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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1847306'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-08-06 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                   23.290(3)
_cell_length_b                   12.0766(17)
_cell_length_c                   5.2849(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1486.5(3)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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'
S 0.1246 0.1234 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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C13 H13 F3 O3 S1 Se1 
# Dc =      1.72 Fooo =    768.00 Mu =     27.05 M =    385.26
# Found Formula = C13 H15 F3 O3 S1 Se1 
# Dc =      1.73 FOOO =    776.00 Mu =     27.05 M =    387.28

_chemical_formula_sum            'C13 H15 F3 O3 S Se'
_chemical_formula_moiety         'C13 H15 F3 O3 S Se'
_chemical_compound_source        ?
_chemical_formula_weight         387.28


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    3972
_cell_measurement_theta_min      3.8990
_cell_measurement_theta_max      27.7600

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.108
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_max          0.442

_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    2.705

# Sheldrick geometric approximatio 0.74 0.75 
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.714
_oxdiff_exptl_absorpt_empirical_full_max 1.913
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_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_reflns_number            12843
_reflns_number_total             3562
_diffrn_reflns_av_R_equivalents  0.064
# Number of reflections without Friedels Law is 3562 
# Number of reflections with Friedels Law is 2124 
# Theoretical number of reflections is about 2103 


_diffrn_reflns_theta_min         3.119
_diffrn_reflns_theta_max         29.520
_diffrn_measured_fraction_theta_max 0.928

_diffrn_reflns_theta_full        26.996
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              31
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              -6
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   2.53
_oxford_diffrn_Wilson_scale      0.06

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

_refine_diff_density_min         -1.43
_refine_diff_density_max         1.33


# 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_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     1
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3556
_oxford_refine_ls_R_factor_ref   0.0738
_refine_ls_wR_factor_ref         0.1360
_refine_ls_goodness_of_fit_ref   0.9689
_refine_ls_shift/su_max          0.0011027
_refine_ls_shift/su_mean         0.0000479


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3556
_refine_ls_R_factor_all          0.0738
_refine_ls_wR_factor_all         0.1360

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2993
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_gt          0.1211

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661?683 
_oxford_Hooft_y                  -0.050(9) # for 1347 Friedel pairs 
_oxford_Bijvoet_difference       -0.052(7) # for 1347 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          -0.01(2) # for 1438 Friedel pairs 
_refine_ls_abs_structure_Flack   -0.052(7)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 1347 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    constr #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: 
 0.170E+04 0.247E+04 0.135E+04 451. 
;

