# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 1545629'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-05-26 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         'C4 H12 B2 I4 S2'
_chemical_formula_sum            'C4 H12 B2 I4 S2'
_chemical_formula_weight         653.48

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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.556(4)
_cell_length_b                   7.455(5)
_cell_length_c                   13.174(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.89(3)
_cell_angle_gamma                90
_cell_volume                     717.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5011
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.91


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.026
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    8.938
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4760
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            7347
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.837
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1532
_reflns_number_gt                1485
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+0.6289P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1532
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0405
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_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
I1 I 0.24553(2) 0.69766(3) 0.35840(2) 0.01547(7) Uani 1 1 d . . . . .
C1 C 0.6767(4) 0.9197(5) 0.4036(3) 0.0183(6) Uani 1 1 d . . . . .
H1A H 0.7306 1.0365 0.4281 0.028 Uiso 1 1 calc R U . . .
H1B H 0.5605 0.9377 0.3507 0.028 Uiso 1 1 calc R U . . .
H1C H 0.7611 0.8523 0.3726 0.028 Uiso 1 1 calc R U . . .
S1 S 0.63616(9) 0.79620(10) 0.51284(6) 0.01155(15) Uani 1 1 d . . . . .
B1 B 0.5135(4) 0.5749(5) 0.4532(2) 0.0096(6) Uani 1 1 d . . . . .
I2 I 0.65982(2) 0.45398(3) 0.34097(2) 0.01373(7) Uani 1 1 d . . . . .
C2 C 0.8702(4) 0.7496(5) 0.5794(3) 0.0189(7) Uani 1 1 d . . . . .
H2A H 0.8747 0.6818 0.6437 0.028 Uiso 1 1 calc R U . . .
H2B H 0.9370 0.8627 0.5974 0.028 Uiso 1 1 calc R U . . .
H2C H 0.9267 0.6789 0.5334 0.028 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
I1 0.01228(11) 0.01903(12) 0.01357(11) 0.00322(7) 0.00052(8) 0.00296(7)
C1 0.0216(15) 0.0174(16) 0.0186(16) 0.0035(13) 0.0097(13) -0.0025(13)
S1 0.0108(3) 0.0130(4) 0.0113(3) -0.0004(3) 0.0036(3) -0.0007(3)
B1 0.0078(14) 0.0132(16) 0.0073(14) -0.0014(12) 0.0010(11) 0.0007(12)
I2 0.01379(11) 0.01765(12) 0.00992(11) -0.00118(7) 0.00339(8) 0.00197(7)
C2 0.0118(14) 0.0228(17) 0.0199(16) -0.0024(13) 0.0000(12) -0.0033(12)

_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
I1 B1 2.280(3) . ?
C1 S1 1.800(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
S1 C2 1.794(3) . ?
S1 B1 1.955(4) . ?
B1 B1 1.714(7) 3_666 ?
B1 I2 2.250(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
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 . . ?
C2 S1 C1 98.11(16) . . ?
C2 S1 B1 109.80(15) . . ?
C1 S1 B1 105.72(15) . . ?
B1 B1 S1 113.1(3) 3_666 . ?
B1 B1 I2 112.4(3) 3_666 . ?
S1 B1 I2 109.88(14) . . ?
B1 B1 I1 113.7(2) 3_666 . ?
S1 B1 I1 98.28(15) . . ?
I2 B1 I1 108.55(13) . . ?
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 . . ?


_refine_diff_density_max         0.794
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.121

