# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_bendyy
_database_code_depnum_ccdc_archive 'CCDC 1453756'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 Br4'
_chemical_formula_weight         421.77

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.3542(3)
_cell_length_b                   7.3675(6)
_cell_length_c                   8.7140(6)
_cell_angle_alpha                72.481(7)
_cell_angle_beta                 83.722(6)
_cell_angle_gamma                84.917(6)
_cell_volume                     264.52(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4965
_cell_measurement_theta_min      2.4550
_cell_measurement_theta_max      30.5270

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             194
_exptl_absorpt_coefficient_mu    15.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.14264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13988
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         30.81
_reflns_number_total             1543
_reflns_number_gt                1387
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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     
'calc w=1/[σ²(Fo²)+(0.0223P)²+0.2829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         1543
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73548(6) 0.69125(4) 0.11995(3) 0.02121(8) Uani 1 1 d . . .
Br2 Br 0.80843(6) 0.12544(3) 0.25230(3) 0.01605(8) Uani 1 1 d . . .
C1 C 0.7368(5) 0.4023(3) 0.4255(3) 0.0134(4) Uani 1 1 d . . .
C2 C 0.6015(5) 0.5771(3) 0.3397(3) 0.0127(4) Uani 1 1 d . . .
C3 C 0.3691(6) 0.6739(3) 0.4119(3) 0.0140(4) Uani 1 1 d . . .
H3 H 0.2813 0.7927 0.3504 0.017 Uiso 1 1 calc R . .
C4 C 0.9878(6) 0.2945(4) 0.3523(3) 0.0162(5) Uani 1 1 d . . .
H4A H 1.1202 0.2175 0.4368 0.019 Uiso 1 1 calc R . .
H4B H 1.1187 0.3852 0.2694 0.019 Uiso 1 1 calc R . .

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 0.02919(16) 0.01992(13) 0.01374(12) -0.00466(9) 0.00287(10) -0.00415(11)
Br2 0.01777(14) 0.01457(12) 0.01814(12) -0.00843(9) -0.00071(9) -0.00160(9)
C1 0.0107(11) 0.0158(11) 0.0167(11) -0.0087(9) -0.0017(8) -0.0033(8)
C2 0.0110(11) 0.0164(11) 0.0122(10) -0.0057(8) 0.0002(8) -0.0050(9)
C3 0.0153(12) 0.0109(10) 0.0173(11) -0.0053(8) -0.0040(9) -0.0017(9)
C4 0.0143(12) 0.0193(11) 0.0190(11) -0.0112(9) -0.0019(9) -0.0021(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.


 Br...Br contacts

      3.7610 (0.0004)  Br1 - Br2_$3
      3.5663 (0.0005)  Br1 - Br2_$4

    84.45 ( 0.07)  C2 - Br1 - Br2_$3
   158.25 ( 0.07)  Br1 - Br2_$3 - C4_$3
   164.25 ( 0.07)  C2 - Br1 - Br2_$4
    91.87 ( 0.07)  Br1 - Br2_$4 - C4_$4

 Operators for generating equivalent atoms:

 $3   x, y+1, z
 $4   -x+2, -y+1, -z
;

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 C2 1.894(2) . ?
Br2 C4 1.973(2) . ?
C1 C2 1.395(3) . ?
C1 C3 1.400(3) 2_666 ?
C1 C4 1.494(3) . ?
C2 C3 1.390(3) . ?
C3 C1 1.400(3) 2_666 ?

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 C1 C3 117.9(2) . 2_666 ?
C2 C1 C4 123.2(2) . . ?
C3 C1 C4 119.0(2) 2_666 . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 Br1 117.96(18) . . ?
C1 C2 Br1 120.41(17) . . ?
C2 C3 C1 120.5(2) . 2_666 ?
C1 C4 Br2 110.34(16) . . ?

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 C1 C2 C3 0.0(4) 2_666 . . . ?
C4 C1 C2 C3 -179.8(2) . . . . ?
C3 C1 C2 Br1 179.20(16) 2_666 . . . ?
C4 C1 C2 Br1 -0.6(3) . . . . ?
C1 C2 C3 C1 0.0(4) . . . 2_666 ?
Br1 C2 C3 C1 -179.22(16) . . . 2_666 ?
C2 C1 C4 Br2 -88.1(2) . . . . ?
C3 C1 C4 Br2 92.1(2) 2_666 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 Br2 0.95 3.03 3.934(2) 158.6 1_465
C4 H4A Br2 0.99 3.12 4.000(3) 148.6 2_756

_diffrn_measured_fraction_theta_max 0.927
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.127

_iucr_refine_instructions_details 
;

