#------------------------------------------------------------------------------
#$Date: 2024-04-27 04:57:50 +0300 (Sat, 27 Apr 2024) $
#$Revision: 291383 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023109
loop_
_publ_author_name
'Klecker, Christopher Jan'
'Reuter, Hans'
_publ_section_title
;
Dimeric ethyltin(IV)--dibromide--hydroxide--N,N-dimethylformamide
;
_journal_coeditor_code YY2010
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024003268
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Sn2 Br4 (C2 H5)2 (O H)2 (C3 H7 N O)2]'
_chemical_formula_moiety 'C10 H26 Br4 N2 O4 Sn2'
_chemical_formula_sum 'C10 H26 Br4 N2 O4 Sn2'
_chemical_formula_weight 795.35
_chemical_name_systematic
;
Di-\m-hydroxido-bis[dibromido(dimethylformamide-\kO)ethyltin(IV)]
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 100.812(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.0415(3)
_cell_length_b 17.9349(8)
_cell_length_c 9.0148(5)
_cell_measurement_reflns_used 9635
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 29.08
_cell_measurement_theta_min 2.94
_cell_volume 1118.26(9)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0366
_diffrn_reflns_av_unetI/netI 0.0125
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 84799
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.998
_diffrn_reflns_theta_min 2.945
_exptl_absorpt_coefficient_mu 9.393
_exptl_absorpt_correction_T_max 0.723
_exptl_absorpt_correction_T_min 0.514
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.362
_exptl_crystal_description plate
_exptl_crystal_F_000 744
_exptl_crystal_size_max 0.264
_exptl_crystal_size_mid 0.164
_exptl_crystal_size_min 0.118
_refine_diff_density_max 1.074
_refine_diff_density_min -0.499
_refine_ls_extinction_coef 0.00097(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref 1.067
_refine_ls_hydrogen_treatment refU
_refine_ls_matrix_type full
_refine_ls_number_parameters 107
_refine_ls_number_reflns 2687
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.067
_refine_ls_R_factor_all 0.0220
_refine_ls_R_factor_gt 0.0181
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+2.2958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0448
_refine_ls_wR_factor_ref 0.0461
_reflns_number_gt 2455
_reflns_number_total 2687
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yy2010.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023109
_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.
;
_shelx_estimated_absorpt_t_min 0.191
_shelx_estimated_absorpt_t_max 0.404
_shelx_hkl_file
;
-1 0 0 163.99 5.04
-1 0 0 164.61 5.20
1 0 0 149.65 5.32
-1 0 0 167.72 5.86
-1 0 0 160.55 5.65
-2 0 0 380.67 13.22
-2 0 0 376.85 12.26
-2 0 0 373.26 12.57
-2 0 0 385.72 13.44
-2 0 0 364.98 13.40
-2 0 0 370.20 12.11
-2 0 0 366.74 12.80
-2 0 0 369.71 12.85
-2 0 0 369.04 13.32
-2 0 0 389.77 13.31
-2 0 0 383.63 11.92
-2 0 0 382.40 12.67
2 0 0 368.28 11.94
2 0 0 365.80 12.29
2 0 0 369.20 11.68
2 0 0 392.39 12.34
2 0 0 361.59 11.73
-2 0 0 384.16 13.18
-2 0 0 369.33 12.27
-2 0 0 374.55 11.71
-2 0 0 379.63 12.33
-2 0 0 370.63 12.98
2 0 0 377.20 13.18
2 0 0 366.31 12.26
2 0 0 369.07 12.25
-2 0 0 371.10 12.31
-2 0 0 388.74 12.30
2 0 0 372.87 12.80
2 0 0 371.60 12.84
2 0 0 367.59 11.58
2 0 0 368.02 13.27
2 0 0 373.44 13.23
2 0 0 367.08 11.93
2 0 0 376.83 11.92
2 0 0 368.32 12.67
2 0 0 374.44 12.09
2 0 0 371.65 13.43
2 0 0 385.13 12.60
2 0 0 372.99 12.45
2 0 0 364.56 13.02
2 0 0 373.09 13.01
2 0 0 380.57 13.23
-3 0 0 332.39 11.74
-3 0 0 338.89 11.00
-3 0 0 338.00 10.99
-3 0 0 347.93 11.03
-3 0 0 337.46 10.44
3 0 0 320.46 11.23
3 0 0 331.67 11.59
3 0 0 346.52 11.87
3 0 0 343.61 11.80
3 0 0 337.81 10.99
-3 0 0 314.62 11.51
-3 0 0 327.77 11.50
3 0 0 322.54 11.13
