# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1514731'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.4459(4)
_cell_length_b                   17.9293(9)
_cell_length_c                   17.1981(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.529(2)
_cell_angle_gamma                90
_cell_volume                     2270.6(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C34 H16 F6 
# Dc =      1.58 Fooo =   1048.00 Mu =      1.25 M =    269.24
# Found Formula = C32 H16 F6 
# Dc =      1.50 FOOO =   1048.00 Mu =      1.21 M =    257.23

_chemical_formula_sum            'C32 H16 F6'
_chemical_formula_moiety         'C32 H16 F6'
_chemical_compound_source        ?
_chemical_formula_weight         514.47


_cell_measurement_reflns_used    11053
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28
_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_max          0.610

_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.121

# Sheldrick geometric approximatio 0.95 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            11053
_reflns_number_total             2631
_diffrn_reflns_av_R_equivalents  0.019
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2631 
# Theoretical number of reflections is about 5222 


_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         27.518
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        27.518
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.21
_oxford_diffrn_Wilson_scale      119.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.21
_refine_diff_density_max         0.32


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_number_parameters     205
_oxford_refine_ls_R_factor_ref   0.0404
_refine_ls_wR_factor_ref         0.0926
_refine_ls_goodness_of_fit_ref   1.0302
_refine_ls_shift/su_max          0.0004019
_refine_ls_shift/su_mean         0.0000347


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2623
_refine_ls_R_factor_all          0.0474
_refine_ls_wR_factor_all         0.0943

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2301
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_gt          0.0926

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.58 3.44 0.953 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F1 F 0.04496(12) 0.35472(4) 0.54370(5) 0.0353 1.0000 Uani . . . . . .
F2 F 0.31532(11) 0.42868(5) 0.48632(5) 0.0386 1.0000 Uani . . . . . .
F3 F 0.26889(11) 0.57286(5) 0.44040(5) 0.0378 1.0000 Uani . . . . . .
C1 C 0.08441(15) 0.33279(7) 0.33849(6) 0.0207 1.0000 Uani . . . . . .
C2 C 0.11211(19) 0.26369(7) 0.37289(7) 0.0274 1.0000 Uani . . . . . .
C3 C -0.0313(2) 0.22540(8) 0.39996(8) 0.0332 1.0000 Uani . . . . . .
C4 C -0.19723(19) 0.25939(8) 0.39622(8) 0.0310 1.0000 Uani . . . . . .
C5 C -0.22711(16) 0.33181(7) 0.36447(7) 0.0235 1.0000 Uani . . . . . .
C6 C -0.39234(17) 0.37142(8) 0.37048(7) 0.0292 1.0000 Uani . . . . . .
C7 C -0.40890(17) 0.44399(8) 0.35061(7) 0.0293 1.0000 Uani . . . . . .
C8 C -0.27180(16) 0.48187(7) 0.31539(6) 0.0240 1.0000 Uani . . . . . .
C9 C -0.2843(2) 0.56037(8) 0.30213(7) 0.0313 1.0000 Uani . . . . . .
C10 C -0.1474(2) 0.59754(8) 0.27558(7) 0.0323 1.0000 Uani . . . . . .
C11 C 0.0000 0.55819(10) 0.2500 0.0257 1.0000 Uani S T . . . .
C12 C 0.0000 0.47889(9) 0.2500 0.0196 1.0000 Uani S T . . . .
C13 C -0.12052(15) 0.44189(7) 0.29654(6) 0.0190 1.0000 Uani . . . . . .
C14 C -0.08699(15) 0.36816(6) 0.33079(6) 0.0186 1.0000 Uani . . . . . .
C15 C 0.02259(17) 0.42628(7) 0.52250(7) 0.0238 1.0000 Uani . . . . . .
C16 C 0.15980(16) 0.46358(7) 0.49253(7) 0.0244 1.0000 Uani . . . . . .
C17 C 0.13623(16) 0.53735(7) 0.46968(7) 0.0240 1.0000 Uani . . . . . .
H11 H 0.189(2) 0.3578(8) 0.3228(9) 0.027(4) 1.0000 Uiso . . . . . .
H21 H 0.231(2) 0.2418(9) 0.3797(10) 0.033(4) 1.0000 Uiso . . . . . .
H31 H -0.008(2) 0.1763(10) 0.4218(10) 0.036(4) 1.0000 Uiso . . . . . .
H41 H -0.298(2) 0.2355(10) 0.4165(11) 0.040(5) 1.0000 Uiso . . . . . .
H61 H -0.484(3) 0.3450(11) 0.3950(12) 0.049(5) 1.0000 Uiso . . . . . .
H71 H -0.512(3) 0.4717(12) 0.3591(11) 0.048(5) 1.0000 Uiso . . . . . .
H91 H -0.386(2) 0.5872(10) 0.3164(10) 0.040(5) 1.0000 Uiso . . . . . .
H101 H -0.149(2) 0.6517(11) 0.2731(10) 0.039(5) 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09736(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 . C15 . 1.3374(14) yes
F2 . C16 . 1.3344(14) yes
F3 . C17 . 1.3350(14) yes
C1 . C2 . 1.3752(17) yes
C1 . C14 . 1.4137(15) yes
C1 . H11 . 0.970(16) no
C2 . C3 . 1.4058(19) yes
C2 . H21 . 0.962(17) no
C3 . C4 . 1.370(2) yes
C3 . H31 . 0.963(18) no
C4 . C5 . 1.4133(18) yes
C4 . H41 . 0.972(18) no
C5 . C6 . 1.4375(18) yes
C5 . C14 . 1.4241(15) yes
C6 . C7 . 1.346(2) yes
C6 . H61 . 0.97(2) no
C7 . C8 . 1.4330(19) yes
C7 . H71 . 0.94(2) no
C8 . C9 . 1.4266(19) yes
C8 . C13 . 1.4128(16) yes
C9 . C10 . 1.353(2) yes
C9 . H91 . 0.960(19) no
C10 . C11 . 1.4276(17) yes
C10 . H101 . 0.973(19) no
C11 . C12 . 1.422(2) yes
C12 . C13 5_555 1.4488(13) yes
C12 . C13 . 1.4488(13) yes
C13 . C14 . 1.4537(16) yes
C15 . C17 2_566 1.3744(18) yes
C15 . C16 . 1.3831(17) yes
C16 . C17 . 1.3835(18) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C14 . 121.34(11) yes
C2 . C1 . H11 . 117.5(9) no
C14 . C1 . H11 . 121.0(9) no
C1 . C2 . C3 . 120.63(12) yes
C1 . C2 . H21 . 119.7(10) no
C3 . C2 . H21 . 119.6(10) no
C2 . C3 . C4 . 119.41(12) yes
C2 . C3 . H31 . 118.2(10) no
C4 . C3 . H31 . 122.4(10) no
C3 . C4 . C5 . 121.06(12) yes
C3 . C4 . H41 . 121.7(11) no
C5 . C4 . H41 . 117.3(11) no
C4 . C5 . C6 . 120.89(11) yes
C4 . C5 . C14 . 119.65(11) yes
C6 . C5 . C14 . 119.32(12) yes
C5 . C6 . C7 . 120.41(12) yes
C5 . C6 . H61 . 116.8(12) no
C7 . C6 . H61 . 122.4(12) no
C6 . C7 . C8 . 121.42(12) yes
C6 . C7 . H71 . 121.1(12) no
C8 . C7 . H71 . 117.5(12) no
C7 . C8 . C9 . 120.11(12) yes
C7 . C8 . C13 . 119.91(12) yes
C9 . C8 . C13 . 119.94(12) yes
C8 . C9 . C10 . 120.36(13) yes
C8 . C9 . H91 . 119.2(11) no
C10 . C9 . H91 . 120.2(11) no
C9 . C10 . C11 . 120.85(13) yes
C9 . C10 . H101 . 120.1(10) no
C11 . C10 . H101 . 119.1(10) no
C10 . C11 . C10 5_555 120.78(17) yes
C10 . C11 . C12 . 119.61(9) yes
C10 5_555 C11 . C12 . 119.61(9) yes
C13 5_555 C12 . C11 . 117.25(7) yes
C13 5_555 C12 . C13 . 125.50(15) yes
C11 . C12 . C13 . 117.25(7) yes
C12 . C13 . C8 . 118.34(11) yes
C12 . C13 . C14 . 123.85(10) yes
C8 . C13 . C14 . 117.60(10) yes
C13 . C14 . C5 . 119.26(10) yes
C13 . C14 . C1 . 122.98(10) yes
C5 . C14 . C1 . 117.53(10) yes
F1 . C15 . C17 2_566 120.18(11) yes
F1 . C15 . C16 . 119.77(12) yes
C17 2_566 C15 . C16 . 120.05(11) yes
C15 . C16 . F2 . 120.05(12) yes
C15 . C16 . C17 . 119.91(11) yes
F2 . C16 . C17 . 120.04(11) yes
C16 . C17 . F3 . 119.56(12) yes
C16 . C17 . C15 2_566 120.04(11) yes
F3 . C17 . C15 2_566 120.40(12) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 03/11/16 at 09:45:58
#
#LIST     12                                                                    
FULL F(1,X'S,U'S) UNTIL C(17), H(11,X'S,U[ISO]) UNTIL LAST 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 03/11/16 at 09:45:58
#
#LIST     16                                                                    
NO 
END                                                                             
;
_chemical_name_systematic        '[6]helicene - PhF6 complex'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1514733'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.5783(6)
_cell_length_b                   20.3575(16)
_cell_length_c                   11.4292(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.178(3)
_cell_angle_gamma                90
_cell_volume                     1729.8(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C26 H12 F4 
# Dc =      1.54 Fooo =    816.00 Mu =      1.19 M =    400.37
# Found Formula = C26 H12 F4 
# Dc =      1.54 FOOO =    816.00 Mu =      1.19 M =    400.37

