# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_exp_1040
_database_code_depnum_ccdc_archive 'CCDC 1851535'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Benzene:hexafluorobenzene
_chemical_formula_moiety         '1(C6 F6), 1(C6 H6)'
_chemical_formula_sum            'C12 H6 F6'
_chemical_formula_weight         264.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 F6 C6 H6'
_chemical_oxdiff_usercomment     'Crystal left to anneal after 4 days in situ'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+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'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   11.9880(14)
_cell_length_b                   11.9880(14)
_cell_length_c                   7.2416(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     901.3(2)
_cell_formula_units_Z            2.99988
_cell_measurement_reflns_used    435
_cell_measurement_temperature    280.1(4)
_cell_measurement_theta_max      30.2270
_cell_measurement_theta_min      7.3840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -7 0 0.1145
-6 5 3 0.1066
-3 4 -4 0.4688
0 -1 5 0.3247
5 3 1 0.1132
-3 -5 0 0.0946
0 -7 0 0.0904
-2 6 3 0.1180
3 -8 -1 0.0990
7 0 1 0.1120
-5 -2 1 0.0881
7 -1 0 0.1094
7 -1 1 0.1090
8 -5 -1 0.1363
8 -5 0 0.1250
-7 3 2 0.0934
2 5 2 0.1085

_exptl_crystal_preparation       'Sample grown in situ'
_exptl_crystal_recrystallization_method 'Annealed over 4+ days'
_exptl_crystal_size_max          0.916
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.371
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.7464 -6.6559 -0.4925 0.7779 0.4069 0.4788
-5.9670 5.3916 2.5045 -0.8860 -0.4623 -0.0369
-3.3829 4.3110 -3.8200 -0.0011 -0.0027 -1.0000
0.3703 -1.4750 4.6088 -0.4007 -0.2071 0.8925
4.6311 2.7824 1.2750 -0.4237 0.8872 0.1828
-3.1817 -4.5412 0.3217 0.4198 -0.8770 0.2336
0.0611 -6.7666 -0.1188 0.7172 -0.5891 0.3722
-2.0225 6.3710 2.5729 -0.9798 0.1985 0.0231
3.3697 -7.7062 -0.5552 0.8808 -0.1775 0.4389
6.6224 0.0275 0.8192 -0.0746 0.9458 0.3161
-5.2494 -2.1342 1.0087 0.0787 -0.9842 0.1584
7.1442 -0.9326 0.2866 0.0914 0.9516 0.2933
7.2284 -1.2710 0.6008 0.0890 0.9250 0.3695
7.6121 -4.5391 -0.8291 0.6022 0.7309 0.3212
7.5814 -5.1987 0.4002 0.5225 0.6331 0.5712
-6.9285 3.3674 2.1369 -0.6354 -0.7722 -0.0090
1.5084 5.2621 1.9111 -0.7706 0.6339 0.0665

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            497
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        30.199
_diffrn_reflns_theta_max         30.199
_diffrn_reflns_theta_min         7.458
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4061
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  57.00   1.00    1.00    --  -14.61  67.00  61.00   56
  2  ω    -17.00  91.00   1.00    1.00    --   16.01  77.00 -30.00  108
  3  ω    -10.00  85.00   1.00    1.00    --   16.01  57.00-150.00   95
  4  ω      1.00  57.00   1.00    1.00    --   16.01 -99.00 -90.00   56
  5  ω    -53.00   7.00   1.00    1.00    --   16.01 -57.00-150.00   60
  6  ω    -75.00  10.00   1.00    1.00    --  -14.61 -38.00  30.00   85
  7  ω      1.00  56.00   1.00    1.00    --   16.01 -99.00 150.00   55
  8  ω    -88.00 -15.00   1.00    1.00    --  -14.61 151.00 -68.40   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0040704000
_diffrn_orient_matrix_UB_12      -0.1038373000
_diffrn_orient_matrix_UB_13      -0.1205074000
_diffrn_orient_matrix_UB_21      0.1459378000
_diffrn_orient_matrix_UB_22      0.0888777000
_diffrn_orient_matrix_UB_23      -0.0282182000
_diffrn_orient_matrix_UB_31      0.0265697000
_diffrn_orient_matrix_UB_32      -0.0578064000
_diffrn_orient_matrix_UB_33      0.1730104000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                37
_reflns_number_total             38
_reflns_odcompleteness_completeness 97.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.78
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.071
_refine_diff_density_min         -0.042
_refine_diff_density_rms         0.013
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         38
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      2.099
_refine_ls_shift/su_max          0.842
_refine_ls_shift/su_mean         0.251
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+1.6312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 H2a-H2a_$1 \\sim H2b-H2b_$1
 with sigma of 0.002
3. Others
 Fixed Sof: H2a(0.25) H2b(0.25)
 Fixed Z: C2(0.5) H2a(0.5)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
F1 F 0.0000 0.2222(6) 0.0000 0.288(6) Uani 1 2 d S T P . .
C1 C 0.0000 0.1118(11) 0.0000 0.193(8) Uani 1 2 d S T P . .
C2 C 0.059(3) 0.118(5) 0.5000 0.34(6) Uani 1 2 d S T P . .
H2A H 0.102(3) 0.204(7) 0.5000 0.412 Uiso 0.5 2 d DRS T P . .
H2B H 0.0000 0.178(6) 0.5000 0.412 Uiso 0.5 2 d DRS T P . .

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
F1 0.372(10) 0.230(6) 0.310(9) 0.000(3) 0.001(6) 0.186(5)
C1 0.25(2) 0.191(8) 0.156(8) 0.000(3) 0.000(5) 0.127(10)
C2 0.56(13) 0.182(19) 0.164(7) -0.007(9) -0.003(4) 0.091(10)

_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
F1 C1 1.324(9) . ?
C1 C1 1.340(13) 21 ?
C1 C1 1.340(13) 20 ?
C2 C2 1.27(6) 20_556 ?
C2 C2 1.27(6) 21_556 ?

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
F1 C1 C1 120.0 . 21 ?
F1 C1 C1 119.999(1) . 20 ?
C1 C1 C1 120.0 21 20 ?
C2 C2 C2 119.998(19) 20_556 21_556 ?

_iucr_refine_instructions_details 
;

    exp_1040.res created by SHELXL-2014/7

TITL exp_1040_a.res in R3
REM Old TITL exp_1040 in R3m #160
REM SHELXT solution in R3
REM R1 0.583, Rweak 0.000, Alpha 0.249, Orientation as input
REM Flack x = -9.990 ( 9.990 ) from Parsons' quotients
REM Formula found by SHELXT: F
CELL 1.54184 11.988 11.988 7.2416 90 90 120
ZERR 2.99988 0.0014 0.0014 0.001 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -Y,-X,+Z
SYMM +Y-X,+Y,+Z
SYMM +X,+X-Y,+Z
SFAC C H F
UNIT 36 18 18
EQIV $1 -X,-Y,-Z
SADI 0.002 H2a H2a_$1 H2b H2b_$1
 
cgls 1 0 0
PLAN  3
DAMP 0 0
list 4
fmap 2 53
OMIT -1 2 0
REM <olex2.extras>
REM <HklSrc "%.\\exp_1040.hkl">
REM </olex2.extras>
 
