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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C60-CHCl2Br
_database_code_depnum_ccdc_archive 'CCDC 1886106'
_audit_update_record             
;
2018-12-19 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;
#=============================================================================


# 5. CHEMICAL DATA

_chemical_formula_moiety         'C60, 2(C H Br Cl2)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C62 H2 Br2 Cl4'
_chemical_formula_weight         1048.32
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740
0.34800 0.70200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
br 17.17890 2.17230 5.23580 16.57960 5.63770 0.26090 3.98510 41.43280 2.95570
-0.76700 1.28300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x-y,x,z
-y,x-y,z
-x,-y,z
-x+y,-x,z
y,-x+y,z
-y,-x,z
-x,-x+y,z
-x+y,y,z
y,x,z
x,x-y,z
x-y,-y,z
-x,-y,-z
-x+y,-x,-z
y,-x+y,-z
x,y,-z
x-y,x,-z
-y,x-y,-z
y,x,-z
x,x-y,-z
x-y,-y,-z
-y,-x,-z
-x,-x+y,-z
-x+y,y,-z

_cell_length_a                   10.1313(17)
_cell_length_b                   10.1313(17)
_cell_length_c                   10.1351(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     900.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    300

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       'Powder Sample'
_exptl_crystal_colour            black


# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     1.540562
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Inel CPS120'


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3849
_pd_meas_2theta_range_min        0.29200
_pd_meas_2theta_range_max        111.88400
_pd_meas_2theta_range_inc        0.029000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      ?

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     ?

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.7155
_pd_proc_ls_prof_wR_factor       5.0715
_pd_proc_ls_prof_wR_expected     3.0951

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       25.0885
_pd_proc_ls_prof_cwR_factor      16.9042
_pd_proc_ls_prof_cwR_expected    10.3163

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.6850
_pd_proc_ls_prof_echi2           2.7210

#  Items related to LS refinement

_refine_ls_R_I_factor            7.7596
_refine_ls_number_reflns         297
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.3170
_pd_proc_2theta_range_max        111.9090
_pd_proc_2theta_range_inc        0.029000
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
C 0.00000 0.00000 0.00000 0.00000 1.00000 Uiso SpHS
M1 0.34943 0.71926 0.48249 0.00000 0.08333 Uiso C
M2 0.24484 0.68536 0.54595 0.00000 0.08333 Uiso H
M3 0.28558 0.62813 0.32432 0.00000 0.05556 Uiso Cl
M4 0.28558 0.62813 0.32432 0.00000 0.02778 Uiso Br
M5 0.47068 0.65617 0.56292 0.00000 0.05556 Uiso Cl
M6 0.47068 0.65617 0.56292 0.00000 0.02778 Uiso Br
M7 0.45164 0.92752 0.46598 0.00000 0.02778 Uiso Br
M8 0.45164 0.92752 0.46598 0.00000 0.05556 Uiso Cl


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# 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_C60-CHCl2Br_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1886107'
_audit_update_record             
;
2018-12-19 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_date             2017-01-31
_audit_creation_method           'Materials Studio'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60, 2(C0.50 H0.50 Br0.50 Cl)'
_chemical_formula_sum            'C61 H Br Cl2'
_chemical_formula_weight         884.42
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_symmetry_cell_setting           monoclinic

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z


_cell_length_a                   10.140(3)
_cell_length_b                   31.233(9)
_cell_length_c                   10.122(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.21(2)
_cell_angle_gamma                90
_cell_volume                     3205.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(1)
_cell_measurement_theta_min      4
_cell_measurement_theta_max      25
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       'Powder Sample'
_exptl_crystal_colour            black
_diffrn_ambient_temperature      295(1)
_diffrn_radiation_wavelength     1.540562
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  germanium
_diffrn_measurement_device_type  'Inel CPS120'

