# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_csnbbrs
_database_code_depnum_ccdc_archive 'CCDC 2048757'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br7 Nb3 S, (Cs)'
_chemical_formula_sum            'Br7 Cs Nb3 S'
_chemical_formula_weight         1003.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cs1Nb3Br7S1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8515(2)
_cell_length_b                   18.7974(4)
_cell_length_c                   7.05440(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.203(2)
_cell_angle_gamma                90
_cell_volume                     1292.99(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24498
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.7720
_cell_measurement_theta_min      4.4850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    69.442
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.65a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 12 0 0.0113
-2 1 2 0.3326
1 12 0 0.0088
-1 -12 0 0.0112
-1 -12 0 0.0120
4 -1 -4 0.3919
6 -6 0 0.0096
-1 -1 0 0.0080
1 1 0 0.0071
-1 5 0 0.0113
1 -5 0 0.0132
-1 1 0 0.0052

_exptl_crystal_size_max          0.849
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.015
_exptl_crystal_size_rad          0.029
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.6445 12.1367 -0.0382 0.1369 0.5768 -0.8053
-1.9942 0.9857 2.0028 -0.1396 -0.3541 -0.3410
0.7083 12.1234 -0.1140 0.1437 0.5899 -0.7946
-0.8477 -12.0852 0.2287 -0.1494 -0.6137 0.7752
-0.7083 -12.1234 0.1140 -0.1437 -0.5899 0.7946
3.9860 -0.9720 -4.0054 0.2955 0.7493 0.6130
5.6009 -5.7558 -0.1116 -0.6507 0.3974 0.6471
-0.9978 -1.0086 0.0028 0.0861 -0.1534 0.0265
0.9978 1.0086 -0.0028 -0.0861 0.1534 -0.0265
-1.0118 4.9884 0.0043 0.1843 0.0927 -0.3876
1.0118 -4.9884 -0.0043 -0.1843 -0.0927 0.3876
-1.0025 0.9904 0.0033 0.1188 -0.0713 -0.1115

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            36170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.535
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  30.00   0.50    0.53    --  -43.77  44.00 145.00   68
  2  ω   -118.00 -34.00   0.50    0.53    --  -43.77 -44.00  -5.00  168
  3  ω    -38.00  -9.00   0.50    0.53    --  -43.77  44.00 145.00   58
  4  ω    -15.00  10.00   0.50    0.53    --   43.77 -44.00  -5.00   50
  5  ω   -142.00-116.00   0.50    2.11    --  -96.00 -44.00  -5.00   52
  6  ω    -49.00 -22.00   0.50    2.11    --  -96.00  44.00 145.00   54
  7  ω    140.00 168.00   0.50    2.11    --  117.50  44.00 145.00   56
  8  ω    -60.00 -26.00   0.50    0.53    --  -43.77 140.00-150.00   68
  9  ω     55.00  81.00   0.50    0.53    --   43.77  44.00 145.00   52
 10  ω     45.00  98.00   0.50    0.53    --   43.77-140.00 -90.00  106
 11  ω     46.00  86.00   0.50    0.53    --   43.77-140.00-180.00   80
 12  ω     46.00  99.00   0.50    0.53    --   43.77-140.00  30.00  106
 13  ω    -68.00 -42.00   0.50    2.11    --  -96.00  61.00 120.00   52
 14  ω    -50.00 -24.00   0.50    2.11    --  -96.00  61.00 -30.00   52
 15  ω     46.00  71.00   0.50    2.11    --  117.50 -61.00 -60.00   50
 16  ω     45.00  97.00   0.50    2.11    --  117.50 -77.00  30.00  104
 17  ω     45.00  76.00   0.50    2.11    --  117.50 -94.00  30.00   62
 18  ω     45.00  71.00   0.50    2.11    --  117.50 -61.00  90.00   52
 19  ω    134.00 161.00   0.50    2.11    --  117.50  77.00  60.00   54
 20  ω    117.00 151.00   0.50    2.11    --  117.50 125.00 -60.00   68
 21  ω    140.00 165.00   0.50    2.11    --  117.50  77.00 150.00   50
 22  ω    113.00 139.00   0.50    2.11    --  117.50  30.00-120.00   52
 23  ω     45.00  71.00   0.50    2.11    --  117.50 -61.00 150.00   52
 24  ω     50.00 105.00   0.50    2.11    --  117.50 -77.00  90.00  110
 25  ω    121.00 170.00   0.50    2.11    --  117.50  15.00  90.00   98
 26  ω    115.00 140.00   0.50    2.11    --  117.50  30.00-150.00   50
 27  ω    115.00 169.00   0.50    2.11    --  117.50  61.00 120.00  108
 28  ω    140.00 175.00   0.50    2.11    --  117.50  15.00  30.00   70
 29  ω     47.00  74.00   0.50    2.11    --  117.50 -94.00  90.00   54
 30  ω     46.00  89.00   0.50    2.11    --  117.50-125.00 -90.00   86
 31  ω    109.00 145.00   0.50    2.11    --  117.50  61.00-120.00   72
 32  ω     45.00  71.00   0.50    2.11    --  117.50 -94.00 -60.00   52
 33  ω     66.00  92.00   0.50    2.11    --  117.50-125.00  90.00   52
 34  ω     45.00  70.00   0.50    2.11    --  117.50 -61.00 -30.00   50
 35  ω     78.00 103.00   0.50    2.11    --  117.50 -77.00-180.00   50
 36  ω     45.00  72.00   0.50    2.11    --  117.50 -94.00-150.00   54
 37  ω    136.00 165.00   0.50    2.11    --  117.50 105.00  45.59   58
 38  ω     57.00  83.00   0.50    2.11    --  117.50-125.00 150.00   52
 39  ω     65.00  90.00   0.50    2.11    --  117.50-125.00 120.00   50
 40  ω     67.00  93.00   0.50    2.11    --  117.50-125.00 -60.00   52
 41  ω     46.00 106.00   0.50    2.11    --  117.50 -77.00 -90.00  120
 42  ω    144.00 176.00   0.50    2.11    --  117.50  61.00  90.00   64
 43  ω    138.00 175.00   0.50    2.11    --  117.50  15.00  60.00   74
 44  ω    138.00 172.00   0.50    2.11    --  117.50  15.00 120.00   68
 45  ω    118.00 145.00   0.50    2.11    --  117.50  45.00 -60.00   54
 46  ω     51.00  76.00   0.50    2.11    --  117.50 -94.00 -90.00   50
 47  ω     45.00  70.00   0.50    2.11    --  117.50 -61.00-150.00   50
 48  ω    -63.00   4.00   0.50    0.53    --  -43.77  77.00 120.00  134
 49  ω   -100.00 -35.00   0.50    0.53    --  -43.77 -37.00-150.00  130
 50  ω   -121.00 -69.00   0.50    0.53    --  -43.77 -19.00 150.00  104
 51  ω    -79.00 -36.00   0.50    0.53    --  -43.77 -37.00  30.00   86
 52  ω    -66.00 -35.00   0.50    0.53    --  -43.77 -19.00 150.00   62
 53  ω    -84.00 -42.00   0.50    0.53    --  -43.77 -37.00 -90.00   84
 54  ω    -82.00 -39.00   0.50    0.53    --  -43.77 -19.00  60.00   86
 55  ω     31.00  56.00   0.50    0.53    --   43.77  59.00   6.38   50
 56  ω     31.00  57.00   0.50    0.53    --   43.77  59.00-117.14   52
 57  ω     30.00  55.00   0.50    0.53    --   43.77  60.00-158.90   50
 58  ω     31.00  58.00   0.50    0.53    --   43.77  59.00 125.80   54
 59  ω     31.00  56.00   0.50    0.53    --   43.77  59.00-176.54   50
 60  ω     32.00  57.00   0.50    0.53    --   43.77  55.00 176.26   50
 61  ω     30.00  55.00   0.50    0.53    --   43.77  60.00-136.33   50
 62  ω     30.00  55.00   0.50    0.53    --   43.77  60.00 -31.14   50
 63  ω     31.00  56.00   0.50    0.53    --   43.77  59.00 148.34   50
 64  ω     31.00  56.00   0.50    0.53    --   43.77  59.00  60.34   50
 65  ω     46.00  90.00   0.50    0.53    --   43.77-140.00 -60.00   88
 66  ω     31.00  56.00   0.50    0.53    --   43.77  57.00  87.15   50
 67  ω     31.00  56.00   0.50    0.53    --   43.77  60.00 -69.91   50
 68  ω     30.00  55.00   0.50    0.53    --   43.77  60.00 110.37   50
 69  ω     30.00  56.00   0.50    0.53    --   43.77  60.00 -93.46   52
 70  ω     30.00  56.00   0.50    0.53    --   43.77  60.00  32.24   52
 71  ω     31.00  58.00   0.50    0.53    --   43.77  57.00  -5.35   54
 72  ω   -111.00 -86.00   0.50    2.11    --  -96.00 -45.00 -30.00   50
 73  ω   -111.00 -85.00   0.50    2.11    --  -96.00 -58.00-137.52   52
 74  ω   -111.00 -85.00   0.50    2.11    --  -96.00 -50.00-154.77   52
 75  ω   -109.00 -83.00   0.50    2.11    --  -96.00 -57.00 124.77   52
 76  ω   -110.00 -84.00   0.50    2.11    --  -96.00 -58.00-153.31   52
 77  ω   -110.00 -84.00   0.50    2.11    --  -96.00 -59.00 113.92   52
 78  ω   -113.00 -87.00   0.50    2.11    --  -96.00 -48.00-129.15   52