# 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
Se1 Se 0.65150(3) 0.54610(6) 0.5000(3) 0.0304 1.0000 Uani . . . . . .
C2 C 0.7099(3) 0.5666(6) 0.7746(13) 0.0246 1.0000 Uani . . . . . .
O3 O 0.6894(2) 0.6316(4) 0.9761(12) 0.0305 1.0000 Uani . . . . . .
C4 C 0.6829(4) 0.7492(6) 0.9125(15) 0.0366 1.0000 Uani . . . . . .
C5 C 0.7396(4) 0.7982(6) 0.8316(16) 0.0360 1.0000 Uani . . . . . .
C6 C 0.7643(3) 0.7352(6) 0.6091(14) 0.0305 1.0000 Uani . . . . . .
C7 C 0.7651(3) 0.6079(5) 0.6543(13) 0.0234 1.0000 Uani . . . . . .
S8 S 0.82387(8) 0.56488(15) 0.8593(4) 0.0272 1.0000 Uani . . . . . .
O9 O 0.8223(2) 0.4437(4) 0.8640(12) 0.0384 1.0000 Uani . . . . . .
O10 O 0.8202(3) 0.6227(5) 1.0947(9) 0.0352 1.0000 Uani . . . . . .
C11 C 0.8876(3) 0.6061(6) 0.7030(15) 0.0279 1.0000 Uani . . . . . .
C12 C 0.9071(3) 0.5462(6) 0.496(2) 0.0281 1.0000 Uani . . . . . .
C13 C 0.9569(3) 0.5784(6) 0.3801(16) 0.0327 1.0000 Uani . . . . . .
C14 C 0.9872(3) 0.6746(6) 0.4572(16) 0.0307 1.0000 Uani . . . . . .
C15 C 0.9665(4) 0.7314(6) 0.6632(16) 0.0353 1.0000 Uani . . . . . .
C16 C 0.9164(3) 0.7002(6) 0.7868(15) 0.0332 1.0000 Uani . . . . . .
H161 H 0.9020 0.7411 0.9228 0.0399 1.0000 Uiso R . . . . .
H151 H 0.9869 0.7916 0.7222 0.0420 1.0000 Uiso R . . . . .
C17 C 1.0411(3) 0.7091(8) 0.3217(18) 0.0431 1.0000 Uani . . . . . .
H171 H 1.0461 0.7873 0.3390 0.0661 1.0000 Uiso R . . . . .
H172 H 1.0740 0.6723 0.3940 0.0661 1.0000 Uiso R . . . . .
H173 H 1.0388 0.6911 0.1436 0.0660 1.0000 Uiso R . . . . .
H131 H 0.9709 0.5372 0.2455 0.0391 1.0000 Uiso R . . . . .
H71 H 0.7701 0.5700 0.4909 0.0278 1.0000 Uiso R . . . . .
H62 H 0.8033 0.7597 0.5813 0.0358 1.0000 Uiso R . . . . .
H61 H 0.7408 0.7507 0.4616 0.0356 1.0000 Uiso R . . . . .
H52 H 0.7665 0.7947 0.9713 0.0426 1.0000 Uiso R . . . . .
H51 H 0.7339 0.8747 0.7823 0.0430 1.0000 Uiso R . . . . .
H42 H 0.6689 0.7876 1.0627 0.0440 1.0000 Uiso R . . . . .
H41 H 0.6552 0.7566 0.7764 0.0437 1.0000 Uiso R . . . . .
H21 H 0.7180 0.4926 0.8435 0.0302 1.0000 Uiso R . . . . .
C18 C 0.5944(3) 0.4833(8) 0.7208(18) 0.0408 1.0000 Uani . . . . . .
F19 F 0.5709(2) 0.5566(5) 0.8833(11) 0.0580 1.0000 Uani . . . . . .
F20 F 0.5509(2) 0.4425(5) 0.5876(11) 0.0573 1.0000 Uani . . . . . .
F21 F 0.6151(3) 0.4007(5) 0.8665(13) 0.0724 1.0000 Uani . . . . . .
H121 H 0.8864 0.4857 0.4380 0.0343 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.06(7)
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
Se1 . C2 . 2.004(7) yes
Se1 . C18 . 1.926(8) yes
C2 . O3 . 1.406(9) yes
C2 . C7 . 1.518(10) yes
C2 . H21 . 0.984 no
O3 . C4 . 1.468(9) yes
C4 . C5 . 1.509(11) yes
C4 . H42 . 0.975 no
C4 . H41 . 0.971 no
C5 . C6 . 1.514(11) yes
C5 . H52 . 0.969 no
C5 . H51 . 0.970 no
C6 . C7 . 1.555(9) yes
C6 . H62 . 0.966 no
C6 . H61 . 0.971 no
C7 . S8 . 1.822(8) yes
C7 . H71 . 0.985 no
S8 . O9 . 1.464(5) yes
S8 . O10 . 1.430(5) yes
S8 . C11 . 1.770(8) yes
C11 . C12 . 1.388(12) yes
C11 . C16 . 1.392(10) yes
C12 . C13 . 1.367(11) yes
C12 . H121 . 0.928 no
C13 . C14 . 1.420(10) yes
C13 . H131 . 0.928 no
C14 . C15 . 1.374(12) yes
C14 . C17 . 1.503(10) yes
C15 . C16 . 1.388(11) yes
C15 . H151 . 0.924 no
C16 . H161 . 0.934 no
C17 . H171 . 0.956 no
C17 . H172 . 0.965 no
C17 . H173 . 0.967 no
C18 . F19 . 1.349(11) yes
C18 . F20 . 1.328(10) yes
C18 . F21 . 1.349(11) 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 . Se1 . C18 . 94.5(4) yes
Se1 . C2 . O3 . 112.8(5) yes
Se1 . C2 . C7 . 108.2(5) yes
O3 . C2 . C7 . 114.9(6) yes
Se1 . C2 . H21 . 106.6 no
O3 . C2 . H21 . 107.0 no
C7 . C2 . H21 . 107.0 no
C2 . O3 . C4 . 113.7(6) yes
O3 . C4 . C5 . 110.7(6) yes
O3 . C4 . H42 . 108.0 no
C5 . C4 . H42 . 109.6 no
O3 . C4 . H41 . 109.1 no
C5 . C4 . H41 . 109.6 no
H42 . C4 . H41 . 109.8 no
C4 . C5 . C6 . 110.9(6) yes
C4 . C5 . H52 . 109.5 no
C6 . C5 . H52 . 108.9 no
C4 . C5 . H51 . 109.2 no
C6 . C5 . H51 . 108.8 no
H52 . C5 . H51 . 109.5 no
C5 . C6 . C7 . 112.4(6) yes
C5 . C6 . H62 . 108.7 no
C7 . C6 . H62 . 108.4 no
C5 . C6 . H61 . 108.1 no
C7 . C6 . H61 . 108.7 no
H62 . C6 . H61 . 110.4 no
C6 . C7 . C2 . 112.3(6) yes
C6 . C7 . S8 . 112.4(5) yes
C2 . C7 . S8 . 107.1(5) yes
C6 . C7 . H71 . 109.0 no
C2 . C7 . H71 . 108.4 no
S8 . C7 . H71 . 107.4 no
C7 . S8 . O9 . 106.0(3) yes
C7 . S8 . O10 . 109.4(3) yes
O9 . S8 . O10 . 118.2(4) yes
C7 . S8 . C11 . 105.8(4) yes
O9 . S8 . C11 . 108.1(3) yes
O10 . S8 . C11 . 108.6(4) yes
S8 . C11 . C12 . 119.7(6) yes
S8 . C11 . C16 . 119.1(6) yes
C12 . C11 . C16 . 121.2(7) yes
C11 . C12 . C13 . 118.9(7) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . C14 . 121.7(7) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 118.9 no
C13 . C14 . C15 . 117.4(7) yes
C13 . C14 . C17 . 120.3(8) yes
C15 . C14 . C17 . 122.2(7) yes
C14 . C15 . C16 . 122.2(7) yes
C14 . C15 . H151 . 118.6 no
C16 . C15 . H151 . 119.2 no
C11 . C16 . C15 . 118.5(7) yes
C11 . C16 . H161 . 120.2 no
C15 . C16 . H161 . 121.4 no
C14 . C17 . H171 . 109.3 no
C14 . C17 . H172 . 110.4 no
H171 . C17 . H172 . 108.6 no
C14 . C17 . H173 . 110.8 no
H171 . C17 . H173 . 108.8 no
H172 . C17 . H173 . 108.9 no
Se1 . C18 . F19 . 114.0(6) yes
Se1 . C18 . F20 . 110.6(6) yes
F19 . C18 . F20 . 105.8(7) yes
Se1 . C18 . F21 . 112.9(6) yes
F19 . C18 . F21 . 105.5(8) yes
F20 . C18 . F21 . 107.5(7) 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
C7 . H71 . O10 1_554 133 0.99 2.48 3.229(11) yes
C5 . H52 . O10 . 124 0.97 2.51 3.154(11) yes
C4 . H42 . O9 2_655 149 0.97 2.48 3.351(11) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1847307'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-08-06 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                   57.215(10)
_cell_length_b                   23.058(3)
_cell_length_c                   5.6571(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7463(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2 '
_symmetry_space_group_name_Hall  'F 2 -2d'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y+1/2,z+1/2
x+1/2,y,z+1/2
x+1/2,y+1/2,z
-x+1/4,y+1/4,z+1/4
-x+1/4,y+3/4,z+3/4
-x+3/4,y+1/4,z+3/4
-x+3/4,y+3/4,z+1/4
x+1/4,-y+1/4,z+1/4
x+1/4,-y+3/4,z+3/4
x+3/4,-y+1/4,z+3/4
x+3/4,-y+3/4,z+1/4
-x+1/2,-y,z+1/2
-x+1/2,-y+1/2,z+1
-x+1,-y,z+1
-x+1,-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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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'
S 0.1246 0.1234 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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16