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
C31 C 0.4831(18) 0.0601(4) 0.7076(15) 0.05000 Uiso 0.50
H1 H 0.3979(18) 0.0559(4) 0.7717(15) 0.05000 Uiso 0.50
Cl2 Cl 0.4646(19) 0.0279(6) 0.5662(19) 0.05000 Uiso 0.50
Cl3 Cl 0.6269(19) 0.0449(6) 0.7930(18) 0.05000 Uiso 0.25
Cl4 Cl 0.4952(16) 0.1140(5) 0.6603(11) 0.05000 Uiso 0.25
Br3 Br 0.6408(19) 0.0435(6) 0.8013(19) 0.05000 Uiso 0.25
Br4 Br 0.4964(17) 0.1192(5) 0.6557(12) 0.05000 Uiso 0.25
C1 C -0.0599 0.2340(2) 0.4187 0.05000 Uiso 1.00
C2 C 0.0176 0.2115(2) 0.5115 0.05000 Uiso 1.00
C3 C 0.1485 0.2115(2) 0.4656 0.05000 Uiso 1.00
C4 C 0.1519 0.2340(2) 0.3453 0.05000 Uiso 1.00
C5 C 0.0231 0.2479(2) 0.3164 0.05000 Uiso 1.00
C6 C 0.2290 0.1746(2) 0.4837 0.05000 Uiso 1.00
C7 C 0.3120 0.1607(2) 0.3813 0.05000 Uiso 1.00
C8 C 0.3155 0.1835(2) 0.2597 0.05000 Uiso 1.00
C9 C 0.2359 0.2199(2) 0.2418 0.05000 Uiso 1.00
C10 C 0.1901 0.2199(2) 0.1105 0.05000 Uiso 1.00
C11 C 0.2417 0.1835(2) 0.0472 0.05000 Uiso 1.00
C12 C 0.3189 0.1610(2) 0.1395 0.05000 Uiso 1.00
C13 C 0.3189 0.1155(2) 0.1395 0.05000 Uiso 1.00
C14 C 0.2414 0.0930(2) 0.0472 0.05000 Uiso 1.00
C15 C 0.1630 0.1157(2) -0.0460 0.05000 Uiso 1.00
C16 C 0.1630 0.1607(2) -0.0460 0.05000 Uiso 1.00
C17 C 0.0342 0.1746(2) -0.0743 0.05000 Uiso 1.00
C18 C -0.0176 0.0650(2) -0.0110 0.05000 Uiso 1.00
C19 C 0.0599 0.0425(2) 0.0812 0.05000 Uiso 1.00
C20 C 0.1901 0.0565(2) 0.1105 0.05000 Uiso 1.00
C21 C 0.2359 0.0565(2) 0.2418 0.05000 Uiso 1.00
C22 C 0.3155 0.0930(2) 0.2597 0.05000 Uiso 1.00
C23 C 0.3120 0.1157(2) 0.3813 0.05000 Uiso 1.00
C24 C 0.2290 0.1018(2) 0.4837 0.05000 Uiso 1.00
C25 C 0.1485 0.0650(2) 0.4656 0.05000 Uiso 1.00
C26 C 0.1519 0.0425(2) 0.3453 0.05000 Uiso 1.00
C27 C 0.0231 0.0286(2) 0.3164 0.05000 Uiso 1.00
C28 C -0.0342 0.1018(2) 0.5749 0.05000 Uiso 1.00
C29 C 0.0454 0.1382(2) 0.5928 0.05000 Uiso 1.00
C30 C 0.1777 0.1382(2) 0.5469 0.05000 Uiso 1.00

