# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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 1482958'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2017-05-29 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                   10.1366(12)
_cell_length_b                   10.9280(12)
_cell_length_c                   12.6758(14)
_cell_angle_alpha                66.265(7)
_cell_angle_beta                 87.951(7)
_cell_angle_gamma                81.738(7)
_cell_volume                     1271.65(14)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 '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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 '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'


_cell_formula_units_Z            1

# Given Formula = C56 H60 B2 F4 N4 O2 S2 
# Dc =      1.28 Fooo =    518.00 Mu =      1.66 M =    491.43
# Found Formula = C56 H60 B2 F4 N4 O2 S2 
# Dc =      1.28 FOOO =    518.00 Mu =      1.66 M =    491.43

_chemical_formula_sum            'C56 H60 B2 F4 N4 O2 S2'
_chemical_formula_moiety         'C56 H60 B2 F4 N4 O2 S2'
_chemical_compound_source        ?
_chemical_formula_weight         982.86


_cell_measurement_reflns_used    4341
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    173

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_max          0.460

_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             518
_exptl_absorpt_coefficient_mu    0.166

# Sheldrick geometric approximatio 0.93 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'PLATON V1.16 (Spek, 2009)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            11886
_reflns_number_total             4418
_diffrn_reflns_av_R_equivalents  0.103
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4418 
# Theoretical number of reflections is about 8987 


_diffrn_reflns_theta_min         1.755
_diffrn_reflns_theta_max         25.027
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.986


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -11
_reflns_limit_h_max              12
_reflns_limit_k_min              -11
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.37
_refine_diff_density_max         1.00


# 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>1.2\s(I)
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     36
_refine_ls_number_parameters     316
_oxford_refine_ls_R_factor_ref   0.1019
_refine_ls_wR_factor_ref         0.2344
_refine_ls_goodness_of_fit_ref   0.9462
_refine_ls_shift/su_max          0.0001077
_refine_ls_shift/su_mean         0.0000087


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4368
_refine_ls_R_factor_all          0.1600
_refine_ls_wR_factor_all         0.2739

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2101
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_gt          0.2139

# 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    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: 
 8.68 12.5 5.23 0.980 
;

