# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1043184'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_date             2015-01-02T09:55:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 2-methyl-4-amino-quinoline form I
;
_chemical_name_common            '4-aminoquinaldine form I'
_chemical_formula_moiety         'C10 H10 N2'
_chemical_formula_sum            'C10 H10 N2'
_chemical_formula_weight         158.2

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   5.2162(4)
_cell_length_b                   12.3693(9)
_cell_length_c                   13.1192(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.065(3)
_cell_angle_gamma                90
_cell_volume                     835.89(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4579
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_description       plate
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             336
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9903
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_number            4759
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.145
_diffrn_reflns_theta_max         25.235
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_number_total             1502
_reflns_number_gt                1104
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0651P)²+0.0073P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1502
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.108
_refine_diff_density_rms         0.025

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0883(2) 0.74128(9) 0.44760(8) 0.0556(3) Uani 1 d . .
N2 N -0.0078(3) 0.63955(12) 0.13815(10) 0.0696(4) Uani 1 d . .
H1 H -0.127(3) 0.5925(14) 0.1236(14) 0.087(6) Uiso 1 d . .
H2 H 0.035(3) 0.6812(12) 0.0873(13) 0.079(5) Uiso 1 d . .
C1 C -0.0734(2) 0.66225(11) 0.41195(10) 0.0558(4) Uani 1 d . .
C2 C -0.1053(3) 0.62640(11) 0.30989(10) 0.0572(4) Uani 1 d . .
H3 H -0.2185 0.5695 0.2896 0.052(3) Uiso 1 calc . .
C3 C 0.0271(2) 0.67341(10) 0.23863(9) 0.0508(3) Uani 1 d . .
C4 C 0.2076(2) 0.75717(9) 0.27428(9) 0.0457(3) Uani 1 d . .
C5 C 0.3675(2) 0.80900(10) 0.21159(10) 0.0543(4) Uani 1 d . .
H5 H 0.3535 0.7902 0.1423 0.075(4) Uiso 1 calc . .
C6 C 0.5413(3) 0.88590(11) 0.25117(11) 0.0618(4) Uani 1 d . .
H6 H 0.6471 0.9183 0.2091 0.073(4) Uiso 1 calc . .
C7 C 0.5618(3) 0.91647(12) 0.35444(13) 0.0665(4) Uani 1 d . .
H7 H 0.6805 0.9694 0.3809 0.075(4) Uiso 1 calc . .
C8 C 0.4086(3) 0.86905(11) 0.41666(11) 0.0621(4) Uani 1 d . .
H8 H 0.423 0.8908 0.4852 0.074(4) Uiso 1 calc . .
C9 C 0.2288(2) 0.78778(10) 0.37952(9) 0.0486(3) Uani 1 d . .
C10 C -0.2299(3) 0.61244(13) 0.48660(13) 0.0744(5) Uani 1 d . .
H10A H -0.185 0.6461 0.553 0.094(11) Uiso 0.5 calc . .
H10B H -0.1933 0.5364 0.4926 0.069(8) Uiso 0.5 calc . .
H10C H -0.4114 0.623 0.462 0.080(9) Uiso 0.5 calc . .
H10D H -0.3415 0.5576 0.452 0.070(9) Uiso 0.5 calc . .
H10E H -0.3332 0.6672 0.5124 0.056(7) Uiso 0.5 calc . .
H10F H -0.115 0.5807 0.543 0.063(8) Uiso 0.5 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
N1 C1 1.3273(16) . ?
N1 C9 1.3683(15) . ?
N2 C3 1.3677(17) . ?
C1 C2 1.3953(18) . ?
C1 C10 1.5023(18) . ?
C2 C3 1.3758(18) . ?
C3 C4 1.4283(17) . ?
C4 C5 1.4138(17) . ?
C4 C9 1.4191(16) . ?
C5 C6 1.3594(19) . ?
C6 C7 1.394(2) . ?
C7 C8 1.362(2) . ?
C8 C9 1.4082(18) . ?

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
C1 N1 C9 117.11(11) . . ?
N1 C1 C2 123.05(11) . . ?
N1 C1 C10 116.92(13) . . ?
C2 C1 C10 120.02(13) . . ?
C3 C2 C1 121.40(13) . . ?
N2 C3 C2 121.38(13) . . ?
N2 C3 C4 121.23(12) . . ?
C2 C3 C4 117.37(12) . . ?
C5 C4 C9 118.84(11) . . ?
C5 C4 C3 123.86(11) . . ?
C9 C4 C3 117.29(10) . . ?
C6 C5 C4 120.93(12) . . ?
C5 C6 C7 120.36(13) . . ?
C8 C7 C6 120.21(13) . . ?
C7 C8 C9 121.44(13) . . ?
N1 C9 C8 118.05(11) . . ?
N1 C9 C4 123.73(11) . . ?
C8 C9 C4 118.21(11) . . ?