_chemical_formula_sum            'C26 H12 F4'
_chemical_formula_moiety         'C26 H12 F4'
_chemical_compound_source        ?
_chemical_formula_weight         400.37


_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless-yellow
_exptl_crystal_size_min          0.160
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_max          0.670

_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.119

# Sheldrick geometric approximatio 0.95 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.98
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            30795
_reflns_number_total             3977
_diffrn_reflns_av_R_equivalents  0.023
# Number of reflections without Friedels Law is 7838 
# Number of reflections with Friedels Law is 3977 
# Theoretical number of reflections is about 3981 


_diffrn_reflns_theta_min         2.001
_diffrn_reflns_theta_max         27.527
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.527
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.22
_refine_diff_density_max         0.46


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     0
_refine_ls_number_parameters     319
_oxford_refine_ls_R_factor_ref   0.0410
_refine_ls_wR_factor_ref         0.0869
_refine_ls_goodness_of_fit_ref   1.0085
_refine_ls_shift/su_max          0.0003893
_refine_ls_shift/su_mean         0.0000349


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3962
_refine_ls_R_factor_all          0.0436
_refine_ls_wR_factor_all         0.0873

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3750
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_gt          0.0869

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.78 2.30 0.579 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F1 F -0.25517(9) 0.14466(4) 0.77343(6) 0.0228 1.0000 Uani . . . . . .
F2 F -0.33962(11) 0.02358(4) 0.69944(7) 0.0296 1.0000 Uani . . . . . .
F3 F -0.26709(11) -0.02155(4) 0.49151(7) 0.0324 1.0000 Uani . . . . . .
F4 F -0.10354(11) 0.05812(4) 0.35520(6) 0.0300 1.0000 Uani . . . . . .
C1 C 0.20739(15) 0.12625(6) 0.80510(10) 0.0197 1.0000 Uani . . . . . .
C2 C 0.28377(17) 0.06470(6) 0.81505(11) 0.0255 1.0000 Uani . . . . . .
C3 C 0.26561(19) 0.02355(6) 0.91089(13) 0.0293 1.0000 Uani . . . . . .
C4 C 0.18022(18) 0.04640(7) 0.99747(12) 0.0280 1.0000 Uani . . . . . .
C5 C 0.10396(16) 0.11013(6) 0.99080(10) 0.0221 1.0000 Uani . . . . . .
C6 C 0.03336(18) 0.13632(7) 1.08802(11) 0.0287 1.0000 Uani . . . . . .
C7 C -0.01391(18) 0.20034(7) 1.08830(11) 0.0282 1.0000 Uani . . . . . .
C8 C -0.01318(15) 0.24175(6) 0.98746(10) 0.0221 1.0000 Uani . . . . . .
C9 C -0.05236(16) 0.31000(7) 0.99335(12) 0.0266 1.0000 Uani . . . . . .
C10 C -0.04064(16) 0.35010(6) 0.90078(12) 0.0261 1.0000 Uani . . . . . .
C11 C -0.01436(15) 0.32368(6) 0.79057(11) 0.0212 1.0000 Uani . . . . . .
C12 C 0.00465(16) 0.36662(6) 0.69559(13) 0.0259 1.0000 Uani . . . . . .
C13 C 0.02811(17) 0.34249(6) 0.58945(12) 0.0255 1.0000 Uani . . . . . .
C14 C 0.00529(15) 0.27413(6) 0.56474(10) 0.0197 1.0000 Uani . . . . . .
C15 C 0.01926(16) 0.25026(6) 0.44945(11) 0.0229 1.0000 Uani . . . . . .
C16 C -0.00810(16) 0.18632(6) 0.42020(10) 0.0223 1.0000 Uani . . . . . .
C17 C -0.07434(15) 0.14305(6) 0.49984(10) 0.0181 1.0000 Uani . . . . . .
C18 C -0.12865(16) 0.07929(6) 0.46273(10) 0.0210 1.0000 Uani . . . . . .
C19 C -0.21120(16) 0.03877(6) 0.52963(11) 0.0215 1.0000 Uani . . . . . .
C20 C -0.24725(15) 0.06215(6) 0.63728(11) 0.0202 1.0000 Uani . . . . . .
C21 C -0.19618(14) 0.12413(6) 0.67622(10) 0.0173 1.0000 Uani . . . . . .
C22 C -0.09766(14) 0.16576(5) 0.61399(9) 0.0155 1.0000 Uani . . . . . .
C23 C -0.03126(14) 0.23058(5) 0.65375(10) 0.0159 1.0000 Uani . . . . . .
C24 C -0.00655(13) 0.25456(6) 0.77510(10) 0.0170 1.0000 Uani . . . . . .
C25 C 0.02674(14) 0.21477(6) 0.88167(10) 0.0175 1.0000 Uani . . . . . .
C26 C 0.10879(14) 0.14996(6) 0.88938(10) 0.0176 1.0000 Uani . . . . . .
H11 H 0.2356(17) 0.1553(6) 0.7404(12) 0.010(3) 1.0000 Uiso . . . . . .
H21 H 0.352(2) 0.0492(8) 0.7586(14) 0.023(4) 1.0000 Uiso . . . . . .
H31 H 0.314(2) -0.0204(9) 0.9200(15) 0.031(4) 1.0000 Uiso . . . . . .
H41 H 0.171(2) 0.0207(8) 1.0676(16) 0.031(4) 1.0000 Uiso . . . . . .
H61 H 0.031(2) 0.1094(10) 1.1534(17) 0.040(5) 1.0000 Uiso . . . . . .
H71 H -0.049(2) 0.2201(9) 1.1570(18) 0.042(5) 1.0000 Uiso . . . . . .
H91 H -0.082(2) 0.3272(9) 1.0658(16) 0.034(4) 1.0000 Uiso . . . . . .
H101 H -0.054(2) 0.3990(8) 0.9096(14) 0.027(4) 1.0000 Uiso . . . . . .
H121 H 0.002(2) 0.4134(9) 0.7096(15) 0.028(4) 1.0000 Uiso . . . . . .
H131 H 0.048(2) 0.3708(9) 0.5264(16) 0.037(4) 1.0000 Uiso . . . . . .
H151 H 0.050(2) 0.2799(9) 0.3928(15) 0.035(4) 1.0000 Uiso . . . . . .
H161 H 0.013(2) 0.1685(8) 0.3447(15) 0.025(4) 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11870(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 . C21 . 1.3422(13) yes