3 0 0 317.20 11.96
3 0 0 320.02 10.84
3 0 0 327.41 11.51
3 0 0 315.82 10.40
3 0 0 331.05 10.49
3 0 0 321.52 11.62
3 0 0 348.11 11.80
3 0 0 325.78 10.65
-3 0 0 338.32 11.21
-3 0 0 322.89 10.61
-3 0 0 331.67 11.31
3 0 0 334.84 10.65
3 0 0 323.11 10.98
-3 0 0 320.68 11.89
-3 0 0 316.15 10.86
3 0 0 329.56 10.64
3 0 0 328.46 11.33
3 0 0 330.50 10.96
-3 0 0 327.45 11.93
3 0 0 330.37 10.37
3 0 0 329.45 11.85
3 0 0 321.99 11.48
-3 0 0 346.00 11.83
-3 0 0 324.05 10.44
-3 0 0 334.19 11.10
4 0 0 4.52 0.63
4 0 0 4.73 0.58
4 0 0 3.08 0.55
4 0 0 3.83 0.55
4 0 0 4.68 0.64
4 0 0 3.92 0.61
4 0 0 3.57 0.60
-4 0 0 3.83 0.61
4 0 0 4.10 0.54
4 0 0 3.42 0.56
4 0 0 3.91 0.54
4 0 0 4.52 0.68
4 0 0 3.58 0.53
4 0 0 3.19 0.50
-4 0 0 4.07 0.72
-4 0 0 3.55 0.47
-4 0 0 4.44 0.49
-4 0 0 5.00 0.53
-4 0 0 4.78 0.61
4 0 0 3.21 0.49
-4 0 0 3.98 0.52
-4 0 0 3.98 0.50
-4 0 0 4.69 0.48
-4 0 0 4.42 0.65
4 0 0 4.00 0.62
-4 0 0 4.49 0.61
-4 0 0 3.91 0.54
4 0 0 3.75 0.50
4 0 0 4.76 0.74
-4 0 0 4.27 0.66
-4 0 0 3.80 0.57
-4 0 0 3.69 0.62
-4 0 0 4.68 0.63
4 0 0 3.69 0.55
4 0 0 3.27 0.58
4 0 0 3.26 0.59
4 0 0 4.06 0.51
-4 0 0 4.49 0.74
5 0 0 173.98 6.13
5 0 0 172.84 6.08
-5 0 0 167.43 6.51
-5 0 0 168.62 6.38
-5 0 0 168.11 6.15
-5 0 0 172.69 6.18
-5 0 0 174.66 6.09
-5 0 0 180.29 6.39
-5 0 0 157.80 6.10
-5 0 0 168.56 6.62
-5 0 0 171.05 6.44
-5 0 0 158.98 6.08
-5 0 0 167.52 5.67
-5 0 0 159.59 6.28
-5 0 0 166.59 5.66
-5 0 0 178.12 6.18
5 0 0 188.06 6.20
5 0 0 161.48 6.17
5 0 0 165.43 6.53
-5 0 0 162.56 5.76
5 0 0 173.96 5.83
-5 0 0 165.11 5.82
5 0 0 166.48 6.19
5 0 0 160.38 6.52
5 0 0 161.88 6.32
5 0 0 178.33 6.74
5 0 0 177.60 6.42
5 0 0 174.59 5.79
5 0 0 167.63 6.59
5 0 0 161.51 5.85
5 0 0 157.83 6.27
5 0 0 177.79 6.45
5 0 0 174.26 5.80
5 0 0 163.57 5.71
6 0 0 68.77 3.09
6 0 0 64.84 3.09
6 0 0 66.16 2.95
-6 0 0 70.17 3.50
-6 0 0 69.21 3.24
-6 0 0 70.20 2.81
-6 0 0 76.16 3.23
-6 0 0 65.77 2.98
-6 0 0 70.09 2.67
6 0 0 67.44 2.82
6 0 0 61.69 2.97
6 0 0 66.95 2.98
-6 0 0 66.20 2.69
-6 0 0 70.90 3.03
-6 0 0 62.35 3.21
-6 0 0 67.16 2.79
6 0 0 63.80 3.08
6 0 0 68.67 2.87
6 0 0 61.76 3.06
6 0 0 75.40 3.24
6 0 0 68.75 3.28
6 0 0 67.28 2.81
-6 0 0 62.99 3.04
-6 0 0 67.98 3.10
-6 0 0 66.00 3.09
-6 0 0 67.21 2.66
7 0 0 2.48 0.82
-7 0 0 0.80 0.87
-7 0 0 2.58 0.84
-7 0 0 1.33 0.93
7 0 0 3.00 0.91
7 0 0 3.19 0.85
-7 0 0 3.22 1.04
-7 0 0 2.43 0.98
7 0 0 3.51 0.90
-7 0 0 2.35 0.67
7 0 0 2.73 0.89
-7 0 0 1.72 0.77
-7 0 0 3.05 0.91
-7 0 0 3.14 0.93
-7 0 0 1.94 0.96
7 0 0 2.15 0.92
-7 0 0 2.61 0.73
-7 0 0 5.35 1.25
-8 0 0 100.62 4.82
-8 0 0 105.05 4.86
-8 0 0 98.28 3.98
-8 0 0 106.65 4.44
-8 0 0 94.32 4.50
8 0 0 102.66 4.70
8 0 0 100.59 4.50
-8 0 0 96.43 4.42
8 0 0 99.61 4.51
-8 0 0 94.57 4.14
-8 0 0 105.52 4.64
9 0 0 15.23 1.71
-9 0 0 12.34 2.01
-9 0 0 16.41 1.44
-9 0 0 12.63 1.67
-1 -1 0 26.65 0.91
1 -1 0 21.09 1.03
1 -1 0 25.48 1.02
1 -1 0 24.71 0.98
-1 -1 0 25.55 1.03
1 -1 0 21.75 0.90
-1 -1 0 22.90 0.94
1 -1 0 27.49 1.00
1 -1 0 23.46 0.99
1 -1 0 23.62 0.92
-1 -1 0 26.33 1.01
1 -1 0 26.37 0.97
-1 -1 0 27.16 0.98
1 1 0 26.56 0.95
1 1 0 23.25 1.01
1 1 0 24.14 0.89
1 1 0 27.60 1.01
-1 1 0 26.41 1.01
1 1 0 24.36 0.99
-1 1 0 25.95 0.91
1 1 0 24.49 0.95
1 1 0 24.19 0.90
-1 1 0 25.97 0.90
-1 1 0 25.80 0.97
-1 1 0 23.89 0.96
2 -1 0 239.30 8.07
2 -1 0 240.86 8.46
-2 -1 0 249.51 9.20
-2 -1 0 253.92 8.82
2 -1 0 249.66 8.03
2 -1 0 255.15 8.81
2 -1 0 259.30 7.98
2 -1 0 245.18 8.19
2 -1 0 251.58 8.48
2 -1 0 248.27 9.07
-2 -1 0 263.13 8.45
-2 -1 0 257.34 8.04
2 -1 0 267.96 8.52
-2 -1 0 253.21 8.92
-2 -1 0 264.15 9.20
-2 -1 0 253.77 8.89
2 -1 0 240.91 9.12
2 -1 0 252.72 9.15
2 -1 0 246.11 8.44
2 -1 0 261.37 8.67
2 -1 0 250.69 8.59
2 -1 0 248.75 9.22
2 -1 0 252.86 8.39
-2 -1 0 262.36 9.09
2 -1 0 254.23 8.22