# Given Formula = C76.50 H72.25 F12.75 O12.75 S4.25 Se4.25 
# Dc =      1.70 Fooo =   3842.00 Mu =     23.03 M =   1909.74
# Found Formula = C72 H76 F12 O12 S4 Se4 
# Dc =      1.61 FOOO =   3648.00 Mu =     21.68 M =   1805.47

_chemical_formula_sum            'C18 H19 F3 O3 S Se'
_chemical_formula_moiety         'C18 H19 F3 O3 S Se'
_chemical_compound_source        ?
_chemical_formula_weight         451.35


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    3055
_cell_measurement_theta_min      3.8330
_cell_measurement_theta_max      25.4180

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.032
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_max          0.358

_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3648.000
_exptl_absorpt_coefficient_mu    2.168

# Sheldrick geometric approximatio 0.91 0.93 
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.788
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_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_reflns_number            23175
_reflns_number_total             4653
_diffrn_reflns_av_R_equivalents  0.072
# Number of reflections without Friedels Law is 4653 
# Number of reflections with Friedels Law is 2660 
# Theoretical number of reflections is about 2613 


_diffrn_reflns_theta_min         2.772
_diffrn_reflns_theta_max         29.557
_diffrn_measured_fraction_theta_max 0.940

_diffrn_reflns_theta_full        27.135
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_h_max       74
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              78
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              -7
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   2.98
_oxford_diffrn_Wilson_scale      8.78

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

_refine_diff_density_min         -1.19
_refine_diff_density_max         0.94


# 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_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     86
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4643
_oxford_refine_ls_R_factor_ref   0.0959
_refine_ls_wR_factor_ref         0.1146
_refine_ls_goodness_of_fit_ref   0.9726
_refine_ls_shift/su_max          0.0003249
_refine_ls_shift/su_mean         0.0000345


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4643
_refine_ls_R_factor_all          0.0959
_refine_ls_wR_factor_all         0.1146

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3697
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_gt          0.1001

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661?683 
_oxford_Hooft_y                  0.015(7) # for 1763 Friedel pairs 
_oxford_Bijvoet_difference       0.016(6) # for 1763 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.03(2) # for 1993 Friedel pairs 
_refine_ls_abs_structure_Flack   0.016(6)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 1763 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    constr #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: 
 188. 230. 87.1 
;