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br3 C31 1.93(3) . . yes
Br4 C31 1.92(2) . . yes
Cl2 C31 1.76(2) . . yes
Cl3 C31 1.76(3) . . yes
Cl4 C31 1.76(2) . . yes
C1 C2 1.410(4) . . no
C1 C5 1.406(3) . . no
C1 C10 1.422(3) . 2_555 no
C2 C17 1.418(7) . 2_555 no
C2 C3 1.4079(4) . . no
C3 C4 1.406(4) . . no
C3 C6 1.424(7) . . no
C4 C5 1.406(3) . . no
C4 C9 1.423(3) . . no
C5 C5 1.4219(4) . 2_555 no
C6 C30 1.405(7) . . no
C6 C7 1.406(3) . . no
C7 C23 1.406(9) . . no
C7 C8 1.423(4) . . no
C8 C9 1.406(7) . . no
C8 C12 1.406(4) . . no
C9 C10 1.4062(4) . . no
C10 C11 1.407(7) . . no
C11 C12 1.405(4) . . no
C11 C16 1.424(4) . . no
C12 C13 1.421(9) . . no
C13 C14 1.407(4) . . no
C13 C22 1.406(4) . . no
C14 C20 1.408(7) . . no
C14 C15 1.421(4) . . no
C15 C28 1.406(3) . 2_555 no
C15 C16 1.406(9) . . no
C16 C17 1.405(3) . . no
C17 C29 1.406(7) . 2_555 no
C18 C25 1.4062(4) . 2_555 no
C18 C19 1.406(4) . . no
C18 C28 1.421(7) . 2_555 no
C19 C20 1.421(3) . . no
C19 C27 1.406(3) . 2_555 no
C20 C21 1.4062(4) . . no
C21 C26 1.422(3) . . no
C21 C22 1.408(7) . . no
C22 C23 1.421(4) . . no
C23 C24 1.406(3) . . no
C24 C25 1.421(7) . . no
C24 C30 1.405(7) . . no
C25 C26 1.406(4) . . no
C26 C27 1.406(3) . . no
C27 C27 1.4219(4) . 2_555 no
C28 C29 1.406(7) . . no
C29 C30 1.4213(4) . . no
C31 H1 1.09(2) . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 119.9(4) . . 2_555 no
C5 C1 C10 120.04(7) . . 2_555 no
C2 C1 C5 108.12(14) . . . no
C3 C2 C17 119.9(4) . . 2_555 no
C1 C2 C17 119.8(2) . . 2_555 no
C1 C2 C3 107.7(2) . . . no
C4 C3 C6 120.0(2) . . . no
C2 C3 C6 119.9(4) . . . no
C2 C3 C4 108.2(2) . . . no
C3 C4 C5 107.98(14) . . . no
C3 C4 C9 120.0(4) . . . no
C5 C4 C9 120.04(7) . . . no
C4 C5 C5 119.95(17) . . 2_555 no
C1 C5 C4 108.0(3) . . . no
C1 C5 C5 120.03(17) . . 2_555 no
C3 C6 C7 120.0(3) . . . no
C3 C6 C30 120.03(17) . . . no
C7 C6 C30 108.0(5) . . . no
C6 C7 C8 120.0(4) . . . no
C8 C7 C23 120.0(3) . . . no
C6 C7 C23 108.0(3) . . . no
C9 C8 C12 108.0(2) . . . no
C7 C8 C12 120.0(5) . . . no
C7 C8 C9 120.0(2) . . . no
C4 C9 C8 120.0(3) . . . no
C4 C9 C10 119.97(17) . . . no
C8 C9 C10 108.0(4) . . . no
C9 C10 C11 108.0(4) . . . no
C1 C10 C9 119.98(17) 2_555 . . no
C1 C10 C11 120.2(3) 2_555 . . no
C10 C11 C12 108.0(2) . . . no