2 -1 0 254.95 8.20
2 -1 0 257.08 8.75
-2 -1 0 245.62 9.19
-2 -1 0 258.19 8.45
-2 -1 0 261.15 8.19
-2 -1 0 259.76 8.71
-2 -1 0 248.94 8.46
2 -1 0 247.18 8.86
-2 -1 0 260.36 8.91
-2 -1 0 257.09 9.06
2 -1 0 252.67 8.94
-2 -1 0 260.89 8.64
-2 -1 0 256.20 8.54
-2 -1 0 251.20 8.31
-2 -1 0 258.71 8.46
2 1 0 257.52 8.56
2 1 0 252.05 9.22
-2 1 0 251.04 9.08
2 1 0 263.63 8.45
2 1 0 251.43 7.98
-2 1 0 247.10 8.87
-2 1 0 254.63 8.81
2 1 0 256.47 8.94
2 1 0 253.60 8.93
2 1 0 250.60 8.65
-2 1 0 254.51 8.19
-2 1 0 258.20 8.74
2 1 0 259.80 9.11
2 1 0 255.86 9.07
2 1 0 252.27 8.44
-2 1 0 254.85 9.20
-2 1 0 252.66 8.40
2 1 0 252.95 8.20
2 1 0 256.54 9.11
2 1 0 264.79 9.10
-2 1 0 254.21 8.17
2 1 0 254.09 8.72
-2 1 0 266.42 9.06
2 1 0 255.86 8.07
-2 1 0 264.39 8.52
-2 1 0 265.33 8.91
2 1 0 249.79 8.87
2 1 0 256.21 8.30
2 1 0 246.88 8.44
-2 1 0 257.96 8.47
-2 1 0 255.03 8.64
-2 1 0 255.29 9.24
-2 1 0 256.39 8.07
2 1 0 254.63 8.81
-2 1 0 257.71 8.49
-2 1 0 265.12 9.07
-2 1 0 262.51 8.48
2 1 0 249.99 8.02
-2 1 0 252.81 7.98
2 1 0 258.36 8.20
-2 1 0 251.41 8.47
2 1 0 249.01 8.19
-2 1 0 265.11 9.14
3 -1 0 148.57 5.22
-3 -1 0 150.29 5.20
3 -1 0 151.25 4.92
-3 -1 0 148.06 5.55
3 -1 0 153.18 5.32
3 -1 0 145.62 5.30
3 -1 0 150.92 5.50
3 -1 0 149.76 5.25
3 -1 0 150.42 5.57
3 -1 0 152.81 5.42
3 -1 0 148.83 4.92
3 -1 0 146.69 5.24
-3 -1 0 152.48 5.52
-3 -1 0 148.97 4.99
-3 -1 0 152.52 5.36
3 -1 0 154.57 5.46
-3 -1 0 153.72 5.36
-3 -1 0 155.93 5.24
3 -1 0 147.23 4.96
-3 -1 0 147.44 5.53
-3 -1 0 156.04 5.23
-3 -1 0 153.17 4.91
3 -1 0 151.89 5.41
-3 -1 0 150.76 5.54
-3 -1 0 148.19 4.91
-3 -1 0 154.65 5.60
-3 -1 0 146.41 5.24
3 -1 0 153.40 5.64
-3 -1 0 148.69 5.26
-3 -1 0 146.41 5.16
3 -1 0 147.93 5.00
3 -1 0 147.92 5.21
3 -1 0 144.79 5.04
3 -1 0 144.72 5.62
3 -1 0 152.83 5.69
3 -1 0 154.81 5.61
-3 -1 0 148.99 5.57
3 -1 0 149.91 5.03
3 1 0 146.76 5.62
-3 1 0 140.85 5.56
-3 1 0 149.30 5.24
-3 1 0 150.59 5.12
-3 1 0 144.63 5.25
3 1 0 153.13 5.02
-3 1 0 151.73 5.01
-3 1 0 156.35 5.44
-3 1 0 153.34 4.94
-3 1 0 152.11 5.24
-3 1 0 148.85 4.95
-3 1 0 150.47 5.33
3 1 0 148.48 5.58
3 1 0 151.89 5.38
3 1 0 152.47 5.19
-3 1 0 156.83 5.65
3 1 0 157.43 5.67
3 1 0 153.26 4.96
3 1 0 154.87 5.60
-3 1 0 151.51 5.28
-3 1 0 150.10 5.62
-3 1 0 146.68 5.55
3 1 0 149.06 5.00
3 1 0 144.14 5.43
-3 1 0 155.64 5.56
-3 1 0 147.77 5.25
-3 1 0 154.58 5.39
3 1 0 151.66 5.23
3 1 0 151.51 5.22
3 1 0 151.63 5.30
3 1 0 147.69 4.93
3 1 0 150.01 4.91
3 1 0 153.75 5.55
3 1 0 147.99 5.02
-3 1 0 145.59 5.40
3 1 0 143.23 5.26
3 1 0 146.96 5.49
3 1 0 149.08 5.13
3 1 0 146.99 5.49
-4 -1 0 44.63 1.99
-4 -1 0 44.84 2.12
4 -1 0 42.17 2.02
4 -1 0 47.50 2.01
4 -1 0 44.31 1.85
-4 -1 0 44.74 1.91
-4 -1 0 42.22 1.86
-4 -1 0 45.55 1.94
-4 -1 0 44.23 1.75
4 -1 0 46.44 2.03
4 -1 0 41.83 1.99
4 -1 0 42.36 2.08
4 -1 0 45.98 1.85
-4 -1 0 42.04 1.97
-4 -1 0 45.20 1.78
-4 -1 0 45.34 2.11
-4 -1 0 44.17 1.78
-4 -1 0 45.46 1.99
4 -1 0 41.19 1.93
4 -1 0 43.13 2.19
4 -1 0 46.06 2.11
-4 -1 0 47.38 2.04
-4 -1 0 43.59 1.97
4 -1 0 45.73 2.02
4 -1 0 46.43 2.00
4 -1 0 45.93 1.82
4 -1 0 44.51 1.94
4 -1 0 44.55 2.00
-4 -1 0 42.54 2.18
-4 -1 0 43.92 1.87
4 -1 0 43.56 2.22
4 -1 0 41.80 1.92
4 -1 0 43.29 1.83
4 -1 0 42.65 2.01
4 -1 0 47.11 1.82
4 -1 0 44.21 2.07
-4 -1 0 46.25 2.09
4 -1 0 42.96 1.85
4 1 0 46.65 1.87
-4 1 0 43.23 2.00
-4 1 0 45.25 1.89
-4 1 0 43.90 1.95
-4 1 0 44.78 2.11
-4 1 0 44.82 2.01
-4 1 0 43.56 2.06
4 1 0 44.05 2.05
-4 1 0 40.94 1.98
4 1 0 44.56 1.82
4 1 0 44.27 2.16
4 1 0 43.98 1.98
4 1 0 46.59 2.18
4 1 0 45.38 2.10
4 1 0 44.19 2.01
-4 1 0 46.74 1.91
4 1 0 44.08 2.09
4 1 0 41.46 1.96
4 1 0 43.22 1.91
4 1 0 43.45 1.82
4 1 0 46.36 2.01
-4 1 0 41.44 1.83
-4 1 0 45.40 1.79
4 1 0 45.69 1.95
4 1 0 41.71 1.95
-4 1 0 48.50 2.04