# 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 -0.0346(4) 1.2811(4) 0.1121(5) 0.0564 1.0000 Uani . . . . . .
F2 F -0.0825(4) 1.2443(5) -0.0449(4) 0.0671 1.0000 Uani . . . . . .
S1 S 0.44108(17) 0.84309(19) 0.28472(19) 0.0400 1.0000 Uani . . . . . .
O1 O 0.8280(5) 0.6769(6) 0.5629(6) 0.0632 1.0000 Uani . . . . . .
N1 N 0.1430(6) 1.1820(6) 0.0295(6) 0.0399 1.0000 Uani . . . . . .
N2 N -0.0362(5) 1.0544(6) 0.1343(6) 0.0392 1.0000 Uani . . . . . .
B1 B -0.0060(8) 1.1962(9) 0.0550(8) 0.0416 1.0000 Uani . . . . . .
C1 C 0.1422(10) 1.4108(9) -0.1275(8) 0.0648 1.0000 Uani . . . . . .
C2 C -0.2834(7) 1.1123(9) 0.1267(9) 0.0624 1.0000 Uani . . . . . .
C3 C 0.2087(8) 1.2748(8) -0.0491(7) 0.0449 1.0000 Uani . . . . . .
C4 C 0.3455(8) 1.2240(9) -0.0434(8) 0.0503 1.0000 Uani . . . . . .
C5 C 0.3610(7) 1.0964(8) 0.0405(7) 0.0423 1.0000 Uani . . . . . .
C6 C 0.2363(6) 1.0664(7) 0.0886(6) 0.0346 1.0000 Uani . . . . . .
C7 C 0.1935(6) 0.9518(7) 0.1702(7) 0.0335 1.0000 Uani . . . . . .
C8 C 0.0601(7) 0.9442(7) 0.1948(7) 0.0382 1.0000 Uani . . . . . .
C9 C -0.0072(8) 0.8426(9) 0.2702(8) 0.0553 1.0000 Uani . . . . . .
C10 C -0.1401(8) 0.8885(9) 0.2567(9) 0.0601 1.0000 Uani . . . . . .
C11 C -0.1568(7) 1.0190(8) 0.1731(8) 0.0487 1.0000 Uani . . . . . .
C12 C 0.2926(6) 0.8311(7) 0.2299(7) 0.0381 1.0000 Uani . . . . . .
C13 C 0.2840(7) 0.7005(7) 0.2501(7) 0.0415 1.0000 Uani . . . . . .
C14 C 0.3959(7) 0.6108(8) 0.3089(7) 0.0470 1.0000 Uani . . . . . .
C15 C 0.4915(7) 0.6709(7) 0.3326(7) 0.0380 1.0000 Uani . . . . . .
C16 C 0.6191(7) 0.6157(7) 0.3861(7) 0.0387 1.0000 Uani . . . . . .
C17 C 0.7306(7) 0.5767(7) 0.4236(7) 0.0385 1.0000 Uani . . . . . .
C18 C 0.8663(6) 0.5347(7) 0.4648(6) 0.0346 1.0000 Uani . . . . . .
C19 C 0.9171(7) 0.5886(7) 0.5352(7) 0.0383 1.0000 Uani . . . . . .
C20 C 1.0497(7) 0.5557(7) 0.5679(7) 0.0416 1.0000 Uani . . . . . .
C21 C 0.8772(9) 0.7444(13) 0.6283(12) 0.0884 1.0000 Uani . . . . . .
C22 C 0.7601(11) 0.8327(15) 0.6468(15) 0.1224 1.0000 Uani D U . . . .
C23 C 0.7034(12) 0.9477(19) 0.5422(19) 0.1527 1.0000 Uani D U . . . .
C24 C 0.7969(18) 1.0526(19) 0.4817(19) 0.1735 1.0000 Uani D U . . . .
C25 C 0.6495(12) 0.7620(18) 0.7036(16) 0.1372 1.0000 Uani D U . . . .
C26 C 0.6830(13) 0.6446(17) 0.8055(16) 0.1476 1.0000 Uani D U . . . .
C27 C 0.5685(17) 0.593(2) 0.871(2) 0.1883 1.0000 Uani D U . . . .
C28 C 0.603(2) 0.456(2) 0.975(2) 0.2095 1.0000 Uani D U . . . .
H11 H 0.2052 1.4611 -0.1768 0.0787 1.0000 Uiso R . . . . .