 79  ω   -111.00 -85.00   0.50    2.11    --  -96.00 -59.00 -47.08   52
 80  ω   -112.00 -86.00   0.50    2.11    --  -96.00 -56.00  -6.02   52
 81  ω   -110.00 -83.00   0.50    2.11    --  -96.00 -57.00 -89.74   54
 82  ω   -111.00 -85.00   0.50    2.11    --  -96.00 -59.00  15.94   52
 83  ω   -112.00 -86.00   0.50    2.11    --  -96.00 -54.00  -1.37   52
 84  ω   -110.00 -84.00   0.50    2.11    --  -96.00 -59.00 160.10   52
 85  ω   -110.00 -83.00   0.50    2.11    --  -96.00 -57.00 -32.49   54
 86  ω   -109.00 -84.00   0.50    2.11    --  -96.00 -55.00  90.87   50
 87  ω   -112.00 -85.00   0.50    2.11    --  -96.00 -52.00  69.19   54
 88  ω   -110.00 -84.00   0.50    2.11    --  -96.00 -58.00 144.02   52
 89  ω   -121.00 -84.00   0.50    2.11    --  -96.00 -58.00 133.82   74
 90  ω   -111.00 -85.00   0.50    2.11    --  -96.00 -58.00 -23.95   52
 91  ω   -111.00 -85.00   0.50    2.11    --  -96.00 -49.00 150.93   52
 92  ω   -119.00 -84.00   0.50    2.11    --  -96.00 -54.00  31.81   70
 93  ω   -110.00 -84.00   0.50    2.11    --  -96.00 -59.00  53.96   52
 94  ω   -157.00-131.00   0.50    2.11    --  -96.00 -55.00  90.87   52
 95  ω   -110.00 -84.00   0.50    2.11    --  -96.00 -58.00  88.04   52
 96  ω   -112.00 -86.00   0.50    2.11    --  -96.00 -59.00 -39.20   52
 97  ω   -109.00 -83.00   0.50    2.11    --  -96.00 -57.00  53.89   52
 98  ω   -117.00 -86.00   0.50    2.11    --  -96.00 -51.00 146.36   62
 99  ω   -136.00-111.00   0.50    2.11    --  -96.00 -59.00  53.96   50
100  ω   -112.00 -86.00   0.50    2.11    --  -96.00 -52.00-175.96   52
101  ω   -109.00 -84.00   0.50    2.11    --  -96.00 -59.00 -62.24   50
102  ω   -109.00 -83.00   0.50    2.11    --  -96.00 -57.00 -75.30   52
103  ω   -150.00-124.00   0.50    2.11    --  -96.00 -52.00-170.17   52
104  ω   -109.00 -83.00   0.50    2.11    --  -96.00 -57.00  27.89   52
105  ω   -109.00 -83.00   0.50    2.11    --  -96.00 -57.00 169.94   52
106  ω   -119.00 -87.00   0.50    2.11    --  -96.00 -61.00  30.00   64
107  ω   -110.00 -85.00   0.50    2.11    --  -96.00 -52.00-170.17   50
108  ω   -161.00-135.00   0.50    2.11    --  -96.00 -55.00-110.89   52
109  ω   -114.00 -88.00   0.50    2.11    --  -96.00 -58.00 102.67   52
110  ω   -112.00 -86.00   0.50    2.11    --  -96.00 -51.00 169.33   52
111  ω   -110.00 -84.00   0.50    2.11    --  -96.00 -57.00-127.91   52
112  ω   -111.00 -84.00   0.50    2.11    --  -96.00 -55.00-110.89   54
113  ω   -111.00 -85.00   0.50    2.11    --  -96.00 -60.00 -52.84   52
114  ω    116.00 142.00   0.50    2.11    --  117.50  30.00  90.00   52
115  ω    140.00 166.00   0.50    2.11    --  117.50  61.00   0.00   52
116  ω     71.00  97.00   0.50    2.11    --  117.50 -94.00  30.00   52
117  ω    112.00 139.00   0.50    2.11    --  117.50  61.00   0.00   54
118  ω    146.00 172.00   0.50    2.11    --  117.50  30.00 -60.00   52
119  ω    135.00 172.00   0.50    2.11    --  117.50  77.00-120.00   74
120  ω    131.00 157.00   0.50    2.11    --  117.50 125.00  90.00   52
121  ω    152.00 178.00   0.50    2.11    --  117.50  61.00 -60.00   52
122  ω     47.00  95.00   0.50    2.11    --  117.50 -77.00-120.00   96
123  ω    112.00 140.00   0.50    2.11    --  117.50  61.00 -60.00   56
124  ω     45.00  87.00   0.50    2.11    --  117.50-125.00  60.00   84
125  ω     71.00  97.00   0.50    2.11    --  117.50 -94.00  90.00   52
126  ω    144.00 169.00   0.50    2.11    --  117.50  45.00-180.00   50
127  ω    109.00 141.00   0.50    2.11    --  117.50  45.00-180.00   64
128  ω     73.00  99.00   0.50    2.11    --  117.50 -94.00 150.00   52
129  ω     73.00  99.00   0.50    2.11    --  117.50 -94.00-150.00   52
130  ω    131.00 158.00   0.50    2.11    --  117.50  77.00-180.00   54
131  ω    136.00 162.00   0.50    2.11    --  117.50  77.00-150.00   52
132  ω     45.00  70.00   0.50    2.11    --  117.50 -61.00 120.00   50
133  ω    109.00 135.00   0.50    2.11    --  117.50  61.00 120.00   52
134  ω     87.00 113.00   0.50    2.11    --  117.50 -80.00  69.92   52
135  ω    110.00 141.00   0.50    2.11    --  117.50  45.00 150.00   62
136  ω    143.00 169.00   0.50    2.11    --  117.50  45.00   0.00   52
137  ω    110.00 136.00   0.50    2.11    --  117.50  45.00   0.00   52
138  ω    110.00 139.00   0.50    2.11    --  117.50  45.00-150.00   58
139  ω    153.00 178.00   0.50    2.11    --  117.50  61.00  30.00   50
140  ω    114.00 139.00   0.50    2.11    --  117.50  61.00  30.00   50
141  ω     49.00  75.00   0.50    2.11    --  117.50 -80.00  69.92   52
142  ω    110.00 138.00   0.50    2.11    --  117.50  45.00 -90.00   56
143  ω     45.00  70.00   0.50    2.11    --  117.50 -68.00 132.82   50
144  ω    140.00 175.00   0.50    2.11    --  117.50  15.00-150.00   70
145  ω     73.00  99.00   0.50    2.11    --  117.50 -94.00-180.00   52
146  ω     95.00 122.00   0.50    2.11    --  117.50 -80.00 -63.40   54
147  ω    116.00 145.00   0.50    2.11    --  117.50 125.00-150.00   58
148  ω     46.00  77.00   0.50    2.11    --  117.50 -80.00 -63.40   62
149  ω     51.00 102.00   0.50    2.11    --  117.50 -77.00   0.00  102
150  ω    151.00 177.00   0.50    2.11    --  117.50  65.00 -82.05   52
151  ω     72.00  98.00   0.50    2.11    --  117.50 -94.00 -60.00   52
152  ω     66.00  99.00   0.50    2.11    --  117.50 -94.00 -30.00   66
153  ω     57.00 116.00   0.50    2.11    --  117.50 -80.00-175.46  118
154  ω     46.00 101.00   0.50    2.11    --  117.50-125.00-150.00  110
155  ω    139.00 165.00   0.50    2.11    --  117.50  45.00  60.00   52
156  ω    153.00 178.00   0.50    2.11    --  117.50  41.00 118.02   50
157  ω    109.00 135.00   0.50    2.11    --  117.50  45.00  60.00   52
158  ω    110.00 136.00   0.50    2.11    --  117.50  41.00 118.02   52
159  ω    144.00 170.00   0.50    2.11    --  117.50  54.00  88.19   52
160  ω    111.00 164.00   0.50    2.11    --  117.50  45.00 -30.00  106
161  ω    123.00 152.00   0.50    2.11    --  117.50 125.00 -30.00   58
162  ω    108.00 135.00   0.50    2.11    --  117.50  54.00  88.19   54
163  ω    109.00 144.00   0.50    2.11    --  117.50  61.00 -30.00   70
164  ω    149.00 174.00   0.50    2.11    --  117.50  61.00 -30.00   50
165  ω    110.00 141.00   0.50    2.11    --  117.50  30.00 -60.00   62
166  ω    110.00 160.00   0.50    2.11    --  117.50  45.00-120.00  100
167  ω    144.00 174.00   0.50    2.11    --  117.50  61.00 -90.00   60
168  ω    110.00 136.00   0.50    2.11    --  117.50  61.00 -90.00   52
169  ω    130.00 175.00   0.50    2.11    --  117.50 125.00 120.00   90
170  ω     48.00  98.00   0.50    2.11    --  117.50 -94.00  60.00  100
171  ω    112.00 154.00   0.50    2.11    --  117.50  61.00 150.00   84
172  ω     72.00  98.00   0.50    2.11    --  117.50 -94.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1031331000
_diffrn_orient_matrix_UB_12      0.0161849000
_diffrn_orient_matrix_UB_13      -0.1803368000
_diffrn_orient_matrix_UB_21      0.1117111000
_diffrn_orient_matrix_UB_22      0.0413215000
_diffrn_orient_matrix_UB_23      -0.0859335000
_diffrn_orient_matrix_UB_31      0.0428287000
_diffrn_orient_matrix_UB_32      -0.0689257000
_diffrn_orient_matrix_UB_33      -0.0937000000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2222
_reflns_number_total             2314
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.65a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.65a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.65a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+7.2431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cs1 Cs -0.11356(4) 0.40812(2) 0.72854(5) 0.01648(12) Uani 1 1 d . . . . .