-4 1 0 40.44 2.20
-4 1 0 42.59 2.01
4 1 0 44.02 1.79
-4 1 0 44.72 1.81
4 1 0 42.49 1.77
4 1 0 46.98 1.98
4 1 0 41.74 1.90
4 1 0 42.40 1.92
-4 1 0 44.28 1.96
-4 1 0 45.29 1.89
-4 1 0 38.25 2.02
4 1 0 44.74 1.84
-4 1 0 44.83 1.75
4 1 0 43.13 1.96
5 -1 0 17.74 1.16
5 -1 0 19.32 1.25
5 -1 0 21.82 1.30
-5 -1 0 17.76 1.12
-5 -1 0 16.71 1.26
5 -1 0 20.23 1.57
5 -1 0 19.57 1.36
5 -1 0 16.52 1.15
-5 -1 0 19.09 1.07
-5 -1 0 20.62 1.35
-5 -1 0 18.12 1.16
5 -1 0 19.35 1.24
5 -1 0 18.08 1.40
-5 -1 0 17.43 1.24
-5 -1 0 17.27 1.33
5 -1 0 19.83 1.25
5 -1 0 19.63 1.52
5 -1 0 22.21 1.43
-5 -1 0 19.72 1.48
5 -1 0 20.41 1.30
5 -1 0 17.61 1.22
5 -1 0 19.57 1.41
-5 -1 0 19.21 1.06
5 -1 0 18.76 1.37
5 -1 0 18.37 1.17
-5 -1 0 16.73 1.11
-5 -1 0 17.93 1.39
5 -1 0 15.79 1.28
-5 -1 0 20.19 1.11
-5 -1 0 17.19 1.09
-5 -1 0 17.45 1.34
5 -1 0 20.84 1.20
5 -1 0 17.13 1.26
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7 1 0 12.10 1.35
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8 -1 0 11.89 1.49
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8 1 0 13.12 1.52
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8 1 0 12.95 1.45
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-8 1 0 12.35 1.72
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9 -1 0 10.30 1.50
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9 1 0 10.28 1.51
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0 -2 0 0.12 0.10
0 -2 0 0.01 0.04
0 -2 0 0.04 0.07
0 -2 0 -0.06 0.06
0 -2 0 0.11 0.09
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1 -2 0 7.71 0.48
1 -2 0 7.09 0.48
1 -2 0 7.51 0.40
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1 -2 0 7.34 0.48
1 -2 0 7.47 0.41
1 -2 0 6.94 0.43
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1 -2 0 7.02 0.40
1 -2 0 7.71 0.50
1 -2 0 7.46 0.44
1 -2 0 7.77 0.44
1 -2 0 8.63 0.50
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1 -2 0 7.47 0.49
1 -2 0 6.60 0.45
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1 -2 0 7.30 0.49
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1 -2 0 7.14 0.50
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1 2 0 7.72 0.42
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3 2 0 502.48 16.28
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3 2 0 471.05 17.81
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3 2 0 492.91 16.94
3 2 0 505.86 15.82
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4 -2 0 89.10 3.49
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4 -2 0 99.32 3.56
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4 2 0 89.01 3.48
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4 2 0 96.48 3.64
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4 2 0 90.27 3.32
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4 2 0 92.56 3.74
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4 2 0 87.81 3.40
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4 2 0 88.14 3.48
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4 2 0 94.68 3.40
4 2 0 89.11 3.70
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4 2 0 87.21 3.23
4 2 0 84.31 3.54
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4 2 0 89.80 3.65
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4 2 0 94.31 3.33
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4 2 0 89.71 3.58
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5 -2 0 85.52 3.43
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5 -2 0 95.06 3.41
5 -2 0 88.15 3.58
5 -2 0 84.31 3.63
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5 -2 0 91.81 3.63
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5 -2 0 88.53 3.75
5 -2 0 91.02 3.80
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5 -2 0 86.44 3.38
