# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_9f
_database_code_depnum_ccdc_archive 'CCDC 1904326'
loop_
_audit_author_name
_audit_author_address
'Amber Thompson'
;Chemical Crystallography Oxford
United Kingdom
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2017-01-25
_audit_creation_method           CRYSTALS_ver_14.61_build_6019

_oxford_structure_analysis_title 6551
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   6.8998(2)
_cell_length_b                   11.7197(3)
_cell_length_c                   26.4465(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2138.56(10)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,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 0.0181 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'
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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'
N 0.0311 0.0180 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 0.0492 0.0322 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 0.3331 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 = C23 H24 Cl1 F1 N2 O3 S1 
# Dc =      1.44 Fooo =    968.00 Mu =     28.15 M =    462.97
# Found Formula = C23 H24 Cl1 F1 N2 O3 S1 
# Dc =      1.44 FOOO =    968.00 Mu =     28.15 M =    462.97

_chemical_formula_sum            'C23 H24 Cl1 F1 N2 O3 S1'
_chemical_formula_moiety         'C23 H24 Cl1 F1 N2 O3 S1'
_chemical_compound_source        .
_chemical_formula_weight         462.97


_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       needle
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_max          0.24

_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    2.815

# Sheldrick geometric approximatio 0.92 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            17115
_reflns_number_total             4443
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0381
# Number of reflections without Friedels Law is 4443 
# Number of reflections with Friedels Law is 2577 
# Theoretical number of reflections is about 2238 


_diffrn_reflns_theta_min         4.126
_diffrn_reflns_theta_max         76.183
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        76.183
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -8
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              33

_oxford_diffrn_Wilson_B_factor   2.35
_oxford_diffrn_Wilson_scale      0.04

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

_refine_diff_density_min         -0.25
_refine_diff_density_max         0.27


# 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>-3.0\s(I)
_refine_ls_number_reflns         4427
_refine_ls_number_restraints     0
_refine_ls_number_parameters     281
_oxford_refine_ls_R_factor_ref   0.0263
_refine_ls_wR_factor_ref         0.0689
_refine_ls_goodness_of_fit_ref   1.0068
_refine_ls_shift/su_max          0.0004928
_refine_ls_shift/su_mean         0.0000531


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4427
_refine_ls_R_factor_all          0.0263
_refine_ls_wR_factor_all         0.0689

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4329
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_gt          0.0681