Nb1 Nb 0.16654(5) 0.33255(3) 0.28289(7) 0.01117(14) Uani 1 1 d . . . . .
Nb2 Nb 0.42526(5) 0.33072(2) 0.53918(7) 0.01106(14) Uani 1 1 d . . . . .
Nb3 Nb 0.42573(5) 0.33081(2) 0.13296(7) 0.01091(14) Uani 1 1 d . . . . .
Br1 Br 0.03076(6) 0.24981(3) 0.50536(9) 0.01277(16) Uani 1 1 d . . . . .
Br2 Br 0.64450(6) 0.25026(3) 0.12754(9) 0.01269(16) Uani 1 1 d . . . . .
Br3 Br 0.56235(6) 0.42001(3) 0.36369(9) 0.01318(15) Uani 1 1 d . . . . .
Br4 Br 0.23594(6) 0.42566(3) 0.04611(8) 0.01313(15) Uani 1 1 d . . . . .
Br5 Br 0.54160(6) 0.40439(3) -0.14051(9) 0.01276(15) Uani 1 1 d . . . . .
Br6 Br -0.07361(6) 0.40563(3) 0.23498(9) 0.01480(16) Uani 1 1 d . . . . .
Br7 Br 0.23307(6) 0.42438(3) 0.55065(8) 0.01319(15) Uani 1 1 d . . . . .
S1 S 0.32769(14) 0.23724(8) 0.3163(2) 0.0113(3) 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
Cs1 Br1 3.7224(7) 4_566 ?
Cs1 Br1 3.7409(7) . ?
Cs1 Br2 3.8168(7) 4_466 ?
Cs1 Br3 3.8110(7) 1_455 ?
Cs1 Br4 3.7802(7) 3_566 ?
Cs1 Br4 3.8446(7) 1_556 ?
Cs1 Br5 3.6462(7) 1_456 ?
Cs1 Br6 3.5382(7) 1_556 ?
Cs1 Br6 3.9480(8) 3_566 ?
Cs1 Br6 3.5596(7) . ?
Cs1 Br7 3.8101(7) 3_566 ?
Cs1 Br7 3.8147(7) . ?
Nb1 Nb2 2.9071(7) . ?
Nb1 Nb3 2.9001(7) . ?
Nb1 Br1 2.6964(8) . ?
Nb1 Br1 2.6966(8) 4_565 ?
Nb1 Br4 2.5780(8) . ?
Nb1 Br6 2.7148(8) . ?
Nb1 Br7 2.5736(8) . ?
Nb1 S1 2.3831(15) . ?
Nb2 Nb3 2.8663(7) . ?
Nb2 Nb3 3.1075(7) 4_566 ?
Nb2 Br2 2.6432(8) 4_566 ?
Nb2 Br3 2.5788(7) . ?
Nb2 Br5 2.7565(8) 1_556 ?
Nb2 Br7 2.5950(7) . ?
Nb2 S1 2.6293(15) 4_566 ?
Nb2 S1 2.4602(15) . ?
Nb3 Br2 2.6386(8) . ?
Nb3 Br3 2.5781(7) . ?
Nb3 Br4 2.5928(7) . ?
Nb3 Br5 2.7507(8) . ?
Nb3 S1 2.6352(15) 4_565 ?
Nb3 S1 2.4607(15) . ?

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
Br1 Cs1 Br1 56.407(7) 4_566 . ?
Br1 Cs1 Br2 69.967(15) 4_566 4_466 ?
Br1 Cs1 Br2 64.255(15) . 4_466 ?
Br1 Cs1 Br3 128.428(17) 4_566 1_455 ?
Br1 Cs1 Br3 95.422(16) . 1_455 ?
Br1 Cs1 Br4 124.017(16) 4_566 3_566 ?
Br1 Cs1 Br4 176.070(17) . 3_566 ?
Br1 Cs1 Br4 87.185(15) . 1_556 ?
Br1 Cs1 Br4 61.275(14) 4_566 1_556 ?
Br1 Cs1 Br6 122.063(16) . 3_566 ?
Br1 Cs1 Br6 122.219(16) 4_566 3_566 ?
Br1 Cs1 Br7 123.216(16) . 3_566 ?
Br1 Cs1 Br7 60.887(14) . . ?
Br1 Cs1 Br7 175.544(17) 4_566 3_566 ?
Br1 Cs1 Br7 86.769(15) 4_566 . ?
Br2 Cs1 Br4 131.233(17) 4_466 1_556 ?
Br2 Cs1 Br6 167.757(17) 4_466 3_566 ?
Br3 Cs1 Br2 58.597(14) 1_455 4_466 ?
Br3 Cs1 Br4 169.377(18) 1_455 1_556 ?
Br3 Cs1 Br6 109.301(16) 1_455 3_566 ?
Br3 Cs1 Br7 118.436(16) 1_455 . ?
Br4 Cs1 Br2 119.674(16) 3_566 4_466 ?
Br4 Cs1 Br3 87.065(14) 3_566 1_455 ?
Br4 Cs1 Br4 89.826(15) 3_566 1_556 ?
Br4 Cs1 Br6 60.982(14) 1_556 3_566 ?
Br4 Cs1 Br6 54.103(14) 3_566 3_566 ?
Br4 Cs1 Br7 115.235(16) 3_566 . ?
Br4 Cs1 Br7 55.997(14) 3_566 3_566 ?
Br5 Cs1 Br1 98.723(16) 1_456 4_566 ?
Br5 Cs1 Br1 121.003(17) 1_456 . ?
Br5 Cs1 Br2 56.817(14) 1_456 4_466 ?
Br5 Cs1 Br3 56.711(14) 1_456 1_455 ?
Br5 Cs1 Br4 62.920(14) 1_456 3_566 ?
Br5 Cs1 Br4 130.040(17) 1_456 1_556 ?
Br5 Cs1 Br6 116.353(16) 1_456 3_566 ?
Br5 Cs1 Br7 85.210(15) 1_456 3_566 ?
Br5 Cs1 Br7 174.278(18) 1_456 . ?
Br6 Cs1 Br1 58.411(14) . . ?
Br6 Cs1 Br1 114.544(17) . 4_566 ?
Br6 Cs1 Br1 58.708(15) 1_556 4_566 ?