F2 . C20 . 1.3431(13) yes
F3 . C19 . 1.3437(14) yes
F4 . C18 . 1.3502(13) yes
C1 . C2 . 1.3757(17) yes
C1 . C26 . 1.4136(16) yes
C1 . H11 . 1.002(13) no
C2 . C3 . 1.4066(19) yes
C2 . H21 . 0.957(15) no
C3 . C4 . 1.365(2) yes
C3 . H31 . 0.967(17) no
C4 . C5 . 1.4163(18) yes
C4 . H41 . 0.971(17) no
C5 . C6 . 1.4269(18) yes
C5 . C26 . 1.4209(16) yes
C6 . C7 . 1.352(2) yes
C6 . H61 . 0.93(2) no
C7 . C8 . 1.4288(18) yes
C7 . H71 . 0.96(2) no
C8 . C9 . 1.4252(18) yes
C8 . C25 . 1.4131(16) yes
C9 . C10 . 1.353(2) yes
C9 . H91 . 0.965(18) no
C10 . C11 . 1.4187(18) yes
C10 . H101 . 1.008(17) no
C11 . C12 . 1.4227(19) yes
C11 . C24 . 1.4207(16) yes
C12 . C13 . 1.352(2) yes
C12 . H121 . 0.966(17) no
C13 . C14 . 1.4237(17) yes
C13 . H131 . 0.956(19) no
C14 . C15 . 1.4275(17) yes
C14 . C23 . 1.4168(15) yes
C15 . C16 . 1.3499(18) yes
C15 . H151 . 0.947(18) no
C16 . C17 . 1.4260(16) yes
C16 . H161 . 0.978(16) no
C17 . C18 . 1.4023(16) yes
C17 . C22 . 1.4270(15) yes
C18 . C19 . 1.3572(17) yes
C19 . C20 . 1.3947(17) yes
C20 . C21 . 1.3686(17) yes
C21 . C22 . 1.4098(16) yes
C22 . C23 . 1.4534(15) yes
C23 . C24 . 1.4479(15) yes
C24 . C25 . 1.4437(16) yes
C25 . C26 . 1.4540(16) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C26 . 121.62(11) yes
C2 . C1 . H11 . 116.9(8) no
C26 . C1 . H11 . 121.2(8) no
C1 . C2 . C3 . 120.24(12) yes
C1 . C2 . H21 . 121.3(9) no
C3 . C2 . H21 . 118.5(9) no
C2 . C3 . C4 . 119.57(12) yes
C2 . C3 . H31 . 122.9(10) no
C4 . C3 . H31 . 117.5(10) no
C3 . C4 . C5 . 121.27(12) yes
C3 . C4 . H41 . 122.3(10) no
C5 . C4 . H41 . 116.4(10) no
C4 . C5 . C6 . 120.74(12) yes
C4 . C5 . C26 . 119.47(11) yes
C6 . C5 . C26 . 119.66(11) yes
C5 . C6 . C7 . 120.11(12) yes
C5 . C6 . H61 . 118.2(12) no
C7 . C6 . H61 . 121.4(12) no
C6 . C7 . C8 . 121.64(12) yes
C6 . C7 . H71 . 121.3(11) no
C8 . C7 . H71 . 117.0(11) no
C7 . C8 . C9 . 120.25(11) yes
C7 . C8 . C25 . 119.72(12) yes
C9 . C8 . C25 . 120.03(12) yes
C8 . C9 . C10 . 120.36(12) yes
C8 . C9 . H91 . 118.7(11) no
C10 . C9 . H91 . 120.9(11) no
C9 . C10 . C11 . 120.50(12) yes
C9 . C10 . H101 . 119.6(9) no
C11 . C10 . H101 . 119.9(9) no
C10 . C11 . C12 . 119.80(12) yes
C10 . C11 . C24 . 120.16(12) yes
C12 . C11 . C24 . 120.05(11) yes
C11 . C12 . C13 . 120.78(11) yes
C11 . C12 . H121 . 118.0(10) no
C13 . C12 . H121 . 121.2(10) no
C12 . C13 . C14 . 120.06(12) yes
C12 . C13 . H131 . 121.6(11) no
C14 . C13 . H131 . 118.0(11) no
C13 . C14 . C15 . 119.20(11) yes
C13 . C14 . C23 . 120.16(11) yes
C15 . C14 . C23 . 120.63(11) yes
C14 . C15 . C16 . 121.44(11) yes
C14 . C15 . H151 . 119.1(11) no
C16 . C15 . H151 . 119.4(11) no
C15 . C16 . C17 . 119.59(11) yes
C15 . C16 . H161 . 122.2(9) no
C17 . C16 . H161 . 118.2(9) no
C16 . C17 . C18 . 119.85(11) yes
C16 . C17 . C22 . 120.32(11) yes
C18 . C17 . C22 . 119.68(10) yes
C17 . C18 . F4 . 119.07(10) yes
C17 . C18 . C19 . 122.17(11) yes
F4 . C18 . C19 . 118.72(11) yes
F3 . C19 . C18 . 121.56(11) yes
F3 . C19 . C20 . 119.64(11) yes
C18 . C19 . C20 . 118.70(11) yes
C19 . C20 . F2 . 118.58(11) yes
C19 . C20 . C21 . 120.66(11) yes
F2 . C20 . C21 . 120.69(11) yes
F1 . C21 . C20 . 115.96(10) yes
F1 . C21 . C22 . 121.63(10) yes
C20 . C21 . C22 . 122.29(10) yes
C17 . C22 . C21 . 115.98(10) yes
C17 . C22 . C23 . 118.90(10) yes
C21 . C22 . C23 . 124.97(10) yes
C22 . C23 . C14 . 116.60(10) yes
C22 . C23 . C24 . 125.34(10) yes
C14 . C23 . C24 . 118.02(10) yes
C23 . C24 . C11 . 116.90(10) yes
C23 . C24 . C25 . 126.01(10) yes
C11 . C24 . C25 . 117.08(10) yes
C24 . C25 . C8 . 118.20(11) yes
C24 . C25 . C26 . 124.26(10) yes
C8 . C25 . C26 . 117.44(10) yes
C25 . C26 . C5 . 119.27(10) yes
C25 . C26 . C1 . 123.02(10) yes
C5 . C26 . C1 . 117.49(11) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 06/09/16 at 16:25:58
#
#LIST     12                                                                    
FULL F(1,X'S,U'S) UNTIL C(26), H(11,X'S,U[ISO]) UNTIL LAST 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 06/09/16 at 16:25:58
#
#LIST     16                                                                    
NO 
END                                                                             
;
_chemical_name_systematic        tetrafluoro[6]helicene
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1514732'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.3058(2)
_cell_length_b                   12.9470(5)
_cell_length_c                   17.4452(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1650.11(10)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C26 H16 
# Dc =      1.32 Fooo =    688.00 Mu =      0.75 M =    328.41
# Found Formula = C26 H16 
# Dc =      1.32 FOOO =    688.00 Mu =      0.75 M =    328.41