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
N2 H2 N1 0.898(17) 2.126(17) 3.0112(18) 168.7(14) 4_575


# END of CIF
_chemical_melting_point          440
_exptl_crystal_colour            colorless
####################################################################### 
# 
# 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_AHII
_database_code_depnum_ccdc_archive 'CCDC 1043185'
_audit_update_record             
;
2015-02-20 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_date             2015-01-02T10:19:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 2-methyl-4-amino-quinoline form II
;
_chemical_name_common            '4-aminoquinaldine form II'
_chemical_formula_moiety         'C10  H10  N2, C0.08  Cl0.33'
_chemical_formula_sum            'C10.08 H10 Cl0.33 N2'
_chemical_formula_weight         171.02

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   28.4074(8)
_cell_length_b                   28.4074(8)
_cell_length_c                   11.9126(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8325.3(6)
_cell_formula_units_Z            36
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4413
_cell_measurement_theta_min      3.1087
_cell_measurement_theta_max      67.3487
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3246.4
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_number            11536
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.434
_diffrn_reflns_theta_max         25.171
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_number_total             3315
_reflns_number_gt                2661
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
  The hydrogen atoms in the -CH3 groups of AH II were found to be statistically 
disordered over two positions with occupancies 0.63:0.37 and 0.59:0.41, 
respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+6.7753P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3315
_refine_ls_number_parameters     275
_refine_ls_number_restraints     34
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1637
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.042

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.67658(8) 0.19275(8) 0.01082(16) 0.0528(5) Uani 1 d . .
C2A C 0.72507(8) 0.19454(8) 0.03801(16) 0.0511(5) Uani 1 d . .
H3A H 0.7585 0.2276 0.0288 0.061 Uiso 1 calc . .
C3A C 0.72550(7) 0.14886(7) 0.07836(16) 0.0490(4) Uani 1 d . .
C4A C 0.67407(8) 0.09963(8) 0.08842(16) 0.0502(4) Uani 1 d . .
C5A C 0.66843(9) 0.05156(8) 0.1348(2) 0.0640(6) Uani 1 d . .
H5A H 0.6999 0.0501 0.1562 0.077 Uiso 1 calc . .
C6A C 0.61801(11) 0.00674(9) 0.1495(3) 0.0782(7) Uani 1 d . .
H6A H 0.6145 -0.0254 0.182 0.094 Uiso 1 calc . .
C7A C 0.57153(10) 0.00855(10) 0.1164(3) 0.0807(7) Uani 1 d . .
H7A H 0.5367 -0.0227 0.126 0.097 Uiso 1 calc . .
C8A C 0.57568(9) 0.05412(10) 0.0709(2) 0.0698(6) Uani 1 d . .
H8A H 0.5437 0.0543 0.0479 0.084 Uiso 1 calc . .
C9A C 0.62702(8) 0.10162(8) 0.05698(17) 0.0534(5) Uani 1 d . .
C10A C 0.67781(10) 0.24397(10) -0.0296(2) 0.0728(6) Uani 1 d . .
H10A H 0.7155 0.274 -0.0314 0.109 Uiso 0.63 calc . .
H10B H 0.6565 0.253 0.0217 0.109 Uiso 0.63 calc . .
H10C H 0.6622 0.238 -0.1052 0.109 Uiso 0.63 calc . .
H10D H 0.6407 0.236 -0.0452 0.109 Uiso 0.37 calc . .
H10E H 0.6996 0.257 -0.0982 0.109 Uiso 0.37 calc . .
H10F H 0.6939 0.272 0.0286 0.109 Uiso 0.37 calc . .
N1A N 0.62848(7) 0.14793(7) 0.01739(14) 0.0555(4) Uani 1 d . .
N2A N 0.77198(7) 0.15040(8) 0.10772(18) 0.0622(5) Uani 1 d . .
H1A H 0.8018(11) 0.1825(11) 0.103(2) 0.064(6) Uiso 1 d . .
H2A H 0.7702(11) 0.1211(12) 0.143(2) 0.079(7) Uiso 1 d . .
C1B C 0.87912(8) 0.27023(8) -0.01735(19) 0.0557(5) Uani 1 d . .
C2B C 0.87340(8) 0.30987(8) -0.07514(17) 0.0536(5) Uani 1 d . .
H3B H 0.8762 0.3115 -0.1547 0.064 Uiso 1 calc . .
C3B C 0.86382(8) 0.34663(7) -0.01866(16) 0.0502(4) Uani 1 d . .
C4B C 0.85749(7) 0.34106(7) 0.10075(16) 0.0482(4) Uani 1 d . .
C5B C 0.84674(10) 0.37509(9) 0.16895(18) 0.0616(5) Uani 1 d . .
H5B H 0.8451 0.4047 0.136 0.074 Uiso 1 calc . .
C6B C 0.83859(11) 0.36621(10) 0.28154(19) 0.0707(6) Uani 1 d . .
H6B H 0.8319 0.3899 0.3263 0.085 Uiso 1 calc . .
C7B C 0.84008(10) 0.32275(10) 0.33106(19) 0.0672(6) Uani 1 d . .
H7B H 0.8329 0.3159 0.409 0.081 Uiso 1 calc . .
C8B C 0.85187(9) 0.28986(9) 0.26837(18) 0.0618(5) Uani 1 d . .
H8B H 0.8537 0.2609 0.3037 0.074 Uiso 1 calc . .
C9B C 0.86140(7) 0.29807(7) 0.15192(17) 0.0506(5) Uani 1 d . .
C10B C 0.89325(12) 0.23275(10) -0.0805(3) 0.0800(7) Uani 1 d . .
H10G H 0.897 0.2417 -0.1606 0.12 Uiso 0.59 calc . .
H10H H 0.8643 0.195 -0.0698 0.12 Uiso 0.59 calc . .
H10I H 0.9276 0.2373 -0.0519 0.12 Uiso 0.59 calc . .
H10J H 0.8956 0.2076 -0.0276 0.12 Uiso 0.41 calc . .
H10K H 0.9283 0.2543 -0.1184 0.12 Uiso 0.41 calc . .