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5 -2 0 87.63 3.72
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5 -2 0 95.12 4.05
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5 2 0 88.55 3.50
5 2 0 89.77 3.32
5 2 0 92.68 3.52
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5 2 0 87.19 3.62
5 2 0 90.94 3.86
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5 2 0 88.54 3.74
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5 2 0 89.46 3.68
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5 2 0 90.35 3.37
5 2 0 96.99 3.65
5 2 0 87.39 3.57
5 2 0 95.02 3.90
5 2 0 92.35 3.42
6 -2 0 32.27 1.86
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-6 -2 0 30.34 1.96
6 -2 0 39.12 1.89
-6 -2 0 33.52 1.65
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6 -2 0 33.51 1.95
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6 -2 0 30.41 2.08
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6 -2 0 34.24 1.79
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6 -2 0 32.79 1.93
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6 -2 0 33.42 1.81
6 -2 0 33.98 2.01
6 -2 0 31.25 1.84
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6 -2 0 35.09 2.16
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6 -2 0 35.71 1.96
6 2 0 31.39 1.88
6 2 0 34.86 1.89
6 2 0 37.35 2.11
6 2 0 31.89 1.85
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6 2 0 37.29 2.06
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6 2 0 28.48 1.87
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6 2 0 29.96 1.90
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6 2 0 29.08 1.83
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6 2 0 32.92 1.85
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6 2 0 34.97 1.82
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6 2 0 33.01 1.78
7 -2 0 12.75 1.33
7 -2 0 9.38 1.27
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7 2 0 11.51 1.25
7 2 0 11.26 1.33
7 2 0 10.45 1.33
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7 2 0 12.46 1.29
-8 -2 0 93.67 3.72
-8 -2 0 88.80 4.14
8 -2 0 95.21 4.33
-8 -2 0 90.53 3.88
-8 -2 0 95.30 4.68
8 -2 0 89.10 4.23
-8 -2 0 95.80 4.35
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-8 2 0 94.28 3.86
8 2 0 95.07 4.27
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8 2 0 92.69 4.40
-8 2 0 89.62 3.31
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9 -2 0 5.71 1.31
-9 -2 0 4.96 1.35
-9 -2 0 5.91 1.72
-9 2 0 5.12 1.41
9 2 0 7.74 1.38
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0 -3 0 0.12 0.17
0 -3 0 0.61 0.21
0 -3 0 -0.14 0.14
0 -3 0 0.02 0.19
0 -3 0 0.32 0.18
0 -3 0 0.03 0.24
0 -3 0 0.02 0.21
0 -3 0 0.05 0.20
0 -3 0 0.17 0.25
0 -3 0 0.00 0.21
0 -3 0 0.16 0.21
0 -3 0 0.32 0.24
0 -3 0 0.39 0.14
0 3 0 -0.35 0.31
0 3 0 0.42 0.24
0 3 0 0.46 0.23
0 3 0 0.76 0.26
0 3 0 0.21 0.26
0 3 0 0.50 0.28
0 3 0 0.25 0.22
0 3 0 0.19 0.22
0 3 0 0.23 0.15
0 3 0 0.11 0.17
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3 -3 0 46.27 1.84
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5 3 0 89.66 4.03
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6 -3 0 87.89 3.79
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6 3 0 79.82 3.75
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6 3 0 95.53 3.62
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6 3 0 86.54 3.64
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7 -3 0 25.79 1.97
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7 -3 0 29.78 1.89
7 -3 0 26.97 1.86
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7 3 0 26.20 1.83
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8 -3 0 4.32 1.10
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0 -4 0 64.50 2.63
