data_global 
_audit_creation_date        "2015-01-26"
_audit_creation_method CRYSTALS_ver_14.61

_oxford_structure_analysis_title  'florient in P -4 21 c'
_chemical_name_systematic         ?
_chemical_melting_point           ?

#looking for refcif 
 
 
# Check this file using the IUCr facility at: 
# http://checkcif.iucr.org/ 
 
# The content below is held in the file 'script/refcif.dat'. This is a text 
# file which you may edit to reflect local conditions. 
# Items which need looking at are represented by a '?'. 
# Items for which there are choices are prefixed with 'choose from'. 
 
_publ_contact_letter 
; 
 Please consider this CIF submission for 
 publication as a Short Format Paper in Acta 
 Crystallographica E. 
; 
_publ_contact_author_name         'Anthony Other' 
_publ_contact_author_address 
; 
 Chemical Crystallography Laboratory, 
 Department of Chemistry, 
 University of Nowhere, 
 Nowhere, NO1 4T, UK. 
; 
 
_publ_contact_author_phone        '+44 1865 000000' 
_publ_contact_author_fax          '+44 1865 000000' 
_publ_contact_author_email        'a.n.other@chem.no.ac.uk' 
_publ_requested_journal           'Section E' 
_publ_requested_category          EO # choose from: FI FM FO CI CM CO AD 
_publ_requested_coeditor_name     'Prof William Clegg' 
 
_publ_section_title 
# Title of paper - generally just the systematic or trivial name 
; ? 
; 
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary. 
loop_ 
 _publ_author_name 
 _publ_author_address 
 _publ_author_footnote 
 'Other, Anthony N.' # Author 1 
; 
 ? # Address for author 1 
; 
; 
 ? # Footnote for author 1 
; 
 'Else, S. O.' # Author 2 
; 
 ? # Address 2 
; 
; 
 ? # Footnote 2 
; 
 
 
_publ_section_abstract 
# Text of the abstract 
# (a) The Abstract must be self-contained and comprehensible 
# without the rest of the paper. This means no references 
# to atom names or to compound numbers; compounds must be 
# identified as the title compound, or by name or by some other 
# means such as derivatives of each other (e.g. "the 
# corresponding ketone"). 
# (b) The chemical formula of "the title compound" must be given. 
# (c) Any crystallographic molecular symmetry should be 
# mentioned, and also the presence of more than one molecule 
# in the asymmetric unit (i.e. anything other than Z'=1). 
; 
? 
; 
 
_publ_section_related_literature  # Not in version 2.3.1 
############################################################### 
# Essential references (e.g. to the origin of the material studied, related 
# structural studies, and to information supporting the reported structure) 
# should be cited in this section, with appropriate very brief explanatory 
# text, for example `The synthesis of the complex is described by Jones 
# (2001). The anhydrous complex has essentially the same coordination 
# geometry (Smith, 2003).' In addition, all references included in the 
# supplementary materials, but not elsewhere in the published article, 
# should be given here. The simple text `For related literature, see:...' 
# may be used, but further details should be provided in the Comment 
# section, which forms part of the supplementary material. 
############################################################### 
; 
? 
; 
 
_publ_section_comment 
# Text of the paper 
# Note that atoms are referenced as N2, not N(2) or N~2~ 
# If text containing () occur within (), the outer ones should be [] 
# Figures should be referenced as Fig. 
; 
? 
; 
_publ_section_acknowledgements    # Acknowledgments 
; 
? 
; 
_publ_section_figure_captions 
# Captions to figures - Start each caption on a new line after a blank line 
; 
Fig. 1. 
The title compound with displacement ellipsoids drawn at the 50% 
probability level. H atoms are shown as spheres of 
arbitary radius. 
 
; 
 
 
_publ_section_exptl_refinement 
# Some potentially useful phrases are donated by Bill Clegg: 
; 
In the absence of significant anomalous scattering, Friedel pairs were 
merged. 
 
The absolute configuration was arbitrarily assigned. 
 
