# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_P212121
_database_code_depnum_ccdc_archive 'CCDC 1900786'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Southeast University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Cd, 2(C3 H9 S)'
_chemical_formula_sum            'C6 H18 Br4 Cd S2'
_chemical_formula_weight         586.33

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'
S S 0.1246 0.1234 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.0610(5)
_cell_length_b                   13.2205(9)
_cell_length_c                   14.3990(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1724.87(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3245
_cell_measurement_theta_min      3.001
_cell_measurement_theta_max      31.540

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   0.749
_exptl_transmission_factor_max   0.886
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    10.743
_shelx_estimated_absorpt_T_min   0.330
_shelx_estimated_absorpt_T_max   0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10051
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.656
_diffrn_reflns_theta_max         31.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5766
_reflns_number_gt                3245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     0.808
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.743(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4398
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cd1 Cd 0.92746(9) 0.50427(7) 0.93973(5) 0.0378(2) Uani 1 1 d . . . . .
Br1 Br 0.66043(14) 0.55025(12) 0.89463(9) 0.0545(4) Uani 1 1 d . . . . .
Br2 Br 0.9578(2) 0.31165(11) 0.92679(10) 0.0722(5) Uani 1 1 d . . . . .
Br3 Br 0.97982(14) 0.57459(11) 1.10424(8) 0.0484(4) Uani 1 1 d . . . . .
Br4 Br 1.10595(15) 0.59410(11) 0.82640(8) 0.0528(4) Uani 1 1 d . . . . .
S1 S 0.3758(4) 0.2490(2) 0.7712(2) 0.0423(8) Uani 1 1 d . . . . .
S2 S 0.1179(4) 0.4016(3) 0.63501(19) 0.0449(8) Uani 1 1 d . . . . .
C1 C 0.3731(17) 0.3565(11) 0.8461(9) 0.065(4) Uani 1 1 d . . . . .
H1A H 0.4321 0.4095 0.8197 0.098 Uiso 1 1 calc R U . . .
H1B H 0.4123 0.3381 0.9057 0.098 Uiso 1 1 calc R U . . .
H1C H 0.2733 0.3798 0.8533 0.098 Uiso 1 1 calc R U . . .
C2 C 0.5550(15) 0.2049(13) 0.7877(11) 0.070(4) Uani 1 1 d . . . . .
H2A H 0.5776 0.2045 0.8528 0.104 Uiso 1 1 calc R U . . .
H2B H 0.6231 0.2483 0.7558 0.104 Uiso 1 1 calc R U . . .
H2C H 0.5631 0.1374 0.7635 0.104 Uiso 1 1 calc R U . . .
C3 C 0.2664(15) 0.1605(10) 0.8341(9) 0.049(3) Uani 1 1 d . . . . .
H3A H 0.3002 0.1571 0.8972 0.073 Uiso 1 1 calc R U . . .
H3B H 0.2749 0.0949 0.8059 0.073 Uiso 1 1 calc R U . . .
H3C H 0.1650 0.1817 0.8331 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1399(15) 0.3150(11) 0.5425(9) 0.058(4) Uani 1 1 d . . . . .
H4A H 0.0635 0.3258 0.4974 0.087 Uiso 1 1 calc R U . . .
H4B H 0.1335 0.2472 0.5660 0.087 Uiso 1 1 calc R U . . .
H4C H 0.2345 0.3251 0.5140 0.087 Uiso 1 1 calc R U . . .
C5 C -0.0748(15) 0.3904(11) 0.6591(9) 0.057(4) Uani 1 1 d . . . . .
H5A H -0.0962 0.3228 0.6794 0.086 Uiso 1 1 calc R U . . .
H5B H -0.1301 0.4049 0.6038 0.086 Uiso 1 1 calc R U . . .
H5C H -0.1017 0.4375 0.7069 0.086 Uiso 1 1 calc R U . . .
C6 C 0.1284(15) 0.5223(9) 0.5771(8) 0.053(4) Uani 1 1 d . . . . .
H6A H 0.0512 0.5269 0.5317 0.079 Uiso 1 1 calc R U . . .
H6B H 0.2224 0.5287 0.5470 0.079 Uiso 1 1 calc R U . . .
H6C H 0.1171 0.5756 0.6219 0.079 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0413(5) 0.0334(5) 0.0388(4) -0.0011(4) 0.0041(4) -0.0012(4)
Br1 0.0393(8) 0.0718(11) 0.0524(7) 0.0092(7) -0.0025(6) -0.0034(7)
Br2 0.1079(14) 0.0332(8) 0.0754(10) -0.0005(7) 0.0346(9) 0.0103(8)
Br3 0.0497(8) 0.0542(9) 0.0412(6) -0.0069(6) -0.0035(5) -0.0085(7)
Br4 0.0555(9) 0.0483(9) 0.0545(7) -0.0004(6) 0.0190(6) -0.0117(7)
S1 0.049(2) 0.034(2) 0.0432(16) 0.0012(13) -0.0012(13) 0.0061(16)
S2 0.044(2) 0.041(2) 0.0495(17) 0.0051(14) -0.0076(13) 0.0010(16)
C1 0.073(11) 0.052(10) 0.070(9) -0.011(7) 0.002(7) -0.009(8)
C2 0.041(9) 0.077(13) 0.090(11) 0.000(9) -0.003(7) 0.009(8)
C3 0.056(9) 0.031(8) 0.060(8) -0.003(6) 0.000(7) -0.001(7)
C4 0.050(9) 0.046(10) 0.079(10) -0.010(7) 0.004(7) 0.014(7)
C5 0.055(9) 0.051(10) 0.065(8) 0.004(7) 0.002(6) 0.007(8)
C6 0.065(9) 0.033(8) 0.060(8) 0.012(6) -0.011(6) 0.001(6)

_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
Cd1 Br2 2.5682(17) . ?
Cd1 Br1 2.5778(15) . ?
Cd1 Br4 2.5863(14) . ?
Cd1 Br3 2.5885(14) . ?
S1 C2 1.741(14) . ?
S1 C3 1.781(12) . ?
S1 C1 1.784(14) . ?
S2 C4 1.767(13) . ?
S2 C5 1.786(14) . ?
S2 C6 1.803(12) . ?

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
Br2 Cd1 Br1 108.42(7) . . ?
Br2 Cd1 Br4 110.03(6) . . ?
Br1 Cd1 Br4 108.65(5) . . ?
Br2 Cd1 Br3 113.76(6) . . ?
Br1 Cd1 Br3 108.53(5) . . ?
Br4 Cd1 Br3 107.33(5) . . ?
C2 S1 C3 103.3(7) . . ?
C2 S1 C1 101.4(8) . . ?
C3 S1 C1 102.0(6) . . ?
C4 S2 C5 101.7(7) . . ?
C4 S2 C6 102.6(6) . . ?
C5 S2 C6 102.4(7) . . ?

_refine_diff_density_max         0.939
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.159

_shelx_res_file                  
;