WGHT    0.010300    1.628900
FVAR       6.24697
F1    3    0.000000    0.222100    0.000000    10.50000    0.37137    0.22963 =
         0.30995    0.00028    0.00056    0.18568
C1    1    0.000000    0.111670    0.000000    10.50000    0.25384    0.19100 =
         0.15639   -0.00036   -0.00072    0.12692
C2    1    0.061250    0.122500   10.500000    10.50000    0.45142    0.19584 =
         0.16418   -0.01425   -0.00713    0.09792
H2A   2    0.102020    0.204040   10.500000    10.25000   -1.20000
H2B   2    0.000000    0.181330    0.500000    10.25000   -1.20000
HKLF 4
 
REM  exp_1040_a.res in R3
REM R1 =  0.0360 for      37 Fo > 4sig(Fo)  and  0.0361 for all      38 data
REM     18 parameters refined using      1 restraints
 
END  
     
WGHT      0.0103      1.6314 

REM Highest difference peak  0.057,  deepest hole -0.044,  1-sigma level  0.012
Q1    1   0.0539  0.1078  0.5665  10.50000  0.05    0.04
Q2    1   0.0000  0.3337  0.0000  10.50000  0.05    0.03
Q3    1   0.0411  0.1503  0.6018  11.00000  0.05    0.03

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0360 for 37 Fo > 4sig(Fo) and 0.0361 for all 498 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.06, deepest hole -0.04
  REM Mean Shift n/a, Max Shift n/a.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0361
  REM R1_gt = 0.0360
  REM wR_ref = 0.0654
  REM GOOF = 1.266
  REM Shift_max = n/a
  REM Shift_mean = n/a
  REM Reflections_all = 498
  REM Reflections_gt = 37
  REM Parameters = n/a
  REM Hole = -0.04
  REM Peak = 0.06
  REM Flack = n/a

  
;
_olex2_date_sample_data_collection 2017-05-02
_olex2_exptl_crystal_mounting_method 'Sealed X-ray capillary'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.522
####################################################################### 
# 
# 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_exp_1042_twin3_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1851536'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Benzene:hexafluorobenzene
_chemical_formula_moiety         'C6 F6, C6 H6'
_chemical_formula_sum            'C12 H6 F6'
_chemical_formula_weight         264.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 F6 H6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   6.6707(18)
_cell_length_b                   12.315(2)
_cell_length_c                   7.305(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.14(2)
_cell_angle_gamma                90
_cell_volume                     590.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    229
_cell_measurement_temperature    259.89(17)
_cell_measurement_theta_max      29.5120
_cell_measurement_theta_min      7.0970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  -0.010
_exptl_absorpt_correction_T_min  10000000.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 -1 0.1073
1 1 4 0.4672
-1 0 -4 0.2911
-1 -8 -1 0.1001
-3 -6 0 0.1004
3 6 -2 0.1131
-4 -1 -1 0.1168
-4 -1 0 0.1129
-1 7 -1 0.0971
-1 7 -1 0.0980
-3 6 -1 0.0912
-3 5 -1 0.0969
-4 3 0 0.1254
-4 2 -1 0.0997
4 -2 -2 0.1133
3 -5 -2 0.1167
4 3 -2 0.1147
-4 -5 1 0.1255
-4 -4 0 0.1115

_exptl_crystal_preparation       'Crystal grown in situ'
_exptl_crystal_size_max          0.859
_exptl_crystal_size_mid          0.448
_exptl_crystal_size_min          0.402
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.4677 7.5943 -1.4728 -0.5779 0.8082 0.1132
1.0834 1.0006 4.2674 0.0150 -0.0177 -0.9997
-1.0002 -0.0475 -4.3451 -0.0853 0.1161 0.9896
-0.9582 -7.6654 -0.6360 0.5399 -0.7567 0.3685
-2.8087 -5.9244 -0.3028 0.8132 -0.3707 0.4487
2.5687 6.0081 -1.8767 -0.9102 0.4138 0.0200
-4.0449 -1.3308 -0.7183 0.7756 0.2742 0.5686
-4.1827 -1.2626 -0.1900 0.8308 0.2940 0.4725
-1.4038 7.2710 -0.9414 -0.1800 0.9644 0.1937
-1.4822 6.9657 -1.3577 -0.1757 0.9400 0.2925
-2.7821 5.7783 -0.6482 0.1726 0.9392 0.2967
-2.7968 5.4198 -1.1013 0.1657 0.9024 0.3978
-4.0088 2.8845 0.2280 0.6073 0.7390 0.2917
-3.9367 2.4802 -0.5518 0.5661 0.6893 0.4521
4.0439 -1.7504 -2.0993 -0.7911 -0.6080 0.0671
3.2870 -4.9697 -1.5021 -0.4441 -0.8924 0.0794
3.8652 2.6435 -2.2048 -0.9950 -0.0967 0.0235
-3.5753 -4.5297 0.5102 0.9335 -0.1380 0.3310
-3.5585 -4.4886 0.1461 0.9053 -0.1337 0.4032

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            467
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        31.136
_diffrn_reflns_theta_max         31.136
_diffrn_reflns_theta_min         7.131
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4061
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  68.00   1.00    1.00    --   16.01  77.00 120.00   85
  2  ω    -41.00  53.00   1.00    1.00    --  -14.53  57.00 -30.00   94
  3  ω    -41.00  64.00   1.00    1.00    --  -14.53  19.00 120.00  105
  4  ω     43.00  73.00   1.00    1.00    --   16.01-126.00 122.25   30
  5  ω     49.00  75.00   1.00    1.00    --   16.01-129.00 -25.47   26
  6  ω      9.00  59.00   1.00    1.00    --  -14.53  38.00-120.00   50
  7  ω    -80.00 -15.00   1.00    1.00    --  -14.53 140.00 140.02   65
  8  ω    -88.00   2.00   1.00    1.00    --  -14.53 -38.00 -60.00   90
  9  ω    -85.00  14.00   1.00    1.00    --  -14.53 -57.00-180.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1856606000
_diffrn_orient_matrix_UB_12      -0.0524538000
_diffrn_orient_matrix_UB_13      0.0629392000
_diffrn_orient_matrix_UB_21      -0.1039391000
_diffrn_orient_matrix_UB_22      0.1120480000
_diffrn_orient_matrix_UB_23      -0.0040257000
_diffrn_orient_matrix_UB_31      -0.0979760000
_diffrn_orient_matrix_UB_32      -0.0188185000
_diffrn_orient_matrix_UB_33      -0.2049858000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                88
_reflns_number_total             98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         98
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim C1 \\sim C1 \\sim C2 \\sim C2 \\sim C3 \\sim C4: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
F1 F 0.3436(13) 0.1091(7) 0.1347(8) 0.233(4) Uani 1 1 d . U . A 1
F2 F 0.0000 0.2173(10) 0.0000 0.244(6) Uani 1 2 d S TU P A 1
C1 C 0.174(3) 0.0544(14) 0.0655(14) 0.137(5) Uani 1 1 d . U . A 1
C2 C 0.0000 0.112(3) 0.0000 0.154(9) Uani 1 2 d S TU P A 1
C3 C 0.1744(14) 0.0527(9) 0.5578(12) 0.170(7) Uani 1 1 d . U . B 2
H3 H 0.2958 0.0896 0.5980 0.204 Uiso 1 1 calc R . . B 2
C4 C 0.0000 0.1106(17) 0.5000 0.173(7) Uani 1 2 d S TU P B 2
H4 H 0.0000 0.1861 0.5000 0.208 Uiso 1 2 calc RS T P B 2