H10L H 0.865 0.2121 -0.1363 0.12 Uiso 0.41 calc . .
N1B N 0.87304(7) 0.26340(6) 0.09285(15) 0.0559(4) Uani 1 d . .
N2B N 0.86040(9) 0.38666(8) -0.07363(17) 0.0648(5) Uani 1 d . .
H1B H 0.8644(10) 0.3889(10) -0.146(2) 0.065(7) Uiso 1 d . .
H2B H 0.8549(10) 0.4113(11) -0.035(2) 0.069(7) Uiso 1 d . .
C1S C 0.6667 0.3333 0.3333 0.156(6) Uani 1 d . .
Cl1 Cl 0.67760(18) 0.28307(15) 0.3845(5) 0.116(2) Uani 0.1667 d . .
Cl2 Cl 0.6575(3) 0.3692(2) 0.4441(4) 0.135(3) Uani 0.1667 d . .
Cl3 Cl 0.7211(3) 0.3796(3) 0.2499(7) 0.228(6) Uani 0.1667 d . .
Cl4 Cl 0.6074(2) 0.3048(4) 0.2493(6) 0.195(5) Uani 0.1667 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1A N1A 1.325(3) . ?
C1A C2A 1.391(3) . ?
C1A C10A 1.516(3) . ?
C2A C3A 1.390(3) . ?
C3A N2A 1.345(2) . ?
C3A C4A 1.436(3) . ?
C4A C5A 1.406(3) . ?
C4A C9A 1.416(3) . ?
C5A C6A 1.371(3) . ?
C6A C7A 1.403(4) . ?
C7A C8A 1.353(4) . ?
C8A C9A 1.417(3) . ?
C9A N1A 1.378(3) . ?
C1B N1B 1.326(3) . ?
C1B C2B 1.397(3) . ?
C1B C10B 1.512(3) . ?
C2B C3B 1.379(3) . ?
C3B N2B 1.357(3) . ?
C3B C4B 1.433(3) . ?
C4B C5B 1.408(3) . ?
C4B C9B 1.418(3) . ?
C5B C6B 1.363(3) . ?
C6B C7B 1.388(3) . ?
C7B C8B 1.362(3) . ?
C8B C9B 1.410(3) . ?
C9B N1B 1.379(3) . ?
C1S Cl1 1.717(3) 16_655 ?
C1S Cl1 1.717(3) 2_655 ?
C1S Cl1 1.717(3) 3_665 ?
C1S Cl1 1.718(3) 17 ?
C1S Cl1 1.718(3) . ?
C1S Cl1 1.718(3) 18_545 ?
C1S Cl3 1.752(4) 18_545 ?
C1S Cl3 1.753(4) 16_655 ?
C1S Cl3 1.753(4) . ?
C1S Cl3 1.753(4) 3_665 ?
C1S Cl3 1.753(4) 2_655 ?
C1S Cl3 1.753(4) 17 ?
Cl1 Cl4 1.147(8) 18_545 ?
Cl1 Cl3 1.176(9) 17 ?
Cl1 Cl2 1.579(7) 2_655 ?
Cl1 Cl2 1.630(7) 3_665 ?
Cl1 Cl3 1.678(10) 3_665 ?
Cl1 Cl4 1.695(9) 2_655 ?
Cl1 Cl3 1.954(8) 16_655 ?
Cl1 Cl2 1.978(8) 16_655 ?
Cl1 Cl4 1.995(8) 16_655 ?
Cl1 Cl1 2.016(7) 17 ?
Cl1 Cl1 2.016(7) 18_545 ?
Cl2 Cl4 0.589(10) 17 ?
Cl2 Cl3 0.605(11) 18_545 ?
Cl2 Cl1 1.579(7) 3_665 ?
Cl2 Cl1 1.630(7) 2_655 ?
Cl2 Cl1 1.978(8) 16_655 ?
Cl2 Cl2 2.028(10) 2_655 ?
Cl2 Cl2 2.028(10) 3_665 ?
Cl2 Cl3 2.049(9) 16_655 ?
Cl2 Cl4 2.081(9) 16_655 ?
Cl2 Cl3 2.473(9) 17 ?
Cl2 Cl4 2.476(9) 18_545 ?
Cl3 Cl2 0.605(10) 17 ?
Cl3 Cl4 0.916(11) 3_665 ?
Cl3 Cl1 1.177(9) 18_545 ?
Cl3 Cl1 1.678(10) 2_655 ?
Cl3 Cl4 1.927(11) 2_655 ?
Cl3 Cl1 1.954(8) 16_655 ?
Cl3 Cl2 2.049(9) 16_655 ?
Cl3 Cl4 2.079(9) 16_655 ?
Cl3 Cl3 2.457(10) 18_545 ?
Cl3 Cl3 2.457(10) 17 ?
Cl3 Cl2 2.472(9) 18_545 ?
Cl4 Cl2 0.589(10) 18_545 ?
Cl4 Cl3 0.916(11) 2_655 ?
Cl4 Cl1 1.147(8) 17 ?
Cl4 Cl1 1.695(9) 3_665 ?
Cl4 Cl3 1.927(11) 3_665 ?
Cl4 Cl1 1.995(8) 16_655 ?
Cl4 Cl3 2.079(9) 16_655 ?
Cl4 Cl2 2.081(8) 16_655 ?
Cl4 Cl2 2.476(9) 17 ?
Cl4 Cl4 2.477(10) 17 ?
Cl4 Cl4 2.477(10) 18_545 ?

