.5 . . ? 
C4 C3 H3A 116.5 . . ? 
O1 C3 H3A 116.5 . . ? 
N1 C4 C3 106.99(9) . . ? 
N1 C4 H4A 110.3 . . ? 
C3 C4 H4A 110.3 . . ? 
N1 C4 H4B 110.3 . . ? 
C3 C4 H4B 110.3 . . ? 
H4A C4 H4B 108.6 . . ? 
C6 C5 C8 106.27(12) . . ? 
C6 C5 H5A 110.5 . . ? 
C8 C5 H5A 110.5 . . ? 
C6 C5 H5B 110.5 . . ? 
C8 C5 H5B 110.5 . . ? 
H5A C5 H5B 108.7 . . ? 
C5 C6 C7 106.27(9) . . ? 
C5 C6 O2 95.3(3) . . ? 
C7 C6 O2 92.85(16) . . ? 
C5 C6 H6A 119.1 . . ? 
C7 C6 H6A 119.1 . . ? 
O2 C6 H6A 119.1 . . ? 
N2 C7 C6 101.59(11) . . ? 
N2 C7 H7A 111.5 . . ? 
C6 C7 H7A 111.5 . . ? 
N2 C7 H7B 111.5 . . ? 
C6 C7 H7B 111.5 . . ? 
H7A C7 H7B 109.3 . . ? 
N2 C8 C5 98.24(13) . . ? 
N2 C8 H8A 112.1 . . ? 
C5 C8 H8A 112.1 . . ? 
N2 C8 H8B 112.1 . . ? 
C5 C8 H8B 112.1 . . ? 
H8A C8 H8B 109.8 . . ? 
C1 N1 C4 108.04(11) . . ? 
C1 N1 H1A 110.1 . . ? 
C4 N1 H1A 110.1 . . ? 
C1 N1 H1D 110.1 . . ? 
C4 N1 H1D 110.1 . . ? 
H1A N1 H1D 108.4 . . ? 
C8 N2 C7 105.86(14) . . ? 
C8 N2 H2A 110.6 . . ? 
C7 N2 H2A 110.6 . . ? 
C8 N2 H2E 110.6 . . ? 
C7 N2 H2E 110.6 . . ? 
H2A N2 H2E 108.7 . . ? 
H1E O1 C3 103.6(5) . . ? 
H1E O1 H1E 0(2) . . ? 
C3 O1 H1E 103.6(5) . . ? 
C6 O2 H2D 109.5 . . ? 
Br1 Rb1 Br4 132.2(2) . 1_454 ? 
Br1 Rb1 Br6 91.22(15) . 2_757 ? 
Br4 Rb1 Br6 104.77(17) 1_454 2_757 ? 
Br1 Rb1 Br5 106.97(18) . 1_554 ? 
Br4 Rb1 Br5 86.13(15) 1_454 1_554 ? 
Br6 Rb1 Br5 143.8(2) 2_757 1_554 ? 
Br1 Rb1 Br3 147.74(18) . 2_757 ? 
Br4 Rb1 Br3 78.49(13) 1_454 2_757 ? 
Br6 Rb1 Br3 67.63(14) 2_757 2_757 ? 
Br5 Rb1 Br3 81.45(15) 1_554 2_757 ? 
Br1 Rb1 Br2 85.31(14) . 2_757 ? 
Br4 Rb1 Br2 142.49(18) 1_454 2_757 ? 
Br6 Rb1 Br2 66.88(15) 2_757 2_757 ? 
Br5 Rb1 Br2 83.36(17) 1_554 2_757 ? 
Br3 Rb1 Br2 64.39(13) 2_757 2_757 ? 
Br1 Rb1 Bi1 109.17(14) . 2_757 ? 
Br4 Rb1 Bi1 111.31(14) 1_454 2_757 ? 
Br6 Rb1 Bi1 38.87(10) 2_757 2_757 ? 
Br5 Rb1 Bi1 104.96(15) 1_554 2_757 ? 
Br3 Rb1 Bi1 39.57(9) 2_757 2_757 ? 
Br2 Rb1 Bi1 39.11(9) 2_757 2_757 ? 
Br1 Rb1 H1E 66.87(16) . . ? 
Br4 Rb1 H1E 80.6(2) 1_454 . ? 
Br6 Rb1 H1E 63.2(4) 2_757 . ? 
Br5 Rb1 H1E 152.8(4) 1_554 . ? 
Br3 Rb1 H1E 118.5(3) 2_757 . ? 
Br2 Rb1 H1E 121.0(3) 2_757 . ? 
Bi1 Rb1 H1E 102.0(4) 2_757 . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
Br6 Bi1 Br1 Rb1 61.7(9) . . . . ? 
Br2 Bi1 Br1 Rb1 -28.5(9) . . . . ? 
Br3 Bi1 Br1 Rb1 -59(7) . . . . ? 