Br6 Cs1 Br1 114.848(17) 1_556 . ?
Br6 Cs1 Br2 87.730(16) . 4_466 ?
Br6 Cs1 Br2 98.900(17) 1_556 4_466 ?
Br6 Cs1 Br3 62.554(15) . 1_455 ?
Br6 Cs1 Br3 130.125(18) 1_556 1_455 ?
Br6 Cs1 Br4 65.326(15) 1_556 3_566 ?
Br6 Cs1 Br4 120.572(16) . 3_566 ?
Br6 Cs1 Br4 110.872(17) . 1_556 ?
Br6 Cs1 Br4 56.731(15) 1_556 1_556 ?
Br6 Cs1 Br5 73.583(17) 1_556 1_456 ?
Br6 Cs1 Br5 118.986(18) . 1_456 ?
Br6 Cs1 Br6 87.838(16) 1_556 3_566 ?
Br6 Cs1 Br6 87.688(16) . 3_566 ?
Br6 Cs1 Br6 167.31(2) 1_556 . ?
Br6 Cs1 Br7 110.940(17) 1_556 . ?
Br6 Cs1 Br7 120.965(17) 1_556 3_566 ?
Br6 Cs1 Br7 56.646(15) . . ?
Br6 Cs1 Br7 64.812(15) . 3_566 ?
Br7 Cs1 Br2 124.440(16) . 4_466 ?
Br7 Cs1 Br2 114.167(16) 3_566 4_466 ?
Br7 Cs1 Br3 55.606(14) 3_566 1_455 ?
Br7 Cs1 Br4 114.544(16) 3_566 1_556 ?
Br7 Cs1 Br4 54.236(13) . 1_556 ?
Br7 Cs1 Br6 53.695(14) 3_566 3_566 ?
Br7 Cs1 Br6 61.234(14) . 3_566 ?
Br7 Cs1 Br7 89.363(16) 3_566 . ?
Nb3 Nb1 Nb2 59.153(16) . . ?
Br1 Nb1 Nb2 95.45(2) . . ?
Br1 Nb1 Nb2 138.14(2) 4_565 . ?
Br1 Nb1 Nb3 95.74(2) 4_565 . ?
Br1 Nb1 Nb3 137.86(2) . . ?
Br1 Nb1 Br1 81.692(17) . 4_565 ?
Br1 Nb1 Br6 82.44(2) . . ?
Br1 Nb1 Br6 82.35(2) 4_565 . ?
Br4 Nb1 Nb2 96.95(2) . . ?
Br4 Nb1 Nb3 56.128(19) . . ?
Br4 Nb1 Br1 165.50(3) . . ?
Br4 Nb1 Br1 93.97(2) . 4_565 ?
Br4 Nb1 Br6 83.27(2) . . ?
Br6 Nb1 Nb2 138.99(2) . . ?
Br6 Nb1 Nb3 139.23(2) . . ?
Br7 Nb1 Nb2 56.125(19) . . ?
Br7 Nb1 Nb3 97.47(2) . . ?
Br7 Nb1 Br1 165.00(3) . 4_565 ?
Br7 Nb1 Br1 93.17(2) . . ?
Br7 Nb1 Br4 87.53(2) . . ?
Br7 Nb1 Br6 83.00(2) . . ?
S1 Nb1 Nb2 54.34(4) . . ?
S1 Nb1 Nb3 54.46(4) . . ?
S1 Nb1 Br1 83.55(4) . . ?
S1 Nb1 Br1 83.95(4) . 4_565 ?
S1 Nb1 Br4 109.87(4) . . ?
S1 Nb1 Br6 161.65(4) . . ?
S1 Nb1 Br7 109.59(4) . . ?
Nb1 Nb2 Nb3 96.807(19) . 4_566 ?
Nb3 Nb2 Nb1 60.302(17) . . ?
Nb3 Nb2 Nb3 102.313(19) . 4_566 ?
Br2 Nb2 Nb1 140.17(2) 4_566 . ?
Br2 Nb2 Nb3 96.79(2) 4_566 . ?
Br2 Nb2 Nb3 53.895(18) 4_566 4_566 ?
Br2 Nb2 Br5 82.29(2) 4_566 1_556 ?
Br3 Nb2 Nb1 99.58(2) . . ?
Br3 Nb2 Nb3 56.222(19) . . ?
Br3 Nb2 Nb3 138.86(2) . 4_566 ?
Br3 Nb2 Br2 91.25(2) . 4_566 ?
Br3 Nb2 Br5 83.20(2) . 1_556 ?
Br3 Nb2 Br7 90.45(2) . . ?
Br3 Nb2 S1 160.94(4) . 4_566 ?
Br5 Nb2 Nb1 136.80(2) 1_556 . ?
Br5 Nb2 Nb3 139.42(2) 1_556 . ?
Br5 Nb2 Nb3 109.18(2) 1_556 4_566 ?
Br7 Nb2 Nb1 55.426(18) . . ?
Br7 Nb2 Nb3 129.43(2) . 4_566 ?
Br7 Nb2 Nb3 97.82(2) . . ?
Br7 Nb2 Br2 163.46(3) . 4_566 ?
Br7 Nb2 Br5 81.58(2) . 1_556 ?
Br7 Nb2 S1 87.75(4) . 4_566 ?
S1 Nb2 Nb1 94.99(3) 4_566 . ?
S1 Nb2 Nb1 51.91(4) . . ?
S1 Nb2 Nb3 55.02(4) . 4_566 ?
S1 Nb2 Nb3 142.79(4) 4_566 . ?
S1 Nb2 Nb3 49.95(3) 4_566 4_566 ?
S1 Nb2 Nb3 54.38(4) . . ?
S1 Nb2 Br2 88.34(4) . 4_566 ?
S1 Nb2 Br2 85.29(4) 4_566 4_566 ?
S1 Nb2 Br3 109.97(4) . . ?
S1 Nb2 Br5 77.76(4) 4_566 1_556 ?
S1 Nb2 Br5 164.07(4) . 1_556 ?
S1 Nb2 Br7 106.51(4) . . ?
S1 Nb2 S1 88.69(3) . 4_566 ?
Nb1 Nb3 Nb2 96.548(18) . 4_565 ?
Nb2 Nb3 Nb1 60.545(17) . . ?
Nb2 Nb3 Nb2 102.246(19) . 4_565 ?
Br2 Nb3 Nb1 140.83(2) . . ?
Br2 Nb3 Nb2 54.029(18) . 4_565 ?
Br2 Nb3 Nb2 97.58(2) . . ?
Br2 Nb3 Br5 81.77(2) . . ?
Br3 Nb3 Nb1 99.78(2) . . ?
Br3 Nb3 Nb2 139.00(2) . 4_565 ?
Br3 Nb3 Nb2 56.244(18) . . ?
Br3 Nb3 Br2 91.63(2) . . ?
Br3 Nb3 Br4 89.76(2) . . ?
Br3 Nb3 Br5 83.35(2) . . ?
Br3 Nb3 S1 161.10(4) . 4_565 ?
Br4 Nb3 Nb1 55.643(18) . . ?
Br4 Nb3 Nb2 97.62(2) . . ?
Br4 Nb3 Nb2 129.97(2) . 4_565 ?
Br4 Nb3 Br2 162.57(3) . . ?
Br4 Nb3 Br5 81.14(2) . . ?
Br4 Nb3 S1 88.21(4) . 4_565 ?
Br5 Nb3 Nb1 136.48(2) . . ?
Br5 Nb3 Nb2 139.60(2) . . ?
Br5 Nb3 Nb2 109.28(2) . 4_565 ?
S1 Nb3 Nb1 52.00(4) . . ?
S1 Nb3 Nb1 94.55(3) 4_565 . ?
S1 Nb3 Nb2 142.62(4) 4_565 . ?
S1 Nb3 Nb2 54.88(4) . 4_565 ?
S1 Nb3 Nb2 49.90(3) 4_565 4_565 ?
S1 Nb3 Nb2 54.37(4) . . ?
S1 Nb3 Br2 84.86(4) 4_565 . ?
S1 Nb3 Br2 88.86(4) . . ?
S1 Nb3 Br3 109.98(4) . . ?
S1 Nb3 Br4 106.96(4) . . ?
S1 Nb3 Br5 77.77(4) 4_565 . ?
S1 Nb3 Br5 164.00(4) . . ?
S1 Nb3 S1 88.55(3) . 4_565 ?
Cs1 Br1 Cs1 135.69(2) 4_565 . ?