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
F1 0.162(7) 0.318(10) 0.209(6) -0.035(4) 0.006(5) -0.090(5)
F2 0.296(11) 0.170(11) 0.264(9) 0.000 0.049(6) 0.000
C1 0.13(2) 0.16(3) 0.122(8) -0.018(6) 0.023(10) -0.029(11)
C2 0.18(4) 0.15(4) 0.140(14) 0.000 0.050(18) 0.000
C3 0.141(12) 0.22(2) 0.145(8) -0.005(7) 0.014(6) -0.023(7)
C4 0.22(3) 0.14(2) 0.158(14) 0.000 0.035(15) 0.000

_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
F1 C1 1.338(16) . ?
F2 C2 1.30(3) . ?
C1 C1 1.34(4) 6 ?
C1 C2 1.37(2) . ?
C2 C1 1.37(2) 2 ?
C3 C3 1.30(2) 6 ?
C3 H3 0.9300 . ?
C3 C4 1.367(13) . ?
C4 C3 1.367(13) 2_556 ?
C4 H4 0.9300 . ?

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
F1 C1 C1 120.2(9) . 6 ?
F1 C1 C2 119(3) . . ?
C1 C1 C2 121(2) 6 . ?
F2 C2 C1 121(2) . 2 ?
F2 C2 C1 121(2) . . ?
C1 C2 C1 118(4) 2 . ?
C3 C3 H3 119.3 6 . ?
C3 C3 C4 121.5(11) 6 . ?
C4 C3 H3 119.3 . . ?
C3 C4 C3 117(2) 2_556 . ?
C3 C4 H4 121.5 . . ?
C3 C4 H4 121.5 2_556 . ?

_iucr_refine_instructions_details 
;

    exp_1042_twin3_hklf4.res created by SHELXL-2014/7

TITL exp_1042_twin3_hklf4_a.res in I2/m
REM Old TITL exp_1042_twin3_hklf4 in I2/m #12
REM SHELXT solution in I2/m
REM R1 0.202, Rweak 0.068, Alpha 0.149, Orientation as input
REM Formula found by SHELXT: Q2
CELL 1.54184 6.6707 12.3146 7.3053 90 100.139 90
ZERR 2 0.0018 0.0024 0.002 0 0.024 0
LATT 2
SYMM -X,+Y,-Z
SFAC C H F
UNIT 24 12 12
SIMU F1 F2 C1 C1 C2 C2 > C4
 
L.S. 12
PLAN  2
BOND $H
list 4
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\exp_1042_twin3_hklf4.hkl">
REM </olex2.extras>
 
WGHT    0.096900
FVAR       0.86936
PART 1
F1    3    0.343650    0.109099    0.134736    11.00000    0.16209    0.31813 =
         0.20949   -0.03533    0.00564   -0.08997
F2    3    0.000000    0.217335    0.000000    10.50000    0.29642    0.16999 =
         0.26442    0.00000    0.04895    0.00000
C1    1    0.173894    0.054447    0.065539    11.00000    0.12862    0.16226 =
         0.12184   -0.01830    0.02332   -0.02900
C2    1    0.000000    0.112077    0.000000    10.50000    0.18444    0.14520 =
         0.14002    0.00000    0.05046    0.00000
 
PART 0
PART 2
C3    1    0.174412    0.052654    0.557802    11.00000    0.14070    0.22008 =
         0.14481   -0.00479    0.01390   -0.02261
AFIX  43
H3    2    0.295800    0.089566    0.598031    11.00000   -1.20000
AFIX   0
C4    1    0.000000    0.110614    0.500000    10.50000    0.22128    0.14103 =
         0.15780    0.00000    0.03526    0.00000
AFIX  43
H4    2    0.000000    0.186134    0.500000    10.50000   -1.20000
AFIX   0
HKLF 4
 
REM  exp_1042_twin3_hklf4_a.res in I2/m
REM R1 =  0.0521 for      88 Fo > 4sig(Fo)  and  0.0546 for all      98 data
REM     43 parameters refined using     24 restraints
 
END  
     
WGHT      0.0969      0.0000 

REM Highest difference peak  0.107,  deepest hole -0.186,  1-sigma level  0.048
Q1    1   0.3468  0.0000  0.1060  10.50000  0.05    0.11
Q2    1   0.0000  0.0000  0.5000  10.25000  0.05    0.10

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0521 for 88 Fo > 4sig(Fo) and 0.0546 for all 467 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.11, deepest hole -0.19
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0546
  REM R1_gt = 0.0521
  REM wR_ref = 0.1157
  REM GOOF = 1.178
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 467
  REM Reflections_gt = 88
  REM Parameters = n/a
  REM Hole = -0.19
  REM Peak = 0.11
  REM Flack = n/a

  
;
_olex2_exptl_crystal_mounting_method 'X-ray capillary'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.251
_oxdiff_exptl_absorpt_empirical_full_min 0.361
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               4
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.2924 318 161 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.0956 444 57 nmt 0.4562 0.4806 -0.0259 1.6804 -0.4444 0.3311 -0.1028 -0.1560
-0.9757
3 0.3399 400 124 nmt 0.4329 -0.4301 0.4678 -1.5551 -0.5359 -0.5208 0.3154
-0.0891 -0.8966
4 0.2721 322 176 nmt -0.9961 -0.0440 0.0019 -0.1693 0.9982 -0.0525 -0.0034
-0.0111 -1.0013

_twin_special_details            
;
Component 2 rotated by -169.8027° 
 around [0.66 0.74 -0.09] (reciprocal) or [0.95 0.31 0.04] (direct)
Component 3 rotated by 179.5767° 
 around [0.67 -0.73 0.15] (reciprocal) or [0.91 -0.27 0.30] (direct)
Component 4 rotated by 179.7769° 
 around [-0.02 1.00 -0.01] (reciprocal) or [-0.08 1.00 -0.03] (direct)
;
####################################################################### 
# 
# 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_PXRD_or_PND_phase1
_database_code_depnum_ccdc_archive 'CCDC 1851538'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_id
1.9087 neutron

_diffrn_ambient_temperature      1.5
_pd_phase_id                     C12D6F6

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'

_profil_space_group_comment      
;
The symmetry employed for this PROFIL 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_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,z
3 -x,-y,-z
4 1/2-x,1/2+y,-z

_pd_proc_ls_prof_wR_factor       0.109
_pd_proc_ls_prof_wR_expected     0.033
_refine_ls_goodness_of_fit_all   10.696
_refine_ls_R_I_factor            0.064
_refine_ls_shift/su_max          0.014
_cell_measurement_temperature    1.50
_cell_length_a                   9.4950(3)
_cell_length_b                   7.4236(2)
_cell_length_c                   7.5260(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.629(2)
_cell_angle_gamma                90
_cell_volume                     527.92(3)
_cell_formula_units_Z            2
_chemical_formula_sum            'C12 D6 F6'
_chemical_formula_weight         270.1
_exptl_crystal_density_diffrn    1.699