_shelx_res_file                  
;

    test_a.res created by SHELXL-2014/7


TITL test_a.res in P2(1)/n
REM Old TITL test in P2(1)/n

REM SHELXT solution in P2(1)/n
REM R1 0.052,  Rweak 0.003,  Alpha 0.011,  Orientation as input
REM Formula found by SHELXT:  C3 S I2
CELL  0.71073  7.55612    7.45513   13.17384   90.0000  104.8879   90.0000
ZERR    2.000  0.00378    0.00453    0.00824    0.0000    0.0260    0.0000
rem  above ESDs are from Monte-Carlo simulation
rem CELL  0.71073   7.5561   7.4551  13.1738   90.000  104.888   90.000
rem ZERR    2.000   0.0019   0.0023   0.0041    0.000    0.016    0.000
LATT  1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H B S I
UNIT 8 24 4 4 8
TEMP -170.000
SIZE 0.08 0.08 0.09
L.S. 10
BOND $H
LIST 4
CONF
SHEL 999 0.79
ACTA 52
FMAP 2
PLAN 20
WGHT    0.013000    0.628900
FVAR       0.32031
I1    5    0.245531    0.697663    0.358404    11.00000    0.01228    0.01903 =
         0.01357    0.00322    0.00052    0.00296
C1    1    0.676695    0.919745    0.403638    11.00000    0.02158    0.01737 =
         0.01858    0.00349    0.00974   -0.00248
AFIX 137
H1A   2    0.730571    1.036540    0.428115    11.00000   -1.50000
H1B   2    0.560500    0.937687    0.350706    11.00000   -1.50000
H1C   2    0.761089    0.852289    0.372621    11.00000   -1.50000
AFIX   0
S1    4    0.636162    0.796202    0.512843    11.00000    0.01077    0.01297 =
         0.01132   -0.00041    0.00357   -0.00068
B1    3    0.513521    0.574920    0.453202    11.00000    0.00777    0.01325 =
         0.00731   -0.00144    0.00099    0.00067
I2    5    0.659817    0.453978    0.340968    11.00000    0.01379    0.01765 =
         0.00992   -0.00118    0.00339    0.00197
C2    1    0.870174    0.749599    0.579404    11.00000    0.01179    0.02277 =
         0.01991   -0.00245    0.00004   -0.00329
AFIX 137
H2A   2    0.874662    0.681783    0.643743    11.00000   -1.50000
H2B   2    0.936979    0.862693    0.597406    11.00000   -1.50000
H2C   2    0.926692    0.678868    0.533418    11.00000   -1.50000
AFIX   0
HKLF 4

REM  test_a.res in P2(1)/n
REM R1 =  0.0171 for    1485 Fo > 4sig(Fo)  and  0.0178 for all    1532 data
REM     57 parameters refined using      0 restraints

END

WGHT      0.0130      0.6288

REM Highest difference peak  0.794,  deepest hole -0.889,  1-sigma level  0.121
Q1    1   0.6842  0.3324  0.3574  11.00000  0.05    0.79
Q2    1   0.6267  0.5564  0.3169  11.00000  0.05    0.68
Q3    1   0.2073  0.5836  0.3382  11.00000  0.05    0.67
Q4    1   0.2804  0.5816  0.3782  11.00000  0.05    0.66
Q5    1   0.2204  0.8141  0.3425  11.00000  0.05    0.66
Q6    1   0.5746  0.4523  0.3613  11.00000  0.05    0.64
Q7    1   0.6927  0.5690  0.3656  11.00000  0.05    0.60
Q8    1   0.1563  0.6654  0.3783  11.00000  0.05    0.54
Q9    1   0.2158  0.7817  0.2999  11.00000  0.05    0.50
Q10   1   0.3424  0.6970  0.3426  11.00000  0.05    0.46
Q11   1   0.7670  0.3949  0.3183  11.00000  0.05    0.44
Q12   1   0.7579  0.4962  0.3228  11.00000  0.05    0.43
Q13   1   0.6619  0.8642  0.4591  11.00000  0.05    0.41
Q14   1   0.7328  0.3587  0.2877  11.00000  0.05    0.41
Q15   1   0.5660  0.6964  0.4773  11.00000  0.05    0.38
Q16   1   0.5923  0.7278  0.4650  11.00000  0.05    0.36
Q17   1   0.2767  0.9335  0.2972  11.00000  0.05    0.35
Q18   1   0.6567  1.0207  0.4543  11.00000  0.05    0.33
Q19   1   0.5000  0.5000  0.5000  10.50000  0.05    0.32
Q20   1   0.4845  0.6704  0.3821  11.00000  0.05    0.32
;
_shelx_res_checksum              48610
####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 1545631'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H12 B2 Br4 S2'
_chemical_formula_sum            'C4 H12 B2 Br4 S2'
_chemical_formula_weight         465.52