Nb1 Br1 Cs1 109.80(2) . 4_565 ?
Nb1 Br1 Cs1 109.28(2) 4_566 . ?
Nb1 Br1 Cs1 92.061(19) . . ?
Nb1 Br1 Cs1 92.049(19) 4_566 4_565 ?
Nb1 Br1 Nb1 121.19(3) . 4_566 ?
Nb2 Br2 Cs1 93.57(2) 4_565 4_665 ?
Nb3 Br2 Cs1 159.15(2) . 4_665 ?
Nb3 Br2 Nb2 72.08(2) . 4_565 ?
Nb2 Br3 Cs1 94.78(2) . 1_655 ?
Nb3 Br3 Cs1 134.41(2) . 1_655 ?
Nb3 Br3 Nb2 67.53(2) . . ?
Cs1 Br4 Cs1 90.175(15) 3_566 1_554 ?
Nb1 Br4 Cs1 99.13(2) . 3_566 ?
Nb1 Br4 Cs1 91.21(2) . 1_554 ?
Nb1 Br4 Nb3 68.23(2) . . ?
Nb3 Br4 Cs1 129.37(2) . 1_554 ?
Nb3 Br4 Cs1 137.01(2) . 3_566 ?
Nb2 Br5 Cs1 95.48(2) 1_554 1_654 ?
Nb3 Br5 Cs1 133.02(2) . 1_654 ?
Nb3 Br5 Nb2 99.01(2) . 1_554 ?
Cs1 Br6 Cs1 92.162(16) 1_554 3_566 ?
Cs1 Br6 Cs1 92.312(16) . 3_566 ?
Cs1 Br6 Cs1 167.31(2) 1_554 . ?
Nb1 Br6 Cs1 92.87(2) . 3_566 ?
Nb1 Br6 Cs1 95.84(2) . 1_554 ?
Nb1 Br6 Cs1 95.79(2) . . ?
Cs1 Br7 Cs1 90.637(16) 3_566 . ?
Nb1 Br7 Cs1 92.38(2) . . ?
Nb1 Br7 Cs1 98.47(2) . 3_566 ?
Nb1 Br7 Nb2 68.45(2) . . ?
Nb2 Br7 Cs1 135.85(2) . 3_566 ?
Nb2 Br7 Cs1 130.33(2) . . ?
Nb1 S1 Nb2 126.93(6) . 4_565 ?
Nb1 S1 Nb2 73.75(4) . . ?
Nb1 S1 Nb3 73.54(4) . . ?
Nb1 S1 Nb3 127.38(6) . 4_566 ?
Nb2 S1 Nb2 132.17(6) . 4_565 ?
Nb2 S1 Nb3 71.25(4) . . ?
Nb2 S1 Nb3 75.07(4) . 4_566 ?
Nb2 S1 Nb3 105.41(5) 4_565 4_566 ?
Nb3 S1 Nb2 75.17(4) . 4_565 ?
Nb3 S1 Nb3 131.96(6) . 4_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.785
_oxdiff_exptl_absorpt_empirical_full_min 0.383
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rb16
_database_code_depnum_ccdc_archive 'CCDC 2048759'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br7 Nb3 Rb S'
_chemical_formula_sum            'Br7 Nb3 Rb S'
_chemical_formula_weight         955.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Rb1 Nb3 Br7 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   7.0218(7)
_cell_length_b                   9.8353(15)
_cell_length_c                   18.445(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1273.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2080
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      25.9850
_cell_measurement_theta_min      4.4230
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.015
_exptl_absorpt_coefficient_mu    28.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1684
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -12 -12 0.0066
0 11 12 0.0085
-10 3 -1 0.4245
0 25 -3 0.0067
0 10 -13 0.0103
0 14 12 0.0048
0 17 -10 0.0094
0 -17 10 0.0010

_exptl_crystal_size_max          0.921
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1835 -11.5525 -12.4417 -0.5599 0.8148 0.1503
0.1222 11.4436 12.4727 0.5622 -0.8184 -0.1193
-9.7783 3.0495 -1.4628 -0.0955 0.1432 -0.9851
0.0395 25.3108 -3.1240 -0.6780 -0.7143 -0.1732
0.1732 9.8570 -12.8196 -0.9913 0.1310 -0.0090
-0.4019 13.9950 11.6969 0.4679 -0.8637 -0.1873
-0.2004 17.0595 -10.4398 -0.9775 -0.1809 -0.1084
0.0396 -17.0030 10.4689 0.9791 0.1812 0.0920

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19173
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.053
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00   4.05   0.15   61.00    --   -7.20 -57.00-120.00  427
  2  ω    -60.00   4.05   0.15   61.00    --   -7.20 -57.00  30.00  427
  3  ω    -21.00  30.00   0.15   61.00    --    9.31 -77.00 -30.00  340
  4  ω      0.00  85.05   0.15   61.00    --    9.31  37.00-150.00  567
  5  ω     -4.00  41.00   0.15   61.00    --    9.31 -99.00 150.00  300
  6  ω    -16.00  69.05   0.15   61.00    --   -7.20  37.00-180.00  567
  7  ω     -4.00  41.00   0.15   61.00    --    9.31 -99.00-150.00  300
  8  ω    -68.00   4.00   0.15   61.00    --    9.31 -19.00   0.00  480
  9  ω    -66.00   1.05   0.15   61.00    --    9.31 -37.00 -90.00  447
 10  ω    -21.00  30.00   0.15   61.00    --    9.31 -77.00  60.00  340
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0055377000
_diffrn_orient_matrix_UB_12      -0.0190515000
_diffrn_orient_matrix_UB_13      0.0626069000
_diffrn_orient_matrix_UB_21      -0.0194899000
_diffrn_orient_matrix_UB_22      -0.0325781000
_diffrn_orient_matrix_UB_23      -0.0355309000
_diffrn_orient_matrix_UB_31      0.0989691000
_diffrn_orient_matrix_UB_32      -0.0074545000
_diffrn_orient_matrix_UB_33      -0.0036954000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2517
_reflns_number_total             2718
_reflns_odcompleteness_completeness 97.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.591
_refine_diff_density_min         -2.215
_refine_diff_density_rms         0.468
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+42.3816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1260
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
2. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq, Uanis(S2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rb1 Rb 1.500000 1.0737(3) 0.66723(19) 0.0174(7) Uani 1 2 d S T P . .
Rb2 Rb 1.000000 1.1113(4) 0.35284(16) 0.0134(7) Uani 1 2 d S T P . .
Nb1 Nb 1.2002(3) 0.55592(18) 0.57775(10) 0.0061(4) Uani 1 1 d . . . . .
Nb2 Nb 1.000000 0.8123(3) 0.58760(15) 0.0072(6) Uani 1 2 d S T P . .
Nb3 Nb 0.2945(3) 0.57116(19) 0.41363(10) 0.0053(4) Uani 1 1 d . . . . .
Nb4 Nb 0.500000 0.8272(3) 0.41760(14) 0.0032(5) Uani 1 2 d S T P . .
Br1 Br 1.2514(3) 0.7309(2) 0.68066(12) 0.0082(5) Uani 1 1 d . . . . .
Br2 Br 1.000000 0.4069(4) 0.6630(2) 0.0156(7) Uani 1 2 d S T P . .
Br3 Br 1.500000 0.4298(4) 0.6498(2) 0.0220(9) Uani 1 2 d S T P . .
Br4 Br 0.2482(4) 0.3449(2) 0.49149(12) 0.0110(4) Uani 1 1 d . . . . .
Br5 Br 0.7499(4) 0.9550(2) 0.50932(12) 0.0134(5) Uani 1 1 d . . . . .
Br6 Br 1.000000 1.0380(3) 0.67200(16) 0.0063(6) Uani 1 2 d S T P . .
Br7 Br 0.2464(3) 0.7587(2) 0.32379(13) 0.0119(5) Uani 1 1 d . . . . .
Br8 Br 0.500000 0.4306(4) 0.3251(2) 0.0260(9) Uani 1 2 d S T P . .
Br9 Br 0.000000 0.4532(4) 0.3401(2) 0.0181(8) Uani 1 2 d S T P . .
Br10 Br 0.500000 1.0675(5) 0.3514(3) 0.0362(11) Uani 1 2 d S T P . .
S1 S 1.000000 0.6624(8) 0.4898(4) 0.0072(15) Uani 1 2 d S TU P . .
S2 S 0.500000 0.6494(9) 0.5150(5) 0.0129(16) Uani 1 2 d S TU 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
Rb1 Rb2 5.230(4) 2_775 ?