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0 -4 0 69.00 2.33
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4 -5 0 39.91 1.75
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4 -5 0 40.89 2.25
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0 5 -11 -1.67 1.15
0 5 -11 0.13 1.00
1 5 11 13.45 1.33
-1 5 -11 14.25 2.00
-2 5 -11 1.37 1.41
2 5 11 1.00 0.86
-5 -6 11 6.53 1.79
5 -6 -11 5.90 1.69
5 -6 -11 5.67 1.49
5 6 -11 7.50 1.41
5 6 -11 8.43 2.32
-5 6 11 9.17 1.70
5 6 -11 5.12 1.66
-4 -6 11 0.03 1.34
4 -6 -11 -0.06 1.31
4 6 -11 0.47 1.19
4 6 -11 0.34 1.27
4 6 -11 2.05 1.45
-4 6 11 0.31 1.24
4 6 -11 -0.06 0.97
4 6 -11 1.27 1.09
-3 -6 11 6.75 1.53
3 -6 -11 7.22 1.59
3 -6 -11 3.38 1.36
3 6 -11 7.00 1.14
3 6 -11 3.16 1.53
-3 6 11 5.48 1.37
3 6 -11 4.97 1.43
2 -6 -11 15.84 1.81
2 -6 -11 18.99 1.81
-2 -6 11 11.85 1.78
-2 6 11 16.45 1.69
2 6 -11 13.67 1.98
2 6 -11 16.86 1.79
2 6 -11 15.96 2.09
1 -6 -11 1.86 1.12
-1 -6 11 1.45 1.18
1 -6 -11 3.12 1.22
1 6 -11 2.23 1.20
-1 6 11 0.48 1.01
1 6 -11 0.79 1.35
1 6 -11 1.97 1.44
0 -6 11 0.62 1.14
0 6 -11 -0.26 0.99
0 6 -11 1.11 1.38
0 6 11 1.50 0.97
0 6 -11 1.08 1.21
1 6 11 23.62 1.80
-1 6 -11 23.07 2.39
-1 6 -11 24.32 1.83
4 -7 -11 32.48 2.64
-4 -7 11 29.15 2.64
4 7 -11 30.38 2.11
4 7 -11 30.49 2.54
-4 7 11 33.90 2.59
4 7 -11 32.67 2.00
4 7 -11 32.15 2.46
3 -7 -11 -0.83 1.19
-3 -7 11 0.77 1.26
3 -7 -11 -1.57 1.27
-3 7 11 0.24 1.12
3 7 -11 0.14 1.35
3 7 -11 0.74 0.96
3 7 -11 0.90 1.23
2 -7 -11 3.58 1.41
-2 -7 11 2.19 1.31
2 -7 -11 0.00 1.15
2 7 -11 2.41 1.62
2 7 -11 3.08 1.26
2 7 -11 1.40 1.41
-2 7 11 -0.04 1.04
1 -7 -11 28.32 2.11
1 -7 -11 28.34 2.24
-1 -7 11 21.14 2.17
1 7 -11 24.25 2.44
1 7 -11 22.47 2.38
1 7 -11 24.64 2.01
-1 7 11 25.28 2.04
0 7 11 3.07 1.09
0 7 -11 6.08 1.61
0 7 -11 5.77 1.29
-1 7 -11 10.39 1.38
4 -8 -11 -0.12 1.33
-4 -8 11 1.96 1.57
4 8 -11 2.62 1.21
4 8 -11 3.71 1.17
4 8 -11 3.79 1.56
-3 -8 11 2.34 1.46
3 -8 -11 0.59 1.29
3 8 -11 1.10 1.33
-2 -8 11 1.77 1.33
2 -8 -11 0.68 1.23
-2 8 11 1.53 1.12
2 8 -11 2.10 1.30
1 -8 -11 -1.54 1.08
-1 -8 11 0.09 1.26
1 8 -11 -0.18 1.14
1 8 -11 0.44 1.63
0 8 -11 -0.91 1.07
-1 8 -11 4.81 1.26
4 -9 -11 15.06 2.01
-4 -9 11 11.21 2.07
4 9 -11 16.63 1.54
4 9 -11 14.38 2.06
3 -9 -11 12.59 1.85
-3 -9 11 8.56 1.91
3 9 -11 10.09 1.78
3 9 -11 12.53 1.37
2 -9 -11 1.85 1.38
2 9 -11 0.36 1.27
1 -9 -11 17.64 1.92
1 9 -11 13.14 1.78
0 9 -11 9.97 1.60
3 -10 -11 0.76 1.40
3 10 -11 1.00 0.87
3 10 -11 -0.39 1.35
2 -10 -11 0.66 1.36
2 10 -11 0.51 1.32
2 10 -11 -0.94 0.80
1 -10 -11 0.84 1.38
1 10 -11 1.26 1.33
0 10 -11 0.63 1.30
2 -11 -11 18.21 2.20
2 11 -11 16.25 1.41
2 11 -11 20.79 2.21
1 -11 -11 13.91 2.04
1 11 -11 11.68 1.86
3 0 -12 9.24 1.57
2 0 -12 3.89 1.26
1 0 -12 24.59 1.96
3 -1 -12 -0.03 1.17
3 1 -12 -0.92 1.18
2 -1 -12 1.47 1.15
2 1 -12 -1.01 1.10
1 -1 -12 7.86 1.34
1 1 -12 5.62 1.27
3 -2 -12 2.60 1.33
3 2 -12 2.75 1.35
2 -2 -12 8.07 1.41
2 2 -12 5.12 1.34
1 -2 -12 20.86 1.75
1 2 -12 18.06 1.70
3 -3 -12 10.33 1.64
3 3 -12 8.65 1.60
2 -3 -12 19.04 1.82
2 3 -12 17.65 1.84
1 -3 -12 7.81 1.34
1 3 -12 5.17 1.31
3 -4 -12 -0.79 1.15
3 4 -12 0.53 1.31
2 -4 -12 4.49 1.35
2 4 -12 3.44 1.34
1 -4 -12 -0.80 1.03
1 4 -12 -0.28 1.13
2 -5 -12 12.19 1.74
2 5 -12 17.05 1.86
1 -5 -12 4.28 1.26
1 5 -12 1.47 1.26
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 15732
_shelx_res_file
;
CK001_0m.res created by SHELXL-2014/7
TITL CK001_0m in P2(1)/c
CELL 0.71073 7.0415 17.9349 9.0148 90.000 100.812 90.000
ZERR 2.00 0.0003 0.0008 0.0005 0.000 0.002 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O Br Sn
UNIT 20 52 4 8 8 4
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
OMIT 0 1 1
OMIT 0 2 0
OMIT 0 2 1
OMIT -3 56
L.S. 10
ACTA
BOND $H