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
N1A C1A C2A 123.23(18) . . ?
N1A C1A C10A 117.33(18) . . ?
C2A C1A C10A 119.44(18) . . ?
C3A C2A C1A 121.15(18) . . ?
N2A C3A C2A 121.76(17) . . ?
N2A C3A C4A 120.94(17) . . ?
C2A C3A C4A 117.30(16) . . ?
C5A C4A C9A 119.42(18) . . ?
C5A C4A C3A 123.03(18) . . ?
C9A C4A C3A 117.40(17) . . ?
C6A C5A C4A 120.7(2) . . ?
C5A C6A C7A 119.7(2) . . ?
C8A C7A C6A 121.0(2) . . ?
C7A C8A C9A 120.9(2) . . ?
N1A C9A C4A 123.36(17) . . ?
N1A C9A C8A 118.30(18) . . ?
C4A C9A C8A 118.3(2) . . ?
C1A N1A C9A 117.52(16) . . ?
N1B C1B C2B 123.15(18) . . ?
N1B C1B C10B 116.77(19) . . ?
C2B C1B C10B 120.1(2) . . ?
C3B C2B C1B 121.10(19) . . ?
N2B C3B C2B 121.54(18) . . ?
N2B C3B C4B 120.93(17) . . ?
C2B C3B C4B 117.53(17) . . ?
C5B C4B C9B 118.71(18) . . ?
C5B C4B C3B 123.73(17) . . ?
C9B C4B C3B 117.55(17) . . ?
C6B C5B C4B 121.05(19) . . ?
C5B C6B C7B 120.3(2) . . ?
C8B C7B C6B 120.3(2) . . ?
C7B C8B C9B 121.23(19) . . ?
N1B C9B C8B 118.60(17) . . ?
N1B C9B C4B 123.09(18) . . ?
C8B C9B C4B 118.30(18) . . ?
C1B N1B C9B 117.46(16) . . ?
Cl1 C1S Cl1 71.9(2) 16_655 2_655 ?
Cl1 C1S Cl1 71.9(2) 16_655 3_665 ?
Cl1 C1S Cl1 108.1(2) 2_655 3_665 ?
Cl1 C1S Cl1 108.1(2) 16_655 17 ?
Cl1 C1S Cl1 180 2_655 17 ?
Cl1 C1S Cl1 71.9(2) 3_665 17 ?
Cl1 C1S Cl1 180 16_655 . ?
Cl1 C1S Cl1 108.1(2) 2_655 . ?
Cl1 C1S Cl1 108.1(2) 3_665 . ?
Cl1 C1S Cl1 71.9(2) 17 . ?
Cl1 C1S Cl1 108.1(2) 16_655 18_545 ?
Cl1 C1S Cl1 71.9(2) 2_655 18_545 ?
Cl1 C1S Cl1 180 3_665 18_545 ?
Cl1 C1S Cl1 108.1(2) 17 18_545 ?
Cl1 C1S Cl1 71.9(2) . 18_545 ?
Cl1 C1S Cl3 57.8(4) 16_655 18_545 ?
Cl1 C1S Cl3 39.6(3) 2_655 18_545 ?
Cl1 C1S Cl3 68.5(3) 3_665 18_545 ?
Cl1 C1S Cl3 140.4(3) 17 18_545 ?
Cl1 C1S Cl3 122.2(4) . 18_545 ?
Cl1 C1S Cl3 111.5(3) 18_545 18_545 ?
Cl1 C1S Cl3 111.5(3) 16_655 16_655 ?
Cl1 C1S Cl3 122.2(4) 2_655 16_655 ?
Cl1 C1S Cl3 39.6(3) 3_665 16_655 ?
Cl1 C1S Cl3 57.8(4) 17 16_655 ?
Cl1 C1S Cl3 68.5(3) . 16_655 ?
Cl1 C1S Cl3 140.4(3) 18_545 16_655 ?
Cl3 C1S Cl3 91.0(4) 18_545 16_655 ?
Cl1 C1S Cl3 68.5(3) 16_655 . ?
Cl1 C1S Cl3 57.8(4) 2_655 . ?
Cl1 C1S Cl3 140.4(3) 3_665 . ?
Cl1 C1S Cl3 122.2(4) 17 . ?
Cl1 C1S Cl3 111.5(3) . . ?
Cl1 C1S Cl3 39.6(3) 18_545 . ?
Cl3 C1S Cl3 89.0(4) 18_545 . ?
Cl3 C1S Cl3 180 16_655 . ?
Cl1 C1S Cl3 122.2(4) 16_655 3_665 ?
Cl1 C1S Cl3 140.4(3) 2_655 3_665 ?
Cl1 C1S Cl3 111.5(3) 3_665 3_665 ?
Cl1 C1S Cl3 39.6(3) 17 3_665 ?
Cl1 C1S Cl3 57.8(4) . 3_665 ?
Cl1 C1S Cl3 68.5(3) 18_545 3_665 ?
Cl3 C1S Cl3 180 18_545 3_665 ?
Cl3 C1S Cl3 89.0(4) 16_655 3_665 ?
Cl3 C1S Cl3 91.0(4) . 3_665 ?
Cl1 C1S Cl3 39.6(3) 16_655 2_655 ?
Cl1 C1S Cl3 111.5(3) 2_655 2_655 ?
Cl1 C1S Cl3 57.8(4) 3_665 2_655 ?
Cl1 C1S Cl3 68.5(3) 17 2_655 ?
Cl1 C1S Cl3 140.4(3) . 2_655 ?