# 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
Se1 Se 0.54116(10) 0.60001(14) 0.2912(8) 0.0452 0.419(9) Uani D U P 1 1 .
Se2 Se 0.55089(9) 0.59436(10) 0.2244(5) 0.0498 0.581(9) Uani D U P 1 2 .
C3 C 0.56019(13) 0.6447(3) 0.5099(13) 0.0347 1.0000 Uani D . . . . .
C4 C 0.54707(12) 0.7008(3) 0.5080(13) 0.0284 1.0000 Uani . . . . . .
C5 C 0.54907(12) 0.7385(3) 0.3137(12) 0.0287 1.0000 Uani . . . . . .
C6 C 0.53786(12) 0.7919(3) 0.3129(13) 0.0287 1.0000 Uani . . . . . .
C7 C 0.52399(13) 0.8073(3) 0.5029(14) 0.0322 1.0000 Uani . . . . . .
O8 O 0.5121(1) 0.8590(2) 0.5200(12) 0.0467 1.0000 Uani . . . . . .
C9 C 0.51579(16) 0.9003(4) 0.3348(19) 0.0619 1.0000 Uani . . . . . .
H91 H 0.5080 0.9361 0.3746 0.0930 1.0000 Uiso R . . . . .
H92 H 0.5325 0.9082 0.3182 0.0929 1.0000 Uiso R . . . . .
H93 H 0.5098 0.8854 0.1854 0.0928 1.0000 Uiso R . . . . .
C10 C 0.52105(12) 0.7688(4) 0.6925(14) 0.0361 1.0000 Uani . . . . . .
C11 C 0.53219(13) 0.7169(3) 0.6927(13) 0.0346 1.0000 Uani . . . . . .
H111 H 0.5300 0.6914 0.8169 0.0408 1.0000 Uiso R . . . . .
H101 H 0.5112 0.7791 0.8193 0.0428 1.0000 Uiso R . . . . .
H61 H 0.5396 0.8162 0.1853 0.0338 1.0000 Uiso R . . . . .
H51 H 0.5579 0.7282 0.1846 0.0339 1.0000 Uiso R . . . . .
C12 C 0.58651(12) 0.6478(3) 0.4816(13) 0.0272 1.0000 Uani . . . . . .
S13 S 0.59969(3) 0.69689(7) 0.6974(4) 0.0242 1.0000 Uani . . . . . .
O14 O 0.58871(9) 0.68745(19) 0.9281(9) 0.0283 1.0000 Uani . . . . . .
O15 O 0.62462(8) 0.6889(2) 0.6807(10) 0.0337 1.0000 Uani . . . . . .
C16 C 0.59420(12) 0.7687(3) 0.6069(13) 0.0249 1.0000 Uani . . . . . .
C17 C 0.60384(12) 0.7895(3) 0.3992(12) 0.0264 1.0000 Uani . . . . . .
C18 C 0.60144(13) 0.8472(3) 0.3409(13) 0.0306 1.0000 Uani . . . . . .
C19 C 0.58968(12) 0.8851(3) 0.4960(13) 0.0267 1.0000 Uani . . . . . .
C20 C 0.58002(12) 0.8633(3) 0.7004(14) 0.0285 1.0000 Uani . . . . . .
C21 C 0.58222(11) 0.8048(3) 0.7597(12) 0.0247 1.0000 Uani . . . . . .
H211 H 0.5761 0.7906 0.8991 0.0305 1.0000 Uiso R . . . . .
H201 H 0.5719 0.8877 0.8002 0.0344 1.0000 Uiso R . . . . .
C22 C 0.58788(14) 0.9486(3) 0.4379(17) 0.0402 1.0000 Uani . . . . . .
H223 H 0.5716 0.9597 0.4343 0.0602 1.0000 Uiso R . . . . .
H221 H 0.5957 0.9711 0.5558 0.0599 1.0000 Uiso R . . . . .
H222 H 0.5948 0.9561 0.2846 0.0600 1.0000 Uiso R . . . . .
H181 H 0.6074 0.8613 0.1958 0.0370 1.0000 Uiso R . . . . .
H171 H 0.6117 0.7649 0.2969 0.0325 1.0000 Uiso R . . . . .
C23 C 0.59824(14) 0.5891(3) 0.5229(15) 0.0375 1.0000 Uani . . . . . .
H232 H 0.6152 0.5933 0.5093 0.0559 1.0000 Uiso R . . . . .
H233 H 0.5929 0.5621 0.4062 0.0562 1.0000 Uiso R . . . . .
H231 H 0.5942 0.5752 0.6791 0.0557 1.0000 Uiso R . . . . .
H121 H 0.5898 0.6622 0.3210 0.0328 1.0000 Uiso R . . . . .
H31 H 0.5570 0.6254 0.6616 0.0417 1.0000 Uiso R . . . . .
C24 C 0.54025(8) 0.52741(15) 0.4066(8) 0.0551 1.0000 Uani D U . . . .
F25 F 0.52536(18) 0.5389(4) 0.5810(17) 0.0748 0.581(9) Uani D U P 1 2 .
F26 F 0.52223(19) 0.4971(4) 0.345(2) 0.0649 0.419(9) Uani D U P 1 1 .
F27 F 0.52868(17) 0.4906(4) 0.2620(16) 0.0711 0.581(9) Uani D U P 1 2 .
F28 F 0.5381(2) 0.5277(4) 0.6548(16) 0.0537 0.419(9) Uani D U P 1 1 .
F29 F 0.55858(18) 0.4937(4) 0.381(2) 0.0551 0.419(9) Uani D U P 1 1 .
F30 F 0.55708(14) 0.4946(3) 0.4928(16) 0.0448 0.581(9) Uani D U P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3974(5)
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
Se1 . C3 . 1.945(6) yes
Se1 . C24 . 1.798(4) yes
Se2 . C3 . 2.059(6) yes
Se2 . C24 . 1.954(4) yes
C3 . C4 . 1.495(9) yes
C3 . C12 . 1.516(9) yes
C3 . H31 . 0.983 no
C3 . C4 . 1.495(9) yes
C3 . C12 . 1.516(9) yes
C3 . H31 . 0.983 no
C4 . C5 . 1.406(9) yes
C4 . C11 . 1.398(10) yes
C5 . C6 . 1.387(9) yes
C5 . H51 . 0.920 no
C6 . C7 . 1.383(10) yes
C6 . H61 . 0.920 no
C7 . O8 . 1.374(8) yes
C7 . C10 . 1.402(10) yes
O8 . C9 . 1.432(11) yes
C9 . H91 . 0.964 no
C9 . H92 . 0.978 no
C9 . H93 . 0.976 no
C10 . C11 . 1.356(10) yes
C10 . H101 . 0.941 no
C11 . H111 . 0.925 no
C12 . S13 . 1.827(7) yes
C12 . C23 . 1.528(9) yes
C12 . H121 . 0.985 no
S13 . O14 . 1.464(5) yes
S13 . O15 . 1.442(5) yes
S13 . C16 . 1.761(7) yes