FMAP 2
PLAN 5
EQIV $1 -x+1, -y+1, -z
HTAB O1 Br1_$1
HTAB
SIZE 0.118 0.164 0.264
TEMP 100
WGHT 0.020100 2.295800
EXTI 0.000971
FVAR 0.10938 0.05613 0.07765 0.05114
MOLE 1
SN1 6 0.130072 0.555178 0.140303 11.00000 0.01125 0.01715 =
0.01884 -0.00585 0.00092 0.00173
C1 1 0.065959 0.599332 0.356594 11.00000 0.00713 0.04541 =
0.00855 -0.00850 0.00228 0.00535
AFIX 23
H11 2 0.071449 0.653364 0.355182 11.00000 31.00000
H12 2 -0.064201 0.584962 0.365590 11.00000 31.00000
AFIX 0
C2 1 0.204177 0.571193 0.489727 11.00000 0.03902 0.09874 =
0.02622 -0.01946 0.00464 0.00008
AFIX 137
H21 2 0.204337 0.517669 0.488613 11.00000 31.00000
H22 2 0.165963 0.588502 0.580539 11.00000 31.00000
H23 2 0.331607 0.589213 0.486118 11.00000 31.00000
AFIX 0
BR1 5 0.501843 0.586192 0.176456 11.00000 0.01178 0.02018 =
0.02940 -0.00779 0.00265 0.00052
BR2 5 0.043852 0.677753 -0.008914 11.00000 0.02073 0.01634 =
0.03855 -0.00237 -0.00257 0.00282
O1 4 0.141165 0.498902 -0.058536 11.00000 0.01148 0.02103 =
0.02117 -0.00741 0.00314 0.00096
AFIX 3
H1 2 0.259000 0.482417 -0.087000 11.00000 41.00000
AFIX 0
O2 4 0.219897 0.449258 0.249318 11.00000 0.01899 0.02647 =
0.02183 0.00013 0.00243 0.00197
N1 3 0.391634 0.342688 0.284345 11.00000 0.02375 0.02399 =
0.02475 0.00608 -0.00282 -0.00172
C3 1 0.350316 0.406929 0.219152 11.00000 0.02005 0.01939 =
0.01951 -0.00050 -0.00204 -0.00229
AFIX 43
H3 2 0.420378 0.422325 0.146864 11.00000 21.00000
AFIX 0
C4 1 0.281248 0.314543 0.393940 11.00000 0.04692 0.04637 =
0.04573 0.02569 0.01091 -0.00212
AFIX 137
H41 2 0.340266 0.330978 0.493257 11.00000 21.00000
H42 2 0.279548 0.261037 0.391039 11.00000 21.00000
H43 2 0.151204 0.333072 0.369729 11.00000 21.00000
AFIX 0
C5 1 0.545393 0.295692 0.246734 11.00000 0.04222 0.02309 =
0.04836 0.00469 -0.00030 0.01116
AFIX 137
H51 2 0.602264 0.319759 0.170544 11.00000 21.00000
H52 2 0.492383 0.248492 0.209499 11.00000 21.00000
H53 2 0.642546 0.287951 0.335448 11.00000 21.00000
AFIX 0
HKLF 4
REM CK001_0m in P2(1)/c
REM R1 = 0.0181 for 2455 Fo > 4sig(Fo) and 0.0220 for all 2687 data
REM 107 parameters refined using 0 restraints
END
WGHT 0.0202 2.2887
REM Instructions for potential hydrogen bonds
HTAB O1 Br1_$1
HTAB C3 Br1
HTAB C3 Br1_$1
EQIV $2 -x, y-1/2, -z+1/2
HTAB C4 Br2_$2
HTAB C5 Br2_$1
EQIV $3 -x+1, y-1/2, -z+1/2
HTAB C5 Br1_$3
REM Highest difference peak 1.074, deepest hole -0.499, 1-sigma level 0.104
Q1 1 0.0551 0.6268 0.3473 11.00000 0.05 1.07
Q2 1 0.0921 0.5913 0.4062 11.00000 0.05 1.02
Q3 1 0.0355 0.5817 0.3262 11.00000 0.05 1.00
Q4 1 0.1459 0.5764 0.0762 11.00000 0.05 0.60
Q5 1 0.4975 0.6108 0.1006 11.00000 0.05 0.47
;
_shelx_res_checksum 11734
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.13007(2) 0.55518(2) 0.14030(2) 0.01599(6) Uani d 1 . .
C C1 0.0660(3) 0.59933(18) 0.3566(3) 0.0203(6) Uani d 1 . .
H H11 0.0714 0.6534 0.3552 0.078(7) Uiso calc 1 . .
H H12 -0.0642 0.5850 0.3656 0.078(7) Uiso calc 1 . .
C C2 0.2042(6) 0.5712(3) 0.4897(4) 0.0549(12) Uani d 1 . .
H H21 0.2043 0.5177 0.4886 0.078(7) Uiso calc 1 . .
H H22 0.1660 0.5885 0.5805 0.078(7) Uiso calc 1 . .
H H23 0.3316 0.5892 0.4861 0.078(7) Uiso calc 1 . .
Br Br1 0.50184(4) 0.58619(2) 0.17646(3) 0.02061(8) Uani d 1 . .
Br Br2 0.04385(4) 0.67775(2) -0.00891(4) 0.02626(8) Uani d 1 . .
O O1 0.1412(2) 0.49890(10) -0.0585(2) 0.0179(4) Uani d 1 . .
H H1 0.2590 0.4824 -0.0870 0.051(12) Uiso d 1 . .
O O2 0.2199(3) 0.44926(11) 0.2493(2) 0.0226(4) Uani d 1 . .
N N1 0.3916(4) 0.34269(14) 0.2843(3) 0.0251(5) Uani d 1 . .
C C3 0.3503(4) 0.40693(15) 0.2192(3) 0.0204(5) Uani d 1 . .
H H3 0.4204 0.4223 0.1469 0.056(5) Uiso calc 1 . .
C C4 0.2812(6) 0.3145(2) 0.3939(5) 0.0461(10) Uani d 1 . .
H H41 0.3403 0.3310 0.4933 0.056(5) Uiso calc 1 . .