    P212121.res created by SHELXL-2014/7


TITL P212121 in P2(1)2(1)2(1)
CELL 0.71073   9.0610  13.2205  14.3990  90.000  90.000  90.000
ZERR   4.00   0.0005   0.0009   0.0007   0.000   0.000   0.000
LATT -1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC C  H  S  Br Cd
UNIT 24 72 8 16 4
L.S. 20
ACTA
BOND
FMAP 2
PLAN 5
TWIN -1 0 0 0 -1 0 0 0 -1
WGHT    0.030100
BASF   0.74253
FVAR       0.26175
MOLE 1
CD1   5    0.927459    0.504273    0.939732    11.00000    0.04128    0.03343 =
         0.03878   -0.00107    0.00412   -0.00125
BR1   4    0.660433    0.550249    0.894633    11.00000    0.03932    0.07178 =
         0.05242    0.00921   -0.00253   -0.00345
BR2   4    0.957815    0.311648    0.926790    11.00000    0.10792    0.03322 =
         0.07537   -0.00046    0.03464    0.01033
BR3   4    0.979818    0.574586    1.104245    11.00000    0.04974    0.05422 =
         0.04117   -0.00689   -0.00354   -0.00847
BR4   4    1.105951    0.594102    0.826401    11.00000    0.05551    0.04833 =
         0.05450   -0.00036    0.01899   -0.01171
S1    3    0.375805    0.248973    0.771249    11.00000    0.04942    0.03415 =
         0.04319    0.00120   -0.00115    0.00606
S2    3    0.117904    0.401582    0.635014    11.00000    0.04420    0.04109 =
         0.04947    0.00510   -0.00764    0.00104
C1    1    0.373057    0.356499    0.846139    11.00000    0.07341    0.05212 =
         0.06959   -0.01100    0.00163   -0.00941
AFIX 137
H1A   2    0.432092    0.409459    0.819671    11.00000   -1.50000
H1B   2    0.412257    0.338116    0.905735    11.00000   -1.50000
H1C   2    0.273343    0.379769    0.853300    11.00000   -1.50000
AFIX   0
C2    1    0.554999    0.204867    0.787706    11.00000    0.04140    0.07746 =
         0.08976   -0.00021   -0.00313    0.00857
AFIX 137
H2A   2    0.577585    0.204517    0.852843    11.00000   -1.50000
H2B   2    0.623055    0.248347    0.755811    11.00000   -1.50000
H2C   2    0.563142    0.137423    0.763534    11.00000   -1.50000
AFIX   0
C3    1    0.266372    0.160483    0.834091    11.00000    0.05628    0.03056 =
         0.05981   -0.00307    0.00008   -0.00085
AFIX 137
H3A   2    0.300214    0.157143    0.897195    11.00000   -1.50000
H3B   2    0.274865    0.094945    0.805883    11.00000   -1.50000
H3C   2    0.165039    0.181652    0.833075    11.00000   -1.50000
AFIX   0
C4    1    0.139854    0.315045    0.542548    11.00000    0.04980    0.04550 =
         0.07872   -0.01048    0.00414    0.01436
AFIX 137
H4A   2    0.063500    0.325804    0.497394    11.00000   -1.50000
H4B   2    0.133507    0.247205    0.565985    11.00000   -1.50000
H4C   2    0.234481    0.325104    0.514019    11.00000   -1.50000
AFIX   0
C5    1   -0.074796    0.390391    0.659053    11.00000    0.05478    0.05123 =
         0.06523    0.00379    0.00153    0.00683
AFIX 137
H5A   2   -0.096159    0.322807    0.679397    11.00000   -1.50000
H5B   2   -0.130129    0.404874    0.603774    11.00000   -1.50000
H5C   2   -0.101669    0.437476    0.706909    11.00000   -1.50000
AFIX   0
C6    1    0.128379    0.522302    0.577134    11.00000    0.06520    0.03276 =
         0.05998    0.01226   -0.01066    0.00097
AFIX 137
H6A   2    0.051162    0.526944    0.531683    11.00000   -1.50000
H6B   2    0.222434    0.528677    0.547005    11.00000   -1.50000
H6C   2    0.117120    0.575562    0.621894    11.00000   -1.50000
AFIX   0
HKLF 4

REM  P212121 in P2(1)2(1)2(1)
REM R1 =  0.0606 for    2753 Fo > 4sig(Fo)  and  0.1134 for all    4398 data
REM    125 parameters refined using      0 restraints

END

WGHT      0.0392      0.0000

REM Highest difference peak  0.939,  deepest hole -0.681,  1-sigma level  0.159
Q1    1   0.9830  0.4677  0.8930  11.00000  0.05    0.94
Q2    1   0.9815  0.5427  0.8963  11.00000  0.05    0.91
Q3    1   0.8754  0.5427  0.9825  11.00000  0.05    0.85
Q4    1   1.0306  0.5402  1.0593  11.00000  0.05    0.83
Q5    1   1.0425  0.3330  0.9576  11.00000  0.05    0.81
;
_shelx_res_checksum              15439
####################################################################### 
# 
# 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_P212121_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1900788'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Southeast University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Mn, 2(C3 H9 S)'
_chemical_formula_sum            'C6 H18 Br4 Mn S2'
_chemical_formula_weight         528.86

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.0416(3)
_cell_length_b                   13.1334(6)
_cell_length_c                   14.2839(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1696.17(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5565
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      31.323

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   0.749
_exptl_transmission_factor_max   0.886
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    10.415
_shelx_estimated_absorpt_T_min   0.33
_shelx_estimated_absorpt_T_max   0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_T_max  0.074
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10207
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.666
_diffrn_reflns_theta_max         31.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5565
_reflns_number_gt                3135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.835
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.529(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4378
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mn1 Mn 0.06874(12) 0.99508(10) 0.94111(9) 0.0365(3) Uani 1 1 d . . . . .
Br1 Br 0.03273(14) 1.18269(8) 0.93055(8) 0.0686(3) Uani 1 1 d . . . . .
Br2 Br 0.01895(9) 0.92593(7) 1.10140(6) 0.0453(2) Uani 1 1 d . . . . .
Br3 Br -0.10283(10) 0.90741(7) 0.82953(7) 0.0491(2) Uani 1 1 d . . . . .
Br4 Br 0.32923(9) 0.95381(8) 0.89697(7) 0.0512(3) Uani 1 1 d . . . . .
C1 C -0.0571(11) 0.1984(10) 0.2165(10) 0.072(3) Uani 1 1 d . . . . .
H1A H -0.0744 0.1854 0.1513 0.108 Uiso 1 1 calc R U . . .
H1B H -0.1278 0.2471 0.2390 0.108 Uiso 1 1 calc R U . . .
H1C H -0.0671 0.1361 0.2511 0.108 Uiso 1 1 calc R U . . .
C2 C 0.1232(11) 0.3547(8) 0.1554(7) 0.059(3) Uani 1 1 d . . . . .
H2A H 0.0739 0.3369 0.0982 0.088 Uiso 1 1 calc R U . . .
H2B H 0.2230 0.3751 0.1420 0.088 Uiso 1 1 calc R U . . .
H2C H 0.0717 0.4100 0.1850 0.088 Uiso 1 1 calc R U . . .
C3 C 0.2335(9) 0.1589(7) 0.1676(7) 0.047(2) Uani 1 1 d . . . . .
H3A H 0.2208 0.0921 0.1937 0.071 Uiso 1 1 calc R U . . .
H3B H 0.3358 0.1780 0.1711 0.071 Uiso 1 1 calc R U . . .
H3C H 0.2023 0.1587 0.1034 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6381(11) 0.8166(8) 0.0399(7) 0.056(3) Uani 1 1 d . . . . .
H4A H 0.5666 0.8323 -0.0077 0.084 Uiso 1 1 calc R U . . .
H4B H 0.6229 0.7483 0.0616 0.084 Uiso 1 1 calc R U . . .
H4C H 0.7359 0.8227 0.0143 0.084 Uiso 1 1 calc R U . . .
C5 C 0.6237(10) 1.0230(7) 0.0776(7) 0.050(2) Uani 1 1 d . . . . .
H5A H 0.7195 1.0324 0.0498 0.075 Uiso 1 1 calc R U . . .
H5B H 0.6057 1.0762 0.1222 0.075 Uiso 1 1 calc R U . . .
H5C H 0.5494 1.0251 0.0296 0.075 Uiso 1 1 calc R U . . .
C6 C 0.4248(9) 0.8909(8) 0.1607(7) 0.050(2) Uani 1 1 d . . . . .
H6A H 0.3684 0.9033 0.1049 0.076 Uiso 1 1 calc R U . . .
H6B H 0.3977 0.9395 0.2078 0.076 Uiso 1 1 calc R U . . .
H6C H 0.4049 0.8233 0.1830 0.076 Uiso 1 1 calc R U . . .
S1 S 0.1253(2) 0.24753(17) 0.23176(16) 0.0419(5) Uani 1 1 d . . . . .
S2 S 0.6176(2) 0.90301(18) 0.13509(15) 0.0417(5) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0334(6) 0.0349(7) 0.0411(7) -0.0002(6) -0.0031(5) 0.0002(5)
Br1 0.0961(8) 0.0380(5) 0.0717(7) -0.0004(5) -0.0320(6) 0.0104(5)
Br2 0.0411(4) 0.0513(5) 0.0436(5) 0.0055(4) 0.0020(4) -0.0065(4)
Br3 0.0454(5) 0.0498(6) 0.0522(5) 0.0005(5) -0.0134(4) -0.0094(4)
Br4 0.0326(4) 0.0675(6) 0.0536(5) -0.0079(5) 0.0021(4) -0.0043(4)
C1 0.041(5) 0.079(8) 0.096(9) -0.015(7) 0.010(5) -0.011(5)
C2 0.064(6) 0.043(6) 0.069(7) 0.006(5) -0.004(5) 0.006(4)
C3 0.043(5) 0.043(5) 0.056(6) 0.002(5) 0.003(4) 0.005(4)
C4 0.055(6) 0.042(5) 0.070(7) -0.015(5) 0.002(5) 0.002(4)
C5 0.054(5) 0.038(5) 0.059(6) 0.007(4) -0.003(4) -0.004(4)
C6 0.043(5) 0.049(6) 0.059(6) 0.000(5) 0.008(4) 0.002(4)
S1 0.0426(11) 0.0398(13) 0.0432(12) -0.0004(10) -0.0011(10) -0.0042(9)
S2 0.0358(10) 0.0415(12) 0.0478(12) 0.0045(10) -0.0058(9) 0.0048(9)