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_description
C1 C 0.4529(2) 0.3327(5) 0.9632(4) 0.24(6) Biso 1 4 1
C2 C 0.3751(4) 0.4750(3) 0.9042(4) 0.24(6) Biso 1 4 1
C3 C 0.4227(3) 0.6423(4) 0.9399(4) 0.24(6) Biso 1 4 1
F1 F 0.4063(5) 0.1637(6) 0.9235(8) 1.62(12) Biso 1 4 1
F2 F 0.2491(5) 0.4497(5) 0.8065(7) 1.62(12) Biso 1 4 1
F3 F 0.3459(5) 0.7860(6) 0.8760(8) 1.62(12) Biso 1 4 1
C4 C -0.0870(3) 0.1535(5) 0.4342(5) 1.29(10) Biso 1 4 1
C5 C 0.0543(3) 0.1838(6) 0.5261(5) 1.29(10) Biso 1 4 1
C6 C 0.1414(4) 0.0303(3) 0.5915(5) 1.29(10) Biso 1 4 1
D1 D -0.1500(5) 0.2646(5) 0.3869(8) 1.94(11) Biso 1 4 1
D2 D 0.0933(4) 0.3168(6) 0.5456(7) 1.94(11) Biso 1 4 1
D3 D 0.2433(5) 0.0522(5) 0.6587(7) 1.94(11) Biso 1 4 1

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
C1 C2 1.339(4) . .
C1 C3 1.339(4) . 3_556
C1 F1 1.354(6) . .
C2 C1 1.339(4) . .
C2 C3 1.340(4) . .
C2 F2 1.354(6) . .
C3 C1 1.339(4) . 3_556
C3 C2 1.340(4) . .
C3 F3 1.354(5) . .
F1 C1 1.354(6) . .
F2 C2 1.354(6) . .
F3 C3 1.354(5) . .
C4 C5 1.465(4) . .
C4 C6 1.465(4) . 3_445
C4 D1 1.060(5) . .
C5 C4 1.465(4) . .
C5 C6 1.465(5) . .
C5 D2 1.060(6) . .
C6 C4 1.465(4) . 3_545
C6 C5 1.465(5) . .
C6 D3 1.060(6) . .
D1 C4 1.060(5) . .
D2 C5 1.060(6) . .
D3 C6 1.060(6) . .

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
C2 C1 C3 120.0(3) . . 3_556
C2 C1 F1 120.0(3) . . .
C3 C1 F1 120.0(3) 3_556 . .
C1 C2 C3 120.0(3) . . .
C1 C2 F2 120.0(2) . . .
C3 C2 F2 120.0(2) . . .
C1 C3 C2 120.0(3) 3_556 . .
C1 C3 F3 120.0(3) 3_556 . .
C2 C3 F3 120.0(3) . . .
C5 C4 C6 120.0(3) . . 3_445
C5 C4 D1 120.0(4) . . .
C6 C4 D1 120.0(4) 3_445 . .
C4 C5 C6 120.0(3) . . .
C4 C5 D2 120.0(4) . . .
C6 C5 D2 120.0(3) . . .
C4 C6 C5 120.0(3) 3_545 . .
C4 C6 D3 120.0(3) 3_545 . .
C5 C6 D3 120.0(3) . . .

_iucr_refine_instructions_details 
;
profil.par file has been included here

TITLE C6D6:C6F6 (IV) at 1.5K D1A 15mm V can 1.9087A 22-Mar-91
VERS      59       7.02       08-Aug-2017
TEXT There is 1 data set and 1 diffracting phase(s)
NPHASE     1
WGHT    1.000
OUTP   LIS  1 CIF  1 PAR  1 FIT  1 HKL  0 XML  0 TAB  1 XYZ  0 ATM  0 BON  0
OUTP   REF  0 INS  0 RES  0 SIR  0 COR  0 INT  0 SIM  0 PDF  0
SHFT    1.000   1.000   1.000   1.000
NCYC    10
TEXT Parameters for data set number 1 (Wav., 2th. zero, abs., & b/f values)
WAVE   1.908700   FIX
ZERO    0.45488   VARY     11.000
GEOM   2TH-M     0.00
ABSC      0.000     0.000     0.000
SCAT C         6.648400     Neutron b value
SCAT F         5.654000     Neutron b value
SCAT D         6.674000     Neutron b value
TEXT Diffracting material (or phase) 1
TEXT Space group  14 : P2(1)/a
LATT      C     P
SYMM       x,            y,            z            !    1
SYMM     1/2+x,        1/2-y,          z            !    a
CELL    9.495037   7.423555   7.525970    90.0000    95.6293    90.0000     2
ATOM C(1)     0.452866  0.332743  0.963249    0.2362    4.00000  ISO
ATOM C(2)     0.375064  0.474985  0.904180    0.2362    4.00000  ISO
ATOM C(3)     0.422674  0.642258  0.939856    0.2362    4.00000  ISO
ATOM F(1)     0.406342  0.163712  0.923530    1.6165    4.00000  ISO
ATOM F(2)     0.249098  0.449709  0.806515    1.6165    4.00000  ISO
ATOM F(3)     0.345866  0.785981  0.875998    1.6165    4.00000  ISO
ATOM C(4)    -0.086960  0.153500  0.434191    1.2895    4.00000  ISO
ATOM C(5)     0.054285  0.183771  0.526060    1.2895    4.00000  ISO
ATOM C(6)     0.141378  0.030260  0.591503    1.2895    4.00000  ISO
ATOM D(1)    -0.150016  0.264585  0.386942    1.9359    4.00000  ISO
ATOM D(2)     0.093322  0.316779  0.545592    1.9359    4.00000  ISO
ATOM D(3)     0.243319  0.052208  0.658732    1.9359    4.00000  ISO
TEXT Instrumental parameters for material (or phase) 1 in data set 1
SCALE   0.4784343E-01
UVW     0.297813   -0.589516    0.496775
PEAK GAUSS      0.512359
TEXT R-factors:     Rwp = 10.9%     Rexp =  3.3%     RI =  6.4%
TEXT Refinement codewords for diffracting material (or phase) 1
VARY CELL     21.000    31.000    41.000     0.000    51.000     0.000
VARY C(1)   XYZB     61.000    71.000    81.000    91.000     0.000
VARY C(2)   XYZB    101.000   111.000   121.000    91.000     0.000
VARY C(3)   XYZB    131.000   141.000   151.000    91.000     0.000
VARY F(1)   XYZB    161.000   171.000   181.000   191.000     0.000
VARY F(2)   XYZB    201.000   211.000   221.000   191.000     0.000
VARY F(3)   XYZB    231.000   241.000   251.000   191.000     0.000
VARY C(4)   XYZB    261.000   271.000   281.000   291.000     0.000
VARY C(5)   XYZB    301.000   311.000   321.000   291.000     0.000
VARY C(6)   XYZB    331.000   341.000   351.000   291.000     0.000
VARY D(1)   XYZB    361.000   371.000   381.000   391.000     0.000
VARY D(2)   XYZB    401.000   411.000   421.000   391.000     0.000
VARY D(3)   XYZB    431.000   441.000   451.000   391.000     0.000
VARY SCALE   461.000
VARY UVW     471.000   481.000   491.000
VARY PEAK    501.000
CHEM ANGLE 120.00000   0.00200
CHEM C(1)
CHEM C(2)
CHEM C(3)
CHEM ANGLE 120.00000   0.00200
CHEM C(2)
CHEM C(3)
CHEM C(1)      -1      1.00000  1.00000  2.00000
CHEM ANGLE 120.00000   0.00200
CHEM C(3)
CHEM C(1)      -1      1.00000  1.00000  2.00000
CHEM C(2)      -1      1.00000  1.00000  2.00000
CHEM ANGLE 120.00000   0.00200
CHEM F(1)
CHEM C(1)
CHEM C(2)
CHEM ANGLE 120.00000   0.00200
CHEM F(1)
CHEM C(1)
CHEM C(3)      -1      1.00000  1.00000  2.00000
CHEM ANGLE 120.00000   0.00200
CHEM F(2)
CHEM C(2)
CHEM C(3)
CHEM ANGLE 120.00000   0.00200
CHEM F(2)
CHEM C(2)
CHEM C(1)
CHEM ANGLE 120.00000   0.00200
CHEM F(3)
CHEM C(3)
CHEM C(1)      -1      1.00000  1.00000  2.00000
CHEM ANGLE 120.00000   0.00200
CHEM F(3)
CHEM C(3)
CHEM C(2)
CHEM SAME    0.00000   0.00100
CHEM C(1)
CHEM C(2)
CHEM C(2)
CHEM C(3)
CHEM SAME    0.00000   0.00100
CHEM C(1)
CHEM C(2)
CHEM C(1)
CHEM C(3)      -1      1.00000  1.00000  2.00000
CHEM SAME    0.00000   0.00100
CHEM C(1)
CHEM F(1)
CHEM C(2)
CHEM F(2)
CHEM SAME    0.00000   0.00100
CHEM C(1)
CHEM F(1)
CHEM C(3)
CHEM F(3)
CHEM ANGLE 120.00000   0.00200
CHEM C(4)
CHEM C(5)
CHEM C(6)
CHEM ANGLE 120.00000   0.00200
CHEM C(5)
CHEM C(6)
CHEM C(4)      -1      0.00000  0.00000  1.00000
CHEM ANGLE 120.00000   0.00200
CHEM C(6)
CHEM C(4)      -1      0.00000  0.00000  1.00000
CHEM C(5)      -1      0.00000  0.00000  1.00000
CHEM ANGLE 120.00000   0.00200
CHEM D(1)
CHEM C(4)
CHEM C(5)
CHEM ANGLE 120.00000   0.00200
CHEM D(1)
CHEM C(4)
CHEM C(6)      -1      0.00000  0.00000  1.00000
CHEM ANGLE 120.00000   0.00200
CHEM D(2)
CHEM C(5)
CHEM C(6)
CHEM ANGLE 120.00000   0.00200
CHEM D(2)
CHEM C(5)
CHEM C(4)
CHEM ANGLE 120.00000   0.00200
CHEM D(3)
CHEM C(6)
CHEM C(4)      -1      0.00000  0.00000  1.00000
CHEM ANGLE 120.00000   0.00200
CHEM D(3)
CHEM C(6)
CHEM C(5)
CHEM SAME    0.00000   0.00100
CHEM C(4)
CHEM C(5)
CHEM C(5)
CHEM C(6)
CHEM SAME    0.00000   0.00100
CHEM C(4)
CHEM D(1)
CHEM C(5)
CHEM D(2)
CHEM SAME    0.00000   0.00100
CHEM C(4)
CHEM D(1)
CHEM C(6)
CHEM D(3)
CHEM SAME    0.00000   0.00100
CHEM C(4)
CHEM C(5)
CHEM C(4)
CHEM C(6)      -1      0.00000  0.00000  1.00000
BOND     0.0100    2.0000    3.5000
;
_chemical_name_systematic        Benzene:hexafluorobenzene
_exptl_crystal_colour            colourless
_exptl_crystal_description       'powder sample'
_chemical_formula_moiety         'C6 F6, C6 H6'
####################################################################### 
# 
# 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_PXRD_or_PND_phase1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1851537'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_id
1.40302 x-ray
1.90805(15) neutron