Cl1 C1S Cl3 122.2(4) 18_545 2_655 ?
Cl3 C1S Cl3 89.0(4) 18_545 2_655 ?
Cl3 C1S Cl3 89.0(4) 16_655 2_655 ?
Cl3 C1S Cl3 91.0(4) . 2_655 ?
Cl3 C1S Cl3 91.0(4) 3_665 2_655 ?
Cl1 C1S Cl3 140.4(3) 16_655 17 ?
Cl1 C1S Cl3 68.5(3) 2_655 17 ?
Cl1 C1S Cl3 122.2(4) 3_665 17 ?
Cl1 C1S Cl3 111.5(3) 17 17 ?
Cl1 C1S Cl3 39.6(3) . 17 ?
Cl1 C1S Cl3 57.8(4) 18_545 17 ?
Cl3 C1S Cl3 91.0(4) 18_545 17 ?
Cl3 C1S Cl3 91.0(4) 16_655 17 ?
Cl3 C1S Cl3 89.0(4) . 17 ?
Cl3 C1S Cl3 89.0(4) 3_665 17 ?
Cl3 C1S Cl3 180 2_655 17 ?
Cl4 Cl1 Cl3 112.1(6) 18_545 17 ?
Cl4 Cl1 Cl2 17.1(5) 18_545 2_655 ?
Cl3 Cl1 Cl2 95.0(6) 17 2_655 ?
Cl4 Cl1 Cl2 95.5(6) 18_545 3_665 ?
Cl3 Cl1 Cl2 16.6(5) 17 3_665 ?
Cl2 Cl1 Cl2 78.4(6) 2_655 3_665 ?
Cl4 Cl1 Cl3 92.8(6) 18_545 3_665 ?
Cl3 Cl1 Cl3 117.7(5) 17 3_665 ?
Cl2 Cl1 Cl3 100.3(4) 2_655 3_665 ?
Cl2 Cl1 Cl3 119.5(4) 3_665 3_665 ?
Cl4 Cl1 Cl4 120.0(5) 18_545 2_655 ?
Cl3 Cl1 Cl4 90.9(5) 17 2_655 ?
Cl2 Cl1 Cl4 121.4(4) 2_655 2_655 ?
Cl2 Cl1 Cl4 98.6(4) 3_665 2_655 ?
Cl3 Cl1 Cl4 31.5(3) 3_665 2_655 ?
Cl4 Cl1 C1S 73.3(3) 18_545 . ?
Cl3 Cl1 C1S 71.8(3) 17 . ?
Cl2 Cl1 C1S 64.6(2) 2_655 . ?
Cl2 Cl1 C1S 63.5(2) 3_665 . ?
Cl3 Cl1 C1S 62.1(3) 3_665 . ?
Cl4 Cl1 C1S 62.5(3) 2_655 . ?
Cl4 Cl1 Cl3 16.7(3) 18_545 16_655 ?
Cl3 Cl1 Cl3 103.2(7) 17 16_655 ?
Cl2 Cl1 Cl3 15.5(4) 2_655 16_655 ?
Cl2 Cl1 Cl3 86.8(4) 3_665 16_655 ?
Cl3 Cl1 Cl3 84.8(4) 3_665 16_655 ?
Cl4 Cl1 Cl3 107.6(4) 2_655 16_655 ?
C1S Cl1 Cl3 56.58(19) . 16_655 ?
Cl4 Cl1 Cl2 104.4(5) 18_545 16_655 ?
Cl3 Cl1 Cl2 101.9(5) 17 16_655 ?
Cl2 Cl1 Cl2 108.0(3) 2_655 16_655 ?
Cl2 Cl1 Cl2 105.9(3) 3_665 16_655 ?
Cl3 Cl1 Cl2 16.6(3) 3_665 16_655 ?
Cl4 Cl1 Cl2 16.2(3) 2_655 16_655 ?
C1S Cl1 Cl2 56.50(18) . 16_655 ?
Cl3 Cl1 Cl2 93.2(3) 16_655 16_655 ?
Cl4 Cl1 Cl4 103.8(6) 18_545 16_655 ?
Cl3 Cl1 Cl4 15.5(3) 17 16_655 ?
Cl2 Cl1 Cl4 86.9(4) 2_655 16_655 ?
Cl2 Cl1 Cl4 14.7(4) 3_665 16_655 ?
Cl3 Cl1 Cl4 106.4(4) 3_665 16_655 ?
Cl4 Cl1 Cl4 83.9(4) 2_655 16_655 ?
C1S Cl1 Cl4 56.34(19) . 16_655 ?
Cl3 Cl1 Cl4 92.1(3) 16_655 16_655 ?
Cl2 Cl1 Cl4 91.9(3) 16_655 16_655 ?
Cl4 Cl1 Cl1 57.2(4) 18_545 17 ?
Cl3 Cl1 Cl1 125.8(3) 17 17 ?
Cl2 Cl1 Cl1 65.5(2) 2_655 17 ?
Cl2 Cl1 Cl1 116.3(2) 3_665 17 ?
Cl3 Cl1 Cl1 35.7(4) 3_665 17 ?
Cl4 Cl1 Cl1 64.3(4) 2_655 17 ?
C1S Cl1 Cl1 54.06(11) . 17 ?
Cl3 Cl1 Cl1 50.0(3) 16_655 17 ?
Cl2 Cl1 Cl1 48.1(3) 16_655 17 ?
Cl4 Cl1 Cl1 110.4(2) 16_655 17 ?