Rb1 Rb2 5.230(4) 2_875 ?
Rb1 Br1 3.805(4) 4_855 ?
Rb1 Br1 3.805(4) . ?
Rb1 Br3 3.517(5) 1_565 ?
Rb1 Br5 3.596(4) 1_655 ?
Rb1 Br5 3.596(4) 4_755 ?
Rb1 Br6 3.5295(6) . ?
Rb1 Br6 3.5295(6) 1_655 ?
Rb1 Br7 3.772(4) 2_775 ?
Rb1 Br7 3.772(4) 3_675 ?
Rb1 Br10 3.670(7) 2_775 ?
Rb2 Br1 3.951(4) 2_774 ?
Rb2 Br1 3.951(4) 3_574 ?
Rb2 Br4 3.854(4) 1_665 ?
Rb2 Br4 3.854(4) 4_665 ?
Rb2 Br5 3.712(4) . ?
Rb2 Br5 3.712(4) 4_755 ?
Rb2 Br6 3.645(4) 2_774 ?
Rb2 Br7 3.912(4) 4_655 ?
Rb2 Br7 3.912(4) 1_655 ?
Rb2 Br9 3.371(5) 1_665 ?
Rb2 Br10 3.5373(8) . ?
Rb2 Br10 3.5373(8) 1_655 ?
Nb1 Nb1 2.812(4) 4_755 ?
Nb1 Nb2 2.893(3) . ?
Nb1 Nb3 3.102(2) 1_655 ?
Nb1 Br1 2.587(3) . ?
Nb1 Br2 2.569(4) . ?
Nb1 Br3 2.781(3) . ?
Nb1 Br4 2.637(3) 1_655 ?
Nb1 S1 2.388(7) . ?
Nb1 S2 2.572(6) 1_655 ?
Nb2 Br1 2.589(3) . ?
Nb2 Br1 2.589(3) 4_755 ?
Nb2 Br5 2.672(3) 4_755 ?
Nb2 Br5 2.672(3) . ?
Nb2 Br6 2.711(4) . ?
Nb2 S1 2.329(8) . ?
Nb3 Nb3 2.886(4) 4_655 ?
Nb3 Nb4 2.904(3) . ?
Nb3 Br4 2.668(3) . ?
Nb3 Br7 2.503(3) . ?
Nb3 Br8 2.580(4) . ?
Nb3 Br9 2.731(3) . ?
Nb3 S1 2.656(5) 1_455 ?
Nb3 S2 2.485(7) . ?
Nb4 Br5 2.742(3) 4_655 ?
Nb4 Br5 2.742(3) . ?
Nb4 Br7 2.573(3) 4_655 ?
Nb4 Br7 2.573(3) . ?
Nb4 Br10 2.661(5) . ?
Nb4 S2 2.508(9) . ?

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
Rb2 Rb1 Rb2 84.33(8) 2_875 2_775 ?
Br1 Rb1 Rb2 87.54(8) . 2_875 ?
Br1 Rb1 Rb2 48.78(6) 4_855 2_875 ?
Br1 Rb1 Rb2 48.78(6) . 2_775 ?
Br1 Rb1 Rb2 87.54(8) 4_855 2_775 ?
Br1 Rb1 Br1 54.63(8) . 4_855 ?
Br3 Rb1 Rb2 113.97(8) 1_565 2_875 ?
Br3 Rb1 Rb2 113.97(8) 1_565 2_775 ?
Br3 Rb1 Br1 152.67(4) 1_565 . ?
Br3 Rb1 Br1 152.67(4) 1_565 4_855 ?
Br3 Rb1 Br5 104.45(11) 1_565 1_655 ?
Br3 Rb1 Br5 104.45(11) 1_565 4_755 ?
Br3 Rb1 Br6 95.82(7) 1_565 1_655 ?
Br3 Rb1 Br6 95.82(7) 1_565 . ?
Br3 Rb1 Br7 68.58(9) 1_565 3_675 ?
Br3 Rb1 Br7 68.58(9) 1_565 2_775 ?
Br3 Rb1 Br10 117.49(13) 1_565 2_775 ?
Br5 Rb1 Rb2 138.15(9) 4_755 2_875 ?
Br5 Rb1 Rb2 138.15(9) 1_655 2_775 ?
Br5 Rb1 Rb2 95.14(6) 4_755 2_775 ?
Br5 Rb1 Rb2 95.14(6) 1_655 2_875 ?
Br5 Rb1 Br1 62.68(7) 1_655 4_855 ?
Br5 Rb1 Br1 89.37(9) 4_755 4_855 ?
Br5 Rb1 Br1 89.36(9) 1_655 . ?
Br5 Rb1 Br1 62.68(7) 4_755 . ?
Br5 Rb1 Br5 58.43(11) 4_755 1_655 ?
Br5 Rb1 Br7 173.02(12) 1_655 3_675 ?
Br5 Rb1 Br7 173.02(12) 4_755 2_775 ?
Br5 Rb1 Br7 122.12(6) 4_755 3_675 ?
Br5 Rb1 Br7 122.12(6) 1_655 2_775 ?
Br5 Rb1 Br10 128.81(10) 1_655 2_775 ?
Br5 Rb1 Br10 128.81(10) 4_755 2_775 ?
Br6 Rb1 Rb2 128.08(10) . 2_875 ?
Br6 Rb1 Rb2 128.08(10) 1_655 2_775 ?
Br6 Rb1 Rb2 44.06(6) 1_655 2_875 ?
Br6 Rb1 Rb2 44.06(6) . 2_775 ?
Br6 Rb1 Br1 56.89(6) 1_655 4_855 ?
Br6 Rb1 Br1 56.89(6) . . ?
Br6 Rb1 Br1 111.51(10) . 4_855 ?
Br6 Rb1 Br1 111.51(10) 1_655 . ?
Br6 Rb1 Br5 118.25(11) 1_655 4_755 ?
Br6 Rb1 Br5 60.15(7) 1_655 1_655 ?
Br6 Rb1 Br5 60.15(7) . 4_755 ?
Br6 Rb1 Br5 118.25(11) . 1_655 ?
Br6 Rb1 Br6 168.22(14) 1_655 . ?
Br6 Rb1 Br7 119.61(10) 1_655 3_675 ?
Br6 Rb1 Br7 63.57(7) 1_655 2_775 ?
Br6 Rb1 Br7 119.61(10) . 2_775 ?
Br6 Rb1 Br7 63.57(7) . 3_675 ?
Br6 Rb1 Br10 86.52(7) 1_655 2_775 ?
Br6 Rb1 Br10 86.52(7) . 2_775 ?
Br7 Rb1 Rb2 88.15(8) 3_675 2_875 ?
Br7 Rb1 Rb2 48.24(6) 3_675 2_775 ?
Br7 Rb1 Rb2 48.24(6) 2_775 2_875 ?
Br7 Rb1 Rb2 88.15(8) 2_775 2_775 ?
Br7 Rb1 Br1 123.64(10) 2_775 . ?
Br7 Rb1 Br1 96.93(8) 2_775 4_855 ?
Br7 Rb1 Br1 123.64(10) 3_675 4_855 ?
Br7 Rb1 Br1 96.93(8) 3_675 . ?
Br7 Rb1 Br7 56.34(8) 2_775 3_675 ?
Br10 Rb1 Rb2 42.48(4) 2_775 2_775 ?
Br10 Rb1 Rb2 42.48(4) 2_775 2_875 ?
Br10 Rb1 Br1 66.68(9) 2_775 4_855 ?
Br10 Rb1 Br1 66.69(9) 2_775 . ?
Br10 Rb1 Br7 57.10(8) 2_775 2_775 ?
Br10 Rb1 Br7 57.10(8) 2_775 3_675 ?
Br1 Rb2 Br1 53.07(8) 2_774 3_574 ?
Br4 Rb2 Br1 120.08(10) 4_665 3_574 ?
Br4 Rb2 Br1 95.58(8) 1_665 3_574 ?
Br4 Rb2 Br1 120.08(10) 1_665 2_774 ?
Br4 Rb2 Br1 95.58(8) 4_665 2_774 ?
Br4 Rb2 Br4 53.76(10) 1_665 4_665 ?
Br4 Rb2 Br7 145.00(10) 1_665 4_655 ?
Br4 Rb2 Br7 114.79(7) 1_665 1_655 ?
Br4 Rb2 Br7 114.79(7) 4_665 4_655 ?
Br4 Rb2 Br7 145.00(10) 4_665 1_655 ?
Br5 Rb2 Br1 125.20(6) . 2_774 ?