C16 . C17 . 1.383(9) yes
C16 . C21 . 1.383(9) yes
C17 . C18 . 1.380(9) yes
C17 . H171 . 0.928 no
C18 . C19 . 1.409(10) yes
C18 . H181 . 0.947 no
C19 . C20 . 1.377(10) yes
C19 . C22 . 1.505(9) yes
C20 . C21 . 1.394(8) yes
C20 . H201 . 0.923 no
C21 . H211 . 0.923 no
C22 . H223 . 0.968 no
C22 . H221 . 0.955 no
C22 . H222 . 0.968 no
C23 . H232 . 0.976 no
C23 . H233 . 0.958 no
C23 . H231 . 0.968 no
C24 . F26 . 1.292(9) yes
C24 . F28 . 1.409(9) yes
C24 . F29 . 1.313(9) yes
C24 . F25 . 1.330(8) yes
C24 . F27 . 1.352(8) yes
C24 . F30 . 1.319(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
C3 . Se1 . C24 . 106.2(3) yes
C3 . Se2 . C24 . 96.5(3) yes
Se1 . C3 . C4 . 99.9(5) yes
Se1 . C3 . C12 . 120.9(6) yes
C4 . C3 . C12 . 117.2(5) yes
Se1 . C3 . H31 . 102.3 no
C4 . C3 . H31 . 107.8 no
C12 . C3 . H31 . 107.2 no
Se2 . C3 . C4 . 110.6(5) yes
Se2 . C3 . C12 . 101.6(5) yes
C4 . C3 . C12 . 117.2(5) yes
Se2 . C3 . H31 . 112.4 no
C4 . C3 . H31 . 107.8 no
C12 . C3 . H31 . 107.2 no
C3 . C4 . C5 . 120.0(7) yes
C3 . C4 . C11 . 122.0(6) yes
C5 . C4 . C11 . 118.0(6) yes
C4 . C5 . C6 . 120.9(7) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 118.8 no
C5 . C6 . C7 . 119.4(7) yes
C5 . C6 . H61 . 119.6 no
C7 . C6 . H61 . 121.0 no
C6 . C7 . O8 . 124.1(7) yes
C6 . C7 . C10 . 120.0(7) yes
O8 . C7 . C10 . 115.9(7) yes
C7 . O8 . C9 . 117.0(7) yes
O8 . C9 . H91 . 109.3 no
O8 . C9 . H92 . 109.6 no
H91 . C9 . H92 . 108.5 no
O8 . C9 . H93 . 110.3 no
H91 . C9 . H93 . 109.9 no
H92 . C9 . H93 . 109.2 no
C7 . C10 . C11 . 120.2(7) yes
C7 . C10 . H101 . 119.6 no
C11 . C10 . H101 . 120.2 no
C4 . C11 . C10 . 121.3(7) yes
C4 . C11 . H111 . 118.7 no
C10 . C11 . H111 . 120.0 no
C3 . C12 . S13 . 111.6(5) yes
C3 . C12 . C23 . 112.2(6) yes
S13 . C12 . C23 . 105.4(5) yes
C3 . C12 . H121 . 107.5 no
S13 . C12 . H121 . 109.3 no
C23 . C12 . H121 . 110.8 no
C12 . S13 . O14 . 109.1(3) yes
C12 . S13 . O15 . 106.6(3) yes
O14 . S13 . O15 . 117.6(3) yes
C12 . S13 . C16 . 108.3(3) yes
O14 . S13 . C16 . 108.8(3) yes
O15 . S13 . C16 . 106.1(3) yes
S13 . C16 . C17 . 120.1(5) yes
S13 . C16 . C21 . 118.2(5) yes
C17 . C16 . C21 . 121.4(6) yes
C16 . C17 . C18 . 119.8(7) yes
C16 . C17 . H171 . 120.9 no
C18 . C17 . H171 . 119.3 no
C17 . C18 . C19 . 119.8(7) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 119.2(6) yes
C18 . C19 . C22 . 120.0(7) yes
C20 . C19 . C22 . 120.8(7) yes
C19 . C20 . C21 . 121.3(7) yes
C19 . C20 . H201 . 119.5 no
C21 . C20 . H201 . 119.2 no
C20 . C21 . C16 . 118.5(6) yes
C20 . C21 . H211 . 121.0 no
C16 . C21 . H211 . 120.5 no
C19 . C22 . H223 . 109.2 no
C19 . C22 . H221 . 110.1 no
H223 . C22 . H221 . 108.8 no
C19 . C22 . H222 . 109.9 no
H223 . C22 . H222 . 109.1 no
H221 . C22 . H222 . 109.8 no
C12 . C23 . H232 . 109.7 no
C12 . C23 . H233 . 109.2 no
H232 . C23 . H233 . 109.1 no
C12 . C23 . H231 . 109.3 no
H232 . C23 . H231 . 109.9 no
H233 . C23 . H231 . 109.7 no
Se1 . C24 . F26 . 115.4(4) yes
Se1 . C24 . F28 . 111.1(4) yes
F26 . C24 . F28 . 101.6(5) yes
Se1 . C24 . F29 . 119.1(4) yes
F26 . C24 . F29 . 106.7(5) yes
F28 . C24 . F29 . 100.5(5) yes
Se2 . C24 . F25 . 115.7(4) yes
Se2 . C24 . F27 . 109.2(4) yes
F25 . C24 . F27 . 105.1(4) yes
Se2 . C24 . F30 . 114.9(4) yes
F25 . C24 . F30 . 108.0(4) yes
F27 . C24 . F30 . 102.7(4) 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
C5 . H51 . O14 1_554 163 0.92 2.47 3.360(10) yes
C18 . H181 . O15 5_654 154 0.95 2.55 3.425(10) yes
C12 . H121 . O14 1_554 167 0.98 2.30 3.265(10) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1847308'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-08-06 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                   35.871(7)
_cell_length_b                   5.8331(8)
_cell_length_c                   19.330(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.742(16)
_cell_angle_gamma                90
_cell_volume                     4040.0(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc'
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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 '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            8