Cl4 Cl1 Cl1 127.3(3) 18_545 18_545 ?
Cl3 Cl1 Cl1 56.3(4) 17 18_545 ?
Cl2 Cl1 Cl1 117.2(2) 2_655 18_545 ?
Cl2 Cl1 Cl1 64.7(2) 3_665 18_545 ?
Cl3 Cl1 Cl1 63.1(4) 3_665 18_545 ?
Cl4 Cl1 Cl1 34.7(4) 2_655 18_545 ?
C1S Cl1 Cl1 54.06(11) . 18_545 ?
Cl3 Cl1 Cl1 110.6(2) 16_655 18_545 ?
Cl2 Cl1 Cl1 46.6(3) 16_655 18_545 ?
Cl4 Cl1 Cl1 50.0(3) 16_655 18_545 ?
Cl1 Cl1 Cl1 87.2(4) 17 18_545 ?
Cl4 Cl2 Cl3 100.2(18) 17 18_545 ?
Cl4 Cl2 Cl1 35.0(7) 17 3_665 ?
Cl3 Cl2 Cl1 120.2(11) 18_545 3_665 ?
Cl4 Cl2 Cl1 120.5(11) 17 2_655 ?
Cl3 Cl2 Cl1 33.8(7) 18_545 2_655 ?
Cl1 Cl2 Cl1 120.2(4) 3_665 2_655 ?
Cl4 Cl2 C1S 80.9(6) 17 . ?
Cl3 Cl2 C1S 79.0(6) 18_545 . ?
Cl1 Cl2 C1S 61.5(2) 3_665 . ?
Cl1 Cl2 C1S 60.7(2) 2_655 . ?
Cl4 Cl2 Cl1 53.5(9) 17 16_655 ?
Cl3 Cl2 Cl1 52.4(9) 18_545 16_655 ?
Cl1 Cl2 Cl1 68.0(3) 3_665 16_655 ?
Cl1 Cl2 Cl1 67.1(3) 2_655 16_655 ?
C1S Cl2 Cl1 54.28(17) . 16_655 ?
Cl4 Cl2 Cl2 86.9(10) 17 2_655 ?
Cl3 Cl2 Cl2 131.8(6) 18_545 2_655 ?
Cl1 Cl2 Cl2 51.9(4) 3_665 2_655 ?
Cl1 Cl2 Cl2 102.6(3) 2_655 2_655 ?
C1S Cl2 Cl2 54.92(17) . 2_655 ?
Cl1 Cl2 Cl2 101.6(2) 16_655 2_655 ?
Cl4 Cl2 Cl2 134.4(6) 17 3_665 ?
Cl3 Cl2 Cl2 83.5(10) 18_545 3_665 ?
Cl1 Cl2 Cl2 104.5(3) 3_665 3_665 ?
Cl1 Cl2 Cl2 49.7(4) 2_655 3_665 ?
C1S Cl2 Cl2 54.92(17) . 3_665 ?
Cl1 Cl2 Cl2 100.4(2) 16_655 3_665 ?
Cl2 Cl2 Cl2 59.9960(10) 2_655 3_665 ?
Cl4 Cl2 Cl3 69.8(9) 17 16_655 ?
Cl3 Cl2 Cl3 132.8(8) 18_545 16_655 ?
Cl1 Cl2 Cl3 34.9(3) 3_665 16_655 ?
Cl1 Cl2 Cl3 110.8(3) 2_655 16_655 ?
C1S Cl2 Cl3 54.1(2) . 16_655 ?
Cl1 Cl2 Cl3 90.8(3) 16_655 16_655 ?
Cl2 Cl2 Cl3 17.1(3) 2_655 16_655 ?
Cl2 Cl2 Cl3 74.7(3) 3_665 16_655 ?
Cl4 Cl2 Cl4 134.3(8) 17 16_655 ?
Cl3 Cl2 Cl4 67.0(9) 18_545 16_655 ?
Cl1 Cl2 Cl4 112.0(3) 3_665 16_655 ?
Cl1 Cl2 Cl4 33.3(3) 2_655 16_655 ?
C1S Cl2 Cl4 54.0(2) . 16_655 ?
Cl1 Cl2 Cl4 89.6(3) 16_655 16_655 ?
Cl2 Cl2 Cl4 74.1(3) 2_655 16_655 ?
Cl2 Cl2 Cl4 16.4(3) 3_665 16_655 ?
Cl3 Cl2 Cl4 87.0(3) 16_655 16_655 ?
Cl4 Cl2 Cl3 123.9(7) 17 17 ?
Cl3 Cl2 Cl3 85.6(7) 18_545 17 ?
Cl1 Cl2 Cl3 94.6(3) 3_665 17 ?
Cl1 Cl2 Cl3 52.1(3) 2_655 17 ?
C1S Cl2 Cl3 45.1(2) . 17 ?
Cl1 Cl2 Cl3 93.7(3) 16_655 17 ?
Cl2 Cl2 Cl3 53.1(2) 2_655 17 ?
Cl2 Cl2 Cl3 10.5(2) 3_665 17 ?
Cl3 Cl2 Cl3 66.35(19) 16_655 17 ?
Cl4 Cl2 Cl3 21.0(3) 16_655 17 ?
Cl4 Cl2 Cl4 88.3(7) 17 18_545 ?
Cl3 Cl2 Cl4 122.0(7) 18_545 18_545 ?
Cl1 Cl2 Cl4 53.6(3) 3_665 18_545 ?
Cl1 Cl2 Cl4 93.6(3) 2_655 18_545 ?