Br5 Rb2 Br1 125.20(6) 4_755 3_574 ?
Br5 Rb2 Br1 177.54(10) . 3_574 ?
Br5 Rb2 Br1 177.54(10) 4_755 2_774 ?
Br5 Rb2 Br4 86.84(8) . 1_665 ?
Br5 Rb2 Br4 61.12(6) . 4_665 ?
Br5 Rb2 Br4 61.12(6) 4_755 1_665 ?
Br5 Rb2 Br4 86.84(8) 4_755 4_665 ?
Br5 Rb2 Br5 56.47(10) . 4_755 ?
Br5 Rb2 Br7 87.05(8) . 1_655 ?
Br5 Rb2 Br7 61.98(6) . 4_655 ?
Br5 Rb2 Br7 87.05(8) 4_755 4_655 ?
Br5 Rb2 Br7 61.98(6) 4_755 1_655 ?
Br6 Rb2 Br1 54.73(6) 2_774 3_574 ?
Br6 Rb2 Br1 54.73(6) 2_774 2_774 ?
Br6 Rb2 Br4 147.94(7) 2_774 1_665 ?
Br6 Rb2 Br4 147.94(7) 2_774 4_665 ?
Br6 Rb2 Br5 123.01(10) 2_774 4_755 ?
Br6 Rb2 Br5 123.01(10) 2_774 . ?
Br6 Rb2 Br7 61.16(8) 2_774 4_655 ?
Br6 Rb2 Br7 61.16(8) 2_774 1_655 ?
Br7 Rb2 Br1 115.83(10) 1_655 2_774 ?
Br7 Rb2 Br1 92.32(7) 4_655 2_774 ?
Br7 Rb2 Br1 115.83(10) 4_655 3_574 ?
Br7 Rb2 Br1 92.32(7) 1_655 3_574 ?
Br7 Rb2 Br7 52.50(9) 4_655 1_655 ?
Br9 Rb2 Br1 63.40(8) 1_665 3_574 ?
Br9 Rb2 Br1 63.40(8) 1_665 2_774 ?
Br9 Rb2 Br4 56.73(8) 1_665 4_665 ?
Br9 Rb2 Br4 56.73(8) 1_665 1_665 ?
Br9 Rb2 Br5 117.86(10) 1_665 . ?
Br9 Rb2 Br5 117.86(10) 1_665 4_755 ?
Br9 Rb2 Br6 109.77(11) 1_665 2_774 ?
Br9 Rb2 Br7 151.01(6) 1_665 1_655 ?
Br9 Rb2 Br7 151.01(6) 1_665 4_655 ?
Br9 Rb2 Br10 96.94(9) 1_665 1_655 ?
Br9 Rb2 Br10 96.94(9) 1_665 . ?
Br10 Rb2 Br1 66.31(9) . 2_774 ?
Br10 Rb2 Br1 66.31(9) 1_655 3_574 ?
Br10 Rb2 Br1 119.01(11) 1_655 2_774 ?
Br10 Rb2 Br1 119.01(11) . 3_574 ?
Br10 Rb2 Br4 121.76(13) 1_655 4_665 ?
Br10 Rb2 Br4 121.76(13) . 1_665 ?
Br10 Rb2 Br4 68.21(10) 1_655 1_665 ?
Br10 Rb2 Br4 68.21(10) . 4_665 ?
Br10 Rb2 Br5 115.16(12) . 4_755 ?
Br10 Rb2 Br5 115.16(12) 1_655 . ?
Br10 Rb2 Br5 59.07(10) . . ?
Br10 Rb2 Br5 59.07(10) 1_655 4_755 ?
Br10 Rb2 Br6 86.79(11) 1_655 2_774 ?
Br10 Rb2 Br6 86.79(11) . 2_774 ?
Br10 Rb2 Br7 56.78(9) 1_655 1_655 ?
Br10 Rb2 Br7 109.28(11) 1_655 4_655 ?
Br10 Rb2 Br7 56.78(9) . 4_655 ?
Br10 Rb2 Br7 109.28(12) . 1_655 ?
Br10 Rb2 Br10 166.00(18) 1_655 . ?
Nb1 Nb1 Nb2 60.92(5) 4_755 . ?
Nb1 Nb1 Nb3 102.32(4) 4_755 1_655 ?
Nb2 Nb1 Nb3 97.06(9) . 1_655 ?
Br1 Nb1 Nb1 97.97(7) . 4_755 ?
Br1 Nb1 Nb2 56.04(8) . . ?
Br1 Nb1 Nb3 130.85(9) . 1_655 ?
Br1 Nb1 Br3 80.84(11) . . ?
Br1 Nb1 Br4 161.56(12) . 1_655 ?
Br2 Nb1 Nb1 56.82(7) . 4_755 ?
Br2 Nb1 Nb2 101.12(10) . . ?
Br2 Nb1 Nb3 137.89(11) . 1_655 ?
Br2 Nb1 Br1 90.35(12) . . ?
Br2 Nb1 Br3 82.36(9) . . ?
Br2 Nb1 Br4 89.45(11) . 1_655 ?
Br2 Nb1 S2 158.02(19) . 1_655 ?
Br3 Nb1 Nb1 139.18(7) . 4_755 ?
Br3 Nb1 Nb2 136.58(12) . . ?
Br3 Nb1 Nb3 109.06(10) . 1_655 ?
Br4 Nb1 Nb1 97.34(8) 1_655 4_755 ?
Br4 Nb1 Nb2 141.82(11) 1_655 . ?
Br4 Nb1 Nb3 54.68(7) 1_655 1_655 ?
Br4 Nb1 Br3 80.85(11) 1_655 . ?
S1 Nb1 Nb1 53.93(12) . 4_755 ?
S1 Nb1 Nb2 51.26(19) . . ?
S1 Nb1 Nb3 56.07(15) . 1_655 ?
S1 Nb1 Br1 106.7(2) . . ?
S1 Nb1 Br2 110.11(15) . . ?
S1 Nb1 Br3 164.94(17) . . ?
S1 Nb1 Br4 90.6(2) . 1_655 ?
S1 Nb1 S2 91.1(2) . 1_655 ?
S2 Nb1 Nb1 144.94(17) 1_655 4_755 ?
S2 Nb1 Nb2 96.58(19) 1_655 . ?
S2 Nb1 Nb3 50.90(18) 1_655 1_655 ?
S2 Nb1 Br1 88.8(2) 1_655 . ?
S2 Nb1 Br3 75.81(18) 1_655 . ?
S2 Nb1 Br4 84.6(2) 1_655 1_655 ?
Nb1 Nb2 Nb1 58.16(10) 4_755 . ?
Br1 Nb2 Nb1 95.93(11) 4_755 . ?
Br1 Nb2 Nb1 56.00(8) 4_755 4_755 ?
Br1 Nb2 Nb1 56.00(8) . . ?
Br1 Nb2 Nb1 95.94(11) . 4_755 ?
Br1 Nb2 Br1 85.96(13) . 4_755 ?
Br1 Nb2 Br5 165.66(15) 4_755 4_755 ?
Br1 Nb2 Br5 94.17(8) . 4_755 ?
Br1 Nb2 Br5 165.66(15) . . ?
Br1 Nb2 Br5 94.17(8) 4_755 . ?
Br1 Nb2 Br6 82.67(10) 4_755 . ?
Br1 Nb2 Br6 82.67(10) . . ?
Br5 Nb2 Nb1 138.02(12) 4_755 4_755 ?
Br5 Nb2 Nb1 96.00(8) 4_755 . ?
Br5 Nb2 Nb1 138.02(12) . . ?
Br5 Nb2 Nb1 96.00(8) . 4_755 ?
Br5 Nb2 Br5 82.18(14) 4_755 . ?
Br5 Nb2 Br6 83.13(10) 4_755 . ?
Br5 Nb2 Br6 83.13(10) . . ?
Br6 Nb2 Nb1 138.57(10) . . ?
Br6 Nb2 Nb1 138.57(10) . 4_755 ?
S1 Nb2 Nb1 53.10(16) . . ?
S1 Nb2 Nb1 53.10(17) . 4_755 ?
S1 Nb2 Br1 108.51(17) . . ?
S1 Nb2 Br1 108.51(17) . 4_755 ?
S1 Nb2 Br5 85.07(16) . . ?
S1 Nb2 Br5 85.07(16) . 4_755 ?
S1 Nb2 Br6 164.3(2) . . ?
Nb3 Nb3 Nb1 102.32(4) 4_655 1_455 ?