# Given Formula = C100 F4 O8 S4 Se4 
# Dc =      1.52 Fooo =   1800.00 Mu =     19.89 M =   1849.19
# Found Formula = C88 H68 F12 O8 S4 Se4.00 
# Dc =      1.58 FOOO =   1936.00 Mu =     20.05 M =   1925.58

_chemical_formula_sum            'C22 H17 F3 O2 S Se'
_chemical_formula_moiety         'C22 H17 F3 O2 S Se'
_chemical_compound_source        ?
_chemical_formula_weight         481.38


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    2642
_cell_measurement_theta_min      3.4350
_cell_measurement_theta_max      24.9650

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.074
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_max          0.387

_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    2.005

# Sheldrick geometric approximatio 0.84 0.86 
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.904
_oxdiff_exptl_absorpt_empirical_full_max 1.123
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_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_reflns_number            25768
_reflns_number_total             5153
_diffrn_reflns_av_R_equivalents  0.085
# Number of reflections without Friedels Law is 8893 
# Number of reflections with Friedels Law is 5153 
# Theoretical number of reflections is about 5744 


_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         29.578
_diffrn_measured_fraction_theta_max 0.910

_diffrn_reflns_theta_full        25.141
_diffrn_measured_fraction_theta_full 0.983


_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -49
_reflns_limit_h_max              49
_reflns_limit_k_min              0
_reflns_limit_k_max              7
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   3.56
_oxford_diffrn_Wilson_scale      15.47

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

_refine_diff_density_min         -1.58
_refine_diff_density_max         1.42


# 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_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     67
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5143
_oxford_refine_ls_R_factor_ref   0.1301
_refine_ls_wR_factor_ref         0.1892
_refine_ls_goodness_of_fit_ref   1.0115
_refine_ls_shift/su_max          0.0003534
_refine_ls_shift/su_mean         0.0000150


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5143
_refine_ls_R_factor_all          0.1301
_refine_ls_wR_factor_all         0.1892

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2866
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_gt          0.1216


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #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: 
 276. 394. 198. 48.4 
;