_diffrn_ambient_temperature      220
_pd_phase_id                     C12D6F6

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'

_profil_space_group_comment      
;
The symmetry employed for this PROFIL 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_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2-z

_pd_proc_ls_prof_wR_factor       0.144
_pd_proc_ls_prof_wR_expected     0.034
_refine_ls_goodness_of_fit_all   17.873
_refine_ls_R_I_factor            0.103
_refine_ls_shift/su_max          5.321
_cell_measurement_temperature    220.00
_cell_length_a                   6.38017(12)
_cell_length_b                   12.3381(3)
_cell_length_c                   7.29435(11)
_cell_angle_alpha                93.9905(12)
_cell_angle_beta                 96.7395(10)
_cell_angle_gamma                91.8411(14)
_cell_volume                     568.38(3)
_cell_formula_units_Z            2
_chemical_formula_sum            'C12 D6 F6'
_chemical_formula_weight         270.1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_description
C1 C -0.1950(9) 0.0562(4) -0.0902(11) 8.08 Bani 1 2 1
C2 C -0.0230(9) 0.1242(4) -0.0133(9) 8.51 Bani 1 2 1
C3 C 0.1668(9) 0.0795(4) 0.0533(8) 8.16 Bani 1 2 1
C4 C 0.1827(9) -0.0337(4) 0.0487(9) 8.08 Bani 1 2 1
C5 C 0.0104(9) -0.1017(4) -0.0266(8) 8.51 Bani 1 2 1
C6 C -0.1788(9) -0.0568(4) -0.0957(9) 8.15 Bani 1 2 1
F1 F -0.3830(11) 0.1012(5) -0.1640(13) 11.3 Bani 1 2 1
F2 F -0.0399(12) 0.2376(5) -0.0062(14) 13.1 Bani 1 2 1
F3 F 0.3429(11) 0.1478(5) 0.1220(12) 11.7 Bani 1 2 1
F4 F 0.3704(11) -0.0787(6) 0.1233(12) 11.3 Bani 1 2 1
F5 F 0.0255(12) -0.2150(5) -0.0293(14) 13.1 Bani 1 2 1
F6 F -0.3532(12) -0.1251(5) -0.1686(12) 11.6 Bani 1 2 1
C7 C -0.2063(13) 0.0280(8) 0.4181(12) 6.15 Bani 1 2 1
C8 C -0.0297(17) 0.0973(6) 0.4808(16) 6.65 Bani 1 2 1
C9 C 0.1654(14) 0.0534(8) 0.5378(12) 6.20 Bani 1 2 1
C10 C 0.1838(13) -0.0600(9) 0.5332(12) 6.16 Bani 1 2 1
C11 C 0.0072(17) -0.1293(6) 0.4703(15) 6.66 Bani 1 2 1
C12 C -0.1868(13) -0.0853(8) 0.4096(11) 6.18 Bani 1 2 1
D7 D -0.350(2) 0.0599(12) 0.382(4) 11.5 Bani 1 2 1
D8 D -0.043(3) 0.1798(10) 0.483(5) 13.0 Bani 1 2 1
D9 D 0.295(2) 0.1038(12) 0.580(3) 11.7 Bani 1 2 1
D10 D 0.327(2) -0.0920(13) 0.573(3) 11.5 Bani 1 2 1
D11 D 0.020(3) -0.2117(10) 0.470(4) 13.1 Bani 1 2 1
D12 D -0.313(2) -0.1357(12) 0.357(3) 11.6 Bani 1 2 1