_chemical_formula_sum            'C26 H16'
_chemical_formula_moiety         'C26 H16'
_chemical_compound_source        ?
_chemical_formula_weight         328.41


_cell_measurement_reflns_used    8265
_cell_measurement_theta_min      2
_cell_measurement_theta_max      28
_cell_measurement_temperature    100

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.206
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_max          0.736

_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.075

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.98
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            8265
_reflns_number_total             2179
_diffrn_reflns_av_R_equivalents  0.018
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2179 
# Theoretical number of reflections is about 3790 


_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         27.498
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        27.498
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.20
_refine_diff_density_max         0.24


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         2031
_refine_ls_number_restraints     0
_refine_ls_number_parameters     299
_oxford_refine_ls_R_factor_ref   0.0331
_refine_ls_wR_factor_ref         0.0810
_refine_ls_goodness_of_fit_ref   0.9382
_refine_ls_shift/su_max          0.0002314
_refine_ls_shift/su_mean         0.0000321


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2167
_refine_ls_R_factor_all          0.0368
_refine_ls_wR_factor_all         0.0825

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2031
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_gt          0.0810

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.25 4.40 1.29 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.6879(2) 0.37147(12) 0.40596(8) 0.0183 1.0000 Uani . . . . . .
C2 C 0.7157(2) 0.26853(13) 0.42239(9) 0.0212 1.0000 Uani . . . . . .
C3 C 0.5670(3) 0.19982(13) 0.42600(10) 0.0256 1.0000 Uani . . . . . .
C4 C 0.3945(2) 0.23470(13) 0.40990(10) 0.0260 1.0000 Uani . . . . . .
C5 C 0.3631(2) 0.33903(13) 0.39025(9) 0.0224 1.0000 Uani . . . . . .
C6 C 0.1861(2) 0.37217(16) 0.36452(11) 0.0295 1.0000 Uani . . . . . .
C7 C 0.1653(2) 0.46563(18) 0.33200(10) 0.0313 1.0000 Uani . . . . . .
C8 C 0.3123(2) 0.53871(14) 0.32972(9) 0.0258 1.0000 Uani . . . . . .
C9 C 0.2959(3) 0.63155(16) 0.28598(9) 0.0312 1.0000 Uani . . . . . .
C10 C 0.4401(3) 0.69587(15) 0.27879(9) 0.0324 1.0000 Uani . . . . . .
C11 C 0.6013(3) 0.68125(13) 0.32321(9) 0.0262 1.0000 Uani . . . . . .
C12 C 0.7547(3) 0.74819(14) 0.31492(11) 0.0318 1.0000 Uani . . . . . .
C13 C 0.9058(3) 0.73592(13) 0.35870(12) 0.0326 1.0000 Uani . . . . . .
C14 C 0.9036(3) 0.66732(12) 0.42275(10) 0.0256 1.0000 Uani . . . . . .
C15 C 1.0550(3) 0.66517(14) 0.47510(12) 0.0304 1.0000 Uani . . . . . .
C16 C 1.0438(2) 0.61366(15) 0.54214(12) 0.0310 1.0000 Uani . . . . . .
C17 C 0.8748(2) 0.56671(13) 0.56544(10) 0.0232 1.0000 Uani . . . . . .
C18 C 0.8542(3) 0.52922(15) 0.64126(11) 0.0286 1.0000 Uani . . . . . .
C19 C 0.6904(3) 0.49151(14) 0.66646(9) 0.0286 1.0000 Uani . . . . . .
C20 C 0.5386(3) 0.49122(13) 0.61675(9) 0.0232 1.0000 Uani . . . . . .
C21 C 0.5557(2) 0.52563(12) 0.54228(9) 0.0192 1.0000 Uani . . . . . .
C22 C 0.7249(2) 0.56246(11) 0.51348(9) 0.0180 1.0000 Uani . . . . . .
C23 C 0.7475(2) 0.60543(11) 0.43698(9) 0.0193 1.0000 Uani . . . . . .
C24 C 0.6095(2) 0.59928(11) 0.37728(8) 0.0190 1.0000 Uani . . . . . .
C25 C 0.4772(2) 0.51721(13) 0.36857(9) 0.0197 1.0000 Uani . . . . . .
C26 C 0.5111(2) 0.41068(12) 0.39053(8) 0.0176 1.0000 Uani . . . . . .
H11 H 0.794(3) 0.4175(16) 0.4021(11) 0.016(4) 1.0000 Uiso . . . . . .
H21 H 0.842(3) 0.2385(18) 0.4309(13) 0.027(5) 1.0000 Uiso . . . . . .
H31 H 0.584(4) 0.130(2) 0.4396(15) 0.041(7) 1.0000 Uiso . . . . . .
H41 H 0.296(4) 0.190(2) 0.4116(14) 0.042(7) 1.0000 Uiso . . . . . .
H61 H 0.088(4) 0.319(2) 0.3657(16) 0.046(7) 1.0000 Uiso . . . . . .
H71 H 0.048(4) 0.486(2) 0.3068(15) 0.040(7) 1.0000 Uiso . . . . . .
H91 H 0.176(4) 0.646(2) 0.2598(14) 0.036(6) 1.0000 Uiso . . . . . .
H101 H 0.434(3) 0.759(2) 0.2460(14) 0.034(6) 1.0000 Uiso . . . . . .
H121 H 0.748(4) 0.803(2) 0.2737(14) 0.037(6) 1.0000 Uiso . . . . . .
H131 H 1.012(3) 0.7758(18) 0.3530(12) 0.026(5) 1.0000 Uiso . . . . . .
H151 H 1.166(3) 0.6992(19) 0.4609(14) 0.033(6) 1.0000 Uiso . . . . . .
H161 H 1.152(4) 0.614(2) 0.5789(18) 0.055(8) 1.0000 Uiso . . . . . .
H181 H 0.972(3) 0.535(2) 0.6750(14) 0.035(6) 1.0000 Uiso . . . . . .
H191 H 0.674(3) 0.464(2) 0.7199(14) 0.036(6) 1.0000 Uiso . . . . . .
H201 H 0.419(3) 0.4642(15) 0.6322(11) 0.014(4) 1.0000 Uiso . . . . . .
H211 H 0.448(3) 0.5261(19) 0.5099(13) 0.027(5) 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2205(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.378(2) yes