H H42 0.2795 0.2610 0.3910 0.056(5) Uiso calc 1 . .
H H43 0.1512 0.3331 0.3697 0.056(5) Uiso calc 1 . .
C C5 0.5454(5) 0.29569(19) 0.2467(4) 0.0390(8) Uani d 1 . .
H H51 0.6023 0.3198 0.1705 0.056(5) Uiso calc 1 . .
H H52 0.4924 0.2485 0.2095 0.056(5) Uiso calc 1 . .
H H53 0.6425 0.2880 0.3354 0.056(5) Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn1 0.01125(9) 0.01715(10) 0.01884(10) 0.00173(6) 0.00092(7) -0.00585(7)
C1 0.0071(10) 0.0454(17) 0.0086(12) 0.0054(11) 0.0023(9) -0.0085(11)
C2 0.039(2) 0.099(4) 0.0262(19) 0.000(2) 0.0046(16) -0.019(2)
Br1 0.01178(12) 0.02018(14) 0.02940(16) 0.00052(9) 0.00265(10) -0.00779(11)
Br2 0.02073(14) 0.01634(14) 0.03855(18) 0.00282(10) -0.00257(12) -0.00237(11)
O1 0.0115(8) 0.0210(10) 0.0212(10) 0.0010(7) 0.0031(7) -0.0074(8)
O2 0.0190(9) 0.0265(10) 0.0218(10) 0.0020(8) 0.0024(8) 0.0001(8)
N1 0.0238(12) 0.0240(13) 0.0248(13) -0.0017(10) -0.0028(10) 0.0061(10)
C3 0.0200(13) 0.0194(13) 0.0195(14) -0.0023(10) -0.0020(11) -0.0005(11)
C4 0.047(2) 0.046(2) 0.046(2) -0.0021(17) 0.0109(18) 0.0257(18)
C5 0.0422(19) 0.0231(16) 0.048(2) 0.0112(14) -0.0003(16) 0.0047(15)
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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Sn1 O1 . 3_565 70.01(8) yes
O1 Sn1 O2 . . 84.87(8) ?
O1 Sn1 O2 3_565 . 85.71(7) ?
O1 Sn1 C1 . . 167.78(9) ?
O1 Sn1 C1 3_565 . 98.51(8) ?
O2 Sn1 C1 . . 90.26(10) ?
O1 Sn1 Br2 . . 90.42(5) ?
O1 Sn1 Br2 3_565 . 95.65(5) ?
O2 Sn1 Br2 . . 174.34(5) ?
C1 Sn1 Br2 . . 94.97(8) ?
O1 Sn1 Br1 . . 90.69(5) ?
O1 Sn1 Br1 3_565 . 159.59(5) ?
O2 Sn1 Br1 . . 86.02(5) ?
C1 Sn1 Br1 . . 100.16(7) ?
Br2 Sn1 Br1 . . 90.900(11) ?
C2 C1 Sn1 . . 112.1(2) ?
C2 C1 H11 . . 109.2 ?
Sn1 C1 H11 . . 109.2 ?
C2 C1 H12 . . 109.2 ?
Sn1 C1 H12 . . 109.2 ?
H11 C1 H12 . . 107.9 ?
C1 C2 H21 . . 109.5 ?
C1 C2 H22 . . 109.5 ?
H21 C2 H22 . . 109.5 ?
C1 C2 H23 . . 109.5 ?
H21 C2 H23 . . 109.5 ?
H22 C2 H23 . . 109.5 ?
Sn1 O1 Sn1 . 3_565 109.99(8) yes
Sn1 O1 H1 . . 123.8 ?
Sn1 O1 H1 3_565 . 121.8 ?
C3 O2 Sn1 . . 126.16(18) ?
C3 N1 C4 . . 120.7(3) ?
C3 N1 C5 . . 121.2(3) ?
C4 N1 C5 . . 118.0(3) ?
O2 C3 N1 . . 123.1(3) ?
O2 C3 H3 . . 118.4 ?
N1 C3 H3 . . 118.4 ?
N1 C4 H41 . . 109.5 ?
N1 C4 H42 . . 109.5 ?
H41 C4 H42 . . 109.5 ?
N1 C4 H43 . . 109.5 ?
H41 C4 H43 . . 109.5 ?
H42 C4 H43 . . 109.5 ?
N1 C5 H51 . . 109.5 ?
N1 C5 H52 . . 109.5 ?
H51 C5 H52 . . 109.5 ?
N1 C5 H53 . . 109.5 ?
H51 C5 H53 . . 109.5 ?
H52 C5 H53 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O1 . 2.071(2) yes
Sn1 O1 3_565 2.146(2) yes
Sn1 O2 . 2.177(2) ?
Sn1 C1 . 2.228(2) ?
Sn1 Br2 . 2.5893(4) yes
Sn1 Br1 . 2.6360(3) yes
C1 C2 . 1.485(5) ?
C1 H11 . 0.9700 ?
C1 H12 . 0.9700 ?
C2 H21 . 0.9600 ?
C2 H22 . 0.9600 ?
C2 H23 . 0.9600 ?
O1 Sn1 3_565 2.146(2) ?
O1 H1 . 0.9600 ?
O2 C3 . 1.260(3) ?
N1 C3 . 1.301(4) ?
N1 C4 . 1.457(4) ?
N1 C5 . 1.461(4) ?
C3 H3 . 0.9300 ?
C4 H41 . 0.9600 ?
C4 H42 . 0.9600 ?
C4 H43 . 0.9600 ?
C5 H51 . 0.9600 ?
C5 H52 . 0.9600 ?
C5 H53 . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 Br1 3_665 0.96 2.35 3.283(2) 164.8