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
C1 0.078 0.177 0.054 -0.021 0.042 -0.007
C2 0.099 0.157 0.068 -0.015 0.040 -0.016
C3 0.077 0.172 0.063 -0.021 0.046 -0.029
C4 0.078 0.177 0.054 -0.021 0.042 -0.007
C5 0.099 0.157 0.068 -0.015 0.040 -0.016
C6 0.077 0.172 0.063 -0.021 0.046 -0.029
F1 0.106 0.235 0.086 -0.038 0.021 0.031
F2 0.191 0.158 0.141 -0.017 0.016 -0.006
F3 0.101 0.218 0.121 -0.036 0.039 -0.058
F4 0.107 0.235 0.086 -0.038 0.021 0.031
F5 0.192 0.158 0.141 -0.015 0.016 -0.007
F6 0.100 0.217 0.120 -0.037 0.039 -0.057
C7 0.074 0.146 0.016 0.031 0.002 0.024
C8 0.095 0.119 0.047 0.047 0.017 0.011
C9 0.067 0.139 0.034 0.021 0.023 -0.002
C10 0.075 0.146 0.016 0.031 0.002 0.025
C11 0.095 0.119 0.047 0.047 0.017 0.011
C12 0.067 0.139 0.033 0.021 0.022 -0.001
D7 0.100 0.201 0.125 0.001 -0.036 0.058
D8 0.164 0.120 0.214 0.052 0.005 0.019
D9 0.082 0.180 0.177 -0.023 0.023 -0.022
D10 0.102 0.202 0.124 0.003 -0.038 0.059
D11 0.166 0.120 0.214 0.054 0.006 0.018
D12 0.082 0.181 0.171 -0.028 0.017 -0.018

_profil_TLS_matrix_comment       
;
Anisotropic displacement parameters constrained by T L S

Origin defining atoms in T L S constraint 1
C1  
C2  
C3  
C4  
C5  
C6  
F1  
F2  
F3  
F4  
F5  
F6  
T(11), T(22), T(33), T(23), T(31), T(12) / Angstrom squared
 0.0692(15) 0.1573(12) 0.0444(12) -0.0156(13) 0.0490(12) -0.0198(8)
L(11), L(22), L(33), L(23), L(31), L(12) / radians squared
 0.0144(15) 0.0075(12) 0.0178(12) 0.0056(13) 0.0075(12) -0.0010(8)
S(11), S(12), S(33), S(21), S(22), S(23), S(31), S(32), S(33) / Angstrom.radians
 0 0 0 0 0 0 0 0 0

Origin defining atoms in T L S constraint 2
C7  
C8  
C9  
C10 
C11 
C12 
D7  
D8  
D9  
D10 
D11 
D12 
T(11), T(22), T(33), T(23), T(31), T(12) / Angstrom squared
 0.061(5) 0.119(4) -0.037(3) 0.046(4) 0.024(3) 0.007(2)
L(11), L(22), L(33), L(23), L(31), L(12) / radians squared
 0.046(5) 0.033(4) 0.021(3) 0.016(4) 0.010(3) -0.001(2)
S(11), S(12), S(33), S(21), S(22), S(23), S(31), S(32), S(33) / Angstrom.radians
 0 0 0 0 0 0 0 0 0
;

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
C1 C2 1.398(7) . .
C1 C6 1.400(7) . .
C1 F1 1.404(9) . .
C2 C1 1.398(7) . .
C2 C3 1.396(8) . .
C2 F2 1.404(8) . .
C3 C2 1.396(8) . .
C3 C4 1.402(7) . .
C3 F3 1.404(8) . .
C4 C3 1.402(7) . .
C4 C5 1.396(7) . .
C4 F4 1.403(9) . .
C5 C4 1.396(7) . .
C5 C6 1.399(8) . .
C5 F5 1.404(8) . .
C6 C1 1.400(7) . .
C6 C5 1.399(8) . .
C6 F6 1.403(8) . .
F1 C1 1.404(9) . .
F2 C2 1.404(8) . .
F3 C3 1.404(8) . .
F4 C4 1.403(9) . .
F5 C5 1.404(8) . .
F6 C6 1.403(8) . .
C7 C8 1.404(13) . .
C7 C12 1.405(14) . .
C7 D7 1.023(18) . .
C8 C7 1.404(13) . .
C8 C9 1.403(14) . .
C8 D8 1.023(15) . .
C9 C8 1.403(14) . .
C9 C10 1.406(15) . .
C9 D9 1.023(17) . .
C10 C9 1.406(15) . .
C10 C11 1.405(12) . .
C10 D10 1.024(17) . .
C11 C10 1.405(12) . .
C11 C12 1.403(13) . .
C11 D11 1.023(15) . .
C12 C7 1.405(14) . .
C12 C11 1.403(13) . .
C12 D12 1.023(16) . .
D7 C7 1.023(18) . .
D8 C8 1.023(15) . .
D9 C9 1.023(17) . .
D10 C10 1.024(17) . .
D11 C11 1.023(15) . .
D12 C12 1.023(16) . .

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
C2 C1 C6 120.0(5) . . .
C2 C1 F1 120.0(5) . . .
C6 C1 F1 120.0(5) . . .
C1 C2 C3 120.0(5) . . .
C1 C2 F2 120.0(5) . . .
C3 C2 F2 120.0(5) . . .
C2 C3 C4 120.0(5) . . .
C2 C3 F3 120.0(5) . . .
C4 C3 F3 120.0(5) . . .
C3 C4 C5 120.0(5) . . .
C3 C4 F4 120.0(5) . . .
C5 C4 F4 120.0(5) . . .
C4 C5 C6 120.0(5) . . .
C4 C5 F5 120.0(5) . . .
C6 C5 F5 120.0(5) . . .
C1 C6 C5 120.0(4) . . .
C1 C6 F6 120.0(5) . . .
C5 C6 F6 120.0(5) . . .
C8 C7 C12 120.0(7) . . .
C8 C7 D7 120.0(12) . . .
C12 C7 D7 120.0(11) . . .
C7 C8 C9 120.0(7) . . .
C7 C8 D8 120.0(14) . . .
C9 C8 D8 120.0(14) . . .
C8 C9 C10 120.0(8) . . .
C8 C9 D9 120.0(12) . . .
C10 C9 D9 120.0(12) . . .
C9 C10 C11 120.0(7) . . .
C9 C10 D10 120.0(11) . . .
C11 C10 D10 120.0(13) . . .
C10 C11 C12 120.0(7) . . .
C10 C11 D11 120.0(14) . . .
C12 C11 D11 120.0(13) . . .
C7 C12 C11 120.0(7) . . .
C7 C12 D12 120.0(11) . . .
C11 C12 D12 120.0(12) . . .