H12 H 0.1016 1.4585 -0.0832 0.0787 1.0000 Uiso R . . . . .
H13 H 0.0741 1.4019 -0.1733 0.0787 1.0000 Uiso R . . . . .
H21 H -0.3585 1.0711 0.1636 0.0765 1.0000 Uiso R . . . . .
H22 H -0.2827 1.1930 0.1394 0.0765 1.0000 Uiso R . . . . .
H23 H -0.2925 1.1373 0.0455 0.0765 1.0000 Uiso R . . . . .
H41 H 0.4144 1.2714 -0.0893 0.0580 1.0000 Uiso R . . . . .
H51 H 0.4432 1.0354 0.0638 0.0486 1.0000 Uiso R . . . . .
H91 H 0.0342 0.7552 0.3245 0.0618 1.0000 Uiso R . . . . .
H101 H -0.2105 0.8385 0.2963 0.0700 1.0000 Uiso R . . . . .
H131 H 0.2087 0.6733 0.2258 0.0502 1.0000 Uiso R . . . . .
H141 H 0.4042 0.5147 0.3317 0.0557 1.0000 Uiso R . . . . .
H201 H 1.0854 0.5950 0.6144 0.0457 1.0000 Uiso R . . . . .
H211 H 0.9482 0.7923 0.5923 0.1122 1.0000 Uiso R . . . . .
H212 H 0.9127 0.6751 0.7038 0.1122 1.0000 Uiso R . . . . .
H221 H 0.7907 0.8715 0.6964 0.1392 1.0000 Uiso R . . . . .
H231 H 0.6248 0.9960 0.5586 0.1968 1.0000 Uiso R . . . . .
H232 H 0.6800 0.9152 0.4862 0.1968 1.0000 Uiso R . . . . .
H241 H 0.7504 1.1282 0.4081 0.2161 1.0000 Uiso R . . . . .
H242 H 0.8193 1.0994 0.5247 0.2161 1.0000 Uiso R . . . . .
H243 H 0.8745 1.0186 0.4524 0.2161 1.0000 Uiso R . . . . .
H251 H 0.5859 0.8249 0.7203 0.1555 1.0000 Uiso R . . . . .
H252 H 0.6109 0.7388 0.6477 0.1555 1.0000 Uiso R . . . . .
H261 H 0.7356 0.6665 0.8540 0.1690 1.0000 Uiso R . . . . .
H262 H 0.7311 0.5777 0.7849 0.1690 1.0000 Uiso R . . . . .
H271 H 0.5227 0.6575 0.8947 0.2137 1.0000 Uiso R . . . . .
H272 H 0.5111 0.5779 0.8189 0.2137 1.0000 Uiso R . . . . .
H281 H 0.5246 0.4256 1.0114 0.2344 1.0000 Uiso R . . . . .
H282 H 0.6604 0.4681 1.0252 0.2344 1.0000 Uiso R . . . . .
H283 H 0.6487 0.3885 0.9494 0.2344 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1666(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
F1 . B1 . 1.384(10) yes
F2 . B1 . 1.378(10) yes
S1 . C12 . 1.723(7) yes
S1 . C15 . 1.731(7) yes
O1 . C19 . 1.367(8) yes
O1 . C21 . 1.452(11) yes
N1 . B1 . 1.532(10) yes
N1 . C3 . 1.341(10) yes
N1 . C6 . 1.413(8) yes
N2 . B1 . 1.538(11) yes
N2 . C8 . 1.401(8) yes
N2 . C11 . 1.351(10) yes
C1 . C3 . 1.490(11) yes
C1 . H11 . 0.947 no
C1 . H12 . 0.957 no
C1 . H13 . 0.956 no
C2 . C11 . 1.492(10) yes
C2 . H21 . 0.951 no
C2 . H22 . 0.959 no
C2 . H23 . 0.957 no
C3 . C4 . 1.411(11) yes
C4 . C5 . 1.361(11) yes
C4 . H41 . 0.963 no
C5 . C6 . 1.407(10) yes
C5 . H51 . 0.962 no
C6 . C7 . 1.381(10) yes
C7 . C8 . 1.384(10) yes
C7 . C12 . 1.480(8) yes
C8 . C9 . 1.388(11) yes
C9 . C10 . 1.360(11) yes