The relatively large ratio of minimum to maximum corrections applied 
in the multiscan process (1:nnn) reflect changes in the illuminated 
volume of the crystal. 
 
Changes in illuminated volume were kept to a minimum, and were 
taken into account (Görbitz, 1999) by the multi-scan inter-frame 
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). 
 
 
Görbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. 
 
 
 
 
The H atoms were all located in a difference map, but those 
attached to carbon atoms were repositioned geometrically. 
The H atoms were initially refined with soft restraints on the 
bond lengths and angles to regularise their geometry 
(C---H in the range 0.93--0.98, 
N---H in the range 0.86--0.89 
N---H to 0.86 
O---H = 0.82 
Å) 
and 
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom), 
after which the positions were refined with riding constraints 
(Cooper et al, 2010). 
 
Cooper, R. I., Thompson, A. L. & Watkin, D. J. (2010). J. Appl. Cryst. 
43, 1100-1107. 
 
; 
 
_publ_section_exptl_prep 
# Brief details or a reference. Include solvent if known 
; 
? 
; 
 
# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 
 
#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 
 
data_1 
 
_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                    13.2491(8)
_cell_length_b                    13.2491(8)
_cell_length_c                    16.540(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2903.4(5)
 
_symmetry_cell_setting            'tetragonal' 
_symmetry_space_group_name_H-M    'P -4 21 c ' 
_symmetry_space_group_name_Hall   'P -4 2n'
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 'y,-x,-z'
 '-x,-y,z'
 '-y,x,-z'
 '-x+1/2,y+1/2,-z+1/2'
 '-y+1/2,-x+1/2,z+1/2'
 'x+1/2,-y+1/2,-z+1/2'
 'y+1/2,x+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       0.0181   0.0091   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'
 F       0.0727   0.0534   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'
 S       0.3331   0.5567   6.9053   1.4679   5.2034  22.2151   1.4379   0.2536
   1.5863  56.1720   0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 
 
_cell_formula_units_Z                    4

# Given Formula = C12 F8 S4 
# Dc =      1.94 Fooo =   1664.00 Mu =     68.73 M =    424.38
# Found Formula = C12 F8 S4 
# Dc =      1.94 FOOO =   1664.00 Mu =     68.73 M =    424.38

_chemical_formula_sum             'C24 F16 S8'
_chemical_formula_moiety          'C24 F16 S8'
_chemical_compound_source                ?
_chemical_formula_weight            848.72
 
 
_cell_measurement_reflns_used   4877
_cell_measurement_theta_min     4.1060
_cell_measurement_theta_max     66.9150
_cell_measurement_temperature          120
 
_exptl_crystal_description        'plate' 
_exptl_crystal_colour             'colorless' 
_exptl_crystal_size_min           0.046 
_exptl_crystal_size_mid           0.144 
_exptl_crystal_size_max           0.362 
 
_exptl_crystal_density_diffrn     1.942 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured' 
# Non-dispersive F(000): 
_exptl_crystal_F_000              1664 
_exptl_absorpt_coefficient_mu     6.873 
 
# Sheldrick geometric approximatio 0.37 0.73 
_exptl_absorpt_correction_T_min                     0.277
_exptl_absorpt_correction_T_max                     0.737
_exptl_absorpt_correction_type            'analytical'
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_source 'sealed X-ray tube'
_diffrn_source_type 'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe 'x-ray'
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector 'CCD plate'
_diffrn_detector_type 'Atlas'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method        ω 
 
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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        120
_diffrn_reflns_number             14353 
_reflns_number_total              2555 
_diffrn_reflns_av_R_equivalents   0.060 
# Number of reflections without Friedels Law is 2555 
# Number of reflections with Friedels Law is 536 
# Theoretical number of reflections is about 1298 
 
 
_diffrn_reflns_theta_min          4.275 
_diffrn_reflns_theta_max          67.133 
_diffrn_measured_fraction_theta_max 0.988 
 
_diffrn_reflns_theta_full         67.133 
_diffrn_measured_fraction_theta_full 0.988 
 