_iucr_refine_instructions_details 
;
profil.par file has been included here

TITLE C6D6:C6F6 (III) at 225K/215K D1A/2.3
VERS      84       7.01       03-Aug-2017
TEXT There are 2 data sets and 1 diffracting phase(s)
NPHASE     1
WGHT    1.000   1.000
OUTP   LIS  1 CIF  1 PAR  1 FIT  1 HKL  1 XML  0 TAB  1 XYZ  1 ATM  1 BON  1
OUTP   REF  0 INS  1 RES  1 SIR  0 COR  1 INT  2 SIM  0 PDF  0
SHFT    1.000   0.700   1.000   1.000
NCYC    10
TEXT Parameters for data set number 1 (Wav., 2th. zero, abs., & b/f values)
WAVE   1.403020   FIX
ZERO   -0.00217   VARY     21.000
GEOM   2TH-M     0.00
ABSC      0.000     0.000     0.000
SCAT C         6.00     Z and X-ray form factor
FORM     2.310000   20.843904
FORM     1.020000   10.207500
FORM     1.588600    0.568700
FORM     0.865000   51.651196
FORM     0.215600
ANOM     0.000000    0.000000   FIX
SCAT F         9.00     Z and X-ray form factor
FORM     3.539200   10.282393
FORM     2.641200    4.294400
FORM     1.517000    0.261500
FORM     1.024300   26.147718
FORM     0.277600
ANOM     0.000000    0.000000   FIX
SCAT D         1.00     Z and X-ray form factor
FORM     0.489918   20.659300
FORM     0.262003    7.740390
FORM     0.196767   49.551899
FORM     0.049879    2.201590
FORM     0.001305
ANOM     0.000000    0.000000   FIX
TEXT Parameters for data set number 2 (Wav., 2th. zero, abs., & b/f values)
WAVE   1.908042   VARY     11.000
ZERO    0.43182   VARY     31.000
GEOM   2TH-M     0.00
ABSC      0.000     0.000     0.000
SCAT C         6.648400     Neutron b value
SCAT F         5.654000     Neutron b value
SCAT D         6.674000     Neutron b value
TEXT Diffracting material (or phase) 1
TEXT Space group   2 : P-1
LATT      A     P
SYMM       x,            y,            z            !    1
SYMM     1/2-x,        1/2-y,        1/2-z          !   -1
CELL    6.380165  12.338050   7.294347    93.9905    96.7396    91.8411     2
ATOM C(1)    -0.194941  0.056183 -0.090147    8.0565    2.00000  TLS
ATOM C(2)    -0.022989  0.124207 -0.013226    8.4756    2.00000  TLS
ATOM C(3)     0.166865  0.079459  0.053377    8.1625    2.00000  TLS
ATOM C(4)     0.182785 -0.033714  0.048719    8.1308    2.00000  TLS
ATOM C(5)     0.010498 -0.101672 -0.026630    8.5587    2.00000  TLS
ATOM C(6)    -0.178750 -0.056824 -0.095678    8.1637    2.00000  TLS
ATOM F(1)    -0.382847  0.101202 -0.164052   11.3113    2.00000  TLS
ATOM F(2)    -0.039851  0.237525 -0.006158   13.0111    2.00000  TLS
ATOM F(3)     0.342849  0.147824  0.122064   11.7291    2.00000  TLS
ATOM F(4)     0.370460 -0.078684  0.123176   11.4580    2.00000  TLS
ATOM F(5)     0.025602 -0.214992 -0.029279   13.2025    2.00000  TLS
ATOM F(6)    -0.353054 -0.125117 -0.168526   11.6931    2.00000  TLS
ATOM C(7)    -0.206481  0.027887  0.418160    6.1793    2.00000  TLS
ATOM C(8)    -0.029850  0.097237  0.480554    6.5862    2.00000  TLS
ATOM C(9)     0.165207  0.053355  0.537985    6.1027    2.00000  TLS
ATOM C(10)    0.183712 -0.060007  0.533222    6.1432    2.00000  TLS
ATOM C(11)    0.007120 -0.129324  0.470486    6.7418    2.00000  TLS
ATOM C(12)   -0.186869 -0.085425  0.409760    6.2856    2.00000  TLS
ATOM D(7)    -0.350219  0.059822  0.382109   11.6052    2.00000  TLS
ATOM D(8)    -0.042880  0.179698  0.482515   13.0144    2.00000  TLS
ATOM D(9)     0.294666  0.103823  0.580511   11.5891    2.00000  TLS
ATOM D(10)    0.326587 -0.092029  0.572700   11.5775    2.00000  TLS
ATOM D(11)    0.020516 -0.211796  0.467072   13.2624    2.00000  TLS
ATOM D(12)   -0.313252 -0.135847  0.357303   11.8459    2.00000  TLS
TLS  NGRP   2
TEXT Origin defining atoms in T L S constraint 1
TLS  ATOM C(1)
TLS  ATOM C(2)
TLS  ATOM C(3)
TLS  ATOM C(4)
TLS  ATOM C(5)
TLS  ATOM C(6)
TLS  ATOM F(1)
TLS  ATOM F(2)
TLS  ATOM F(3)
TLS  ATOM F(4)
TLS  ATOM F(5)
TLS  ATOM F(6)
TLS  TMAT      5.4873    12.4052     3.5099    -1.2022     3.8479    -1.5845
TLS  LMAT     47.1552    24.5378    58.2171    18.7506    24.3886    -3.3973
TLS  SMAT      0.0000     0.0000     0.0000     0.0000     0.0000     0.0000
TLS            0.0000     0.0000     0.0000
TEXT Origin defining atoms in T L S constraint 2
TLS  ATOM C(7)
TLS  ATOM C(8)
TLS  ATOM C(9)
TLS  ATOM C(10)
TLS  ATOM C(11)
TLS  ATOM C(12)
TLS  ATOM D(7)
TLS  ATOM D(8)
TLS  ATOM D(9)
TLS  ATOM D(10)
TLS  ATOM D(11)
TLS  ATOM D(12)
TLS  TMAT      4.7635     9.3903    -2.9990     3.6091     1.9011     0.5897
TLS  LMAT    151.2650   110.8788    67.8644    54.2404    31.8121    -3.0968
TLS  SMAT      0.0000     0.0000     0.0000     0.0000     0.0000     0.0000
TLS            0.0000     0.0000     0.0000
TEXT Instrumental parameters for material (or phase) 1 in data set 1
SCALE   0.1642952E+01
UVW     0.014375    0.003087    0.001726
PEAK PVOIGT     0.000000    0.416703
TEXT R-factors:     Rwp = 14.8%     Rexp =  3.2%     RI = 10.2%
TEXT Instrumental parameters for material (or phase) 1 in data set 2
SCALE   0.5322922E-01
UVW     0.200000   -0.423160    0.401904
PEAK PVOIGT     0.500000    0.416703
TEXT R-factors:     Rwp = 13.8%     Rexp =  3.7%     RI = 11.9%
TEXT Refinement codewords for diffracting material (or phase) 1
VARY CELL     41.000    51.000    61.000    71.000    81.000    91.000
VARY C(1)   XYZ     101.000   111.000   121.000     0.000     0.000
VARY C(2)   XYZ     131.000   141.000   151.000     0.000     0.000
VARY C(3)   XYZ     161.000   171.000   181.000     0.000     0.000
VARY C(4)   XYZ     191.000   201.000   211.000     0.000     0.000
VARY C(5)   XYZ     221.000   231.000   241.000     0.000     0.000
VARY C(6)   XYZ     251.000   261.000   271.000     0.000     0.000
VARY F(1)   XYZ     281.000   291.000   301.000     0.000     0.000
