#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/80/4318079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4318079
loop_
_publ_author_name
'Emiko Fujiwara'
'Victor Gritsenko'
'Hideki Fujiwara'
'Itaru Tamura'
'Hayao Kobayashi'
'Madoka Tokumoto'
'Akiko Kobayashi'
_publ_contact_author
;
Prof. Hayao Kobayashi
Institute for Molecular Science
Myodaiji, Okazaki 444-8585
Japan
;
_publ_contact_author_email       ' hayao@ims.ac.jp '
_publ_contact_author_fax         ' +81-564-54-2254 '
_publ_contact_author_phone       ' +81-564-55-7410 '
_publ_section_title
;
 Magnetic Molecular Conductors Based on BETS Molecules and Divalent
 Magnetic Anions [BETS = Bis(ethylenedithio)tetraselenafulvalene]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3230
_journal_page_last               3238
_journal_paper_doi               10.1021/ic011160u
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C11 H11 Br Mn0.25 O0.5 S4 Se4'
_chemical_formula_weight         688.93
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             'Tue Jan 24 19:19:16 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.771(4)
_cell_length_b                   9.771(4)
_cell_length_c                   75.783(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      10.3
_cell_volume                     7235(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'MAC Science MXC18'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.12690
_diffrn_orient_matrix_UB_12      0.06734
_diffrn_orient_matrix_UB_13      -0.02892
_diffrn_orient_matrix_UB_21      0.05326
_diffrn_orient_matrix_UB_22      0.04313
_diffrn_orient_matrix_UB_23      0.06710
_diffrn_orient_matrix_UB_31      0.01157
_diffrn_orient_matrix_UB_32      -0.11265
_diffrn_orient_matrix_UB_33      0.00840
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  PG(002)
_diffrn_radiation_source         'MAC Science rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.121
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       108
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5048
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.949
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5156.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.978
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/esd_mean        0.0000
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00010|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                1610
_reflns_number_total             5048
_reflns_threshold_expression     >3.5sigma(I)
_cod_data_source_file            ic011160u_3.cif
_cod_data_source_block           theta-(BETS)4MnBr4(EtOH)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_original_formula_sum        'C11 H11 Br Mn0.25 O0.50 S4 Se4 '
_cod_database_code               4318079
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2-y,   +z'
3/4-y,1/4+x,1/4+z
1/4+y,1/4-x,1/4+z
'   -x,   -y,   -z'
'   +x,1/2+y,   -z'
3/4+y,1/4-x,1/4-z
1/4-y,1/4+x,1/4-z
1/2+x,1/2+y,1/2+z
'1/2-x,   -y,1/2+z'
1/4-y,3/4+x,3/4+z
3/4+y,3/4-x,3/4+z
1/2-x,1/2-y,1/2-z
'1/2+x,   +y,1/2-z'
1/4+y,3/4-x,3/4-z
3/4-y,3/4+x,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Br1 1.2914(2) 0.7319(2) 0.10577(3) 0.0850(8) Uani d . 1.00 .
Se1 0.3717(2) 0.6504(2) -0.04268(2) 0.0424(6) Uani d . 1.00 .
Se2 0.3706(2) 0.6512(2) 0.00197(2) 0.0398(6) Uani d . 1.00 .
Se3 0.8724(2) 0.5987(2) 0.02252(2) 0.0399(6) Uani d . 1.00 .
Se4 1.1313(2) 0.4013(2) 0.02213(2) 0.0418(6) Uani d . 1.00 .
Mn1 1.5000 0.7500 0.1250 0.0438(8) Uani d . 0.25 S
S1 0.3660(5) 0.6333(5) -0.08283(5) 0.060(2) Uani d . 1.00 .
S2 0.3563(4) 0.6434(5) 0.04193(5) 0.045(1) Uani d . 1.00 .
S3 0.8616(4) 0.6075(5) 0.06257(5) 0.047(1) Uani d . 1.00 .
S4 1.1497(4) 0.3954(5) 0.06218(5) 0.049(2) Uani d . 1.00 .
O1 0.823(2) 0.102(2) 0.1253(2) 0.033(5) Uiso d . 0.50 .