C10 C11 C16 119.8(2) . . . no
C12 C11 C16 120.0(5) . . . no
C8 C12 C11 108.1(4) . . . no
C11 C12 C13 120.0(3) . . . no
C8 C12 C13 120.0(3) . . . no
C12 C13 C14 120.0(3) . . . no
C14 C13 C22 108.0(4) . . . no
C12 C13 C22 120.0(3) . . . no
C13 C14 C20 108.0(2) . . . no
C13 C14 C15 120.1(5) . . . no
C15 C14 C20 120.0(2) . . . no
C14 C15 C16 119.9(3) . . . no
C14 C15 C28 120.1(4) . . 2_555 no
C16 C15 C28 108.0(3) . . 2_555 no
C11 C16 C17 119.9(4) . . . no
C15 C16 C17 108.0(3) . . . no
C11 C16 C15 120.0(3) . . . no
C2 C17 C29 120.22(17) 2_555 . 2_555 no
C2 C17 C16 120.4(3) 2_555 . . no
C16 C17 C29 108.1(5) . . 2_555 no
C25 C18 C28 120.0(4) 2_555 . 2_555 no
C19 C18 C25 108.0(2) . . 2_555 no
C19 C18 C28 120.0(2) . . 2_555 no
C18 C19 C27 108.00(13) . . 2_555 no
C18 C19 C20 120.1(4) . . . no
C20 C19 C27 119.95(7) . . 2_555 no
C14 C20 C19 119.9(3) . . . no
C14 C20 C21 108.0(4) . . . no
C19 C20 C21 120.04(17) . . . no
C20 C21 C26 119.99(17) . . . no
C22 C21 C26 119.9(3) . . . no
C20 C21 C22 108.0(4) . . . no
C13 C22 C23 120.1(5) . . . no
C21 C22 C23 120.0(2) . . . no
C13 C22 C21 108.0(2) . . . no
C22 C23 C24 120.1(4) . . . no
C7 C23 C24 108.0(3) . . . no
C7 C23 C22 119.9(3) . . . no
C25 C24 C30 119.97(17) . . . no
C23 C24 C30 108.0(5) . . . no
C23 C24 C25 120.0(3) . . . no
C24 C25 C26 120.0(2) . . . no
C18 C25 C24 120.0(4) 2_555 . . no
C18 C25 C26 108.0(2) 2_555 . . no
C25 C26 C27 107.98(13) . . . no
C21 C26 C25 120.1(4) . . . no
C21 C26 C27 120.02(7) . . . no
C19 C27 C26 108.0(3) 2_555 . . no
C26 C27 C27 119.95(17) . . 2_555 no
C19 C27 C27 120.05(17) 2_555 . 2_555 no
C15 C28 C29 108.0(5) 2_555 . . no
C15 C28 C18 120.0(3) 2_555 . 2_555 no
C18 C28 C29 120.00(17) 2_555 . . no
C17 C29 C30 119.9(4) 2_555 . . no
C17 C29 C28 107.9(2) 2_555 . . no
C28 C29 C30 120.0(4) . . . no
C6 C30 C24 108.0(2) . . . no
C6 C30 C29 120.0(4) . . . no
C24 C30 C29 120.0(4) . . . no
Br3 C31 Br4 109.5(11) . . . yes
Br3 C31 Cl2 109.4(11) . . . yes
Br3 C31 Cl4 109.5(11) . . . yes
Br4 C31 Cl2 109.5(10) . . . yes
Br4 C31 Cl3 109.5(11) . . . yes
Cl2 C31 Cl3 109.4(12) . . . yes
Cl2 C31 Cl4 109.5(11) . . . yes
Cl3 C31 Cl4 109.6(12) . . . yes
Br3 C31 H1 109.4(15) . . . no
Br4 C31 H1 109.5(13) . . . no
Cl2 C31 H1 109.5(15) . . . no
Cl3 C31 H1 109.4(15) . . . no
Cl4 C31 H1 109.5(13) . . . no