_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
Mn1 Br1 2.4899(16) . ?
Mn1 Br4 2.4977(14) . ?
Mn1 Br2 2.5039(16) . ?
Mn1 Br3 2.5044(14) . ?
C1 S1 1.784(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 S1 1.781(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 S1 1.775(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 S2 1.781(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 S2 1.778(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 S2 1.788(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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 Mn1 Br4 108.83(6) . . ?
Br1 Mn1 Br2 113.00(6) . . ?
Br4 Mn1 Br2 108.76(6) . . ?
Br1 Mn1 Br3 109.60(6) . . ?
Br4 Mn1 Br3 108.89(6) . . ?
Br2 Mn1 Br3 107.69(5) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 S1 C2 102.0(5) . . ?
C3 S1 C1 102.1(5) . . ?
C2 S1 C1 101.6(6) . . ?
C4 S2 C5 102.0(5) . . ?
C4 S2 C6 101.6(5) . . ?
C5 S2 C6 101.8(5) . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.137

_shelx_res_file                  
;

    P212121.res created by SHELXL-2014/7


TITL P212121 in P2(1)2(1)2(1)
CELL 0.71073   9.0416  13.1334  14.2839  90.000  90.000  90.000
ZERR   4.00   0.0003   0.0006   0.0006   0.000   0.000   0.000
LATT -1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC C  H  S  Mn Br
UNIT 24 72 8 4 16
L.S. 100
ACTA
BOND $H
HTAB
FMAP 2
PLAN 5
Twin
WGHT    0.046700
BASF   0.52881
FVAR       0.30339
MOLE 1
MN1   4    0.068738    0.995079    0.941108    11.00000    0.03336    0.03492 =
         0.04114   -0.00024   -0.00314    0.00019
BR1   5    0.032732    1.182689    0.930552    11.00000    0.09613    0.03801 =
         0.07168   -0.00043   -0.03200    0.01036
BR2   5    0.018948    0.925934    1.101401    11.00000    0.04105    0.05134 =
         0.04357    0.00551    0.00203   -0.00652
BR3   5   -0.102832    0.907413    0.829529    11.00000    0.04539    0.04981 =
         0.05220    0.00051   -0.01342   -0.00936
BR4   5    0.329233    0.953812    0.896970    11.00000    0.03263    0.06751 =
         0.05360   -0.00791    0.00211   -0.00427
C1    1   -0.057051    0.198356    0.216537    11.00000    0.04092    0.07942 =
         0.09624   -0.01528    0.00965   -0.01121
AFIX 137
H1A   2   -0.074390    0.185407    0.151309    11.00000   -1.50000
H1B   2   -0.127764    0.247120    0.238968    11.00000   -1.50000
H1C   2   -0.067123    0.136081    0.251145    11.00000   -1.50000
AFIX   0
C2    1    0.123246    0.354735    0.155430    11.00000    0.06400    0.04343 =
         0.06935    0.00581   -0.00447    0.00573
AFIX 137
H2A   2    0.073946    0.336910    0.098206    11.00000   -1.50000
H2B   2    0.222965    0.375112    0.141953    11.00000   -1.50000
H2C   2    0.071715    0.409974    0.184983    11.00000   -1.50000
AFIX   0
C3    1    0.233476    0.158929    0.167596    11.00000    0.04305    0.04267 =
         0.05579    0.00160    0.00288    0.00528
AFIX 137
H3A   2    0.220829    0.092119    0.193660    11.00000   -1.50000
H3B   2    0.335825    0.178008    0.171071    11.00000   -1.50000
H3C   2    0.202279    0.158741    0.103355    11.00000   -1.50000
AFIX   0
C4    1    0.638084    0.816606    0.039866    11.00000    0.05470    0.04249 =
         0.07010   -0.01530    0.00221    0.00185
AFIX 137
H4A   2    0.566576    0.832287   -0.007677    11.00000   -1.50000
H4B   2    0.622863    0.748254    0.061649    11.00000   -1.50000
H4C   2    0.735878    0.822703    0.014300    11.00000   -1.50000
AFIX   0
C5    1    0.623747    1.023015    0.077561    11.00000    0.05376    0.03783 =
         0.05864    0.00653   -0.00327   -0.00437
AFIX 137
H5A   2    0.719490    1.032442    0.049830    11.00000   -1.50000
H5B   2    0.605693    1.076247    0.122180    11.00000   -1.50000
H5C   2    0.549401    1.025140    0.029618    11.00000   -1.50000
AFIX   0
C6    1    0.424835    0.890865    0.160658    11.00000    0.04349    0.04864 =
         0.05904   -0.00034    0.00789    0.00245
AFIX 137
H6A   2    0.368405    0.903319    0.104891    11.00000   -1.50000
H6B   2    0.397693    0.939456    0.207836    11.00000   -1.50000
H6C   2    0.404904    0.823298    0.182981    11.00000   -1.50000
AFIX   0
S1    3    0.125307    0.247531    0.231759    11.00000    0.04264    0.03983 =
         0.04315   -0.00040   -0.00107   -0.00420
S2    3    0.617556    0.903008    0.135085    11.00000    0.03584    0.04149 =
         0.04778    0.00450   -0.00583    0.00479
HKLF 4

REM  P212121 in P2(1)2(1)2(1)
REM R1 =  0.0456 for    3108 Fo > 4sig(Fo)  and  0.0774 for all    4378 data
REM    125 parameters refined using      0 restraints

END

WGHT      0.0630      0.0000

REM Instructions for potential hydrogen bonds
EQIV $1 x+1/2, -y+3/2, -z+1
HTAB C2 Br1_$1
EQIV $2 x-1/2, -y+3/2, -z+1
HTAB C2 Br4_$2
EQIV $3 x, y-1, z-1
HTAB C3 Br2_$3
EQIV $4 -x+1/2, -y+1, z-1/2
HTAB C3 Br4_$4
HTAB C3 Br1_$1
HTAB C3 Br1_$3
EQIV $5 x, y, z-1
HTAB C4 Br4_$5
EQIV $6 x+1, y, z-1
HTAB C5 Br2_$6
EQIV $7 -x+1/2, -y+2, z-1/2
HTAB C5 Br3_$7
HTAB C5 Br4_$5
HTAB C6 Br4_$5
HTAB C6 Br3_$1

REM Highest difference peak  1.086,  deepest hole -0.824,  1-sigma level  0.137
Q1    1   0.0172  0.9671  1.0561  11.00000  0.05    1.09
Q2    1  -0.1013  0.8635  0.8785  11.00000  0.05    1.02
Q3    1  -0.1000  0.8606  0.7784  11.00000  0.05    1.01
Q4    1   0.0191  0.8806  1.1516  11.00000  0.05    1.00
Q5    1   0.0148  0.8803  1.0521  11.00000  0.05    1.00
;
_shelx_res_checksum              21930
####################################################################### 
# 
# 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_P1
_database_code_depnum_ccdc_archive 'CCDC 1900787'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Southeast University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Br4 Cd), C6 H12 S3, C6 H12 S'
_chemical_formula_sum            'C12 H24 Br8 Cd2 S4'
_chemical_formula_weight         1160.57

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.547(3)
_cell_length_b                   8.969(2)
_cell_length_c                   16.063(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1807.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    343(2)
_cell_measurement_reflns_used    3291
_cell_measurement_theta_min      3.002
_cell_measurement_theta_max      31.896