 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_reflns_limit_h_min               -10 
_reflns_limit_h_max               11 
_reflns_limit_k_min               0 
_reflns_limit_k_max               15 
_reflns_limit_l_min               0 
_reflns_limit_l_max               19 
 
_oxford_diffrn_Wilson_B_factor    4.40 
_oxford_diffrn_Wilson_scale       0.29 
 
_atom_sites_solution_primary      direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    difmap
 
_refine_diff_density_min          -0.49 
_refine_diff_density_max          1.13 
 
 
# 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>-10.0\s(I)
_refine_ls_number_reflns          2542 
_refine_ls_number_restraints      0 
_refine_ls_number_parameters      218 
_oxford_refine_ls_R_factor_ref    0.0718 
_refine_ls_wR_factor_ref          0.1390 
_refine_ls_goodness_of_fit_ref    1.0281 
_refine_ls_shift/su_max           0.0001763 
_refine_ls_shift/su_mean          0.0000199 
 
 
# The values computed with all filters except I/sigma 
_oxford_reflns_number_all         2542 
_refine_ls_R_factor_all           0.0718 
_refine_ls_wR_factor_all          0.1390 
 
# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression      I>2.0σ(I)
_reflns_number_gt                 2213 
_refine_ls_R_factor_gt            0.0637 
_refine_ls_wR_factor_gt           0.1242 
 
_refine_ls_abs_structure_Flack    -0.10(5) 
_refine_ls_abs_structure_details  'Flack (1983), 2019 Friedel-pairs' 
# 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  'ad' 
 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     noref          #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: 
 915. 0.144E+04 734. 195. 
;
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., 
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. 
(1999). J. App. Cryst. 32, 115-119. 
 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
Flack, H. D. (1983). Acta Cryst. A39, 876-881. 
 
Agilent (2011). CrysAlisPro. 
 
Oxford Diffraction, (2006). Gemini User Manual. 
 
Prince, E. 
Mathematical Techniques in Crystallography 
and Materials Science 
Springer-Verlag, New York, 1982. 
 
Watkin D.J. (1994). 
Acta Cryst, A50, 411-437. 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK. 
; 