C1 . C26 . 1.414(2) yes
C1 . H11 . 0.98(2) no
C2 . C3 . 1.406(2) yes
C2 . H21 . 1.01(2) no
C3 . C4 . 1.368(3) yes
C3 . H31 . 0.94(3) no
C4 . C5 . 1.412(2) yes
C4 . H41 . 0.93(3) no
C5 . C6 . 1.435(2) yes
C5 . C26 . 1.425(2) yes
C6 . C7 . 1.345(3) yes
C6 . H61 . 0.99(3) no
C7 . C8 . 1.432(3) yes
C7 . H71 . 1.00(3) no
C8 . C9 . 1.429(3) yes
C8 . C25 . 1.410(2) yes
C9 . C10 . 1.348(3) yes
C9 . H91 . 1.00(3) no
C10 . C11 . 1.423(3) yes
C10 . H101 . 0.99(3) no
C11 . C12 . 1.424(3) yes
C11 . C24 . 1.421(2) yes
C12 . C13 . 1.352(3) yes
C12 . H121 . 1.01(3) no
C13 . C14 . 1.427(3) yes
C13 . H131 . 0.94(2) no
C14 . C15 . 1.435(3) yes
C14 . C23 . 1.416(2) yes
C15 . C16 . 1.349(3) yes
C15 . H151 . 0.96(3) no
C16 . C17 . 1.435(2) yes
C16 . H161 . 1.02(3) no
C17 . C18 . 1.417(3) yes
C17 . C22 . 1.423(2) yes
C18 . C19 . 1.365(3) yes
C18 . H181 . 1.05(2) no
C19 . C20 . 1.408(3) yes
C19 . H191 . 1.01(3) no
C20 . C21 . 1.379(2) yes
C20 . H201 . 0.98(2) no
C21 . C22 . 1.417(2) yes
C21 . H211 . 0.97(2) no
C22 . C23 . 1.455(2) yes
C23 . C24 . 1.451(2) yes
C24 . C25 . 1.445(2) yes
C25 . C26 . 1.453(2) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C26 . 121.42(15) yes
C2 . C1 . H11 . 119.0(12) no
C26 . C1 . H11 . 119.5(12) no
C1 . C2 . C3 . 120.50(16) yes
C1 . C2 . H21 . 122.3(13) no
C3 . C2 . H21 . 117.2(13) no
C2 . C3 . C4 . 119.60(16) yes
C2 . C3 . H31 . 120.9(17) no
C4 . C3 . H31 . 119.5(17) no
C3 . C4 . C5 . 121.03(15) yes
C3 . C4 . H41 . 120.4(17) no
C5 . C4 . H41 . 118.6(17) no
C4 . C5 . C6 . 120.57(16) yes
C4 . C5 . C26 . 119.90(15) yes
C6 . C5 . C26 . 119.38(16) yes
C5 . C6 . C7 . 120.19(17) yes
C5 . C6 . H61 . 116.1(16) no
C7 . C6 . H61 . 123.1(16) no
C6 . C7 . C8 . 121.43(16) yes
C6 . C7 . H71 . 121.4(16) no
C8 . C7 . H71 . 117.1(16) no
C7 . C8 . C9 . 120.54(17) yes
C7 . C8 . C25 . 119.80(16) yes
C9 . C8 . C25 . 119.62(18) yes
C8 . C9 . C10 . 120.27(18) yes
C8 . C9 . H91 . 118.1(15) no
C10 . C9 . H91 . 121.6(15) no
C9 . C10 . C11 . 120.92(16) yes
C9 . C10 . H101 . 121.4(14) no
C11 . C10 . H101 . 117.5(14) no
C10 . C11 . C12 . 121.02(16) yes
C10 . C11 . C24 . 119.72(17) yes
C12 . C11 . C24 . 119.26(17) yes
C11 . C12 . C13 . 120.91(16) yes
C11 . C12 . H121 . 117.5(15) no
C13 . C12 . H121 . 121.5(15) no
C12 . C13 . C14 . 120.43(17) yes
C12 . C13 . H131 . 123.4(14) no
C14 . C13 . H131 . 115.9(14) no
C13 . C14 . C15 . 120.11(17) yes
C13 . C14 . C23 . 119.89(17) yes
C15 . C14 . C23 . 119.91(16) yes
C14 . C15 . C16 . 120.96(16) yes
C14 . C15 . H151 . 118.8(14) no
C16 . C15 . H151 . 120.2(14) no
C15 . C16 . C17 . 120.51(16) yes
C15 . C16 . H161 . 119.7(17) no
C17 . C16 . H161 . 119.5(17) no
C16 . C17 . C18 . 120.08(15) yes
C16 . C17 . C22 . 119.87(16) yes
C18 . C17 . C22 . 119.97(16) yes
C17 . C18 . C19 . 121.09(15) yes
C17 . C18 . H181 . 114.4(13) no
C19 . C18 . H181 . 124.5(13) no
C18 . C19 . C20 . 119.55(15) yes
C18 . C19 . H191 . 122.1(15) no
C20 . C19 . H191 . 118.3(15) no
C19 . C20 . C21 . 120.53(17) yes
C19 . C20 . H201 . 122.3(11) no
C21 . C20 . H201 . 117.1(11) no
C20 . C21 . C22 . 121.45(15) yes
C20 . C21 . H211 . 118.5(13) no
C22 . C21 . H211 . 120.0(13) no
C17 . C22 . C21 . 117.30(14) yes
C17 . C22 . C23 . 118.85(14) yes
C21 . C22 . C23 . 123.54(14) yes
C22 . C23 . C14 . 117.92(15) yes
C22 . C23 . C24 . 123.96(14) yes
C14 . C23 . C24 . 117.68(14) yes
C23 . C24 . C11 . 117.68(15) yes
C23 . C24 . C25 . 125.49(13) yes
C11 . C24 . C25 . 116.82(15) yes
C24 . C25 . C8 . 118.50(15) yes
C24 . C25 . C26 . 123.79(14) yes
C8 . C25 . C26 . 117.39(15) yes
C25 . C26 . C5 . 119.18(14) yes
C25 . C26 . C1 . 123.18(14) yes
C5 . C26 . C1 . 117.41(14) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C21 . H211 . C25 . 120.5(17) 0.972 2.477 3.086(2) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 07/09/16 at 12:30:56
#
#LIST     12                                                                    
FULL C(1,X'S,U'S) UNTIL C(26), H(11,X'S,U[ISO]) UNTIL LAST 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 07/09/16 at 12:30:56
#
#LIST     16                                                                    
NO 
END                                                                             
;
_chemical_name_systematic        '[6]helicene'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1514735'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.3417(3)
_cell_length_b                   13.1529(4)
_cell_length_c                   17.5885(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1698.43(10)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C26 H16 
# Dc =      1.28 Fooo =    688.00 Mu =      0.73 M =    328.41
# Found Formula = C26 H16 
# Dc =      1.28 FOOO =    688.00 Mu =      0.73 M =    328.41