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   0.749
_exptl_transmission_factor_max   0.886
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    10.250
_shelx_estimated_absorpt_T_min   0.33
_shelx_estimated_absorpt_T_max   0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2004'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      343(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11604
_diffrn_reflns_av_unetI/netI     0.1774
_diffrn_reflns_av_R_equivalents  0.1938
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.536
_diffrn_reflns_theta_max         31.896
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3291
_reflns_number_gt                503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2762
_refine_ls_number_parameters     82
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.4107
_refine_ls_R_factor_gt           0.1569
_refine_ls_wR_factor_ref         0.5185
_refine_ls_wR_factor_gt          0.3941
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002

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
S1 S 0.53152(2) 0.2500 0.35572(2) 0.486(3) Uani 0.5 2 d DS TU P . .
S2 S 0.62273(2) 0.82988(2) 0.10926(2) 0.267(3) Uani 0.25 1 d D U P . .
Cd1 Cd 0.24483(9) 0.7500 0.09103(8) 0.1543(6) Uani 1 2 d S TU P . .
Br1 Br 0.3128(3) 0.5183(2) 0.16349(17) 0.3068(14) Uani 1 1 d . U . . .
Br3 Br 0.3087(3) 0.7500 -0.05797(16) 0.2880(18) Uani 1 2 d S T P . .
Br2 Br 0.0433(2) 0.7500 0.0972(2) 0.350(2) Uani 1 2 d S T P . .
C5 C 0.75151(2) 0.7500 0.08225(2) 0.273(5) Uani 1 2 d DS TU P . .
H5A H 0.8079 0.7500 0.1236 0.328 Uiso 1 2 calc R U P . .
H5B H 0.7738 0.7500 0.0244 0.328 Uiso 1 2 calc R U P . .
C4 C 0.57300(2) 0.7500 0.20590(2) 0.289(5) Uani 1 2 d DS TU P . .
H4A H 0.4968 0.7500 0.2163 0.347 Uiso 1 2 calc R U P . .
H4B H 0.6188 0.7500 0.2546 0.347 Uiso 1 2 calc R U P . .
C1 C 0.57603(2) 0.2500 0.24788(2) 0.489(4) Uani 1 2 d DS TU P . .
H1A H 0.6009 0.1578 0.2230 0.587 Uiso 0.5 1 calc R U P . .
H1B H 0.6009 0.3422 0.2230 0.587 Uiso 0.5 1 calc R U P . .
S1A S 0.45293(2) 0.2500 0.30781(2) 0.493(3) Uani 1 2 d DS TU P . .
C3 C 0.55436(2) 0.7500 0.01983(2) 0.292(4) Uani 1 2 d DS TU P . .
H3A H 0.4771 0.7500 0.0188 0.350 Uiso 1 2 calc R U P . .
H3B H 0.5899 0.7500 -0.0338 0.350 Uiso 1 2 calc R U P . .
C2 C 0.44979(2) 0.41433(2) 0.37424(2) 0.487(4) Uani 1 1 d D U . . .
H2A H 0.4022 0.4164 0.4218 0.584 Uiso 1 1 calc R U . . .
H2B H 0.4722 0.5097 0.3518 0.584 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.432(5) 0.538(6) 0.486(5) 0.000 -0.026(4) 0.000
S2 0.157(6) 0.336(7) 0.308(6) -0.002(6) -0.018(5) -0.019(6)
Cd1 0.1181(9) 0.1861(12) 0.1586(10) 0.000 -0.0034(8) 0.000
Br1 0.340(3) 0.249(2) 0.332(3) 0.079(2) -0.008(2) 0.060(2)
Br3 0.268(3) 0.424(5) 0.1714(19) 0.000 0.045(2) 0.000
Br2 0.1241(19) 0.592(7) 0.333(4) 0.000 0.017(2) 0.000
C5 0.167(5) 0.331(11) 0.322(9) 0.000 -0.017(5) 0.000
C4 0.188(8) 0.360(11) 0.319(5) 0.000 -0.009(5) 0.000
C1 0.435(6) 0.545(8) 0.487(5) 0.000 -0.027(4) 0.000
S1A 0.439(5) 0.546(5) 0.494(5) 0.000 -0.025(4) 0.000
C3 0.187(6) 0.367(11) 0.321(5) 0.000 -0.039(6) 0.000
C2 0.433(7) 0.534(5) 0.493(7) 0.000(4) -0.027(6) -0.007(5)

_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
S1 S1A 1.2508(2) . ?
S1 C2 1.8200(3) 8_565 ?
S1 C1 1.8200(4) . ?
S1 C2 1.8200(3) . ?
S2 S2 1.4328(4) 8_575 ?
S2 C3 1.8200(3) . ?
S2 C5 1.8200(4) . ?
S2 C4 1.8200(3) . ?
Cd1 Br3 2.524(3) . ?
Cd1 Br2 2.530(3) . ?
Cd1 Br1 2.529(2) . ?
Cd1 Br1 2.530(2) 8_575 ?
C5 S2 1.8200(4) 8_575 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 S2 1.8200(3) 8_575 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 S1A 1.8200(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
S1A C2 1.8200(3) 8_565 ?
S1A C2 1.8200(3) . ?
C3 S2 1.8200(3) 8_575 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
S1A S1 C2 69.901(11) . 8_565 ?
S1A S1 C1 69.902(16) . . ?
C2 S1 C1 109.176(6) 8_565 . ?
S1A S1 C2 69.902(11) . . ?
C2 S1 C2 108.156(18) 8_565 . ?
C1 S1 C2 109.176(6) . . ?
S2 S2 C3 66.818(7) 8_575 . ?
S2 S2 C5 66.820(7) 8_575 . ?
C3 S2 C5 94.323(15) . . ?
S2 S2 C4 66.820(7) 8_575 . ?
C3 S2 C4 110.897(17) . . ?
C5 S2 C4 110.655(13) . . ?
Br3 Cd1 Br2 110.76(13) . . ?
Br3 Cd1 Br1 109.23(9) . . ?
Br2 Cd1 Br1 108.58(9) . . ?
Br3 Cd1 Br1 109.23(9) . 8_575 ?
Br2 Cd1 Br1 108.58(9) . 8_575 ?
Br1 Cd1 Br1 110.46(14) . 8_575 ?
S2 C5 S2 46.361(14) . 8_575 ?
S2 C5 H5A 119.0 . . ?
S2 C5 H5A 119.0 8_575 . ?
S2 C5 H5B 119.0 . . ?
S2 C5 H5B 119.0 8_575 . ?
H5A C5 H5B 116.4 . . ?
S2 C4 S2 46.361(14) . 8_575 ?
S2 C4 H4A 119.0 . . ?
S2 C4 H4A 119.0 8_575 . ?
S2 C4 H4B 119.0 . . ?
S2 C4 H4B 119.0 8_575 . ?
H4A C4 H4B 116.4 . . ?
S1 C1 S1A 40.197(5) . . ?
S1 C1 H1A 119.4 . . ?
S1A C1 H1A 119.4 . . ?
S1 C1 H1B 119.4 . . ?
S1A C1 H1B 119.4 . . ?
H1A C1 H1B 117.0 . . ?
S1 S1A C2 69.902(9) . 8_565 ?
S1 S1A C2 69.902(9) . . ?
C2 S1A C2 108.157(19) 8_565 . ?
S1 S1A C1 69.902(19) . . ?
C2 S1A C1 109.176(9) 8_565 . ?
C2 S1A C1 109.176(9) . . ?
S2 C3 S2 46.362(14) 8_575 . ?
S2 C3 H3A 119.0 8_575 . ?
S2 C3 H3A 119.0 . . ?
S2 C3 H3B 119.0 8_575 . ?
S2 C3 H3B 119.0 . . ?
H3A C3 H3B 116.4 . . ?
S1A C2 S1 40.197(9) . . ?
S1A C2 H2A 119.4 . . ?
S1 C2 H2A 119.4 . . ?
S1A C2 H2B 119.4 . . ?
S1 C2 H2B 119.4 . . ?
H2A C2 H2B 117.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S2 C5 S2 -62.496(11) . . . 8_575 ?
C4 S2 C5 S2 51.757(10) . . . 8_575 ?
C3 S2 C4 S2 51.549(12) . . . 8_575 ?
C5 S2 C4 S2 -51.756(10) . . . 8_575 ?
C2 S1 C1 S1A 59.024(9) 8_565 . . . ?
C2 S1 C1 S1A -59.025(9) . . . . ?
C1 S1 S1A C2 120.421(8) . . . 8_565 ?
C2 S1 S1A C2 -119.159(16) . . . 8_565 ?
C2 S1 S1A C2 119.159(16) 8_565 . . . ?
C1 S1 S1A C2 -120.420(8) . . . . ?
C2 S1 S1A C1 -120.421(8) 8_565 . . . ?
C2 S1 S1A C1 120.420(8) . . . . ?
S1 C1 S1A C2 -59.025(8) . . . 8_565 ?
S1 C1 S1A C2 59.025(8) . . . . ?
C5 S2 C3 S2 62.498(9) . . . 8_575 ?
C4 S2 C3 S2 -51.550(11) . . . 8_575 ?
C2 S1A C2 S1 59.663(11) 8_565 . . . ?
C1 S1A C2 S1 -59.025(15) . . . . ?
C2 S1 C2 S1A -59.662(14) 8_565 . . . ?
C1 S1 C2 S1A 59.025(13) . . . . ?