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
C5 C1 C2 C3 -0.2(6) . . . . no
C5 C1 C2 C17 -142.1(4) . . . 2_555 no
C10 C1 C2 C3 142.6(4) 2_555 . . . no
C10 C1 C2 C17 0.7(5) 2_555 . . 2_555 no
C2 C1 C5 C4 0.1(6) . . . . no
C2 C1 C5 C5 142.8(5) . . . 2_555 no
C10 C1 C5 C4 -142.6(5) 2_555 . . . no
C10 C1 C5 C5 0.0(9) 2_555 . . 2_555 no
C2 C1 C10 C9 -138.4(5) . . 2_555 2_555 no
C2 C1 C10 C11 -0.1(5) . . 2_555 2_555 no
C5 C1 C10 C9 -0.1(9) . . 2_555 2_555 no
C5 C1 C10 C11 138.2(5) . . 2_555 2_555 no
C1 C2 C3 C4 0.2(6) . . . . no
C1 C2 C3 C6 -142.5(4) . . . . no
C17 C2 C3 C4 142.0(4) 2_555 . . . no
C17 C2 C3 C6 -0.7(3) 2_555 . . . no
C1 C2 C17 C29 138.3(3) . . 2_555 . no
C1 C2 C17 C16 -0.9(5) . . 2_555 2_555 no
C3 C2 C17 C29 1.0(3) . . 2_555 . no
C3 C2 C17 C16 -138.2(3) . . 2_555 2_555 no
C2 C3 C4 C5 -0.1(6) . . . . no
C2 C3 C4 C9 -142.7(4) . . . . no
C6 C3 C4 C5 142.6(4) . . . . no
C6 C3 C4 C9 -0.1(5) . . . . no
C2 C3 C6 C7 138.4(3) . . . . no
C2 C3 C6 C30 0.2(3) . . . . no
C4 C3 C6 C7 0.1(5) . . . . no
C4 C3 C6 C30 -138.1(3) . . . . no
C3 C4 C5 C1 0.0(6) . . . . no
C3 C4 C5 C5 -142.7(5) . . . 2_555 no
C9 C4 C5 C1 142.6(5) . . . . no
C9 C4 C5 C5 -0.1(9) . . . 2_555 no
C3 C4 C9 C8 0.0(5) . . . . no
C3 C4 C9 C10 138.2(5) . . . . no
C5 C4 C9 C8 -138.2(5) . . . . no
C5 C4 C9 C10 0.1(9) . . . . no
C1 C5 C5 C1 -138.2(5) . . 2_555 2_555 no
C1 C5 C5 C4 0.0(9) . . 2_555 2_555 no
C4 C5 C5 C1 0.0(9) . . 2_555 2_555 no
C4 C5 C5 C4 138.3(5) . . 2_555 2_555 no
C3 C6 C7 C8 0.0(5) . . . . no
C3 C6 C7 C23 -142.7(3) . . . . no
C30 C6 C7 C8 142.7(3) . . . . no
C30 C6 C7 C23 -0.02(2) . . . . no
C3 C6 C30 C24 142.7(2) . . . . no
C3 C6 C30 C29 0.0(3) . . . . no
C7 C6 C30 C24 0.04(2) . . . . no
C7 C6 C30 C29 -142.6(2) . . . . no
C6 C7 C8 C9 -0.1(5) . . . . no
C6 C7 C8 C12 -138.2(3) . . . . no
C23 C7 C8 C9 138.2(3) . . . . no
C23 C7 C8 C12 0.00(5) . . . . no
C6 C7 C23 C22 142.66(2) . . . . no
C6 C7 C23 C24 0.00(3) . . . . no
C8 C7 C23 C22 0.00(3) . . . . no
C8 C7 C23 C24 -142.66(2) . . . . no
C7 C8 C9 C4 0.1(5) . . . . no
C7 C8 C9 C10 -142.6(3) . . . . no
C12 C8 C9 C4 142.6(3) . . . . no
C12 C8 C9 C10 0.0(4) . . . . no
C7 C8 C12 C11 142.7(2) . . . . no
C7 C8 C12 C13 -0.02(3) . . . . no