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.4726(4)
_cell_length_b                   7.2585(4)
_cell_length_c                   12.3850(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.281(2)
_cell_angle_gamma                90
_cell_volume                     641.44(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    6698
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      27.04


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    12.825
_shelx_estimated_absorpt_T_min   0.114
_shelx_estimated_absorpt_T_max   0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3254
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            9027
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.863
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1300
_reflns_number_gt                1254
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.27B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.27B (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+0.3202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1300
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_ref         0.0380
_refine_ls_wR_factor_gt          0.0376
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.35964(3) 0.54223(3) 0.65711(2) 0.01428(7) Uani 1 1 d . . . . .
C1 C 0.1106(3) 0.2614(3) 0.42125(18) 0.0205(4) Uani 1 1 d . . . . .
H1A H 0.1002 0.3454 0.3577 0.031 Uiso 1 1 calc R U . . .
H1B H 0.0616 0.3219 0.4773 0.031 Uiso 1 1 calc R U . . .
H1C H 0.0382 0.1494 0.3938 0.031 Uiso 1 1 calc R U . . .
S1 S 0.35200(7) 0.20219(6) 0.48513(4) 0.01304(11) Uani 1 1 d . . . . .
B1 B 0.4882(3) 0.4257(3) 0.55129(18) 0.0114(4) Uani 1 1 d . . . . .
Br2 Br 0.73626(3) 0.30866(3) 0.64381(2) 0.01599(7) Uani 1 1 d . . . . .
C2 C 0.3265(3) 0.0725(3) 0.60344(18) 0.0188(4) Uani 1 1 d . . . . .
H2A H 0.2577 -0.0415 0.5762 0.028 Uiso 1 1 calc R U . . .
H2B H 0.2572 0.1460 0.6441 0.028 Uiso 1 1 calc R U . . .
H2C H 0.4507 0.0424 0.6545 0.028 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
Br1 0.01675(12) 0.01579(12) 0.01189(11) -0.00141(6) 0.00671(8) 0.00138(7)
C1 0.0131(10) 0.0249(12) 0.0211(11) -0.0010(9) 0.0012(8) -0.0034(9)
S1 0.0144(2) 0.0127(2) 0.0135(2) -0.00133(16) 0.00651(19) -0.00192(17)
B1 0.0112(10) 0.0123(10) 0.0109(10) 0.0000(8) 0.0038(8) 0.0005(8)
Br2 0.01245(12) 0.01814(12) 0.01569(12) 0.00389(7) 0.00160(8) 0.00290(7)
C2 0.0241(11) 0.0162(10) 0.0196(11) 0.0025(8) 0.0120(9) -0.0024(8)

_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
Br1 B1 2.026(2) . ?
C1 S1 1.793(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
S1 C2 1.799(2) . ?
S1 B1 1.961(2) . ?
B1 B1 1.715(4) 3_666 ?
B1 Br2 2.051(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
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 . . ?
C1 S1 C2 98.56(10) . . ?
C1 S1 B1 108.37(10) . . ?
C2 S1 B1 105.07(9) . . ?
B1 B1 S1 111.45(17) 3_666 . ?
B1 B1 Br1 112.90(18) 3_666 . ?
S1 B1 Br1 109.19(10) . . ?
B1 B1 Br2 113.56(18) 3_666 . ?
S1 B1 Br2 99.30(9) . . ?
Br1 B1 Br2 109.57(10) . . ?
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 . . ?