VARY F(2)   XYZ     311.000   321.000   331.000     0.000     0.000
VARY F(3)   XYZ     341.000   351.000   361.000     0.000     0.000
VARY F(4)   XYZ     371.000   381.000   391.000     0.000     0.000
VARY F(5)   XYZ     401.000   411.000   421.000     0.000     0.000
VARY F(6)   XYZ     431.000   441.000   451.000     0.000     0.000
VARY C(7)   XYZ     461.000   471.000   481.000     0.000     0.000
VARY C(8)   XYZ     491.000   501.000   511.000     0.000     0.000
VARY C(9)   XYZ     521.000   531.000   541.000     0.000     0.000
VARY C(10)  XYZ     551.000   561.000   571.000     0.000     0.000
VARY C(11)  XYZ     581.000   591.000   601.000     0.000     0.000
VARY C(12)  XYZ     611.000   621.000   631.000     0.000     0.000
VARY D(7)   XYZ     641.000   651.000   661.000     0.000     0.000
VARY D(8)   XYZ     671.000   681.000   691.000     0.000     0.000
VARY D(9)   XYZ     701.000   711.000   721.000     0.000     0.000
VARY D(10)  XYZ     731.000   741.000   751.000     0.000     0.000
VARY D(11)  XYZ     761.000   771.000   781.000     0.000     0.000
VARY D(12)  XYZ     791.000   801.000   811.000     0.000     0.000
VARY TMAT     821.000   831.000   841.000   851.000   861.000   871.000
VARY LMAT     881.000   891.000   901.000   911.000   921.000   931.000
FIX  SMAT
FIX
VARY TMAT     941.000   951.000   961.000   971.000   981.000   991.000
VARY LMAT    1001.000  1011.000  1021.000  1031.000  1041.000  1051.000
FIX  SMAT
FIX
VARY SCALE  1061.000
VARY UVW    1071.000  1081.000  1091.000
VARY PEAK      0.000  1101.000
VARY SCALE  1111.000
VARY VW        0.000  1121.000  1131.000
VARY PEAK      0.000  1101.000
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM C(2)
CHEM C(1)
CHEM C(6)
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM C(2)
CHEM C(2)
CHEM C(3)
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM C(2)
CHEM C(3)
CHEM C(4)
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM C(2)
CHEM C(4)
CHEM C(5)
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM C(2)
CHEM C(5)
CHEM C(6)
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM F(1)
CHEM C(2)
CHEM F(2)
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM F(1)
CHEM C(6)
CHEM F(6)
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM F(1)
CHEM C(4)
CHEM F(4)
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM F(1)
CHEM C(3)
CHEM F(3)
CHEM SAME    0.00000   0.00200
CHEM C(1)
CHEM F(1)
CHEM C(5)
CHEM F(5)
CHEM ANGLE 120.00000   0.01000
CHEM C(6)
CHEM C(1)
CHEM C(2)
CHEM ANGLE 120.00000   0.01000
CHEM C(1)
CHEM C(2)
CHEM C(3)
CHEM ANGLE 120.00000   0.01000
CHEM C(2)
CHEM C(3)
CHEM C(4)
CHEM ANGLE 120.00000   0.01000
CHEM C(3)
CHEM C(4)
CHEM C(5)
CHEM ANGLE 120.00000   0.01000
CHEM C(4)
CHEM C(5)
CHEM C(6)
CHEM ANGLE 120.00000   0.01000
CHEM C(5)
CHEM C(6)
CHEM C(1)
CHEM ANGLE 120.00000   0.01000
CHEM F(1)
CHEM C(1)
CHEM C(2)
CHEM ANGLE 120.00000   0.01000
CHEM F(1)
CHEM C(1)
CHEM C(6)
CHEM ANGLE 120.00000   0.01000
CHEM F(2)
CHEM C(2)
CHEM C(1)
CHEM ANGLE 120.00000   0.01000
CHEM F(2)
CHEM C(2)
CHEM C(3)
CHEM ANGLE 120.00000   0.01000
CHEM F(6)
CHEM C(6)
CHEM C(1)
CHEM ANGLE 120.00000   0.01000
CHEM F(6)
CHEM C(6)
CHEM C(5)
CHEM ANGLE 120.00000   0.01000
CHEM F(4)
CHEM C(4)
CHEM C(5)
CHEM ANGLE 120.00000   0.01000
CHEM F(4)
CHEM C(4)
CHEM C(3)
CHEM ANGLE 120.00000   0.01000
CHEM F(3)
CHEM C(3)
CHEM C(2)
CHEM ANGLE 120.00000   0.01000
CHEM F(3)
CHEM C(3)
CHEM C(4)
CHEM ANGLE 120.00000   0.01000
CHEM F(5)
CHEM C(5)
CHEM C(6)
CHEM ANGLE 120.00000   0.01000
CHEM F(5)
CHEM C(5)
CHEM C(4)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM C(8)
CHEM C(7)
CHEM C(12)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM C(8)
CHEM C(8)
CHEM C(9)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM C(8)
CHEM C(9)
CHEM C(10)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM C(8)
CHEM C(10)
CHEM C(11)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM C(8)
CHEM C(11)
CHEM C(12)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM D(7)
CHEM C(8)
CHEM D(8)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM D(7)
CHEM C(12)
CHEM D(12)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM D(7)
CHEM C(10)
CHEM D(10)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM D(7)
CHEM C(11)
CHEM D(11)
CHEM SAME    0.00000   0.00200
CHEM C(7)
CHEM D(7)
CHEM C(9)
CHEM D(9)
CHEM ANGLE 120.00000   0.01000
CHEM C(12)
CHEM C(7)
CHEM C(8)
CHEM ANGLE 120.00000   0.01000
CHEM C(7)
CHEM C(8)
CHEM C(9)
CHEM ANGLE 120.00000   0.01000
CHEM C(8)
CHEM C(9)
CHEM C(10)
CHEM ANGLE 120.00000   0.01000
CHEM C(9)
CHEM C(10)
CHEM C(11)
CHEM ANGLE 120.00000   0.01000
CHEM C(10)
CHEM C(11)
CHEM C(12)
CHEM ANGLE 120.00000   0.01000
CHEM C(11)
CHEM C(12)
CHEM C(7)
CHEM ANGLE 120.00000   0.01000
CHEM D(7)
CHEM C(7)
CHEM C(8)
CHEM ANGLE 120.00000   0.01000
CHEM D(7)
CHEM C(7)
CHEM C(12)
CHEM ANGLE 120.00000   0.01000
CHEM D(8)
CHEM C(8)
CHEM C(7)
CHEM ANGLE 120.00000   0.01000
CHEM D(8)
CHEM C(8)
CHEM C(9)
CHEM ANGLE 120.00000   0.01000
CHEM D(12)
CHEM C(12)
CHEM C(7)
CHEM ANGLE 120.00000   0.01000
CHEM D(12)
CHEM C(12)
CHEM C(11)
CHEM ANGLE 120.00000   0.01000
CHEM D(10)
CHEM C(10)
CHEM C(11)
CHEM ANGLE 120.00000   0.01000
CHEM D(10)
CHEM C(10)
CHEM C(9)
CHEM ANGLE 120.00000   0.01000
CHEM D(11)
CHEM C(11)
CHEM C(12)
CHEM ANGLE 120.00000   0.01000
CHEM D(11)
CHEM C(11)
CHEM C(10)
CHEM ANGLE 120.00000   0.01000
CHEM D(9)
CHEM C(9)
CHEM C(8)
CHEM ANGLE 120.00000   0.01000
CHEM D(9)
CHEM C(9)
CHEM C(10)
BOND     0.0100    1.7000    2.0000
;
_chemical_name_systematic        Benzene:hexafluorobenzene
_exptl_crystal_colour            Colourless
_exptl_crystal_description       'Powder sample'
_chemical_formula_moiety         'C6 F6, C6 D6'