_chemical_formula_sum            'C26 H16'
_chemical_formula_moiety         'C26 H16'
_chemical_compound_source        ?
_chemical_formula_weight         328.41


_cell_measurement_reflns_used    3974
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    300

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.220
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_max          0.560

_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.073

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      300
_diffrn_reflns_number            9844
_reflns_number_total             1935
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 3341 
# Number of reflections with Friedels Law is 1935 
# Theoretical number of reflections is about 1674 


_diffrn_reflns_theta_min         1.933
_diffrn_reflns_theta_max         26.025
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        26.025
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.17
_refine_diff_density_max         0.11


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     0
_refine_ls_number_parameters     299
_oxford_refine_ls_R_factor_ref   0.0392
_refine_ls_wR_factor_ref         0.0800
_refine_ls_goodness_of_fit_ref   0.9820
_refine_ls_shift/su_max          0.0001794
_refine_ls_shift/su_mean         0.0000219


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1923
_refine_ls_R_factor_all          0.0508
_refine_ls_wR_factor_all         0.1126

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1631
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_gt          0.0800

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.15P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.6908(3) 0.37569(17) 0.40610(12) 0.0556 1.0000 Uani . . . . . .
C2 C 0.7166(4) 0.27475(19) 0.42226(14) 0.0676 1.0000 Uani . . . . . .
C3 C 0.5696(6) 0.2081(2) 0.42457(16) 0.0825 1.0000 Uani . . . . . .
C4 C 0.4011(5) 0.2429(2) 0.40816(17) 0.0859 1.0000 Uani . . . . . .
C5 C 0.3703(4) 0.3452(2) 0.38819(14) 0.0707 1.0000 Uani . . . . . .
C6 C 0.1973(4) 0.3785(4) 0.3611(2) 0.0931 1.0000 Uani . . . . . .
C7 C 0.1778(4) 0.4698(4) 0.33029(19) 0.0949 1.0000 Uani . . . . . .
C8 C 0.3233(4) 0.5425(3) 0.32934(14) 0.0784 1.0000 Uani . . . . . .
C9 C 0.3087(6) 0.6341(3) 0.28773(17) 0.0993 1.0000 Uani . . . . . .
C10 C 0.4523(7) 0.6964(3) 0.28229(17) 0.1016 1.0000 Uani . . . . . .
C11 C 0.6121(5) 0.6818(2) 0.32657(15) 0.0813 1.0000 Uani . . . . . .
C12 C 0.7641(8) 0.7469(2) 0.3194(2) 0.1026 1.0000 Uani . . . . . .
C13 C 0.9119(7) 0.7345(2) 0.3631(3) 0.1020 1.0000 Uani . . . . . .
C14 C 0.9099(4) 0.66596(18) 0.42579(17) 0.0762 1.0000 Uani . . . . . .
C15 C 1.0566(5) 0.6626(3) 0.4770(3) 0.0957 1.0000 Uani . . . . . .
C16 C 1.0462(4) 0.6114(3) 0.5427(3) 0.0941 1.0000 Uani . . . . . .
C17 C 0.8787(4) 0.56393(19) 0.56562(16) 0.0706 1.0000 Uani . . . . . .
C18 C 0.8549(5) 0.5246(3) 0.63976(19) 0.0864 1.0000 Uani . . . . . .
C19 C 0.6939(6) 0.4885(3) 0.66342(18) 0.0878 1.0000 Uani . . . . . .
C20 C 0.5436(5) 0.48943(19) 0.61436(13) 0.0690 1.0000 Uani . . . . . .
C21 C 0.5621(3) 0.52503(16) 0.54153(12) 0.0555 1.0000 Uani . . . . . .
C22 C 0.7308(3) 0.56140(15) 0.51392(13) 0.0536 1.0000 Uani . . . . . .
C23 C 0.7539(3) 0.60545(15) 0.43845(13) 0.0565 1.0000 Uani . . . . . .
C24 C 0.6184(3) 0.60030(16) 0.37916(12) 0.0595 1.0000 Uani . . . . . .
C25 C 0.4865(3) 0.52051(18) 0.36889(12) 0.0587 1.0000 Uani . . . . . .
C26 C 0.5172(3) 0.41508(17) 0.38997(12) 0.0545 1.0000 Uani . . . . . .
H11 H 0.797(3) 0.4196(17) 0.4049(12) 0.059(6) 1.0000 Uiso . . . . . .
H21 H 0.843(4) 0.254(2) 0.4289(17) 0.091(9) 1.0000 Uiso . . . . . .
H31 H 0.588(4) 0.137(2) 0.4393(17) 0.097(9) 1.0000 Uiso . . . . . .
H41 H 0.300(5) 0.196(3) 0.407(2) 0.131(12) 1.0000 Uiso . . . . . .
H61 H 0.091(5) 0.326(3) 0.3637(18) 0.109(10) 1.0000 Uiso . . . . . .
H71 H 0.066(5) 0.493(2) 0.3047(17) 0.104(10) 1.0000 Uiso . . . . . .
H91 H 0.177(6) 0.652(3) 0.259(2) 0.137(13) 1.0000 Uiso . . . . . .
H101 H 0.445(5) 0.755(3) 0.251(2) 0.116(11) 1.0000 Uiso . . . . . .
H121 H 0.745(5) 0.803(3) 0.277(2) 0.118(11) 1.0000 Uiso . . . . . .
H131 H 1.011(5) 0.774(3) 0.3554(18) 0.098(10) 1.0000 Uiso . . . . . .
H151 H 1.176(5) 0.700(3) 0.4632(18) 0.109(10) 1.0000 Uiso . . . . . .
H161 H 1.149(5) 0.610(3) 0.576(2) 0.110(11) 1.0000 Uiso . . . . . .
H181 H 0.969(5) 0.527(3) 0.6710(19) 0.109(10) 1.0000 Uiso . . . . . .
H191 H 0.676(4) 0.461(3) 0.715(2) 0.115(11) 1.0000 Uiso . . . . . .
H201 H 0.425(4) 0.4607(19) 0.6335(15) 0.075(7) 1.0000 Uiso . . . . . .