TITL bendyy in P-1
CELL 0.71073   4.354233   7.367495   8.713953  72.4813  83.7217  84.9171
ZERR    1.00   0.0003   0.0006   0.0006   0.007   0.006   0.006
LATT  1
SFAC C H Br
UNIT 8 6 4
TEMP -173
SIZE 0.35 0.1 0.03
FMAP   2
PLAN   10
L.S.   4
ACTA 61
CONF

EQIV $1 -1+x,1+y,z
HTAB C3 BR2_$1
EQIV $2 2-x,-y,1-z
HTAB C4 BR2_$2

EQIV $3 x,1+y,z
RTAB CONT BR1 BR2_$3
RTAB ANGL C2 BR1 BR2_$3
RTAB ANGL BR1 BR2_$3 C4_$3
EQIV $4 2-x,1-y,-z
RTAB CONT BR1 BR2_$4
RTAB ANGL C2 BR1 BR2_$4
RTAB ANGL BR1 BR2_$4 C4_$4

WGHT    0.022300    0.282900
FVAR       8.35277
BR1   3    0.735482    0.691247    0.119950    11.00000    0.02919    0.01992 =
         0.01374   -0.00466    0.00287   -0.00415
BR2   3    0.808429    0.125435    0.252298    11.00000    0.01777    0.01457 =
         0.01814   -0.00843   -0.00071   -0.00160
C1    1    0.736786    0.402339    0.425504    11.00000    0.01072    0.01584 =
         0.01671   -0.00871   -0.00174   -0.00332
C2    1    0.601460    0.577120    0.339674    11.00000    0.01099    0.01638 =
         0.01224   -0.00574    0.00021   -0.00499
C3    1    0.369075    0.673886    0.411883    11.00000    0.01531    0.01093 =
         0.01728   -0.00525   -0.00401   -0.00171
AFIX  43
H3    2    0.281346    0.792714    0.350404    11.00000   -1.20000
AFIX   0
C4    1    0.987756    0.294486    0.352268    11.00000    0.01426    0.01931 =
         0.01901   -0.01125   -0.00187   -0.00213
AFIX  23
H4A   2    1.120161    0.217489    0.436796    11.00000   -1.20000
H4B   2    1.118719    0.385189    0.269403    11.00000   -1.20000
HKLF    4
;
####################################################################### 
# 
# 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_bendee_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1453757'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 Br4'
_chemical_formula_weight         421.77

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   6.6114(5)
_cell_length_b                   8.7776(6)
_cell_length_c                   9.1807(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.041(7)
_cell_angle_gamma                90.00
_cell_volume                     516.86(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2279
_cell_measurement_theta_min      3.2260
_cell_measurement_theta_max      27.6220

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388
_exptl_absorpt_coefficient_mu    15.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;


_exptl_special_details           
;
 The crystal was a non-merohedral twin with a small second component
 rotated by ca. 11 degrees from the main component. There was little
 overlap between reflections (only ca. 450 were overlapped) and the
 data reduction simply removed these reflections. The completeness is
 still effectively 100%.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10821
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         29.38
_reflns_number_total             1328
_reflns_number_gt                918
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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     
'calc w=1/[σ²(Fo²)+(0.0149P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         1328
_refine_ls_number_parameters     55
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0416
_refine_ls_wR_factor_gt          0.0404
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.876
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.17140(5) 0.25441(5) 0.56527(4) 0.01456(10) Uani 1 1 d . . .
Br2 Br 0.72474(5) 0.41531(4) 0.64917(4) 0.01423(10) Uani 1 1 d . . .
C1 C 0.5727(5) 0.1097(4) 0.6144(4) 0.0100(8) Uani 1 1 d U . .
C2 C 0.3665(5) 0.1091(4) 0.5288(4) 0.0082(7) Uani 1 1 d U . .
C3 C 0.2969(5) 0.0024(4) 0.4182(4) 0.0109(8) Uani 1 1 d U . .
H3 H 0.1556 0.0056 0.3625 0.013 Uiso 1 1 calc R . .
C4 C 0.6548(5) 0.2226(4) 0.7359(4) 0.0131(8) Uani 1 1 d U . .
H4A H 0.7808 0.1809 0.8058 0.016 Uiso 1 1 calc R . .
H4B H 0.5486 0.2418 0.7934 0.016 Uiso 1 1 calc R . .