C9 . H91 . 0.969 no
C10 . C11 . 1.383(12) yes
C10 . H101 . 0.962 no
C12 . C13 . 1.361(10) yes
C13 . C14 . 1.398(9) yes
C13 . H131 . 0.959 no
C14 . C15 . 1.350(11) yes
C14 . H141 . 0.962 no
C15 . C16 . 1.417(9) yes
C16 . C17 . 1.192(9) yes
C17 . C18 . 1.433(9) yes
C18 . C20 2_766 1.391(10) yes
C18 . C19 . 1.397(10) yes
C19 . C20 . 1.375(9) yes
C20 . H201 . 0.963 no
C21 . C22 . 1.493(14) yes
C21 . H211 . 0.945 no
C21 . H212 . 0.991 no
C22 . C23 . 1.47(2) yes
C22 . C25 . 1.45(2) yes
C22 . H221 . 0.968 no
C23 . C24 . 1.53(3) yes
C23 . H231 . 0.955 no
C23 . H232 . 0.962 no
C24 . H241 . 1.036 no
C24 . H242 . 0.937 no
C24 . H243 . 0.949 no
C25 . C26 . 1.42(2) yes
C25 . H251 . 0.955 no
C25 . H252 . 0.955 no
C26 . C27 . 1.45(2) yes
C26 . H261 . 0.947 no
C26 . H262 . 0.939 no
C27 . C28 . 1.55(3) yes
C27 . H271 . 0.936 no
C27 . H272 . 0.969 no
C28 . H281 . 0.936 no
C28 . H282 . 0.935 no
C28 . H283 . 0.976 no
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
C12 . S1 . C15 . 91.9(3) yes
C19 . O1 . C21 . 118.0(6) yes
B1 . N1 . C3 . 127.3(6) yes
B1 . N1 . C6 . 124.7(7) yes
C3 . N1 . C6 . 108.0(6) yes
B1 . N2 . C8 . 124.9(6) yes
B1 . N2 . C11 . 126.8(6) yes
C8 . N2 . C11 . 107.5(6) yes
N2 . B1 . N1 . 106.8(6) yes
N2 . B1 . F1 . 109.0(7) yes
N1 . B1 . F1 . 110.1(7) yes
N2 . B1 . F2 . 109.7(7) yes
N1 . B1 . F2 . 111.1(7) yes
F1 . B1 . F2 . 110.1(6) yes
C3 . C1 . H11 . 110.3 no
C3 . C1 . H12 . 109.8 no
H11 . C1 . H12 . 109.1 no
C3 . C1 . H13 . 110.1 no
H11 . C1 . H13 . 109.2 no
H12 . C1 . H13 . 108.3 no
C11 . C2 . H21 . 110.9 no
C11 . C2 . H22 . 109.8 no
H21 . C2 . H22 . 108.6 no
C11 . C2 . H23 . 110.5 no
H21 . C2 . H23 . 108.8 no
H22 . C2 . H23 . 108.2 no
C1 . C3 . N1 . 123.1(7) yes
C1 . C3 . C4 . 127.1(8) yes
N1 . C3 . C4 . 109.8(7) yes
C3 . C4 . C5 . 106.8(7) yes
C3 . C4 . H41 . 126.3 no
C5 . C4 . H41 . 126.9 no
C4 . C5 . C6 . 109.1(6) yes
C4 . C5 . H51 . 126.2 no
C6 . C5 . H51 . 124.7 no
N1 . C6 . C5 . 106.4(6) yes
N1 . C6 . C7 . 120.0(6) yes
C5 . C6 . C7 . 133.5(6) yes
C6 . C7 . C8 . 122.1(6) yes
C6 . C7 . C12 . 119.1(6) yes
C8 . C7 . C12 . 118.8(7) yes
N2 . C8 . C7 . 119.8(7) yes
N2 . C8 . C9 . 107.2(6) yes
C7 . C8 . C9 . 133.0(6) yes
C8 . C9 . C10 . 108.3(8) yes
C8 . C9 . H91 . 125.6 no
C10 . C9 . H91 . 126.1 no
C9 . C10 . C11 . 107.8(8) yes
C9 . C10 . H101 . 126.4 no
C11 . C10 . H101 . 125.8 no
C2 . C11 . C10 . 128.6(8) yes
C2 . C11 . N2 . 122.2(8) yes
C10 . C11 . N2 . 109.2(6) yes
C7 . C12 . S1 . 121.6(5) yes
C7 . C12 . C13 . 127.8(6) yes