H211 H 0.458(3) 0.5262(14) 0.5079(11) 0.040(5) 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2467(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.371(3) yes
C1 . C26 . 1.405(3) yes
C1 . H11 . 0.97(2) no
C2 . C3 . 1.391(4) yes
C2 . H21 . 0.98(3) no
C3 . C4 . 1.350(5) yes
C3 . H31 . 0.97(3) no
C4 . C5 . 1.408(4) yes
C4 . H41 . 0.97(4) no
C5 . C6 . 1.426(5) yes
C5 . C26 . 1.418(3) yes
C6 . C7 . 1.326(6) yes
C6 . H61 . 1.04(4) no
C7 . C8 . 1.434(5) yes
C7 . H71 . 0.98(3) no
C8 . C9 . 1.414(5) yes
C8 . C25 . 1.415(3) yes
C9 . C10 . 1.339(5) yes
C9 . H91 . 1.11(4) no
C10 . C11 . 1.421(5) yes
C10 . H101 . 0.96(4) no
C11 . C12 . 1.412(5) yes
C11 . C24 . 1.417(3) yes
C12 . C13 . 1.340(6) yes
C12 . H121 . 1.06(4) no
C13 . C14 . 1.424(5) yes
C13 . H131 . 0.91(4) no
C14 . C15 . 1.405(5) yes
C14 . C23 . 1.412(3) yes
C15 . C16 . 1.340(5) yes
C15 . H151 . 1.03(3) no
C16 . C17 . 1.437(4) yes
C16 . H161 . 0.96(4) no
C17 . C18 . 1.414(5) yes
C17 . C22 . 1.417(3) yes
C18 . C19 . 1.340(5) yes
C18 . H181 . 1.01(3) no
C19 . C20 . 1.401(5) yes
C19 . H191 . 0.99(4) no
C20 . C21 . 1.371(3) yes
C20 . H201 . 1.01(3) no
C21 . C22 . 1.414(3) yes
C21 . H211 . 0.967(19) no
C22 . C23 . 1.458(3) yes
C23 . C24 . 1.443(3) yes
C24 . C25 . 1.439(3) yes
C25 . C26 . 1.453(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C26 . 121.6(2) yes
C2 . C1 . H11 . 118.0(12) no
C26 . C1 . H11 . 120.3(12) no
C1 . C2 . C3 . 120.6(3) yes
C1 . C2 . H21 . 115.5(18) no
C3 . C2 . H21 . 123.8(18) no
C2 . C3 . C4 . 119.4(3) yes
C2 . C3 . H31 . 120.2(19) no
C4 . C3 . H31 . 120.4(19) no
C3 . C4 . C5 . 121.7(3) yes
C3 . C4 . H41 . 120(2) no
C5 . C4 . H41 . 119(2) no
C4 . C5 . C6 . 121.3(3) yes
C4 . C5 . C26 . 119.4(3) yes
C6 . C5 . C26 . 119.1(3) yes
C5 . C6 . C7 . 120.8(3) yes
C5 . C6 . H61 . 116.9(19) no
C7 . C6 . H61 . 122.3(19) no
C6 . C7 . C8 . 121.9(3) yes
C6 . C7 . H71 . 123.9(19) no
C8 . C7 . H71 . 114.1(19) no
C7 . C8 . C9 . 121.2(3) yes
C7 . C8 . C25 . 119.2(3) yes
C9 . C8 . C25 . 119.6(3) yes
C8 . C9 . C10 . 119.9(3) yes
C8 . C9 . H91 . 118(2) no
C10 . C9 . H91 . 122(2) no
C9 . C10 . C11 . 121.9(3) yes
C9 . C10 . H101 . 120(2) no
C11 . C10 . H101 . 118(2) no
C10 . C11 . C12 . 121.5(3) yes
C10 . C11 . C24 . 119.2(3) yes
C12 . C11 . C24 . 119.4(3) yes
C11 . C12 . C13 . 121.1(3) yes
C11 . C12 . H121 . 112(2) no
C13 . C12 . H121 . 126(2) no
C12 . C13 . C14 . 120.8(4) yes
C12 . C13 . H131 . 120(2) no
C14 . C13 . H131 . 119(2) no
C13 . C14 . C15 . 120.6(4) yes
C13 . C14 . C23 . 119.1(4) yes
C15 . C14 . C23 . 120.2(3) yes
C14 . C15 . C16 . 121.7(3) yes
C14 . C15 . H151 . 118.9(18) no
C16 . C15 . H151 . 119.4(18) no
C15 . C16 . C17 . 120.6(3) yes
C15 . C16 . H161 . 119.7(20) no
C17 . C16 . H161 . 120(2) no
C16 . C17 . C18 . 121.6(3) yes
C16 . C17 . C22 . 119.1(3) yes
C18 . C17 . C22 . 119.2(3) yes
C17 . C18 . C19 . 121.7(3) yes
C17 . C18 . H181 . 112.8(19) no
C19 . C18 . H181 . 125.5(19) no
C18 . C19 . C20 . 120.0(3) yes
C18 . C19 . H191 . 122.3(20) no
C20 . C19 . H191 . 117.7(20) no
C19 . C20 . C21 . 120.0(3) yes
C19 . C20 . H201 . 118.1(14) no
C21 . C20 . H201 . 121.8(15) no
C20 . C21 . C22 . 121.6(2) yes
C20 . C21 . H211 . 120.0(11) no
C22 . C21 . H211 . 118.5(11) no
C17 . C22 . C21 . 117.3(2) yes
C17 . C22 . C23 . 119.1(2) yes
C21 . C22 . C23 . 123.3(2) yes
C22 . C23 . C14 . 117.5(2) yes
C22 . C23 . C24 . 124.0(2) yes
C14 . C23 . C24 . 118.1(2) yes
C23 . C24 . C11 . 117.3(2) yes
C23 . C24 . C25 . 126.06(19) yes
C11 . C24 . C25 . 116.6(2) yes
C24 . C25 . C8 . 118.8(2) yes
C24 . C25 . C26 . 124.0(2) yes
C8 . C25 . C26 . 116.9(2) yes
C25 . C26 . C5 . 119.7(2) yes
C25 . C26 . C1 . 123.0(2) yes
C5 . C26 . C1 . 117.1(2) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 07/09/16 at 12:41:33
#
#LIST     12                                                                    
FULL C(1,X'S,U'S) UNTIL C(26), H(11,X'S,U[ISO]) UNTIL LAST 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 07/09/16 at 12:41:33
#
#LIST     16                                                                    
NO 
END                                                                             
;
_chemical_name_systematic        '[6]helicene'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1514734'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.3280(3)
_cell_length_b                   13.0400(6)
_cell_length_c                   17.4490(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1667.38(11)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C26 H16 
# Dc =      1.31 Fooo =    688.00 Mu =      0.74 M =    328.41
# Found Formula = C26 H16 
# Dc =      1.31 FOOO =    688.00 Mu =      0.74 M =    328.41