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 0.01366(18) 0.0133(2) 0.0173(2) -0.00029(18) 0.00490(14) 0.00323(17)
Br2 0.01511(19) 0.0117(2) 0.01570(19) -0.00342(18) 0.00335(14) -0.00070(18)
C1 0.0125(12) 0.0096(14) 0.0080(12) 0.0026(11) 0.0028(10) -0.0019(11)
C2 0.0092(12) 0.0075(13) 0.0085(12) 0.0011(11) 0.0033(10) 0.0018(11)
C3 0.0098(13) 0.0125(14) 0.0093(13) 0.0031(11) 0.0001(10) 0.0001(11)
C4 0.0150(13) 0.0139(14) 0.0105(13) 0.0022(11) 0.0035(10) -0.0006(11)

_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 C2 1.901(3) . ?
Br2 C4 1.972(3) . ?
C1 C3 1.388(5) 3_656 ?
C1 C2 1.399(4) . ?
C1 C4 1.492(5) . ?
C2 C3 1.376(5) . ?
C3 C1 1.388(5) 3_656 ?

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
C3 C1 C2 116.6(3) 3_656 . ?
C3 C1 C4 120.0(3) 3_656 . ?
C2 C1 C4 123.4(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 Br1 117.8(2) . . ?
C1 C2 Br1 120.6(3) . . ?
C2 C3 C1 121.8(3) . 3_656 ?
C1 C4 Br2 110.3(2) . . ?

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 C1 C2 C3 0.1(5) 3_656 . . . ?
C4 C1 C2 C3 -179.7(3) . . . . ?
C3 C1 C2 Br1 178.8(2) 3_656 . . . ?
C4 C1 C2 Br1 -1.0(4) . . . . ?
C1 C2 C3 C1 -0.1(6) . . . 3_656 ?
Br1 C2 C3 C1 -178.8(3) . . . 3_656 ?
C3 C1 C4 Br2 99.2(3) 3_656 . . . ?
C2 C1 C4 Br2 -81.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4A Br1 0.99 3.11 3.980(4) 147.2 4_666
C3 H3 Br2 0.95 3.12 4.049(3) 166.7 4_465

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.173

_iucr_refine_instructions_datails 
;
TITL bendee in P2(1)/c
CELL 0.71073   6.611367   8.777642   9.180729  90.0000 104.0405  90.0000
ZERR    2.00   0.0005   0.0006   0.0006   0.0000   0.007   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H Br
UNIT 16 12 8
TEMP -173
SIZE 0.1 0.08 0.04
MERG   2
FMAP   2
PLAN   10
L.S.   4
ISOR $C 0.0015
ACTA 56
CONF

EQIV $1 1+x,0.5-y,0.5+z
HTAB C4 BR1_$1
EQIV $2 -1+x,0.5-y,-0.5+z
HTAB C3 BR2_$2

EQIV $3 -1+x,y,z
RTAB CONT BR1 BR2_$3
RTAB ANGL C2 BR1 BR2_$3
RTAB ANGL BR1 BR2_$3 C4_$3

EQIV $4 1-x,1-y,1-z
RTAB CONT BR1 BR2_$4
RTAB ANGL C2 BR1 BR2_$4
RTAB ANGL BR1 BR2_$4 C4_$4

EQIV $5 1-x,-0.5+y,1.5-z
RTAB CONT BR1 BR2_$5
RTAB ANGL C2 BR1 BR2_$5
RTAB ANGL BR1 BR2_$5 C4_$5

RTAB CONT BR2 BR2_$4
RTAB ANGL C4 BR2 BR2_$4
RTAB ANGL BR2 BR2_$4 C4_$4

WGHT    0.014900
FVAR       3.08318
BR1   3    0.171399    0.254409    0.565272    11.00000    0.01366    0.01331 =
         0.01730   -0.00029    0.00490    0.00323
BR2   3    0.724742    0.415307    0.649167    11.00000    0.01511    0.01169 =
         0.01570   -0.00342    0.00335   -0.00070
C1    1    0.572735    0.109721    0.614396    11.00000    0.01255    0.00959 =
         0.00797    0.00258    0.00281   -0.00190
C2    1    0.366537    0.109071    0.528784    11.00000    0.00915    0.00752 =
         0.00851    0.00109    0.00328    0.00183
C3    1    0.296872    0.002432    0.418180    11.00000    0.00981    0.01251 =
         0.00933    0.00309    0.00011    0.00012
AFIX  43
H3    2    0.155604    0.005634    0.362549    11.00000   -1.20000
AFIX   0
C4    1    0.654771    0.222585    0.735876    11.00000    0.01500    0.01392 =
         0.01047    0.00224    0.00349   -0.00063
AFIX  23
H4A   2    0.780780    0.180940    0.805779    11.00000   -1.20000
H4B   2    0.548576    0.241782    0.793397    11.00000   -1.20000

HKLF    4
;


#=============================================================================
# end of cif data for "bendee" (compound 1, polymorph II)
#=============================================================================

#=============================================================================
# end of combined cif file
#=============================================================================