C9 C8 C12 C11 0.1(4) . . . . no
C9 C8 C12 C13 -142.6(2) . . . . no
C4 C9 C10 C11 -142.8(5) . . . . no
C4 C9 C10 C1 0.0(9) . . . 2_555 no
C8 C9 C10 C11 -0.1(4) . . . . no
C8 C9 C10 C1 142.7(5) . . . 2_555 no
C9 C10 C11 C12 0.2(4) . . . . no
C9 C10 C11 C16 142.5(3) . . . . no
C1 C10 C11 C12 -142.5(3) 2_555 . . . no
C1 C10 C11 C16 -0.2(5) 2_555 . . . no
C10 C11 C12 C8 -0.2(4) . . . . no
C10 C11 C12 C13 142.5(2) . . . . no
C16 C11 C12 C8 -142.5(2) . . . . no
C16 C11 C12 C13 0.27(2) . . . . no
C10 C11 C16 C15 -138.1(3) . . . . no
C10 C11 C16 C17 -0.1(5) . . . . no
C12 C11 C16 C15 -0.27(2) . . . . no
C12 C11 C16 C17 137.8(3) . . . . no
C8 C12 C13 C14 138.22(2) . . . . no
C8 C12 C13 C22 0.00(3) . . . . no
C11 C12 C13 C14 -0.11(2) . . . . no
C11 C12 C13 C22 -138.33(2) . . . . no
C12 C13 C14 C15 -0.05(2) . . . . no
C12 C13 C14 C20 -142.7(2) . . . . no
C22 C13 C14 C15 142.6(2) . . . . no
C22 C13 C14 C20 -0.1(4) . . . . no
C12 C13 C22 C21 142.7(2) . . . . no
C12 C13 C22 C23 0.03(2) . . . . no
C14 C13 C22 C21 0.1(4) . . . . no
C14 C13 C22 C23 -142.6(2) . . . . no
C13 C14 C15 C16 0.05(2) . . . . no
C13 C14 C15 C28 -138.1(3) . . . 2_555 no
C20 C14 C15 C16 138.3(3) . . . . no
C20 C14 C15 C28 0.1(5) . . . 2_555 no
C13 C14 C20 C19 142.6(3) . . . . no
C13 C14 C20 C21 0.0(4) . . . . no
C15 C14 C20 C19 -0.1(5) . . . . no
C15 C14 C20 C21 -142.7(3) . . . . no
C14 C15 C16 C11 0.11(2) . . . . no
C14 C15 C16 C17 -142.38(2) . . . . no
C28 C15 C16 C11 142.74(2) 2_555 . . . no
C28 C15 C16 C17 0.26(2) 2_555 . . . no
C14 C15 C28 C18 -0.1(5) . . 2_555 . no
C14 C15 C28 C29 142.6(3) . . 2_555 2_555 no
C16 C15 C28 C18 -142.6(3) . . 2_555 . no
C16 C15 C28 C29 0.02(2) . . 2_555 2_555 no
C11 C16 C17 C2 0.6(5) . . . 2_555 no
C11 C16 C17 C29 -143.0(3) . . . 2_555 no
C15 C16 C17 C2 143.1(3) . . . 2_555 no
C15 C16 C17 C29 -0.43(2) . . . 2_555 no
C16 C17 C29 C28 0.44(2) . . 2_555 2_555 no
C16 C17 C29 C30 142.8(2) . . 2_555 2_555 no
C25 C18 C19 C20 -142.7(4) 2_555 . . . no
C25 C18 C19 C27 0.0(6) 2_555 . . 2_555 no
C28 C18 C19 C20 -0.1(5) 2_555 . . . no
C28 C18 C19 C27 142.6(4) 2_555 . . 2_555 no
C19 C18 C25 C24 142.6(4) . . 2_555 2_555 no
C19 C18 C25 C26 0.0(6) . . 2_555 2_555 no
C19 C18 C28 C15 0.0(5) . . 2_555 . no