_refine_diff_density_max         1.640
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.253

# start Validation Reply Form

_vrf_PLAT026_P1                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        15% Check 

RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_PLAT084_P1                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.52 Report

RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_PLAT242_P1                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cd1 Check 
RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_RINTA01_P1                  
;
PROBLEM: The value of Rint is greater than 0.18
            Rint given   0.194 
RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_PLAT020_P1                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.194 Report 
RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_PLAT082_P1                  
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_PLAT260_P1                  
;
PROBLEM: Large Average Ueq of Residue Including        S1      0.488 Check
RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;

_shelx_res_file                  
;

    P1.res created by SHELXL-2014/7


TITL 1 at 343K in Pnma
CELL  0.71073   12.5470    8.9690   16.0630    90.000    90.000    90.000
ZERR  4           0.0030    0.0020    0.0040     0.000     0.000     0.000
LATT 1
SYMM     0.50000 - X ,            - Y ,    0.50000 + Z
SYMM     0.50000 + X ,    0.50000 - Y ,    0.50000 - Z
SYMM             - X ,    0.50000 + Y ,            - Z
SFAC C  H  Br Cd S
UNIT 24 48 16 4 8
L.S. 400
ACTA
BOND $H
FMAP 2
PLAN 20
CONF
ISOR S2 C3 C4 C5
SIMU 0.02 0.01 Cd1 Br1
DELU 0.02 0.01 Cd1 Br1
SIMU 0.02 0.01 S2 C3 C4 C5
DELU 0.02 0.01 S2 C3 C4 C5
ISOR S1 S1A C1 C2
SIMU 0.02 0.01 S1 S1A C1 C2
DELU 0.02 0.01 S1 S1A C1 C2
DFIX 1.82 0.0001 S2 C3 S2 C4 S2 C5
DFIX 1.82 0.0001 S1 C1 S1 C2
DFIX 1.82 0.0001 S1A C1 S1A C2
FREE Cd1  C4
WGHT    0.200000
FVAR       0.10657
S1    5    0.531521    0.250000    0.355721    10.25000    0.43240    0.53802 =
         0.48639    0.00000   -0.02580    0.00000
S2    5    0.622728    0.829875    0.109256    10.25000    0.15743    0.33550 =
         0.30823   -0.00249   -0.01799   -0.01874
CD1   4    0.244826    0.750000    0.091031    10.50000    0.11807    0.18610 =
         0.15859    0.00000   -0.00342    0.00000
BR1   3    0.312755    0.518336    0.163491    11.00000    0.33959    0.24937 =
         0.33157    0.07853   -0.00824    0.06008
BR3   3    0.308694    0.750000   -0.057968    10.50000    0.26842    0.42414 =
         0.17137    0.00000    0.04544    0.00000
BR2   3    0.043345    0.750000    0.097199    10.50000    0.12408    0.59195 =
         0.33332    0.00000    0.01748    0.00000
C5    1    0.751511    0.750000    0.082248    10.50000    0.16658    0.33122 =
         0.32238    0.00000   -0.01735    0.00000
AFIX  23
H5A   2    0.807883    0.749998    0.123573    10.50000   -1.20000
H5B   2    0.773806    0.750002    0.024427    10.50000   -1.20000
AFIX   0
C4    1    0.573002    0.750000    0.205900    10.50000    0.18755    0.36012 =
         0.31909    0.00000   -0.00931    0.00000
AFIX  23
H4A   2    0.496842    0.750002    0.216276    10.50000   -1.20000
H4B   2    0.618787    0.749998    0.254558    10.50000   -1.20000
AFIX   0
C1    1    0.576029    0.250000    0.247882    10.50000    0.43511    0.54469 =
         0.48691    0.00000   -0.02744    0.00000
AFIX  23
H1A   2    0.600876    0.157781    0.223012    10.50000   -1.20000
H1B   2    0.600876    0.342219    0.223012    10.50000   -1.20000
AFIX   0
S1A   5    0.452928    0.250000    0.307814    10.50000    0.43895    0.54595 =
         0.49356    0.00000   -0.02500    0.00000
C3    1    0.554362    0.750000    0.019831    10.50000    0.18703    0.36690 =
         0.32129    0.00000   -0.03882    0.00000
AFIX  23
H3A   2    0.477063    0.750000    0.018835    10.50000   -1.20000
H3B   2    0.589900    0.750000   -0.033798    10.50000   -1.20000
AFIX   0
C2    1    0.449791    0.414330    0.374242    11.00000    0.43346    0.53360 =
         0.49260    0.00031   -0.02738   -0.00674
AFIX  23
H2A   2    0.402237    0.416357    0.421841    11.00000   -1.20000
H2B   2    0.472182    0.509745    0.351829    11.00000   -1.20000
AFIX   0
HKLF 4 1  0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

REM  1 at 343K in Pnma
REM R1 =  0.1569 for     503 Fo > 4sig(Fo)  and  0.4107 for all    2762 data
REM     82 parameters refined using    116 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  1.640,  deepest hole -0.910,  1-sigma level  0.253
Q1    1   0.2455  0.7500  0.0384  10.50000  0.05    1.64
Q2    1   0.6457  0.8009  0.1076  11.00000  0.05    1.20
Q3    1   0.4557  0.7896  0.0846  11.00000  0.05    0.63
Q4    1   0.0460  0.7996  0.0996  11.00000  0.05    0.61
Q5    1   0.5540  0.2500  0.2223  10.50000  0.05    0.60
Q6    1   0.5618  0.2500  0.3683  10.50000  0.05    0.57
Q7    1   0.5546  0.1594  0.2650  11.00000  0.05    0.46
Q8    1   0.3035  0.7500 -0.1180  10.50000  0.05    0.45
Q9    1   0.1815  0.5285  0.1251  11.00000  0.05    0.44
Q10   1   0.1693  0.5366  0.1602  11.00000  0.05    0.42
Q11   1   0.6244  0.2500  0.4065  10.50000  0.05    0.42
Q12   1   0.8387  0.8073  0.1113  11.00000  0.05    0.37
Q13   1   0.2976  0.5223  0.0852  11.00000  0.05    0.37
Q14   1   0.3523  0.2500  0.4493  10.50000  0.05    0.32
Q15   1   0.8960  0.8161  0.0379  11.00000  0.05    0.31
Q16   1   0.5385  0.2500  0.4410  10.50000  0.05    0.30
Q17   1   0.0454  0.7500 -0.0109  10.50000  0.05    0.30
Q18   1   0.3602  0.2500  0.1889  10.50000  0.05    0.22
Q19   1   0.4012  0.1584  0.2132  11.00000  0.05    0.21
Q20   1   0.7469  0.7500 -0.0797  10.50000  0.05    0.20
;
_shelx_res_checksum              93713
####################################################################### 
# 
# 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_P1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1915618'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Southeast University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Mn, 2(C3 H9 S)'
_chemical_formula_sum            'C6 H18 Br4 Mn S2'
_chemical_formula_weight         528.86

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.571(3)
_cell_length_b                   8.880(2)
_cell_length_c                   16.034(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1789.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    333(2)
_cell_measurement_reflns_used    885
_cell_measurement_theta_min      2.5430
_cell_measurement_theta_max      24.5190