Nb3 Nb3 Nb4 60.20(5) 4_655 . ?
Nb4 Nb3 Nb1 97.08(8) . 1_455 ?
Br4 Nb3 Nb1 53.74(7) . 1_455 ?
Br4 Nb3 Nb3 97.00(8) . 4_655 ?
Br4 Nb3 Nb4 140.38(10) . . ?
Br4 Nb3 Br9 79.67(11) . . ?
Br7 Nb3 Nb1 130.77(10) . 1_455 ?
Br7 Nb3 Nb3 97.75(7) . 4_655 ?
Br7 Nb3 Nb4 56.24(8) . . ?
Br7 Nb3 Br4 162.69(12) . . ?
Br7 Nb3 Br8 92.94(13) . . ?
Br7 Nb3 Br9 83.25(12) . . ?
Br7 Nb3 S1 89.79(19) . 1_455 ?
Br8 Nb3 Nb1 135.30(13) . 1_455 ?
Br8 Nb3 Nb3 55.99(7) . 4_655 ?
Br8 Nb3 Nb4 101.69(10) . . ?
Br8 Nb3 Br4 87.82(13) . . ?
Br8 Nb3 Br9 83.21(10) . . ?
Br8 Nb3 S1 162.00(17) . 1_455 ?
Br9 Nb3 Nb1 107.60(10) . 1_455 ?
Br9 Nb3 Nb3 139.20(7) . 4_655 ?
Br9 Nb3 Nb4 139.22(12) . . ?
S1 Nb3 Nb1 48.24(16) 1_455 1_455 ?
S1 Nb3 Nb3 141.11(14) 1_455 4_655 ?
S1 Nb3 Nb4 94.62(16) 1_455 . ?
S1 Nb3 Br4 84.38(19) 1_455 . ?
S1 Nb3 Br9 79.45(15) 1_455 . ?
S2 Nb3 Nb1 53.43(16) . 1_455 ?
S2 Nb3 Nb3 54.49(13) . 4_655 ?
S2 Nb3 Nb4 54.8(2) . . ?
S2 Nb3 Br4 85.6(2) . . ?
S2 Nb3 Br7 110.4(2) . . ?
S2 Nb3 Br8 108.50(15) . . ?
S2 Nb3 Br9 160.9(2) . . ?
S2 Nb3 S1 87.1(2) . 1_455 ?
Nb3 Nb4 Nb3 59.61(9) . 4_655 ?
Br5 Nb4 Nb3 136.98(12) 4_655 4_655 ?
Br5 Nb4 Nb3 136.98(12) . . ?
Br5 Nb4 Nb3 95.45(8) 4_655 . ?
Br5 Nb4 Nb3 95.45(8) . 4_655 ?
Br5 Nb4 Br5 79.57(13) . 4_655 ?
Br7 Nb4 Nb3 95.73(10) 4_655 . ?
Br7 Nb4 Nb3 53.97(7) 4_655 4_655 ?
Br7 Nb4 Nb3 53.97(7) . . ?
Br7 Nb4 Nb3 95.73(10) . 4_655 ?
Br7 Nb4 Br5 167.91(13) . . ?
Br7 Nb4 Br5 95.28(8) 4_655 . ?
Br7 Nb4 Br5 95.28(8) . 4_655 ?
Br7 Nb4 Br5 167.91(13) 4_655 4_655 ?
Br7 Nb4 Br7 87.60(14) 4_655 . ?
Br7 Nb4 Br10 85.63(13) . . ?
Br7 Nb4 Br10 85.63(13) 4_655 . ?
Br10 Nb4 Nb3 139.37(11) . . ?
Br10 Nb4 Nb3 139.37(11) . 4_655 ?
Br10 Nb4 Br5 82.89(12) . 4_655 ?
Br10 Nb4 Br5 82.89(12) . . ?
S2 Nb4 Nb3 54.06(17) . . ?
S2 Nb4 Nb3 54.06(17) . 4_655 ?
S2 Nb4 Br5 82.97(17) . 4_655 ?
S2 Nb4 Br5 82.97(17) . . ?
S2 Nb4 Br7 107.41(16) . . ?
S2 Nb4 Br7 107.41(16) . 4_655 ?
S2 Nb4 Br10 161.6(2) . . ?
Rb1 Br1 Rb2 84.79(8) . 2_775 ?
Nb1 Br1 Rb1 127.26(10) . . ?
Nb1 Br1 Rb2 142.09(10) . 2_775 ?
Nb1 Br1 Nb2 67.96(10) . . ?
Nb2 Br1 Rb1 89.75(9) . . ?
Nb2 Br1 Rb2 96.14(9) . 2_775 ?
Nb1 Br2 Nb1 66.36(13) . 4_755 ?
Nb1 Br3 Rb1 119.18(10) . 1_545 ?
Nb1 Br3 Rb1 119.18(10) 4_855 1_545 ?
Nb1 Br3 Nb1 98.37(14) 4_855 . ?
Nb1 Br4 Rb2 144.28(12) 1_455 1_445 ?
Nb1 Br4 Nb3 71.58(7) 1_455 . ?
Nb3 Br4 Rb2 101.25(9) . 1_445 ?
Rb1 Br5 Rb2 136.58(10) 1_455 . ?
Nb2 Br5 Rb1 93.07(10) . 1_455 ?
Nb2 Br5 Rb2 109.08(10) . . ?
Nb2 Br5 Nb4 120.89(10) . . ?
Nb4 Br5 Rb1 109.65(10) . 1_455 ?
Nb4 Br5 Rb2 90.73(9) . . ?
Rb1 Br6 Rb1 168.22(14) 1_455 . ?
Rb1 Br6 Rb2 93.61(7) . 2_775 ?
Rb1 Br6 Rb2 93.61(8) 1_455 2_775 ?
Nb2 Br6 Rb1 93.85(7) . 1_455 ?
Nb2 Br6 Rb1 93.85(7) . . ?
Nb2 Br6 Rb2 101.28(12) . 2_775 ?
Rb1 Br7 Rb2 85.78(8) 2_774 1_455 ?
Nb3 Br7 Rb1 139.94(10) . 2_774 ?
Nb3 Br7 Rb2 128.49(10) . 1_455 ?
Nb3 Br7 Nb4 69.78(10) . . ?
Nb4 Br7 Rb1 94.23(9) . 2_774 ?
Nb4 Br7 Rb2 88.96(9) . 1_455 ?
Nb3 Br8 Nb3 68.01(14) 4_655 . ?
Nb3 Br9 Rb2 112.91(11) 4 1_445 ?
Nb3 Br9 Rb2 112.91(11) . 1_445 ?
Nb3 Br9 Nb3 98.41(15) 4 . ?
Rb2 Br10 Rb1 93.05(11) . 2_774 ?
Rb2 Br10 Rb1 93.05(11) 1_455 2_774 ?
Rb2 Br10 Rb2 166.00(18) 1_455 . ?
Nb4 Br10 Rb1 95.08(16) . 2_774 ?
Nb4 Br10 Rb2 96.00(9) . . ?
Nb4 Br10 Rb2 96.00(9) . 1_455 ?
Nb1 S1 Nb1 72.1(2) . 4_755 ?
Nb1 S1 Nb3 132.0(3) 4_755 1_655 ?
Nb1 S1 Nb3 75.69(12) . 1_655 ?
Nb1 S1 Nb3 132.0(3) . 4_655 ?
Nb1 S1 Nb3 75.69(12) 4_755 4_655 ?
Nb2 S1 Nb1 75.6(2) . 4_755 ?
Nb2 S1 Nb1 75.6(2) . . ?
Nb2 S1 Nb3 128.57(14) . 1_655 ?
Nb2 S1 Nb3 128.57(14) . 4_655 ?
Nb3 S1 Nb3 102.2(3) 4_655 1_655 ?
Nb1 S2 Nb1 109.9(3) 4_755 1_455 ?
Nb3 S2 Nb1 134.7(3) 4_655 1_455 ?
Nb3 S2 Nb1 134.7(3) . 4_755 ?
Nb3 S2 Nb1 75.67(12) . 1_455 ?
Nb3 S2 Nb1 75.68(12) 4_655 4_755 ?
Nb3 S2 Nb3 71.0(2) . 4_655 ?
Nb3 S2 Nb4 71.1(2) 4_655 . ?
Nb3 S2 Nb4 71.1(2) . . ?
Nb4 S2 Nb1 124.86(17) . 1_455 ?
Nb4 S2 Nb1 124.86(17) . 4_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.810
_oxdiff_exptl_absorpt_empirical_full_min 0.425
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