C19 C18 C28 C29 -138.2(3) . . 2_555 2_555 no
C25 C18 C28 C15 138.2(3) 2_555 . 2_555 . no
C18 C19 C20 C14 0.1(5) . . . . no
C18 C19 C20 C21 138.2(5) . . . . no
C27 C19 C20 C14 -138.1(5) 2_555 . . . no
C27 C19 C20 C21 -0.1(9) 2_555 . . . no
C18 C19 C27 C27 -142.6(5) . . 2_555 . no
C18 C19 C27 C26 0.0(6) . . 2_555 2_555 no
C20 C19 C27 C27 0.1(9) . . 2_555 . no
C20 C19 C27 C26 142.7(5) . . 2_555 2_555 no
C14 C20 C21 C22 0.0(4) . . . . no
C14 C20 C21 C26 142.5(5) . . . . no
C19 C20 C21 C22 -142.5(5) . . . . no
C19 C20 C21 C26 0.0(9) . . . . no
C20 C21 C22 C13 0.0(4) . . . . no
C20 C21 C22 C23 142.7(3) . . . . no
C26 C21 C22 C13 -142.5(3) . . . . no
C26 C21 C22 C23 0.2(5) . . . . no
C20 C21 C26 C25 -138.2(5) . . . . no
C20 C21 C26 C27 0.1(9) . . . . no
C22 C21 C26 C25 -0.2(5) . . . . no
C22 C21 C26 C27 138.1(5) . . . . no
C13 C22 C23 C7 -0.02(4) . . . . no
C13 C22 C23 C24 138.2(3) . . . . no
C21 C22 C23 C7 -138.3(3) . . . . no
C21 C22 C23 C24 -0.1(5) . . . . no
C7 C23 C24 C25 142.6(3) . . . . no
C7 C23 C24 C30 0.00(5) . . . . no
C22 C23 C24 C25 0.0(5) . . . . no
C22 C23 C24 C30 -142.6(3) . . . . no
C23 C24 C25 C26 0.0(5) . . . . no
C23 C24 C25 C18 -138.2(3) . . . 2_555 no
C30 C24 C25 C26 138.2(3) . . . . no
C30 C24 C25 C18 0.0(3) . . . 2_555 no
C23 C24 C30 C6 -0.04(2) . . . . no
C23 C24 C30 C29 142.6(2) . . . . no
C25 C24 C30 C6 -142.6(2) . . . . no
C25 C24 C30 C29 0.1(3) . . . . no
C24 C25 C26 C21 0.1(5) . . . . no
C24 C25 C26 C27 -142.6(4) . . . . no
C18 C25 C26 C21 142.7(4) 2_555 . . . no
C18 C25 C26 C27 0.0(6) 2_555 . . . no
C21 C26 C27 C19 -142.7(5) . . . 2_555 no
C21 C26 C27 C27 -0.1(9) . . . 2_555 no
C25 C26 C27 C19 0.0(6) . . . 2_555 no
C25 C26 C27 C27 142.7(5) . . . 2_555 no
C26 C27 C27 C19 0.0(9) . . 2_555 . no
C26 C27 C27 C26 -138.3(6) . . 2_555 2_555 no
C19 C27 C27 C19 138.2(6) 2_555 . 2_555 . no
C15 C28 C29 C30 -142.6(2) 2_555 . . . no
C15 C28 C29 C17 -0.28(2) 2_555 . . 2_555 no
C18 C28 C29 C30 0.0(3) 2_555 . . . no
C18 C28 C29 C17 142.4(2) 2_555 . . 2_555 no
C28 C29 C30 C6 138.2(3) . . . . no
C28 C29 C30 C24 -0.1(3) . . . . no
C17 C29 C30 C6 0.3(3) 2_555 . . . no
C17 C29 C30 C24 -137.9(3) 2_555 . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br3 C21 3.39(2) . 3_656 no
Br3 Br4 3.15(2) . . no