C1 0.481(2) 0.675(2) -0.0999(2) 0.084(8) Uani d . 1.00 .
C2 0.447(1) 0.706(1) -0.0648(2) 0.035(6) Uani d . 1.00 .
C3 0.5000 0.7500 -0.0295(3) 0.037(7) Uani d . 0.50 S
C4 0.5000 0.7500 -0.0113(3) 0.050(8) Uani d . 0.50 S
C5 0.442(1) 0.711(2) 0.0240(2) 0.034(5) Uani d . 1.00 .
C6 0.469(2) 0.680(2) 0.0600(2) 0.051(6) Uani d . 1.00 .
C7 0.970(2) 0.553(2) 0.0807(2) 0.092(8) Uani d . 1.00 .
C8 1.047(3) 0.444(3) 0.0799(3) 0.19(1) Uani d . 1.00 .
C9 0.946(1) 0.541(2) 0.0442(2) 0.028(5) Uani d . 1.00 .
C10 1.061(1) 0.460(2) 0.0443(2) 0.030(5) Uani d . 1.00 .
C11 1.003(2) 0.498(2) 0.0090(2) 0.044(5) Uani d . 1.00 .
C12 0.934(3) 0.324(3) 0.1250(3) 0.016(7) Uiso d . 0.50 .
C13 0.809(4) 0.235(4) 0.1257(5) 0.07(1) Uiso d . 0.50 .
H1 0.4458 0.6480 -0.1113 0.0507 Uiso calc . 1.00 .
H2 0.5669 0.6236 -0.0984 0.0507 Uiso calc . 1.00 .
H3 0.4208 0.6657 0.0711 0.0507 Uiso calc . 1.00 .
H4 0.5441 0.6149 0.0600 0.0507 Uiso calc . 1.00 .
H5 0.9100 0.5367 0.0906 0.1110 Uiso calc . 1.00 .
H6 1.0286 0.6266 0.0835 0.1110 Uiso calc . 1.00 .
H7 0.9897 0.3681 0.0821 0.2312 Uiso calc . 1.00 .
H8 1.1105 0.4528 0.0897 0.2312 Uiso calc . 1.00 .
H9 0.9881 0.2995 0.1143 0.0111 Uiso calc . 0.50 .
H10 0.9960 0.2982 0.1348 0.0111 Uiso calc . 0.50 .
H11 0.9154 0.4129 0.1252 0.0111 Uiso calc . 0.50 .
H12 0.7697 0.2588 0.1362 0.0740 Uiso calc . 0.50 .
H13 0.7612 0.2611 0.1158 0.0740 Uiso calc . 0.50 .
H14 0.7340 0.0691 0.1255 0.0336 Uiso calc . 0.50 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 176 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 176 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S 0 64 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Se 0 64 -0.093 2.226
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Br 0 16 -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Mn 0 4 0.337 0.728
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 8 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2) Se(1) C(3) 93.5(6) 1_555 1_555 1_555 yes
C(4) Se(2) C(5) 93.8(6) 1_555 1_555 1_555 yes
C(9) Se(3) C(11) 93.5(6) 1_555 1_555 1_555 yes
C(10) Se(4) C(11) 94.5(6) 1_555 1_555 1_555 yes
Br(1) Mn(1) Br(1) 109.66(5) 1_555 1_555 7_575 yes
Br(1) Mn(1) Br(1) 109.66(5) 1_555 1_555 8_745 yes
Br(1) Mn(1) Br(1) 109.10(10) 1_555 1_555 2_865 yes
Br(1) Mn(1) Br(1) 109.10(10) 7_575 1_555 8_745 yes