_refine_diff_density_max         0.645
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.080

_shelxl_version_number           2014/6

_shelx_res_file                  
;
TITL test_a.res in P2(1)/n
REM Old TITL test in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.058,  Rweak 0.003,  Alpha 0.011,  Orientation as input
REM Formula found by SHELXT:  C3 S Br2
CELL  0.71073   7.4726   7.2585  12.3850   90.000  107.281   90.000
ZERR    2.000   0.0004   0.0004   0.0008    0.000    0.002    0.000
LATT  1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H B S BR
UNIT 8 24 4 4 8
TEMP -170.000
SIZE 0.10 0.16 0.30
L.S. 10
BOND $H
LIST 4
CONF
SHEL 999 0.8
ACTA 52
FMAP 2
PLAN 20
WGHT    0.017600    0.320200
FVAR       0.45273
BR1   5    0.359644    0.542227    0.657105    11.00000    0.01675    0.01579 =
         0.01189   -0.00141    0.00671    0.00138
C1    1    0.110633    0.261444    0.421253    11.00000    0.01312    0.02491 =
         0.02107   -0.00098    0.00118   -0.00340
AFIX 137
H1A   2    0.100158    0.345384    0.357694    11.00000   -1.50000
H1B   2    0.061634    0.321924    0.477339    11.00000   -1.50000
H1C   2    0.038213    0.149406    0.393822    11.00000   -1.50000
AFIX   0
S1    4    0.351996    0.202186    0.485127    11.00000    0.01444    0.01266 =
         0.01355   -0.00133    0.00651   -0.00192
B1    3    0.488220    0.425674    0.551288    11.00000    0.01125    0.01231 =
         0.01094   -0.00003    0.00378    0.00049
BR2   5    0.736258    0.308659    0.643812    11.00000    0.01245    0.01814 =
         0.01569    0.00389    0.00160    0.00290
C2    1    0.326507    0.072522    0.603444    11.00000    0.02414    0.01616 =
         0.01957    0.00253    0.01198   -0.00236
AFIX 137
H2A   2    0.257689   -0.041522    0.576210    11.00000   -1.50000
H2B   2    0.257240    0.146020    0.644069    11.00000   -1.50000
H2C   2    0.450705    0.042421    0.654517    11.00000   -1.50000
AFIX   0
HKLF 4

REM  test_a.res in P2(1)/n
REM R1 =  0.0148 for    1254 Fo > 4sig(Fo)  and  0.0157 for all    1300 data
REM     57 parameters refined using      0 restraints

END

WGHT      0.0176      0.3202

REM Highest difference peak  0.645,  deepest hole -0.237,  1-sigma level  0.080
Q1    1   0.8255  0.3698  0.6236  11.00000  0.05    0.64
Q2    1   0.4614  0.5432  0.6434  11.00000  0.05    0.58
Q3    1   0.2565  0.5311  0.6728  11.00000  0.05    0.55
Q4    1   0.6172  0.3070  0.6498  11.00000  0.05    0.47
Q5    1   0.5000  0.5000  0.5000  10.50000  0.05    0.41
Q6    1   0.6991  0.2973  0.5635  11.00000  0.05    0.33
Q7    1   0.2238  0.2267  0.4486  11.00000  0.05    0.32
Q8    1   0.3118  0.5542  0.5880  11.00000  0.05    0.30
Q9    1   0.3957  0.5460  0.7248  11.00000  0.05    0.30
Q10   1   0.4329  0.3119  0.5212  11.00000  0.05    0.28
Q11   1   0.6099  0.3768  0.5761  11.00000  0.05    0.26
Q12   1   0.4352  0.1448  0.4616  11.00000  0.05    0.26
Q13   1  -0.0801  0.4663  0.4606  11.00000  0.05    0.24
Q14   1   0.7674  0.3088  0.7156  11.00000  0.05    0.22
Q15   1   0.1010  0.3873  0.4331  11.00000  0.05    0.19
Q16   1   0.1110  0.2850  0.3769  11.00000  0.05    0.17
Q17   1   0.2532  0.2003  0.5265  11.00000  0.05    0.16
Q18   1   0.1158 -0.1635  0.5665  11.00000  0.05    0.16
Q19   1   0.0903  0.2880  0.4595  11.00000  0.05    0.16
Q20   1   0.1911  0.4205  0.5431  11.00000  0.05    0.16
;
_shelx_res_checksum              85666
####################################################################### 
# 
# 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_done
_database_code_depnum_ccdc_archive 'CCDC 1545630'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-05-26 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         'C4 H12 B2 Cl4 S2'
_chemical_formula_sum            'C4 H12 B2 Cl4 S2'
_chemical_formula_weight         287.68