Br3 Cl2 3.01(3) . . no
Br3 Cl4 3.01(2) . . no
Br3 C24 3.126(19) . 2_656 no
Br3 C25 3.247(19) . 2_656 no
Br3 C20 3.67(2) . 3_656 no
Br3 C26 3.72(2) . 3_656 no
Br4 C13 3.534(14) . 2_655 no
Br4 Br3 3.15(2) . . no
Br4 Cl2 3.01(2) . . no
Br4 Cl3 3.01(2) . . no
Br4 C6 3.653(16) . . no
Br4 C7 3.585(14) . . no
Br4 C23 3.344(14) . . no
Br4 C24 3.263(16) . . no
Br4 C14 3.464(16) . 2_655 no
Br4 C15 3.633(17) . 2_655 no
Br4 C30 3.462(17) . . no
Cl2 Br4 3.01(2) . . no
Cl2 Cl3 2.87(3) . . no
Cl2 Br3 3.01(3) . . no
Cl2 C24 3.42(2) . . no
Cl2 C25 3.554(19) . . no
Cl2 Cl4 2.87(2) . . no
Cl3 Cl2 2.87(3) . . no
Cl3 Cl4 2.87(2) . . no
Cl3 C24 3.222(19) . 2_656 no
Cl3 C25 3.393(19) . 2_656 no
Cl3 C21 3.48(2) . 3_656 no
Cl3 Br4 3.01(2) . . no
Cl4 Br3 3.01(2) . . no
Cl4 Cl2 2.87(2) . . no
Cl4 Cl3 2.87(2) . . no
Cl4 C23 3.375(13) . . no
Cl4 C24 3.254(15) . . no
Cl4 C30 3.497(16) . . no
Cl4 C13 3.579(13) . 2_655 no
Cl4 C14 3.466(15) . 2_655 no
C1 C10 3.508(4) . 8_455 no
C1 C11 3.521(7) . 8_455 no
C3 C3 3.240(7) . 7_556 no
C3 C4 3.260(5) . 7_556 no
C4 C6 3.548(7) . 7_556 no
C4 C3 3.260(5) . 7_556 no
C6 C4 3.548(7) . 7_556 no
C6 Br4 3.653(16) . . no
C7 Br4 3.585(14) . . no
C10 C10 3.168(5) . 7_555 no
C10 C11 3.484(8) . 7_555 no
C10 C1 3.508(4) . 8_554 no
C11 C10 3.484(8) . 7_555 no
C11 C1 3.521(7) . 8_554 no
C13 Br4 3.534(14) . 2_655 no
C13 Cl4 3.579(13) . 2_655 no
C14 Br4 3.464(16) . 2_655 no
C14 Cl4 3.466(15) . 2_655 no
C15 Br4 3.633(17) . 2_655 no
C17 C29 3.558(3) . 1_554 no
C18 C19 3.458(9) . 3_555 no
C18 C27 3.431(8) . 4_554 no
C19 C27 3.500(6) . 4_554 no
C19 C19 3.348(7) . 3_555 no
C19 C18 3.458(9) . 3_555 no
C20 Br3 3.67(2) . 3_656 no
C21 Cl3 3.48(2) . 3_656 no
C21 Br3 3.39(2) . 3_656 no
C23 Br4 3.344(14) . . no
C23 Cl4 3.375(13) . . no
C24 Br4 3.263(16) . . no
C24 Cl2 3.42(2) . . no
C24 Cl4 3.254(15) . . no
C24 Br3 3.126(19) . 2_656 no
C24 Cl3 3.222(19) . 2_656 no
C25 Cl2 3.554(19) . . no
C25 Br3 3.247(19) . 2_656 no
C25 Cl3 3.393(19) . 2_656 no
C26 Br3 3.72(2) . 3_656 no
C27 C19 3.500(6) . 4_555 no
C27 C18 3.431(8) . 4_555 no
C28 C29 3.553(3) . 2_556 no
C29 C17 3.558(3) . 1_556 no
C29 C28 3.553(3) . 2_556 no
C29 C29 3.3161(10) . 2_556 no
C30 Br4 3.462(17) . . no
C30 Cl4 3.497(16) . . no