C1S Cl2 Cl4 45.6(2) . 18_545 ?
Cl1 Cl2 Cl4 94.7(3) 16_655 18_545 ?
Cl2 Cl2 Cl4 9.8(2) 2_655 18_545 ?
Cl2 Cl2 Cl4 53.9(2) 3_665 18_545 ?
Cl3 Cl2 Cl4 20.7(3) 16_655 18_545 ?
Cl4 Cl2 Cl4 66.73(19) 16_655 18_545 ?
Cl3 Cl2 Cl4 45.8(3) 17 18_545 ?
Cl2 Cl3 Cl4 39.3(11) 17 3_665 ?
Cl2 Cl3 Cl1 129.5(11) 17 18_545 ?
Cl4 Cl3 Cl1 144.5(5) 3_665 18_545 ?
Cl2 Cl3 Cl1 111.0(10) 17 2_655 ?
Cl4 Cl3 Cl1 75.2(7) 3_665 2_655 ?
Cl1 Cl3 Cl1 88.0(5) 18_545 2_655 ?
Cl2 Cl3 C1S 81.2(6) 17 . ?
Cl4 Cl3 C1S 75.9(4) 3_665 . ?
Cl1 Cl3 C1S 68.6(3) 18_545 . ?
Cl1 Cl3 C1S 60.0(2) 2_655 . ?
Cl2 Cl3 Cl4 96.1(11) 17 2_655 ?
Cl4 Cl3 Cl4 121.3(9) 3_665 2_655 ?
Cl1 Cl3 Cl4 33.5(3) 18_545 2_655 ?
Cl1 Cl3 Cl4 104.8(4) 2_655 2_655 ?
C1S Cl3 Cl4 57.2(3) . 2_655 ?
Cl2 Cl3 Cl1 44.3(8) 17 16_655 ?
Cl4 Cl3 Cl1 21.1(3) 3_665 16_655 ?
Cl1 Cl3 Cl1 123.4(4) 18_545 16_655 ?
Cl1 Cl3 Cl1 66.9(3) 2_655 16_655 ?
C1S Cl3 Cl1 54.89(19) . 16_655 ?
Cl4 Cl3 Cl1 103.5(4) 2_655 16_655 ?
Cl2 Cl3 Cl2 79.5(10) 17 16_655 ?
Cl4 Cl3 Cl2 106.9(9) 3_665 16_655 ?
Cl1 Cl3 Cl2 50.1(4) 18_545 16_655 ?
Cl1 Cl3 Cl2 110.9(3) 2_655 16_655 ?
C1S Cl3 Cl2 54.62(19) . 16_655 ?
Cl4 Cl3 Cl2 16.7(3) 2_655 16_655 ?
Cl1 Cl3 Cl2 91.4(3) 16_655 16_655 ?
Cl2 Cl3 Cl4 131.6(8) 17 16_655 ?
Cl4 Cl3 Cl4 104.8(6) 3_665 16_655 ?
Cl1 Cl3 Cl4 54.6(5) 18_545 16_655 ?
Cl1 Cl3 Cl4 33.5(3) 2_655 16_655 ?
C1S Cl3 Cl4 54.21(19) . 16_655 ?
Cl4 Cl3 Cl4 76.3(4) 2_655 16_655 ?
Cl1 Cl3 Cl4 90.3(3) 16_655 16_655 ?
Cl2 Cl3 Cl4 87.5(3) 16_655 16_655 ?
Cl2 Cl3 Cl3 87.1(7) 17 18_545 ?
Cl4 Cl3 Cl3 55.4(4) 3_665 18_545 ?
Cl1 Cl3 Cl3 98.0(6) 18_545 18_545 ?
Cl1 Cl3 Cl3 25.1(3) 2_655 18_545 ?
C1S Cl3 Cl3 45.5(2) . 18_545 ?
Cl4 Cl3 Cl3 101.0(3) 2_655 18_545 ?
Cl1 Cl3 Cl3 42.9(2) 16_655 18_545 ?
Cl2 Cl3 Cl3 100.1(2) 16_655 18_545 ?
Cl4 Cl3 Cl3 49.4(4) 16_655 18_545 ?
Cl2 Cl3 Cl3 126.4(6) 17 17 ?
Cl4 Cl3 Cl3 113.8(6) 3_665 17 ?
Cl1 Cl3 Cl3 37.2(3) 18_545 17 ?
Cl1 Cl3 Cl3 52.4(4) 2_655 17 ?
C1S Cl3 Cl3 45.5(2) . 17 ?
Cl4 Cl3 Cl3 55.0(2) 2_655 17 ?
Cl1 Cl3 Cl3 94.8(3) 16_655 17 ?
Cl2 Cl3 Cl3 66.70(19) 16_655 17 ?
Cl4 Cl3 Cl3 21.3(3) 16_655 17 ?
Cl3 Cl3 Cl3 61.2(5) 18_545 17 ?
Cl2 Cl3 Cl2 37.7(5) 17 18_545 ?
Cl4 Cl3 Cl2 54.6(7) 3_665 18_545 ?
Cl1 Cl3 Cl2 97.1(4) 18_545 18_545 ?
Cl1 Cl3 Cl2 94.9(3) 2_655 18_545 ?
C1S Cl3 Cl2 45.5(2) . 18_545 ?
Cl4 Cl3 Cl2 67.2(4) 2_655 18_545 ?
Cl1 Cl3 Cl2 41.2(3) 16_655 18_545 ?