S1 . C12 . C13 . 110.6(5) yes
C12 . C13 . C14 . 113.2(7) yes
C12 . C13 . H131 . 123.1 no
C14 . C13 . H131 . 123.8 no
C13 . C14 . C15 . 114.0(7) yes
C13 . C14 . H141 . 123.4 no
C15 . C14 . H141 . 122.6 no
S1 . C15 . C14 . 110.3(5) yes
S1 . C15 . C16 . 119.1(6) yes
C14 . C15 . C16 . 130.5(7) yes
C15 . C16 . C17 . 174.7(9) yes
C16 . C17 . C18 . 177.7(8) yes
C17 . C18 . C20 2_766 120.8(7) yes
C17 . C18 . C19 . 119.9(6) yes
C20 2_766 C18 . C19 . 119.3(6) yes
C18 . C19 . O1 . 115.4(6) yes
C18 . C19 . C20 . 119.9(6) yes
O1 . C19 . C20 . 124.7(7) yes
C18 2_766 C20 . C19 . 120.8(7) yes
C18 2_766 C20 . H201 . 119.2 no
C19 . C20 . H201 . 119.9 no
O1 . C21 . C22 . 106.6(8) yes
O1 . C21 . H211 . 112.8 no
C22 . C21 . H211 . 112.9 no
O1 . C21 . H212 . 108.6 no
C22 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 106.5 no
C21 . C22 . C23 . 115.4(13) yes
C21 . C22 . C25 . 114.4(12) yes
C23 . C22 . C25 . 106.4(11) yes
C21 . C22 . H221 . 106.8 no
C23 . C22 . H221 . 106.0 no
C25 . C22 . H221 . 107.2 no
C22 . C23 . C24 . 115.1(8) yes
C22 . C23 . H231 . 111.5 no
C24 . C23 . H231 . 106.1 no
C22 . C23 . H232 . 109.5 no
C24 . C23 . H232 . 106.1 no
H231 . C23 . H232 . 108.0 no
C23 . C24 . H241 . 110.1 no
C23 . C24 . H242 . 114.5 no
H241 . C24 . H242 . 103.6 no
C23 . C24 . H243 . 114.0 no
H241 . C24 . H243 . 102.7 no
H242 . C24 . H243 . 110.7 no
C22 . C25 . C26 . 115.7(8) yes
C22 . C25 . H251 . 107.3 no
C26 . C25 . H251 . 109.6 no
C22 . C25 . H252 . 105.6 no
C26 . C25 . H252 . 109.7 no
H251 . C25 . H252 . 108.7 no
C25 . C26 . C27 . 113.6(8) yes
C25 . C26 . H261 . 108.3 no
C27 . C26 . H261 . 107.0 no
C25 . C26 . H262 . 108.2 no
C27 . C26 . H262 . 109.1 no
H261 . C26 . H262 . 110.7 no
C26 . C27 . C28 . 114.0(9) yes
C26 . C27 . H271 . 109.3 no
C28 . C27 . H271 . 110.4 no
C26 . C27 . H272 . 106.8 no
C28 . C27 . H272 . 107.0 no
H271 . C27 . H272 . 109.0 no
C27 . C28 . H281 . 109.9 no
C27 . C28 . H282 . 108.0 no
H281 . C28 . H282 . 112.1 no
C27 . C28 . H283 . 109.8 no
H281 . C28 . H283 . 108.5 no
H282 . C28 . H283 . 108.6 no
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
C28 . H281 . C27 2_667 143.4(11) 0.936 1.695 2.509(16) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 1 1 x .
1 2 0 x .
1 3 3 x .
0 2 0 x .
-1 2 1 x .
2 2 2 x .
2 3 2 x .
-1 2 3 x .
2 -2 3 x .
3 -1 2 x .
-3 -1 1 x .
-2 1 2 x .
2 0 1 x .
-5 4 6 x .
1 0 3 x .
-3 1 2 x .
3 0 2 x .
-1 3 0 x .
3 2 3 x .
4 0 2 x .
3 3 2 x .
-1 1 4 x .
1 -3 2 x .
2 2 1 x .
2 -1 2 x .
-3 0 1 x .
2 -1 3 x .
1 1 4 x .
1 2 2 x .