Br4 Bi1 Br1 Rb1 147.9(9) . . . . ? 
Br5 Bi1 Br1 Rb1 -118.7(9) . . . . ? 
Rb1 Bi1 Br1 Rb1 20.2(10) 2_747 . . . ? 
Br6 Bi1 Br2 Rb1 41.03(13) . . . 2_747 ? 
Br3 Bi1 Br2 Rb1 -48.66(15) . . . 2_747 ? 
Br1 Bi1 Br2 Rb1 132.12(15) . . . 2_747 ? 
Br4 Bi1 Br2 Rb1 64(2) . . . 2_747 ? 
Br5 Bi1 Br2 Rb1 -137.42(13) . . . 2_747 ? 
Br6 Bi1 Br3 Rb1 -40.47(15) . . . 2_747 ? 
Br2 Bi1 Br3 Rb1 49.71(16) . . . 2_747 ? 
Br1 Bi1 Br3 Rb1 80(6) . . . 2_747 ? 
Br4 Bi1 Br3 Rb1 -126.65(16) . . . 2_747 ? 
Br5 Bi1 Br3 Rb1 139.96(15) . . . 2_747 ? 
Br6 Bi1 Br4 Rb1 -108.1(4) . . . 1_656 ? 
Br2 Bi1 Br4 Rb1 -131(2) . . . 1_656 ? 
Br3 Bi1 Br4 Rb1 -18.6(4) . . . 1_656 ? 
Br1 Bi1 Br4 Rb1 160.7(4) . . . 1_656 ? 
Br5 Bi1 Br4 Rb1 70.3(4) . . . 1_656 ? 
Rb1 Bi1 Br4 Rb1 -69.4(4) 2_747 . . 1_656 ? 
Br6 Bi1 Br5 Rb1 -55(6) . . . 1_556 ? 
Br2 Bi1 Br5 Rb1 49.3(6) . . . 1_556 ? 
Br3 Bi1 Br5 Rb1 -39.3(6) . . . 1_556 ? 
Br1 Bi1 Br5 Rb1 139.4(6) . . . 1_556 ? 
Br4 Bi1 Br5 Rb1 -132.1(6) . . . 1_556 ? 
Rb1 Bi1 Br5 Rb1 3.2(6) 2_747 . . 1_556 ? 
Br2 Bi1 Br6 Rb1 -45.05(13) . . . 2_747 ? 
Br3 Bi1 Br6 Rb1 43.52(14) . . . 2_747 ? 
Br1 Bi1 Br6 Rb1 -135.16(14) . . . 2_747 ? 
Br4 Bi1 Br6 Rb1 136.47(13) . . . 2_747 ? 
Br5 Bi1 Br6 Rb1 59(6) . . . 2_747 ? 
N1 C1 C2 C3 -10.01(19) . . . . ? 
C1 C2 C3 C4 18.71(17) . . . . ? 
C1 C2 C3 O1 -78.92(14) . . . . ? 
C2 C3 C4 N1 -20.51(18) . . . . ? 
O1 C3 C4 N1 86.11(15) . . . . ? 
C8 C5 C6 C7 -12.7(3) . . . . ? 
C8 C5 C6 O2 -107.2(2) . . . . ? 
C5 C6 C7 N2 -15.9(2) . . . . ? 
O2 C6 C7 N2 80.5(3) . . . . ? 
C6 C5 C8 N2 35.5(3) . . . . ? 
C2 C1 N1 C4 -2.7(2) . . . . ? 
C3 C4 N1 C1 14.4(2) . . . . ? 
C5 C8 N2 C7 -47.1(2) . . . . ? 
C6 C7 N2 C8 40.0(2) . . . . ? 
C2 C3 O1 H1E 56.8(12) . . . . ? 
C4 C3 O1 H1E -51.0(12) . . . . ? 
Bi1 Br1 Rb1 Br4 24.3(11) . . . 1_454 ? 
Bi1 Br1 Rb1 Br6 135.6(9) . . . 2_757 ? 
Bi1 Br1 Rb1 Br5 -76.1(9) . . . 1_554 ? 
Bi1 Br1 Rb1 Br3 -177.2(7) . . . 2_757 ? 
Bi1 Br1 Rb1 Br2 -157.7(9) . . . 2_757 ? 
Bi1 Br1 Rb1 Bi1 170.8(8) . . . 2_757 ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              24.99 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    7.186 
_refine_diff_density_min   -3.117 
_refine_diff_density_rms    0.687 

# start Validation Reply Form

_vrf_PLAT082_R_423K
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PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: The  single-crystal X-ray diffractions become very poor
at high temperature of 423 K.
;
_vrf_PLAT084_R_423K
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PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: The  single-crystal X-ray diffractions become very poor 
at high temperature of 423 K.  High R1 value results in the high wR2 value.
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# end Validation Reply Form