Cl2 Cl3 Cl2 52.3(2) 16_655 18_545 ?
Cl4 Cl3 Cl2 99.6(3) 16_655 18_545 ?
Cl3 Cl3 Cl2 70.87(15) 18_545 18_545 ?
Cl3 Cl3 Cl2 89.30(18) 17 18_545 ?
Cl2 Cl4 Cl3 40.5(12) 18_545 2_655 ?
Cl2 Cl4 Cl1 127.8(11) 18_545 17 ?
Cl3 Cl4 Cl1 142.2(5) 2_655 17 ?
Cl2 Cl4 Cl1 110.3(10) 18_545 3_665 ?
Cl3 Cl4 Cl1 73.2(7) 2_655 3_665 ?
Cl1 Cl4 Cl1 88.2(5) 17 3_665 ?
Cl2 Cl4 C1S 79.9(6) 18_545 . ?
Cl3 Cl4 C1S 73.9(4) 2_655 . ?
Cl1 Cl4 C1S 68.4(3) 17 . ?
Cl1 Cl4 C1S 59.4(2) 3_665 . ?
Cl2 Cl4 Cl3 93.5(11) 18_545 3_665 ?
Cl3 Cl4 Cl3 118.7(9) 2_655 3_665 ?
Cl1 Cl4 Cl3 34.4(4) 17 3_665 ?
Cl1 Cl4 Cl3 104.5(4) 3_665 3_665 ?
C1S Cl4 Cl3 56.4(2) . 3_665 ?
Cl2 Cl4 Cl1 44.7(8) 18_545 16_655 ?
Cl3 Cl4 Cl1 20.0(3) 2_655 16_655 ?
Cl1 Cl4 Cl1 122.2(4) 17 16_655 ?
Cl1 Cl4 Cl1 65.7(3) 3_665 16_655 ?
C1S Cl4 Cl1 53.89(19) . 16_655 ?
Cl3 Cl4 Cl1 101.5(4) 3_665 16_655 ?
Cl2 Cl4 Cl3 130.4(8) 18_545 16_655 ?
Cl3 Cl4 Cl3 103.3(6) 2_655 16_655 ?
Cl1 Cl4 Cl3 53.8(5) 17 16_655 ?
Cl1 Cl4 Cl3 34.5(3) 3_665 16_655 ?
C1S Cl4 Cl3 53.45(19) . 16_655 ?
Cl3 Cl4 Cl3 75.6(4) 3_665 16_655 ?
Cl1 Cl4 Cl3 89.5(3) 16_655 16_655 ?
Cl2 Cl4 Cl2 76.7(10) 18_545 16_655 ?
Cl3 Cl4 Cl2 104.3(8) 2_655 16_655 ?
Cl1 Cl4 Cl2 51.2(4) 17 16_655 ?
Cl1 Cl4 Cl2 110.1(3) 3_665 16_655 ?
C1S Cl4 Cl2 53.80(18) . 16_655 ?
Cl3 Cl4 Cl2 16.8(3) 3_665 16_655 ?
Cl1 Cl4 Cl2 89.3(3) 16_655 16_655 ?
Cl3 Cl4 Cl2 86.8(3) 16_655 16_655 ?
Cl2 Cl4 Cl2 35.8(5) 18_545 17 ?
Cl3 Cl4 Cl2 52.4(7) 2_655 17 ?
Cl1 Cl4 Cl2 97.7(4) 17 17 ?
Cl1 Cl4 Cl2 93.2(3) 3_665 17 ?
C1S Cl4 Cl2 45.4(2) . 17 ?
Cl3 Cl4 Cl2 67.0(4) 3_665 17 ?
Cl1 Cl4 Cl2 39.5(3) 16_655 17 ?
Cl3 Cl4 Cl2 98.7(3) 16_655 17 ?
Cl2 Cl4 Cl2 52.0(2) 16_655 17 ?
Cl2 Cl4 Cl4 87.5(7) 18_545 17 ?
Cl3 Cl4 Cl4 54.2(5) 2_655 17 ?
Cl1 Cl4 Cl4 97.4(6) 17 17 ?
Cl1 Cl4 Cl4 23.6(3) 3_665 17 ?
C1S Cl4 Cl4 45.6(2) . 17 ?
Cl3 Cl4 Cl4 100.4(3) 3_665 17 ?
Cl1 Cl4 Cl4 42.9(2) 16_655 17 ?
Cl3 Cl4 Cl4 49.1(4) 16_655 17 ?
Cl2 Cl4 Cl4 99.3(2) 16_655 17 ?
Cl2 Cl4 Cl4 70.42(15) 17 17 ?
Cl2 Cl4 Cl4 125.0(6) 18_545 18_545 ?
Cl3 Cl4 Cl4 112.2(6) 2_655 18_545 ?
Cl1 Cl4 Cl4 36.3(3) 17 18_545 ?
Cl1 Cl4 Cl4 53.2(4) 3_665 18_545 ?
C1S Cl4 Cl4 45.6(2) . 18_545 ?
Cl3 Cl4 Cl4 54.6(2) 3_665 18_545 ?
Cl1 Cl4 Cl4 94.3(3) 16_655 18_545 ?
Cl3 Cl4 Cl4 21.0(3) 16_655 18_545 ?
Cl2 Cl4 Cl4 66.51(19) 16_655 18_545 ?
Cl2 Cl4 Cl4 89.41(17) 17 18_545 ?
Cl4 Cl4 Cl4 61.4(5) 17 18_545 ?


# END of CIF

_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CCl4'