# 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
Se1 Se 0.44461(9) 0.3884(9) 0.22458(9) 0.0596 0.636(10) Uani D U P 1 1 .
Se2 Se 0.45381(12) 0.2759(15) 0.2158(3) 0.0611 0.364(10) Uani D U P 1 2 .
C3 C 0.39917(18) 0.2189(12) 0.2060(3) 0.0403 1.0000 Uani . . . . . .
C4 C 0.38049(17) 0.2526(11) 0.1365(3) 0.0376 1.0000 Uani . . . . . .
C5 C 0.38434(19) 0.0984(12) 0.0838(3) 0.0454 1.0000 Uani . . . . . .
C6 C 0.3674(2) 0.1419(13) 0.0192(3) 0.0488 1.0000 Uani . . . . . .
C7 C 0.34720(19) 0.3380(13) 0.0075(4) 0.0467 1.0000 Uani . . . . . .
C8 C 0.34319(19) 0.4939(13) 0.0604(4) 0.0475 1.0000 Uani . . . . . .
C9 C 0.36023(18) 0.4523(12) 0.1251(4) 0.0433 1.0000 Uani . . . . . .
H91 H 0.3578 0.5579 0.1609 0.0522 1.0000 Uiso R . . . . .
H81 H 0.3291 0.6271 0.0523 0.0571 1.0000 Uiso R . . . . .
H71 H 0.3362 0.3662 -0.0363 0.0561 1.0000 Uiso R . . . . .
H61 H 0.3700 0.0365 -0.0168 0.0590 1.0000 Uiso R . . . . .
H51 H 0.3986 -0.0338 0.0910 0.0551 1.0000 Uiso R . . . . .
C10 C 0.38722(17) 0.1207(11) 0.2626(3) 0.0380 1.0000 Uani . . . . . .
S11 S 0.34429(4) -0.0308(3) 0.26301(10) 0.0419 1.0000 Uani . . . . . .
O12 O 0.35157(13) -0.2292(9) 0.3057(3) 0.0588 1.0000 Uani . . . . . .
O13 O 0.32938(12) -0.0619(9) 0.1933(3) 0.0492 1.0000 Uani . . . . . .
C14 C 0.31415(16) 0.1500(12) 0.3058(3) 0.0392 1.0000 Uani . . . . . .
C15 C 0.29911(18) 0.3395(12) 0.2726(3) 0.0417 1.0000 Uani . . . . . .
C16 C 0.27540(18) 0.4815(13) 0.3065(4) 0.0462 1.0000 Uani . . . . . .
C17 C 0.26624(18) 0.4367(14) 0.3742(4) 0.0482 1.0000 Uani . . . . . .
C18 C 0.2403(2) 0.5924(17) 0.4108(4) 0.0680 1.0000 Uani . . . . . .
H181 H 0.2419 0.7455 0.3928 0.1020 1.0000 Uiso R . . . . .
H182 H 0.2468 0.5948 0.4596 0.1021 1.0000 Uiso R . . . . .
H183 H 0.2150 0.5388 0.4041 0.1020 1.0000 Uiso R . . . . .
C19 C 0.2817(2) 0.2458(18) 0.4061(4) 0.0629 1.0000 Uani . . . . . .
C20 C 0.3059(2) 0.1043(16) 0.3736(4) 0.0571 1.0000 Uani . . . . . .
H201 H 0.3169 -0.0214 0.3967 0.0690 1.0000 Uiso R . . . . .
H191 H 0.2754 0.2105 0.4513 0.0761 1.0000 Uiso R . . . . .
H161 H 0.2652 0.6087 0.2836 0.0561 1.0000 Uiso R . . . . .
H151 H 0.3051 0.3717 0.2272 0.0501 1.0000 Uiso R . . . . .
C21 C 0.40809(16) 0.1256(11) 0.3308(3) 0.0360 1.0000 Uani . . . . . .
C22 C 0.40443(17) 0.3158(11) 0.3732(3) 0.0389 1.0000 Uani . . . . . .
C23 C 0.42441(19) 0.3274(13) 0.4364(3) 0.0460 1.0000 Uani . . . . . .
C24 C 0.44810(19) 0.1505(13) 0.4562(3) 0.0450 1.0000 Uani . . . . . .
C25 C 0.4514(2) -0.0393(13) 0.4144(4) 0.0485 1.0000 Uani . . . . . .
C26 C 0.43136(18) -0.0520(12) 0.3516(3) 0.0438 1.0000 Uani . . . . . .
H261 H 0.4336 -0.1804 0.3236 0.0531 1.0000 Uiso R . . . . .
H251 H 0.4672 -0.1597 0.4284 0.0581 1.0000 Uiso R . . . . .
H241 H 0.4620 0.1596 0.4982 0.0541 1.0000 Uiso R . . . . .
H231 H 0.4217 0.4551 0.4651 0.0551 1.0000 Uiso R . . . . .
H221 H 0.3884 0.4348 0.3590 0.0470 1.0000 Uiso R . . . . .
C27 C 0.46244(11) 0.4409(8) 0.1375(2) 0.0623 1.0000 Uani D . . . . .
F28 F 0.4959(2) 0.5335(15) 0.1427(4) 0.0697 0.636(10) Uani D U P 1 1 .
F29 F 0.4964(3) 0.520(2) 0.1387(5) 0.0683 0.364(10) Uani D U P 1 2 .
F30 F 0.4410(3) 0.6289(19) 0.1306(7) 0.0733 0.364(10) Uani D U P 1 2 .
F31 F 0.44173(19) 0.5723(15) 0.0935(4) 0.0744 0.636(10) Uani D U P 1 1 .
F32 F 0.4578(3) 0.335(2) 0.0774(5) 0.0681 0.364(10) Uani D U P 1 2 .
F33 F 0.4661(2) 0.2439(15) 0.1004(4) 0.0800 0.636(10) Uani D U P 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.665(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
Se1 . C3 . 1.926(7) yes
Se1 . C27 . 1.854(5) yes
Se2 . C3 . 1.988(7) yes
Se2 . C27 . 1.831(5) yes
C3 . C4 . 1.484(8) yes
C3 . C10 . 1.325(9) yes
C3 . C4 . 1.484(8) yes
C3 . C10 . 1.325(9) yes
C4 . C5 . 1.372(9) yes
C4 . C9 . 1.385(9) yes
C5 . C6 . 1.385(9) yes
C5 . H51 . 0.932 no
C6 . C7 . 1.367(10) yes
C6 . H61 . 0.937 no
C7 . C8 . 1.382(10) yes