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    9.867
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_T_max  0.074
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      333(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9751
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_av_R_equivalents  0.2060
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1980
_reflns_number_gt                501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0032(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1971
_refine_ls_number_parameters     91
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.2883
_refine_ls_R_factor_gt           0.1312
_refine_ls_wR_factor_ref         0.4704
_refine_ls_wR_factor_gt          0.3649
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
Mn1 Mn 0.74543(14) 0.7500 0.90776(13) 0.1469(8) Uani 1 2 d S T P . .
Br1 Br 0.81289(18) 0.9744(2) 0.83558(14) 0.2873(11) Uani 1 1 d . . . . .
Br2 Br 0.8047(2) 0.7500 1.05480(14) 0.2639(13) Uani 1 2 d S T P . .
Br3 Br 0.55169(16) 0.6924(3) 0.9015(2) 0.2057(16) Uani 0.5 1 d . . P . .
S1 S 0.8692(5) 0.1695(8) 0.1117(4) 0.233(4) Uani 0.5 1 d D . P . .
S2 S 0.5498(9) 0.2500 0.8618(7) 0.333(10) Uani 0.5 2 d DS T P . .
S2A S 0.4568(8) 0.2500 0.8208(6) 0.299(8) Uani 0.5 2 d DS T P . .
C1 C 0.7393(10) 0.2500 0.094(2) 0.437(16) Uani 1 2 d DS TU P . .
C2 C 0.9056(15) 0.2500 0.0122(7) 0.283(6) Uani 1 2 d DS TU P . .
C2' C 0.944(2) 0.2500 0.0252(10) 0.283(7) Uani 0 2 d DS TU P . .
C3 C 0.9427(15) 0.2500 0.1965(10) 0.437(16) Uani 1 2 d DS TU P . .
C3' C 0.9688(15) 0.2500 0.1810(13) 0.437(16) Uani 0 2 d DS TU P . .
C4 C 0.5713(10) 0.2500 0.7510(6) 0.305(13) Uani 1 2 d DS TU P . .
C5 C 0.4909(13) 0.0668(10) 0.8631(12) 0.406(14) Uani 1 1 d D U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.1161(13) 0.1946(17) 0.1298(13) 0.000 0.0024(13) 0.000
Br1 0.321(2) 0.2581(17) 0.283(2) 0.0739(15) 0.0058(16) -0.0598(12)
Br2 0.234(2) 0.412(3) 0.1457(13) 0.000 -0.0368(15) 0.000
Br3 0.1168(12) 0.238(4) 0.262(3) -0.0044(17) -0.0053(17) -0.0069(12)
S1 0.174(5) 0.221(7) 0.304(10) -0.014(5) 0.029(6) -0.014(4)
S2 0.160(9) 0.48(2) 0.36(2) 0.000 -0.020(12) 0.000
S2A 0.287(13) 0.45(2) 0.165(9) 0.000 0.072(9) 0.000
C1 0.44(3) 0.45(3) 0.42(3) 0.000 0.02(2) 0.000
C2 0.145(9) 0.487(12) 0.218(10) 0.000 0.007(10) 0.000
C2' 0.150(12) 0.479(12) 0.220(12) 0.000 0.007(12) 0.000
C3 0.44(3) 0.45(3) 0.42(3) 0.000 0.02(2) 0.000
C3' 0.44(3) 0.45(3) 0.42(3) 0.000 0.02(2) 0.000
C4 0.30(2) 0.34(3) 0.27(2) 0.000 0.08(2) 0.000
C5 0.50(3) 0.41(2) 0.31(2) 0.10(2) -0.03(2) -0.10(2)

_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
Mn1 Br1 2.455(2) . ?
Mn1 Br1 2.455(2) 8_575 ?
Mn1 Br2 2.472(3) . ?
Mn1 Br3 2.490(3) 8_575 ?
Mn1 Br3 2.490(3) . ?
Br3 Br3 1.022(5) 8_575 ?
S1 S1 1.429(14) 8_565 ?
S1 C3 1.792(14) . ?
S1 C2 1.806(12) . ?
S1 C1 1.806(13) . ?
S1 C2' 1.820(15) . ?
S1 C3' 1.820(15) . ?
S2 S2A 1.341(15) . ?
S2 C5 1.787(11) . ?
S2 C5 1.787(11) 8_565 ?
S2 C4 1.797(13) . ?
S2A C5 1.814(11) . ?
S2A C5 1.814(11) 8_565 ?
S2A C4 1.823(13) . ?
C1 S1 1.806(13) 8_565 ?
C2 S1 1.806(12) 8_565 ?
C2' S1 1.820(15) 8_565 ?
C3 S1 1.792(14) 8_565 ?
C3' S1 1.820(15) 8_565 ?

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 Mn1 Br1 108.48(13) . 8_575 ?
Br1 Mn1 Br2 110.20(8) . . ?
Br1 Mn1 Br2 110.21(8) 8_575 . ?
Br1 Mn1 Br3 98.76(9) . 8_575 ?
Br1 Mn1 Br3 119.04(10) 8_575 8_575 ?
Br2 Mn1 Br3 109.45(12) . 8_575 ?
Br1 Mn1 Br3 119.04(10) . . ?
Br1 Mn1 Br3 98.76(9) 8_575 . ?
Br2 Mn1 Br3 109.45(12) . . ?
Br3 Mn1 Br3 23.69(11) 8_575 . ?
Br3 Br3 Mn1 78.16(6) 8_575 . ?
S1 S1 C3 66.5(3) 8_565 . ?
S1 S1 C2 66.7(3) 8_565 . ?
C3 S1 C2 112.4(7) . . ?
S1 S1 C1 66.7(3) 8_565 . ?
C3 S1 C1 115.5(11) . . ?
C2 S1 C1 86.0(12) . . ?
S1 S1 C2' 66.9(3) 8_565 . ?
C3 S1 C2' 99.0(9) . . ?
C2 S1 C2' 16.5(10) . . ?
C1 S1 C2' 100.8(13) . . ?
S1 S1 C3' 66.9(3) 8_565 . ?
C3 S1 C3' 13.0(9) . . ?
C2 S1 C3' 102.1(9) . . ?
C1 S1 C3' 124.4(10) . . ?
C2' S1 C3' 87.5(10) . . ?
S2A S2 C5 69.2(6) . . ?
S2A S2 C5 69.2(6) . 8_565 ?
C5 S2 C5 131.1(12) . 8_565 ?
S2A S2 C4 69.3(7) . . ?
C5 S2 C4 94.2(8) . . ?
C5 S2 C4 94.2(8) 8_565 . ?
S2 S2A C5 67.1(6) . . ?
S2 S2A C5 67.1(6) . 8_565 ?
C5 S2A C5 127.5(12) . 8_565 ?
S2 S2A C4 67.2(7) . . ?
C5 S2A C4 92.5(7) . . ?
C5 S2A C4 92.5(7) 8_565 . ?
S1 C1 S1 46.6(6) 8_565 . ?
S1 C2 S1 46.6(5) 8_565 . ?
S1 C2' S1 46.2(6) 8_565 . ?
S1 C3 S1 47.0(6) . 8_565 ?
S1 C3' S1 46.2(6) . 8_565 ?
S2 C4 S2A 43.5(5) . . ?
S2 C5 S2A 43.7(5) . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.152


# start Validation Reply Form

_vrf_PLAT026_P1                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        25% Check 

RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_PLAT084_P1                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report

RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_RINTA01_P1                  
;
PROBLEM: The value of Rint is greater than 0.18
            Rint given   0.206

RESPONSE: The quality of crystal was effected by high temperature.
;
_vrf_PLAT020_P1                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.206 Report

RESPONSE: The quality of crystal was effected by high temperature.
;
_vrf_PLAT043_P1                  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      18.14 Check

RESPONSE: All H atoms were not generated.
;

_vrf_PLAT241_P1                  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C3 and C5 Check 
RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_PLAT242_P1                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Mn1 Check
RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;
_vrf_PLAT260_P1                  
;
PROBLEM: Large Average Ueq of Residue Including        S1      0.352 Check 
         Large Average Ueq of Residue Including        S2      0.336 Check 
RESPONSE: The quality of crystal was effected by high temperature.
Besides, the diffraction is too weak especially in range of the high angle.
;

_shelx_res_file                  
;