Br(1) Mn(1) Br(1) 109.66(5) 7_575 1_555 2_865 yes
Br(1) Mn(1) Br(1) 109.66(5) 8_745 1_555 2_865 yes
C(1) S(1) C(2) 100.9(7) 1_555 1_555 1_555 yes
C(5) S(2) C(6) 103.3(7) 1_555 1_555 1_555 yes
C(7) S(3) C(9) 102.7(8) 1_555 1_555 1_555 yes
C(8) S(4) C(10) 102.7(9) 1_555 1_555 1_555 yes
C(12) O(1) C(13) 57(2) 8_645 1_555 1_555 yes
C(12) O(1) H(11) 38(1) 8_645 1_555 8_645 no
C(12) O(1) H(14) 161(2) 8_645 1_555 1_555 no
C(13) O(1) H(11) 19(1) 1_555 1_555 8_645 no
C(13) O(1) H(14) 104(2) 1_555 1_555 1_555 no
H(11) O(1) H(14) 123(2) 8_645 1_555 1_555 no
S(1) C(1) C(1) 112(1) 1_555 1_555 2_665 yes
S(1) C(1) H(1) 111(1) 1_555 1_555 1_555 no
S(1) C(1) H(2) 110(1) 1_555 1_555 1_555 no
C(1) C(1) H(1) 110(1) 2_665 1_555 1_555 no
C(1) C(1) H(2) 106(1) 2_665 1_555 1_555 no
H(1) C(1) H(2) 105(1) 1_555 1_555 1_555 no
Se(1) C(2) S(1) 113.3(7) 1_555 1_555 1_555 yes
Se(1) C(2) C(2) 118.7(4) 1_555 1_555 2_665 yes
S(1) C(2) C(2) 128.1(5) 1_555 1_555 2_665 yes
Se(1) C(3) Se(1) 115.6(10) 1_555 1_555 2_665 yes
Se(1) C(3) C(4) 122.2(5) 1_555 1_555 1_555 yes
Se(1) C(3) C(4) 122.2(5) 2_665 1_555 1_555 yes
Se(2) C(4) Se(2) 115.2(10) 1_555 1_555 2_665 yes
Se(2) C(4) C(3) 122.4(5) 1_555 1_555 1_555 yes
Se(2) C(4) C(3) 122.4(5) 2_665 1_555 1_555 yes
Se(2) C(5) S(2) 113.4(7) 1_555 1_555 1_555 yes
Se(2) C(5) C(5) 118.4(4) 1_555 1_555 2_665 yes
S(2) C(5) C(5) 127.8(5) 1_555 1_555 2_665 yes
S(2) C(6) C(6) 115.6(9) 1_555 1_555 2_665 yes
S(2) C(6) H(3) 109(1) 1_555 1_555 1_555 no
S(2) C(6) H(4) 109(1) 1_555 1_555 1_555 no
C(6) C(6) H(3) 109(1) 2_665 1_555 1_555 no
C(6) C(6) H(4) 107(1) 2_665 1_555 1_555 no
H(3) C(6) H(4) 105(1) 1_555 1_555 1_555 no
S(3) C(7) C(8) 122(1) 1_555 1_555 1_555 yes
S(3) C(7) H(5) 106(1) 1_555 1_555 1_555 no
S(3) C(7) H(6) 107(1) 1_555 1_555 1_555 no
C(8) C(7) H(5) 104(2) 1_555 1_555 1_555 no
C(8) C(7) H(6) 106(2) 1_555 1_555 1_555 no
H(5) C(7) H(6) 109(1) 1_555 1_555 1_555 no
S(4) C(8) C(7) 125(1) 1_555 1_555 1_555 yes
S(4) C(8) H(7) 105(1) 1_555 1_555 1_555 no
S(4) C(8) H(8) 104(2) 1_555 1_555 1_555 no
C(7) C(8) H(7) 106(2) 1_555 1_555 1_555 no
C(7) C(8) H(8) 105(2) 1_555 1_555 1_555 no
H(7) C(8) H(8) 108(2) 1_555 1_555 1_555 no
Se(3) C(9) S(3) 114.0(8) 1_555 1_555 1_555 yes
Se(3) C(9) C(10) 119(1) 1_555 1_555 1_555 yes
S(3) C(9) C(10) 126(1) 1_555 1_555 1_555 yes