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   9.9144(6)
_cell_length_b                   10.8859(7)
_cell_length_c                   11.2982(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1219.38(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      26.66
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.261
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15556
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.313
_diffrn_reflns_theta_max         26.665
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1290
_reflns_number_gt                1239
_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.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.  
 _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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  '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)+(0.0244P)²+0.3524P] 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_number_reflns         1290
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0446
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Cl1 Cl 0.70581(3) 0.57528(2) 0.42800(2) 0.01637(9) Uani 1 1 d . . . . .
S1 S 0.50898(3) 0.68274(2) 0.61775(2) 0.01471(9) Uani 1 1 d . . . . .
C1 C 0.64772(12) 0.64694(11) 0.71433(10) 0.0210(3) Uani 1 1 d . . . . .
H1A H 0.7305 0.6388 0.6676 0.031 Uiso 1 1 calc R U . . .
H1B H 0.6295 0.5695 0.7555 0.031 Uiso 1 1 calc R U . . .
H1C H 0.6588 0.7130 0.7725 0.031 Uiso 1 1 calc R U . . .
B1 B 0.52784(12) 0.57193(11) 0.48028(10) 0.0124(2) Uani 1 1 d . . . . .
Cl2 Cl 0.41763(3) 0.64829(2) 0.36813(2) 0.01682(9) Uani 1 1 d . . . . .
C2 C 0.56269(12) 0.83017(10) 0.56365(11) 0.0196(2) Uani 1 1 d . . . . .
H2A H 0.6490 0.8213 0.5222 0.029 Uiso 1 1 calc R U . . .
H2B H 0.5735 0.8869 0.6303 0.029 Uiso 1 1 calc R U . . .
H2C H 0.4948 0.8627 0.5089 0.029 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
Cl1 0.01225(14) 0.01830(15) 0.01854(15) 0.00009(10) 0.00449(9) -0.00017(9)
S1 0.01510(15) 0.01463(15) 0.01439(15) -0.00238(10) 0.00175(9) -0.00065(10)
C1 0.0262(6) 0.0207(6) 0.0161(5) -0.0014(4) -0.0057(5) 0.0006(5)
B1 0.0121(6) 0.0149(6) 0.0102(5) -0.0002(5) 0.0005(4) 0.0011(4)
Cl2 0.01682(15) 0.01836(15) 0.01527(14) 0.00481(10) -0.00238(9) 0.00171(9)
C2 0.0213(6) 0.0138(5) 0.0236(6) -0.0006(5) -0.0011(5) -0.0009(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
Cl1 B1 1.8611(12) . ?
S1 C2 1.7980(12) . ?
S1 C1 1.7985(12) . ?
S1 B1 1.9755(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 B1 1.719(2) 5_666 ?
B1 Cl2 1.8683(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
C2 S1 C1 99.97(6) . . ?
C2 S1 B1 104.46(5) . . ?
C1 S1 B1 105.80(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 . . ?
B1 B1 Cl1 113.86(10) 5_666 . ?
B1 B1 Cl2 113.16(10) 5_666 . ?
Cl1 B1 Cl2 109.30(6) . . ?
B1 B1 S1 108.78(9) 5_666 . ?
Cl1 B1 S1 109.11(6) . . ?
Cl2 B1 S1 101.90(6) . . ?
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 . . ?