    P1.res created by SHELXL-2014/7


TITL P1 in P1                    New: Pnma
CELL  0.71073   12.5710    8.8800   16.0340    90.000    90.000    90.000
ZERR  4           0.0030    0.0020    0.0030     0.000     0.000     0.000
LATT 1
SYMM     0.50000 - X ,            - Y ,    0.50000 + Z
SYMM     0.50000 + X ,    0.50000 - Y ,    0.50000 - Z
SYMM             - X ,    0.50000 + Y ,            - Z
SFAC C  H  Br Mn S
UNIT 24 0 16 4 8
OMIT  -2.00  53.00
L.S. 100
ACTA
BOND
FMAP 2
PLAN 15
ISOR C1 C2 C4 C5 C2'
DELU 0.02 C1 C2 C4 C5 C2'
SIMU 0.02 C1 C2 C4 C5 C2'
isor c1 c3 c3'
eadp C3 C3' C1
DFIX 1.82 0.02 S2 C4 S2A C4 S2 C5 S2A C5
DFIX 1.82 0.02 S1 C1 S1 C2 S1 C3 C3' S1 C2' S1
FREE C3   C2
WGHT    0.200000
EXTI    0.003207
FVAR       0.29133   0.50000
MN1   4    0.745427    0.750000    0.907761    10.50000    0.11613    0.19462 =
         0.12984    0.00000    0.00236    0.00000
BR1   3    0.812892    0.974377    0.835584    11.00000    0.32098    0.25810 =
         0.28281    0.07388    0.00577   -0.05981
BR2   3    0.804687    0.750000    1.054797    10.50000    0.23437    0.41175 =
         0.14570    0.00000   -0.03683    0.00000
BR3   3    0.551693    0.692441    0.901515    10.50000    0.11676    0.23841 =
         0.26184   -0.00437   -0.00526   -0.00689
S1    5    0.869180    0.169518    0.111695    10.50000    0.17388    0.22059 =
         0.30429   -0.01412    0.02905   -0.01432
S2    5    0.549792    0.250000    0.861828    10.25000    0.16006    0.48324 =
         0.35609    0.00000   -0.02017    0.00000
S2A   5    0.456843    0.250000    0.820782    10.25000    0.28746    0.44574 =
         0.16521    0.00000    0.07200    0.00000
C1    1    0.739260    0.250000    0.093512    10.50000    0.43671    0.45012 =
         0.42299    0.00000    0.01779    0.00000
C2    1    0.905634    0.250000    0.012245    10.50000    0.14463    0.48689 =
         0.21792    0.00000    0.00698    0.00000
C2'   1    0.943641    0.250000    0.025153   -10.50000    0.14997    0.47903 =
         0.22036    0.00000    0.00675    0.00000
C3    1    0.942730    0.250000    0.196461    10.50000    0.43671    0.45012 =
         0.42299    0.00000    0.01779    0.00000
C3'   1    0.968789    0.250000    0.180967   -10.50000    0.43671    0.45012 =
         0.42299    0.00000    0.01779    0.00000
C4    1    0.571339    0.250000    0.751025    10.50000    0.30043    0.34454 =
         0.26900    0.00000    0.07702    0.00000
C5    1    0.490949    0.066812    0.863106    11.00000    0.49518    0.40912 =
         0.31388    0.09924   -0.03170   -0.09641
HKLF 4 1  0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

REM  P1 in P1                    New: Pnma
REM R1 =  0.1312 for     501 Fo > 4sig(Fo)  and  0.2883 for all    1971 data
REM     91 parameters refined using     57 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  0.473,  deepest hole -0.877,  1-sigma level  0.152
Q1    1   0.5296  0.1394  0.7892  11.00000  0.05    0.47
Q2    1   0.7595  0.9750  0.8863  11.00000  0.05    0.44
Q3    1   0.7449  0.1686  0.0786  11.00000  0.05    0.41
Q4    1   0.8525  0.9950  0.8884  11.00000  0.05    0.41
Q5    1   0.7597  0.8928  1.0322  11.00000  0.05    0.40
Q6    1   0.4403  0.2500  0.7896  10.50000  0.05    0.35
Q7    1   0.4705  0.1235  0.8724  11.00000  0.05    0.32
Q8    1   0.9507  0.0856  0.1584  11.00000  0.05    0.30
Q9    1   0.4151  0.1012  0.7608  11.00000  0.05    0.29
Q10   1   0.9463  0.1123  0.0361  11.00000  0.05    0.28
Q11   1   0.6478  0.0122  0.8591  11.00000  0.05    0.27
Q12   1   0.8523  0.0733  0.1182  11.00000  0.05    0.26
Q13   1   0.7868  0.9292  1.1248  11.00000  0.05    0.25
Q14   1   0.5543  0.7500  0.9013  10.50000  0.05    0.24
Q15   1   0.8442  0.8459  0.8059  11.00000  0.05    0.24
;
_shelx_res_checksum              73651
####################################################################### 
# 
# 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_P212121_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1900789'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Southeast University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Zn, 2(C3 H9 S)'
_chemical_formula_sum            'C6 H18 Br4 S2 Zn'
_chemical_formula_weight         539.31

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.0214(4)
_cell_length_b                   13.0817(5)
_cell_length_c                   14.2236(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1678.60(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3111
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      31.358

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   0.749
_exptl_transmission_factor_max   0.886
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    11.201
_shelx_estimated_absorpt_T_min   0.330
_shelx_estimated_absorpt_T_max   0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_T_max  0.061
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11401
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.674
_diffrn_reflns_theta_max         31.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5519
_reflns_number_gt                3111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_max     0.851
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.258(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4432
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn1 Zn 0.43838(9) 0.49479(6) 0.94127(6) 0.03368(19) Uani 1 1 d . . . . .
Br1 Br 0.60201(9) 0.40967(6) 0.83229(5) 0.0481(2) Uani 1 1 d . . . . .
Br2 Br 0.47791(14) 0.67554(6) 0.93378(7) 0.0749(3) Uani 1 1 d . . . . .
Br3 Br 0.48483(9) 0.42687(5) 1.09641(5) 0.0439(2) Uani 1 1 d . . . . .
Br4 Br 0.18577(9) 0.45867(7) 0.89885(6) 0.0531(2) Uani 1 1 d . . . . .
S1 S 0.6135(2) 0.59734(14) 0.63410(13) 0.0402(4) Uani 1 1 d . . . . .
S2 S 0.3760(2) 0.74643(14) 0.23378(14) 0.0413(4) Uani 1 1 d . . . . .
C1 C 0.6191(9) 0.4756(5) 0.5776(6) 0.050(2) Uani 1 1 d . . . . .
H1A H 0.5460 0.4734 0.5286 0.075 Uiso 1 1 calc R U . . .
H1B H 0.5985 0.4229 0.6228 0.075 Uiso 1 1 calc R U . . .
H1C H 0.7157 0.4648 0.5511 0.075 Uiso 1 1 calc R U . . .
C2 C 0.6303(10) 0.6845(6) 0.5376(6) 0.053(2) Uani 1 1 d . . . . .
H2A H 0.5484 0.6752 0.4953 0.080 Uiso 1 1 calc R U . . .
H2B H 0.7215 0.6717 0.5048 0.080 Uiso 1 1 calc R U . . .
H2C H 0.6300 0.7534 0.5608 0.080 Uiso 1 1 calc R U . . .
C3 C 0.4212(9) 0.6093(6) 0.6622(6) 0.053(2) Uani 1 1 d . . . . .
H3A H 0.4011 0.6779 0.6828 0.079 Uiso 1 1 calc R U . . .
H3B H 0.3964 0.5622 0.7115 0.079 Uiso 1 1 calc R U . . .
H3C H 0.3628 0.5944 0.6075 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5554(10) 0.6945(8) 0.2234(7) 0.076(3) Uani 1 1 d . . . . .
H4A H 0.5617 0.6329 0.2599 0.114 Uiso 1 1 calc R U . . .
H4B H 0.6267 0.7430 0.2462 0.114 Uiso 1 1 calc R U . . .
H4C H 0.5754 0.6794 0.1587 0.114 Uiso 1 1 calc R U . . .
C5 C 0.2682(9) 0.6591(5) 0.1680(6) 0.0471(19) Uani 1 1 d . . . . .
H5A H 0.3015 0.6587 0.1039 0.071 Uiso 1 1 calc R U . . .
H5B H 0.1660 0.6792 0.1702 0.071 Uiso 1 1 calc R U . . .
H5C H 0.2787 0.5918 0.1942 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3856(11) 0.8531(6) 0.1564(6) 0.061(2) Uani 1 1 d . . . . .
H6A H 0.4620 0.8989 0.1772 0.092 Uiso 1 1 calc R U . . .
H6B H 0.2921 0.8881 0.1562 0.092 Uiso 1 1 calc R U . . .
H6C H 0.4079 0.8298 0.0940 0.092 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0359(4) 0.0310(4) 0.0342(4) 0.0012(3) 0.0049(3) 0.0006(3)
Br1 0.0496(5) 0.0484(4) 0.0463(4) 0.0006(4) 0.0163(4) 0.0128(4)
Br2 0.1184(9) 0.0319(4) 0.0743(6) -0.0021(4) 0.0410(6) -0.0146(5)
Br3 0.0445(4) 0.0508(4) 0.0364(4) 0.0050(3) -0.0034(3) 0.0076(3)
Br4 0.0321(4) 0.0776(6) 0.0497(5) -0.0062(4) -0.0029(3) 0.0057(4)
S1 0.0393(10) 0.0374(10) 0.0439(10) -0.0054(8) -0.0062(8) -0.0030(8)
S2 0.0493(12) 0.0343(10) 0.0402(11) -0.0034(8) 0.0001(9) 0.0042(8)
C1 0.060(5) 0.037(4) 0.054(5) -0.009(4) -0.005(4) 0.006(3)
C2 0.052(5) 0.045(5) 0.063(6) 0.004(4) 0.013(4) -0.006(4)
C3 0.046(5) 0.051(5) 0.061(5) -0.006(4) 0.005(4) -0.003(4)
C4 0.044(5) 0.091(7) 0.094(7) -0.012(6) -0.021(5) 0.010(5)
C5 0.048(5) 0.039(4) 0.055(5) 0.003(4) -0.006(4) -0.001(3)
C6 0.080(7) 0.039(5) 0.065(6) 0.012(4) 0.001(5) -0.004(4)