_chemical_formula_sum            'C26 H16'
_chemical_formula_moiety         'C26 H16'
_chemical_compound_source        ?
_chemical_formula_weight         328.41


_cell_measurement_reflns_used    2186
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.074

# Sheldrick geometric approximatio 0.99 0.99 
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            3826
_reflns_number_total             2204
_diffrn_reflns_av_R_equivalents  0.010
# Number of reflections without Friedels Law is 2204 
# Number of reflections with Friedels Law is 0 
# Theoretical number of reflections is about 1910 


_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         27.481
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        27.481
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.13
_refine_diff_density_max         0.15


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         1682
_refine_ls_number_restraints     0
_refine_ls_number_parameters     299
_oxford_refine_ls_R_factor_ref   0.0345
_refine_ls_wR_factor_ref         0.0795
_refine_ls_goodness_of_fit_ref   1.0363
_refine_ls_shift/su_max          0.0001499
_refine_ls_shift/su_mean         0.0000157


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2192
_refine_ls_R_factor_all          0.0494
_refine_ls_wR_factor_all         0.0936

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1682
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_gt          0.0795

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 8.84 11.8 4.45 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.5578(3) 0.47487(18) -0.04239(13) 0.0355 1.0000 Uani . . . . . .
C2 C 0.5401(4) 0.50999(19) -0.11638(13) 0.0430 1.0000 Uani . . . . . .
C3 C 0.6919(5) 0.5108(2) -0.16583(15) 0.0515 1.0000 Uani . . . . . .
C4 C 0.8549(4) 0.4741(2) -0.14083(16) 0.0518 1.0000 Uani . . . . . .
C5 C 0.8762(3) 0.43592(19) -0.06593(15) 0.0440 1.0000 Uani . . . . . .
C6 C 1.0450(4) 0.3887(3) -0.0426(2) 0.0595 1.0000 Uani . . . . . .
C7 C 1.0544(4) 0.3358(2) 0.0237(2) 0.0575 1.0000 Uani . . . . . .
C8 C 0.9054(4) 0.33282(19) 0.07571(16) 0.0469 1.0000 Uani . . . . . .
C9 C 0.9070(5) 0.2637(2) 0.1393(2) 0.0597 1.0000 Uani . . . . . .
C10 C 0.7575(6) 0.2519(2) 0.18304(18) 0.0605 1.0000 Uani . . . . . .
C11 C 0.6053(4) 0.3180(2) 0.17528(14) 0.0496 1.0000 Uani . . . . . .
C12 C 0.4434(5) 0.3030(3) 0.22007(14) 0.0605 1.0000 Uani . . . . . .
C13 C 0.3002(5) 0.3665(3) 0.21352(15) 0.0592 1.0000 Uani . . . . . .
C14 C 0.3155(4) 0.4589(2) 0.17058(14) 0.0487 1.0000 Uani . . . . . .
C15 C 0.1693(4) 0.5319(3) 0.16908(16) 0.0578 1.0000 Uani . . . . . .
C16 C 0.1894(4) 0.6247(3) 0.13636(18) 0.0549 1.0000 Uani . . . . . .
C17 C 0.3646(3) 0.6573(2) 0.11046(13) 0.0428 1.0000 Uani . . . . . .
C18 C 0.3950(4) 0.7606(2) 0.09073(16) 0.0497 1.0000 Uani . . . . . .
C19 C 0.5666(4) 0.7958(2) 0.07469(15) 0.0469 1.0000 Uani . . . . . .
C20 C 0.7148(4) 0.72816(19) 0.07822(14) 0.0408 1.0000 Uani . . . . . .
C21 C 0.6884(3) 0.62606(17) 0.09465(12) 0.0344 1.0000 Uani . . . . . .
C22 C 0.5122(3) 0.58674(18) 0.10984(12) 0.0350 1.0000 Uani . . . . . .
C23 C 0.4798(3) 0.48055(19) 0.13146(12) 0.0372 1.0000 Uani . . . . . .
C24 C 0.6128(3) 0.39968(17) 0.12187(12) 0.0375 1.0000 Uani . . . . . .
C25 C 0.7501(3) 0.39452(16) 0.06232(13) 0.0360 1.0000 Uani . . . . . .
C26 C 0.7270(3) 0.43845(17) -0.01410(13) 0.0344 1.0000 Uani . . . . . .
H11 H 0.453(4) 0.469(2) -0.0105(14) 0.039(7) 1.0000 Uiso . . . . . .
H21 H 0.419(4) 0.535(2) -0.1355(15) 0.040(7) 1.0000 Uiso . . . . . .
H31 H 0.673(5) 0.542(3) -0.2174(19) 0.067(10) 1.0000 Uiso . . . . . .
H41 H 0.969(5) 0.473(3) -0.1742(19) 0.076(11) 1.0000 Uiso . . . . . .
H61 H 1.152(5) 0.390(3) -0.080(2) 0.084(12) 1.0000 Uiso . . . . . .
H71 H 1.172(5) 0.297(3) 0.0397(19) 0.068(10) 1.0000 Uiso . . . . . .
H91 H 1.018(5) 0.225(2) 0.1450(17) 0.055(9) 1.0000 Uiso . . . . . .
H101 H 0.748(5) 0.197(3) 0.2240(19) 0.072(10) 1.0000 Uiso . . . . . .
H121 H 0.442(5) 0.239(3) 0.2551(19) 0.068(10) 1.0000 Uiso . . . . . .
H131 H 0.173(5) 0.352(3) 0.2420(19) 0.074(11) 1.0000 Uiso . . . . . .
H151 H 0.053(5) 0.508(3) 0.1919(18) 0.069(10) 1.0000 Uiso . . . . . .
H161 H 0.082(5) 0.681(2) 0.1335(17) 0.059(8) 1.0000 Uiso . . . . . .
H181 H 0.291(5) 0.810(3) 0.0918(19) 0.077(11) 1.0000 Uiso . . . . . .
H191 H 0.589(4) 0.870(2) 0.0623(18) 0.062(9) 1.0000 Uiso . . . . . .
H201 H 0.842(4) 0.755(2) 0.0712(16) 0.045(7) 1.0000 Uiso . . . . . .
H211 H 0.797(3) 0.5818(19) 0.0975(14) 0.034(6) 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.5907(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.376(3) yes
C1 . C26 . 1.417(3) yes
C1 . H11 . 0.95(3) no
C2 . C3 . 1.408(4) yes
C2 . H21 . 1.00(3) no
C3 . C4 . 1.359(4) yes
C3 . H31 . 1.00(3) no
C4 . C5 . 1.407(4) yes
C4 . H41 . 1.02(4) no
C5 . C6 . 1.441(4) yes
C5 . C26 . 1.419(3) yes
C6 . C7 . 1.349(5) yes
C6 . H61 . 1.02(4) no
C7 . C8 . 1.420(4) yes
C7 . H71 . 1.03(3) no
C8 . C9 . 1.430(4) yes
C8 . C25 . 1.413(3) yes
C9 . C10 . 1.344(5) yes
C9 . H91 . 0.96(3) no
C10 . C11 . 1.416(5) yes
C10 . H101 . 1.01(3) no
C11 . C12 . 1.434(5) yes
C11 . C24 . 1.416(3) yes
C12 . C13 . 1.341(5) yes
C12 . H121 . 1.03(3) no
C13 . C14 . 1.423(4) yes
C13 . H131 . 1.07(4) no
C14 . C15 . 1.434(4) yes
C14 . C23 . 1.412(3) yes
C15 . C16 . 1.345(5) yes
C15 . H151 . 0.99(4) no
C16 . C17 . 1.427(4) yes
C16 . H161 . 1.08(3) no
C17 . C18 . 1.407(4) yes
C17 . C22 . 1.420(3) yes
C18 . C19 . 1.368(4) yes
C18 . H181 . 1.00(4) no
C19 . C20 . 1.400(4) yes
C19 . H191 . 1.01(3) no
C20 . C21 . 1.376(3) yes
C20 . H201 . 1.01(3) no
C21 . C22 . 1.414(3) yes
C21 . H211 . 0.99(3) no
C22 . C23 . 1.455(3) yes
C23 . C24 . 1.446(3) yes
C24 . C25 . 1.448(3) yes
C25 . C26 . 1.461(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C26 . 121.4(2) yes
C2 . C1 . H11 . 120.0(16) no
C26 . C1 . H11 . 118.4(16) no
C1 . C2 . C3 . 120.2(3) yes
C1 . C2 . H21 . 120.3(15) no
C3 . C2 . H21 . 119.5(15) no
C2 . C3 . C4 . 119.7(2) yes
C2 . C3 . H31 . 116(2) no
C4 . C3 . H31 . 124(2) no
C3 . C4 . C5 . 121.4(2) yes
C3 . C4 . H41 . 123.1(20) no
C5 . C4 . H41 . 115.5(20) no
C4 . C5 . C6 . 120.6(3) yes
C4 . C5 . C26 . 119.9(2) yes
C6 . C5 . C26 . 119.4(3) yes
C5 . C6 . C7 . 120.4(3) yes
C5 . C6 . H61 . 118(2) no
C7 . C6 . H61 . 121(2) no
C6 . C7 . C8 . 121.5(3) yes
C6 . C7 . H71 . 121.5(18) no
C8 . C7 . H71 . 117.0(18) no
C7 . C8 . C9 . 120.4(3) yes
C7 . C8 . C25 . 119.9(3) yes
C9 . C8 . C25 . 119.6(3) yes
C8 . C9 . C10 . 120.4(3) yes
C8 . C9 . H91 . 114.8(18) no
C10 . C9 . H91 . 124.6(18) no
C9 . C10 . C11 . 121.2(3) yes
C9 . C10 . H101 . 122(2) no
C11 . C10 . H101 . 116(2) no
C10 . C11 . C12 . 121.1(3) yes
C10 . C11 . C24 . 119.3(3) yes
C12 . C11 . C24 . 119.6(3) yes
C11 . C12 . C13 . 121.1(3) yes
C11 . C12 . H121 . 116.1(19) no
C13 . C12 . H121 . 122.7(19) no
C12 . C13 . C14 . 120.4(3) yes
C12 . C13 . H131 . 122.3(19) no
C14 . C13 . H131 . 117.3(20) no
C13 . C14 . C15 . 120.9(3) yes
C13 . C14 . C23 . 119.4(3) yes
C15 . C14 . C23 . 119.6(3) yes
C14 . C15 . C16 . 121.6(3) yes
C14 . C15 . H151 . 115(2) no
C16 . C15 . H151 . 123(2) no
C15 . C16 . C17 . 120.1(3) yes
C15 . C16 . H161 . 123.5(17) no
C17 . C16 . H161 . 116.1(17) no
C16 . C17 . C18 . 120.3(3) yes
C16 . C17 . C22 . 119.6(3) yes
C18 . C17 . C22 . 119.9(2) yes
C17 . C18 . C19 . 121.1(3) yes
C17 . C18 . H181 . 119(2) no
C19 . C18 . H181 . 120(2) no
C18 . C19 . C20 . 119.5(3) yes
C18 . C19 . H191 . 121.1(19) no
C20 . C19 . H191 . 119.3(19) no
C19 . C20 . C21 . 120.6(3) yes
C19 . C20 . H201 . 119.7(17) no
C21 . C20 . H201 . 119.6(16) no
C20 . C21 . C22 . 121.2(2) yes
C20 . C21 . H211 . 117.6(14) no
C22 . C21 . H211 . 121.1(14) no
C17 . C22 . C21 . 117.5(2) yes
C17 . C22 . C23 . 119.4(2) yes
C21 . C22 . C23 . 122.9(2) yes
C22 . C23 . C14 . 117.1(2) yes
C22 . C23 . C24 . 123.6(2) yes
C14 . C23 . C24 . 119.0(2) yes
C23 . C24 . C11 . 116.5(2) yes
C23 . C24 . C25 . 125.8(2) yes
C11 . C24 . C25 . 117.7(2) yes
C24 . C25 . C8 . 117.9(2) yes
C24 . C25 . C26 . 123.8(2) yes
C8 . C25 . C26 . 117.9(2) yes
C25 . C26 . C5 . 118.9(2) yes
C25 . C26 . C1 . 123.4(2) yes
C5 . C26 . C1 . 117.4(2) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 07/09/16 at 12:37:33
#
#LIST     12                                                                    
FULL C(1,X'S,U'S) UNTIL C(26), H(11,X'S,U[ISO]) UNTIL LAST 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 07/09/16 at 12:37:33
#
#LIST     16                                                                    
NO 
END                                                                             
;
_chemical_name_systematic        '[6]helicene'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