Se(4) C(10) S(4) 113.8(8) 1_555 1_555 1_555 yes
Se(4) C(10) C(9) 117.6(10) 1_555 1_555 1_555 yes
S(4) C(10) C(9) 128(1) 1_555 1_555 1_555 yes
Se(3) C(11) Se(4) 115.1(7) 1_555 1_555 1_555 yes
Se(3) C(11) C(11) 119(1) 1_555 1_555 5_765 yes
Se(4) C(11) C(11) 125(1) 1_555 1_555 5_765 yes
O(1) C(12) C(12) 131(3) 7_565 1_555 7_565 yes
O(1) C(12) C(12) 138(3) 7_565 1_555 8_645 yes
O(1) C(12) C(13) 86(2) 7_565 1_555 1_555 yes
O(1) C(12) C(13) 62(2) 7_565 1_555 7_565 yes
O(1) C(12) H(9) 120(2) 7_565 1_555 1_555 no
O(1) C(12) H(9) 130(2) 7_565 1_555 8_645 no
O(1) C(12) H(10) 126(2) 7_565 1_555 1_555 no
O(1) C(12) H(10) 130(2) 7_565 1_555 8_645 no
O(1) C(12) H(11) 26(1) 7_565 1_555 1_555 no
C(12) C(12) C(12) 90.00(2) 7_565 1_555 8_645 yes
C(12) C(12) C(13) 141(2) 7_565 1_555 1_555 yes
C(12) C(12) C(13) 69(2) 7_565 1_555 7_565 yes
C(12) C(12) H(9) 57(1) 7_565 1_555 1_555 no
C(12) C(12) H(9) 79(1) 7_565 1_555 8_645 no
C(12) C(12) H(10) 51(1) 7_565 1_555 1_555 no
C(12) C(12) H(10) 78(1) 7_565 1_555 8_645 no
C(12) C(12) H(11) 105(3) 7_565 1_555 1_555 no
C(12) C(12) C(13) 51(2) 8_645 1_555 1_555 yes
C(12) C(12) C(13) 159(2) 8_645 1_555 7_565 yes
C(12) C(12) H(9) 78(1) 8_645 1_555 1_555 no
C(12) C(12) H(9) 45(1) 8_645 1_555 8_645 no
C(12) C(12) H(10) 77(1) 8_645 1_555 1_555 no
C(12) C(12) H(10) 45(1) 8_645 1_555 8_645 no
C(12) C(12) H(11) 164(3) 8_645 1_555 1_555 no
C(13) C(12) C(13) 149(2) 1_555 1_555 7_565 yes
C(13) C(12) H(9) 108(2) 1_555 1_555 1_555 no
C(13) C(12) H(9) 70(1) 1_555 1_555 8_645 no
C(13) C(12) H(10) 108(2) 1_555 1_555 1_555 no
C(13) C(12) H(10) 75(1) 1_555 1_555 8_645 no
C(13) C(12) H(11) 113(2) 1_555 1_555 1_555 no
C(13) C(12) H(9) 88(2) 7_565 1_555 1_555 no
C(13) C(12) H(9) 128(2) 7_565 1_555 8_645 no
C(13) C(12) H(10) 91(2) 7_565 1_555 1_555 no
C(13) C(12) H(10) 123(2) 7_565 1_555 8_645 no
C(13) C(12) H(11) 35(2) 7_565 1_555 1_555 no
H(9) C(12) H(9) 108(1) 1_555 1_555 8_645 no
H(9) C(12) H(10) 102(2) 1_555 1_555 1_555 no
H(9) C(12) H(10) 35.5(8) 1_555 1_555 8_645 no
H(9) C(12) H(11) 111(2) 1_555 1_555 1_555 no
H(9) C(12) H(10) 38.6(9) 8_645 1_555 1_555 no
H(9) C(12) H(10) 87(1) 8_645 1_555 8_645 no
H(9) C(12) H(11) 135(2) 8_645 1_555 1_555 no
H(10) C(12) H(10) 103(1) 1_555 1_555 8_645 no
H(10) C(12) H(11) 111(2) 1_555 1_555 1_555 no