_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
Zn1 Br2 2.3936(11) . ?
Zn1 Br4 2.4042(11) . ?
Zn1 Br1 2.4128(10) . ?
Zn1 Br3 2.4155(11) . ?
S1 C1 1.785(7) . ?
S1 C3 1.787(8) . ?
S1 C2 1.791(8) . ?
S2 C4 1.761(9) . ?
S2 C5 1.768(7) . ?
S2 C6 1.779(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
Br2 Zn1 Br4 108.92(5) . . ?
Br2 Zn1 Br1 109.64(4) . . ?
Br4 Zn1 Br1 109.15(4) . . ?
Br2 Zn1 Br3 112.22(4) . . ?
Br4 Zn1 Br3 108.75(4) . . ?
Br1 Zn1 Br3 108.12(4) . . ?
C1 S1 C3 101.9(4) . . ?
C1 S1 C2 102.8(4) . . ?
C3 S1 C2 101.4(4) . . ?
C4 S2 C5 102.2(4) . . ?
C4 S2 C6 101.9(5) . . ?
C5 S2 C6 101.9(4) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.123

_shelx_res_file                  
;

    P212121.res created by SHELXL-2014/7


TITL P212121 in P2(1)2(1)2(1)
CELL 0.71073   9.0214  13.0817  14.2236  90.000  90.000  90.000
ZERR   4.00   0.0004   0.0005   0.0006   0.000   0.000   0.000
LATT -1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC C  H  S  Zn Br
UNIT 24 72 8 4 16
L.S. 20
ACTA
BOND $H
HTAB
FMAP 2
PLAN 6
Twin
WGHT    0.028000
BASF   0.25812
FVAR       0.11940
MOLE 1
ZN1   4    0.438377    0.494791    0.941265    11.00000    0.03590    0.03099 =
         0.03415    0.00118    0.00491    0.00063
BR1   5    0.602009    0.409667    0.832294    11.00000    0.04963    0.04839 =
         0.04630    0.00058    0.01632    0.01280
BR2   5    0.477908    0.675537    0.933781    11.00000    0.11836    0.03190 =
         0.07433   -0.00209    0.04104   -0.01460
BR3   5    0.484829    0.426871    1.096410    11.00000    0.04453    0.05084 =
         0.03638    0.00500   -0.00340    0.00760
BR4   5    0.185775    0.458670    0.898847    11.00000    0.03210    0.07756 =
         0.04970   -0.00624   -0.00292    0.00570
S1    3    0.613464    0.597342    0.634098    11.00000    0.03926    0.03744 =
         0.04394   -0.00538   -0.00618   -0.00298
S2    3    0.376023    0.746426    0.233778    11.00000    0.04925    0.03431 =
         0.04018   -0.00343    0.00008    0.00416
C1    1    0.619069    0.475557    0.577633    11.00000    0.05953    0.03667 =
         0.05367   -0.00935   -0.00472    0.00632
AFIX 137
H1A   2    0.546019    0.473433    0.528593    11.00000   -1.50000
H1B   2    0.598535    0.422928    0.622830    11.00000   -1.50000
H1C   2    0.715668    0.464807    0.551104    11.00000   -1.50000
AFIX   0
C2    1    0.630316    0.684516    0.537568    11.00000    0.05159    0.04486 =
         0.06285    0.00447    0.01261   -0.00577
AFIX 137
H2A   2    0.548444    0.675162    0.495321    11.00000   -1.50000
H2B   2    0.721496    0.671698    0.504828    11.00000   -1.50000
H2C   2    0.630041    0.753408    0.560823    11.00000   -1.50000
AFIX   0
C3    1    0.421224    0.609345    0.662223    11.00000    0.04630    0.05099 =
         0.06051   -0.00633    0.00466   -0.00259
AFIX 137
H3A   2    0.401148    0.677861    0.682772    11.00000   -1.50000
H3B   2    0.396415    0.562214    0.711505    11.00000   -1.50000
H3C   2    0.362818    0.594409    0.607501    11.00000   -1.50000
AFIX   0
C4    1    0.555350    0.694543    0.223448    11.00000    0.04390    0.09097 =
         0.09378   -0.01173   -0.02077    0.00976
AFIX 137
H4A   2    0.561682    0.632924    0.259882    11.00000   -1.50000
H4B   2    0.626715    0.743048    0.246173    11.00000   -1.50000
H4C   2    0.575439    0.679366    0.158654    11.00000   -1.50000
AFIX   0
C5    1    0.268236    0.659076    0.168012    11.00000    0.04774    0.03862 =
         0.05506    0.00297   -0.00570   -0.00091
AFIX 137
H5A   2    0.301534    0.658741    0.103909    11.00000   -1.50000
H5B   2    0.165981    0.679247    0.170243    11.00000   -1.50000
H5C   2    0.278669    0.591813    0.194177    11.00000   -1.50000
AFIX   0
C6    1    0.385611    0.853069    0.156382    11.00000    0.08030    0.03866 =
         0.06510    0.01197    0.00128   -0.00393
AFIX 137
H6A   2    0.461972    0.898882    0.177222    11.00000   -1.50000
H6B   2    0.292108    0.888104    0.156195    11.00000   -1.50000
H6C   2    0.407926    0.829762    0.093968    11.00000   -1.50000
AFIX   0
HKLF 4

REM  P212121 in P2(1)2(1)2(1)
REM R1 =  0.0466 for    3217 Fo > 4sig(Fo)  and  0.0780 for all    4432 data
REM    125 parameters refined using      0 restraints

END

WGHT      0.0321      0.0000

REM Instructions for potential hydrogen bonds
EQIV $1 -x+1/2, -y+1, z-1/2
HTAB C1 Br4_$1
HTAB C1 Br1
EQIV $2 -x+3/2, -y+1, z-1/2
HTAB C1 Br3_$2
HTAB C2 Br4_$1
HTAB C2 Br1_$2
EQIV $3 -x+1, y+1/2, -z+3/2
HTAB C3 Br1_$3
HTAB C3 Br4_$1
EQIV $4 x, y, z-1
HTAB C5 Br2_$4
EQIV $5 x-1/2, -y+3/2, -z+1
HTAB C5 Br2_$5
HTAB C5 Br4_$1
EQIV $6 x+1/2, -y+3/2, -z+1
HTAB C6 Br4_$6
HTAB C6 Br2_$4

REM Highest difference peak  0.988,  deepest hole -0.674,  1-sigma level  0.123
Q1    1   0.1815  0.5219  0.9310  11.00000  0.05    0.95
Q2    1   0.3456  0.4941  0.9403  11.00000  0.05    0.82
Q3    1   0.4450  0.5432  0.8993  11.00000  0.05    0.76
Q4    1   0.4087  0.6783  0.9355  11.00000  0.05    0.74
Q5    1   0.4857  0.4802  1.0585  11.00000  0.05    0.73
Q6    1   0.4494  0.5445  0.9833  11.00000  0.05    0.71
;
_shelx_res_checksum              21632