C7 . H71 . 0.931 no
C8 . C9 . 1.386(9) yes
C8 . H81 . 0.937 no
C9 . H91 . 0.934 no
C10 . S11 . 1.776(7) yes
C10 . C21 . 1.485(9) yes
S11 . O12 . 1.438(5) yes
S11 . O13 . 1.436(5) yes
S11 . C14 . 1.747(7) yes
C14 . C15 . 1.375(9) yes
C14 . C20 . 1.382(9) yes
C15 . C16 . 1.375(9) yes
C15 . H151 . 0.934 no
C16 . C17 . 1.389(10) yes
C16 . H161 . 0.930 no
C17 . C18 . 1.502(10) yes
C17 . C19 . 1.377(12) yes
C18 . H181 . 0.962 no
C18 . H182 . 0.961 no
C18 . H183 . 0.964 no
C19 . C20 . 1.372(11) yes
C19 . H191 . 0.937 no
C20 . H201 . 0.935 no
C21 . C22 . 1.390(9) yes
C21 . C26 . 1.378(9) yes
C22 . C23 . 1.388(9) yes
C22 . H221 . 0.934 no
C23 . C24 . 1.379(10) yes
C23 . H231 . 0.936 no
C24 . C25 . 1.379(10) yes
C24 . H241 . 0.935 no
C25 . C26 . 1.383(9) yes
C25 . H251 . 0.935 no
C26 . H261 . 0.929 no
C27 . F28 . 1.315(8) yes
C27 . F31 . 1.343(7) yes
C27 . F33 . 1.364(7) yes
C27 . F29 . 1.304(10) yes
C27 . F30 . 1.342(9) yes
C27 . F32 . 1.320(9) 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
C3 . Se1 . C27 . 103.9(2) yes
C3 . Se2 . C27 . 102.4(3) yes
Se1 . C3 . C4 . 116.3(5) yes
Se1 . C3 . C10 . 111.8(5) yes
C4 . C3 . C10 . 130.9(6) yes
Se2 . C3 . C4 . 117.7(5) yes
Se2 . C3 . C10 . 110.5(5) yes
C4 . C3 . C10 . 130.9(6) yes
C3 . C4 . C5 . 121.9(6) yes
C3 . C4 . C9 . 117.8(6) yes
C5 . C4 . C9 . 120.2(6) yes
C4 . C5 . C6 . 119.7(7) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 120.6(6) yes
C5 . C6 . H61 . 119.7 no
C7 . C6 . H61 . 119.8 no
C6 . C7 . C8 . 120.0(6) yes
C6 . C7 . H71 . 119.8 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . C9 . 119.7(7) yes
C7 . C8 . H81 . 119.8 no
C9 . C8 . H81 . 120.5 no
C8 . C9 . C4 . 119.8(6) yes
C8 . C9 . H91 . 120.0 no
C4 . C9 . H91 . 120.2 no
C3 . C10 . S11 . 122.3(5) yes
C3 . C10 . C21 . 123.8(6) yes
S11 . C10 . C21 . 113.9(5) yes
C10 . S11 . O12 . 105.6(3) yes
C10 . S11 . O13 . 110.0(3) yes
O12 . S11 . O13 . 119.1(3) yes
C10 . S11 . C14 . 105.0(3) yes
O12 . S11 . C14 . 108.2(3) yes
O13 . S11 . C14 . 108.0(3) yes
S11 . C14 . C15 . 120.1(5) yes
S11 . C14 . C20 . 119.8(6) yes
C15 . C14 . C20 . 120.0(7) yes
C14 . C15 . C16 . 120.0(6) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 120.2 no
C15 . C16 . C17 . 121.0(7) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.4 no
C16 . C17 . C18 . 120.7(8) yes
C16 . C17 . C19 . 117.8(7) yes
C18 . C17 . C19 . 121.6(7) yes
C17 . C18 . H181 . 110.0 no
C17 . C18 . H182 . 110.1 no
H181 . C18 . H182 . 109.0 no
C17 . C18 . H183 . 110.0 no
H181 . C18 . H183 . 108.9 no
H182 . C18 . H183 . 108.7 no
C17 . C19 . C20 . 122.1(7) yes
C17 . C19 . H191 . 119.1 no
C20 . C19 . H191 . 118.8 no
C14 . C20 . C19 . 119.1(8) yes
C14 . C20 . H201 . 119.9 no
C19 . C20 . H201 . 121.0 no
C10 . C21 . C22 . 118.8(6) yes
C10 . C21 . C26 . 121.1(6) yes
C22 . C21 . C26 . 120.1(6) yes
C21 . C22 . C23 . 119.9(6) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 119.5(7) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.8 no
C23 . C24 . C25 . 120.5(6) yes
C23 . C24 . H241 . 119.7 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . C26 . 120.2(7) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C21 . 119.8(7) yes
C25 . C26 . H261 . 119.8 no
C21 . C26 . H261 . 120.4 no
Se1 . C27 . F28 . 110.6(4) yes
Se1 . C27 . F31 . 117.7(3) yes
F28 . C27 . F31 . 106.8(4) yes
Se1 . C27 . F33 . 112.6(3) yes
F28 . C27 . F33 . 106.0(4) yes
F31 . C27 . F33 . 102.2(4) yes
Se2 . C27 . F29 . 111.6(4) yes
Se2 . C27 . F30 . 113.2(4) yes
F29 . C27 . F30 . 104.0(5) yes
Se2 . C27 . F32 . 117.6(4) yes
F29 . C27 . F32 . 105.0(5) yes
F30 . C27 . F32 . 104.2(4) 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
C9 . H91 . O13 1_565 144 0.93 2.53 3.337(10) yes
C18 . H183 . O13 8_555 138 0.96 2.48 3.260(10) yes
C22 . H221 . O12 1_565 171 0.93 2.55 3.479(10) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