H(10) C(12) H(11) 137(2) 8_645 1_555 1_555 no
O(1) C(13) C(12) 119(2) 1_555 1_555 1_555 yes
O(1) C(13) C(12) 60(2) 1_555 1_555 8_645 yes
O(1) C(13) H(11) 16(1) 1_555 1_555 8_645 no
O(1) C(13) H(12) 108(3) 1_555 1_555 1_555 no
O(1) C(13) H(13) 108(3) 1_555 1_555 1_555 no
C(12) C(13) C(12) 59(2) 1_555 1_555 8_645 yes
C(12) C(13) H(11) 103(3) 1_555 1_555 8_645 no
C(12) C(13) H(12) 103(3) 1_555 1_555 1_555 no
C(12) C(13) H(13) 102(3) 1_555 1_555 1_555 no
C(12) C(13) H(11) 44(2) 8_645 1_555 8_645 no
C(12) C(13) H(12) 121(3) 8_645 1_555 1_555 no
C(12) C(13) H(13) 122(3) 8_645 1_555 1_555 no
H(11) C(13) H(12) 118(4) 8_645 1_555 1_555 no
H(11) C(13) H(13) 111(4) 8_645 1_555 1_555 no
H(12) C(13) H(13) 115(4) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br(1) Mn(1) 2.512(2) 1_555 1_555 yes
Se(1) C(2) 1.91(1) 1_555 1_555 yes
Se(1) C(3) 1.88(1) 1_555 1_555 yes
Se(2) C(4) 1.88(1) 1_555 1_555 yes
Se(2) C(5) 1.90(1) 1_555 1_555 yes
Se(3) C(9) 1.88(1) 1_555 1_555 yes
Se(3) C(11) 1.91(2) 1_555 1_555 yes
Se(4) C(10) 1.90(1) 1_555 1_555 yes
Se(4) C(11) 1.86(2) 1_555 1_555 yes
S(1) C(1) 1.76(2) 1_555 1_555 yes
S(1) C(2) 1.73(1) 1_555 1_555 yes
S(2) C(5) 1.73(1) 1_555 1_555 yes
S(2) C(6) 1.79(2) 1_555 1_555 yes
S(3) C(7) 1.82(2) 1_555 1_555 yes
S(3) C(9) 1.74(1) 1_555 1_555 yes
S(4) C(8) 1.74(2) 1_555 1_555 yes
S(4) C(10) 1.73(1) 1_555 1_555 yes
O(1) C(12) 1.29(3) 1_555 8_645 yes
O(1) C(13) 1.31(4) 1_555 1_555 yes
C(1) C(1) 1.52(4) 1_555 2_665 yes
C(2) C(2) 1.34(3) 1_555 2_665 yes
C(3) C(4) 1.37(2) 1_555 1_555 yes
C(5) C(5) 1.37(3) 1_555 2_665 yes
C(6) C(6) 1.50(3) 1_555 2_665 yes
C(7) C(8) 1.31(3) 1_555 1_555 yes
C(9) C(10) 1.38(2) 1_555 1_555 yes
C(11) C(11) 1.36(3) 1_555 5_765 yes
C(12) C(12) 1.37(3) 1_555 7_565 yes
C(12) C(12) 1.37(3) 1_555 8_645 yes
C(12) C(13) 1.50(5) 1_555 1_555 yes
C(12) C(13) 1.25(4) 1_555 7_565 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br(1) Mn(1) 2.512(2) 1_555 1_555 ?
Se(1) S(4) 3.553(5) 1_555 6_455 ?
Se(3) C(5) 3.59(1) 1_555 2_665 ?
Se(4) S(2) 3.561(5) 1_555 1_655 ?
S(1) S(3) 3.583(6) 1_555 5_665 ?
S(2) C(10) 3.40(1) 1_555 1_455 ?
S(2) S(4) 3.507(6) 1_555 1_455 ?
S(2) S(3) 3.592(6) 1_555 2_665 ?
S(4) C(2) 3.45(2) 1_555 6_645 ?
C(1) C(13) 3.55(4) 1_555 5_665 ?
C(7) C(13) 3.48(4) 1_555 7_565 ?
C(8) C(13) 3.42(4) 1_555 7_565 ?
C(12) C(13) 2.58(4) 1_555 2_755 ?