# 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
S1 S -0.87820(13) 0.02146(17) -0.41877(14) 0.0631 1.0000 Uani . . . . . . 
S2 S -0.86425(15) -0.02710(17) -0.30208(14) 0.0647 1.0000 Uani . . . . . . 
C3 C -0.7723(6) -0.1218(6) -0.3120(5) 0.0553 1.0000 Uani . . . . . . 
C4 C -0.6705(6) -0.1019(6) -0.2993(5) 0.0565 1.0000 Uani . . . . . . 
F5 F -0.6430(4) -0.0085(4) -0.2780(3) 0.0720 1.0000 Uani . . . . . . 
C6 C -0.5983(5) -0.1746(6) -0.3081(5) 0.0550 1.0000 Uani . . . . . . 
F7 F -0.5015(4) -0.1514(4) -0.2979(3) 0.0733 1.0000 Uani . . . . . . 
C8 C -0.6236(6) -0.2724(6) -0.3322(5) 0.0548 1.0000 Uani . . . . . . 
S9 S -0.52957(16) -0.36624(15) -0.34863(15) 0.0647 1.0000 Uani . . . . . . 
S10 S -0.48119(14) -0.33117(15) -0.46284(13) 0.0589 1.0000 Uani . . . . . . 
C11 C -0.3820(5) -0.2450(6) -0.4450(4) 0.0493 1.0000 Uani . . . . . . 
C12 C -0.2927(5) -0.2735(5) -0.4085(4) 0.0478 1.0000 Uani . . . . . . 
F13 F -0.2799(3) -0.3679(3) -0.3807(3) 0.0622 1.0000 Uani . . . . . . 
C14 C -0.2153(5) -0.2056(6) -0.4002(4) 0.0513 1.0000 Uani . . . . . . 
C15 C -0.2223(5) -0.1067(6) -0.4281(4) 0.0505 1.0000 Uani . . . . . . 
C16 C -0.3131(6) -0.0799(5) -0.4624(5) 0.0565 1.0000 Uani . . . . . . 
C17 C -0.3914(5) -0.1467(5) -0.4706(5) 0.0565 1.0000 Uani . . . . . . 
F18 F -0.4768(3) -0.1151(3) -0.5061(3) 0.0731 1.0000 Uani . . . . . . 
F19 F -0.3251(3) 0.0151(3) -0.4905(3) 0.0736 1.0000 Uani . . . . . . 
F20 F -0.1287(3) -0.2362(4) -0.3642(3) 0.0645 1.0000 Uani . . . . . . 
C21 C -0.7250(6) -0.2929(6) -0.3432(5) 0.0556 1.0000 Uani . . . . . . 
C22 C -0.7963(5) -0.2201(6) -0.3344(5) 0.0556 1.0000 Uani . . . . . . 
F23 F -0.8936(3) -0.2434(4) -0.3489(3) 0.0713 1.0000 Uani . . . . . . 
F24 F -0.7527(4) -0.3864(4) -0.3649(3) 0.0638 1.0000 Uani . . . . . . 
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
S1 0.0353(9) 0.0635(12) 0.0905(13) 0.0092(11) -0.0023(9) -0.0070(8) 
S2 0.0510(10) 0.0569(12) 0.0862(13) 0.0046(10) 0.0231(10) 0.0038(10) 
C3 0.052(4) 0.050(4) 0.064(4) 0.002(3) 0.017(3) -0.007(4) 
C4 0.055(4) 0.045(4) 0.070(4) -0.001(3) 0.010(4) -0.011(4) 
F5 0.060(3) 0.051(2) 0.105(4) -0.009(3) 0.011(3) -0.009(2) 
C6 0.039(4) 0.059(4) 0.067(4) 0.009(4) 0.002(3) -0.009(4) 
F7 0.047(2) 0.063(3) 0.110(4) -0.002(3) -0.004(3) -0.007(2) 
C8 0.051(4) 0.046(4) 0.068(4) 0.009(3) 0.003(4) -0.004(4) 
S9 0.0529(11) 0.0492(10) 0.0921(14) 0.0122(10) -0.0002(10) 0.0052(10) 
S10 0.0400(9) 0.0543(10) 0.0823(12) -0.0168(9) -0.0018(8) -0.0023(8) 
C11 0.035(3) 0.054(4) 0.059(4) -0.012(3) -0.004(3) 0.009(3) 
C12 0.041(3) 0.045(4) 0.058(3) 0.002(3) -0.003(3) 0.011(3) 
F13 0.060(3) 0.050(2) 0.077(3) 0.002(2) -0.007(2) 0.005(2) 
C14 0.035(3) 0.067(5) 0.052(3) -0.004(3) -0.009(3) 0.007(3) 
C15 0.035(3) 0.062(4) 0.055(4) -0.004(3) -0.006(3) 0.000(3) 
C16 0.045(4) 0.048(4) 0.077(5) -0.003(4) -0.003(4) 0.003(3) 
C17 0.033(3) 0.053(4) 0.083(5) -0.016(4) -0.012(3) 0.011(3) 
F18 0.045(2) 0.057(2) 0.117(4) -0.002(3) -0.018(3) 0.010(2) 
F19 0.052(2) 0.051(3) 0.117(4) 0.008(3) -0.006(3) 0.003(2) 
F20 0.041(2) 0.069(3) 0.084(3) -0.004(2) -0.016(2) 0.011(2) 
C21 0.055(4) 0.051(4) 0.061(4) 0.008(3) 0.001(4) -0.002(3) 
C22 0.040(4) 0.057(4) 0.070(4) 0.006(4) 0.005(3) -0.010(3) 
F23 0.040(2) 0.073(3) 0.101(4) -0.005(3) -0.001(2) -0.004(2) 
F24 0.060(3) 0.054(3) 0.077(3) -0.002(2) 0.001(2) -0.004(2) 