_refine_diff_density_max         0.409
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.049

_shelx_res_file                  
;

    test_a.res created by SHELXL-2014/7


TITL test_a.res in Pbca
REM Old TITL test in Pbca
REM SHELXT solution in Pbca
REM R1 0.063,  Rweak 0.001,  Alpha 0.008,  Orientation as input
REM Formula found by SHELXT:  C2 B S Cl2
CELL  0.71073   9.9144  10.8859  11.2982   90.000   90.000   90.000
ZERR    4.000   0.0006   0.0007   0.0007    0.000    0.000    0.000
LATT  1
SYMM 1/2-X, -Y, 1/2+Z
SYMM -X, 1/2+Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C H B S CL
UNIT 16 48 8 8 16
TEMP -173.000
SIZE 0.30 0.50 0.60
L.S. 10
BOND $H
LIST 6
ACTA 52
CONF
shel 999 0.78
FMAP 2
PLAN 20
WGHT    0.024400    0.352400
FVAR       0.51849
CL1   5    0.705809    0.575278    0.427995    11.00000    0.01225    0.01830 =
         0.01854    0.00009    0.00449   -0.00017
S1    4    0.508979    0.682741    0.617754    11.00000    0.01510    0.01463 =
         0.01439   -0.00238    0.00175   -0.00065
C1    1    0.647724    0.646942    0.714330    11.00000    0.02616    0.02073 =
         0.01608   -0.00145   -0.00569    0.00063
AFIX 137
H1A   2    0.730522    0.638836    0.667600    11.00000   -1.50000
H1B   2    0.629456    0.569496    0.755545    11.00000   -1.50000
H1C   2    0.658795    0.712986    0.772467    11.00000   -1.50000
AFIX   0
B1    3    0.527840    0.571930    0.480278    11.00000    0.01211    0.01487 =
         0.01021   -0.00024    0.00050    0.00106
CL2   5    0.417631    0.648286    0.368126    11.00000    0.01682    0.01836 =
         0.01527    0.00481   -0.00238    0.00171
C2    1    0.562686    0.830169    0.563645    11.00000    0.02133    0.01377 =
         0.02362   -0.00063   -0.00108   -0.00087
AFIX 137
H2A   2    0.648984    0.821332    0.522214    11.00000   -1.50000
H2B   2    0.573527    0.886879    0.630336    11.00000   -1.50000
H2C   2    0.494821    0.862650    0.508894    11.00000   -1.50000
AFIX   0
HKLF 4

REM  test_a.res in Pbca
REM R1 =  0.0168 for    1239 Fo > 4sig(Fo)  and  0.0176 for all    1290 data
REM     57 parameters refined using      0 restraints

END

WGHT      0.0244      0.3524

REM Highest difference peak  0.409,  deepest hole -0.158,  1-sigma level  0.049
Q1    1   0.5000  0.5000  0.5000  10.50000  0.05    0.41
Q2    1   0.5354  0.7622  0.5899  11.00000  0.05    0.35
Q3    1   0.5698  0.6594  0.6655  11.00000  0.05    0.29
Q4    1   0.5181  0.6216  0.5557  11.00000  0.05    0.29
Q5    1   0.6180  0.5688  0.4404  11.00000  0.05    0.26
Q6    1   0.4239  0.6847  0.6351  11.00000  0.05    0.23
Q7    1   0.3625  0.5870  0.3584  11.00000  0.05    0.22
Q8    1   0.7400  0.5192  0.4568  11.00000  0.05    0.21
Q9    1   0.7308  0.6419  0.4294  11.00000  0.05    0.20
Q10   1   0.4772  0.8719  0.5715  11.00000  0.05    0.19
Q11   1   0.4828  0.6078  0.3909  11.00000  0.05    0.18
Q12   1   0.4754  0.7217  0.3741  11.00000  0.05    0.17
Q13   1   0.3362  0.6748  0.3860  11.00000  0.05    0.17
Q14   1   0.6121  0.5969  0.7418  11.00000  0.05    0.15
Q15   1   0.3799  0.7257  0.3988  11.00000  0.05    0.12
Q16   1   0.5413  0.8373  0.5210  11.00000  0.05    0.12
Q17   1   0.6070  0.8288  0.5308  11.00000  0.05    0.12
Q18   1   0.7030  0.6199  0.6820  11.00000  0.05    0.10
Q19   1   0.5742  0.8591  0.6080  11.00000  0.05    0.10
Q20   1   0.4973  0.8144  0.4144  11.00000  0.05    0.08
;
_shelx_res_checksum              34392