_refine_ls_extinction_method 
    'None'
_oxford_refine_ls_scale 1.925(17) 
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
S1 . C15 3_455 1.753(7)    yes
S1 . S2 . 2.043(3)    yes
S2 . C3 . 1.756(8)    yes
C3 . C4 . 1.391(11)    yes
C3 . C22 . 1.391(11)    yes
C4 . F5 . 1.336(8)    yes
C4 . C6 . 1.365(10)    yes
C6 . F7 . 1.329(8)    yes
C6 . C8 . 1.396(11)    yes
C8 . S9 . 1.781(8)    yes
C8 . C21 . 1.383(11)    yes
S9 . S10 . 2.048(3)    yes
S10 . C11 . 1.766(7)    yes
C11 . C12 . 1.381(9)    yes
C11 . C17 . 1.375(10)    yes
C12 . F13 . 1.343(8)    yes
C12 . C14 . 1.371(9)    yes
C14 . C15 . 1.392(10)    yes
C14 . F20 . 1.354(8)    yes
C15 . C16 . 1.378(10)    yes
C16 . C17 . 1.370(10)    yes
C16 . F19 . 1.351(9)    yes
C17 . F18 . 1.342(8)    yes
C21 . C22 . 1.358(10)    yes
C21 . F24 . 1.341(9)    yes
C22 . F23 . 1.347(8)    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
C15 3_455 S1 . S2 . 102.5(3)    yes
S1 . S2 . C3 . 101.5(3)    yes
S2 . C3 . C4 . 121.5(6)    yes
S2 . C3 . C22 . 122.4(6)    yes
C4 . C3 . C22 . 116.1(7)    yes
C3 . C4 . F5 . 118.7(7)    yes
C3 . C4 . C6 . 121.9(7)    yes
F5 . C4 . C6 . 119.4(8)    yes
C4 . C6 . F7 . 119.9(8)    yes
C4 . C6 . C8 . 121.2(7)    yes
F7 . C6 . C8 . 118.8(7)    yes
C6 . C8 . S9 . 121.6(6)    yes
C6 . C8 . C21 . 116.9(7)    yes
S9 . C8 . C21 . 121.4(6)    yes
C8 . S9 . S10 . 101.6(3)    yes
S9 . S10 . C11 . 103.1(3)    yes
S10 . C11 . C12 . 122.2(6)    yes
S10 . C11 . C17 . 119.6(5)    yes
C12 . C11 . C17 . 118.1(7)    yes
C11 . C12 . F13 . 120.8(7)    yes
C11 . C12 . C14 . 120.3(7)    yes
F13 . C12 . C14 . 118.8(6)    yes
C12 . C14 . C15 . 122.3(6)    yes
C12 . C14 . F20 . 118.8(7)    yes
C15 . C14 . F20 . 118.9(6)    yes
S1 3_455 C15 . C14 . 121.8(5)    yes
S1 3_455 C15 . C16 . 122.2(6)    yes
C14 . C15 . C16 . 116.0(7)    yes
C15 . C16 . C17 . 122.4(7)    yes
C15 . C16 . F19 . 119.0(7)    yes
C17 . C16 . F19 . 118.6(7)    yes
C11 . C17 . C16 . 120.8(7)    yes
C11 . C17 . F18 . 120.5(6)    yes
C16 . C17 . F18 . 118.6(7)    yes
C8 . C21 . C22 . 121.4(8)    yes
C8 . C21 . F24 . 118.9(7)    yes
C22 . C21 . F24 . 119.6(7)    yes
C3 . C22 . C21 . 122.3(7)    yes
C3 . C22 . F23 . 118.7(7)    yes
C21 . C22 . F23 . 119.0(7)    yes


_iucr_refine_instructions_details
;
#
# Punched on 26/01/15 at 11: 0:22
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
CONT ENANTIO 
END                                                                             
#
# Punched on 26/01/15 at 11: 0:22
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