_refine_ls_abs_structure_Flack   -0.005(9)
_refine_ls_abs_structure_details 'Flack (1983), 1866 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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 0.43P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.15223(18) 0.25832(10) 0.40354(4) 0.0228 1.0000 Uani . . . . . .
C2 C -0.0401(2) 0.30886(12) 0.40689(5) 0.0236 1.0000 Uani . . . . . .
S3 S -0.18912(5) 0.20044(3) 0.439328(16) 0.0323 1.0000 Uani . . . . . .
C4 C -0.0203(2) 0.08740(13) 0.42390(6) 0.0314 1.0000 Uani . . . . . .
C5 C 0.1776(2) 0.14500(12) 0.42633(5) 0.0258 1.0000 Uani . . . . . .
C6 C 0.3339(2) 0.09517(13) 0.39389(5) 0.0249 1.0000 Uani . . . . . .
C7 C 0.3827(2) 0.16825(12) 0.35627(5) 0.0219 1.0000 Uani . . . . . .
C8 C 0.26292(19) 0.26979(11) 0.35991(5) 0.0204 1.0000 Uani . . . . . .
O9 O 0.41151(18) -0.00478(9) 0.40301(4) 0.0338 1.0000 Uani . . . . . .
O10 O 0.25538(15) 0.35157(9) 0.33134(4) 0.0248 1.0000 Uani . . . . . .
C11 C -0.0477(2) 0.42052(12) 0.43539(5) 0.0229 1.0000 Uani . . . . . .
C12 C 0.1109(2) 0.46050(13) 0.46259(5) 0.0258 1.0000 Uani . . . . . .
C13 C 0.1052(3) 0.56325(14) 0.48837(6) 0.0320 1.0000 Uani . . . . . .
C14 C -0.0646(3) 0.62486(14) 0.48682(6) 0.0339 1.0000 Uani . . . . . .
C15 C -0.2254(3) 0.59065(14) 0.46039(7) 0.0336 1.0000 Uani . . . . . .
C16 C -0.2134(2) 0.48774(13) 0.43447(6) 0.0267 1.0000 Uani . . . . . .
F17 F -0.0740(2) 0.72531(9) 0.51225(5) 0.0534 1.0000 Uani . . . . . .
Cl18 Cl -0.41295(5) 0.44647(3) 0.398703(17) 0.0375 1.0000 Uani . . . . . .
C19 C 0.5370(2) 0.14114(12) 0.32031(5) 0.0236 1.0000 Uani . . . . . .
O20 O 0.62008(16) 0.04588(9) 0.32405(4) 0.0301 1.0000 Uani . . . . . .
N21 N 0.57989(18) 0.22082(10) 0.28624(4) 0.0240 1.0000 Uani . . . . . .
C22 C 0.7273(2) 0.21568(12) 0.24598(5) 0.0220 1.0000 Uani . . . . . .
C23 C 0.6679(2) 0.13172(13) 0.20430(5) 0.0262 1.0000 Uani . . . . . .
C24 C 0.8209(2) 0.13453(14) 0.16182(6) 0.0297 1.0000 Uani . . . . . .
C25 C 0.8328(3) 0.25524(15) 0.13975(6) 0.0367 1.0000 Uani . . . . . .
C26 C 0.8930(3) 0.33889(14) 0.18152(6) 0.0359 1.0000 Uani . . . . . .
C27 C 0.7406(3) 0.33625(12) 0.22396(6) 0.0310 1.0000 Uani . . . . . .
C28 C 0.9255(2) 0.18162(14) 0.26741(5) 0.0279 1.0000 Uani . . . . . .
C29 C 1.0774(2) 0.18392(14) 0.22507(6) 0.0311 1.0000 Uani . . . . . .
C30 C 1.0176(2) 0.10012(14) 0.18343(6) 0.0313 1.0000 Uani . . . . . .
C31 C 1.0905(3) 0.30454(16) 0.20316(7) 0.0393 1.0000 Uani . . . . . .
H21 H -0.0914 0.3200 0.3732 0.0284 1.0000 Uiso R . . . . .
H42 H -0.0304 0.0265 0.4484 0.0377 1.0000 Uiso R . . . . .
H41 H -0.0484 0.0584 0.3920 0.0383 1.0000 Uiso R . . . . .
H51 H 0.2200 0.1498 0.4619 0.0313 1.0000 Uiso R . . . . .
H121 H 0.2239 0.4179 0.4626 0.0295 1.0000 Uiso R . . . . .
H131 H 0.2126 0.5915 0.5058 0.0378 1.0000 Uiso R . . . . .
H151 H -0.3421 0.6330 0.4602 0.0391 1.0000 Uiso R . . . . .
H232 H 0.6613 0.0538 0.2189 0.0296 1.0000 Uiso R . . . . .
H231 H 0.5408 0.1545 0.1910 0.0327 1.0000 Uiso R . . . . .
H241 H 0.7825 0.0819 0.1350 0.0351 1.0000 Uiso R . . . . .
H252 H 0.9243 0.2578 0.1127 0.0438 1.0000 Uiso R . . . . .
H251 H 0.7100 0.2782 0.1262 0.0432 1.0000 Uiso R . . . . .
H261 H 0.9005 0.4159 0.1677 0.0433 1.0000 Uiso R . . . . .
H272 H 0.7769 0.3888 0.2511 0.0368 1.0000 Uiso R . . . . .
H271 H 0.6133 0.3587 0.2108 0.0364 1.0000 Uiso R . . . . .
H281 H 0.9620 0.2389 0.2936 0.0333 1.0000 Uiso R . . . . .
H282 H 0.9194 0.1049 0.2825 0.0344 1.0000 Uiso R . . . . .
H291 H 1.2003 0.1634 0.2394 0.0362 1.0000 Uiso R . . . . .
H301 H 1.1159 0.1016 0.1568 0.0364 1.0000 Uiso R . . . . .
H302 H 1.0090 0.0207 0.1977 0.0382 1.0000 Uiso R . . . . .
H311 H 1.1294 0.3565 0.2291 0.0466 1.0000 Uiso R . . . . .
H312 H 1.1892 0.3064 0.1759 0.0469 1.0000 Uiso R . . . . .
H211 H 0.5070 0.2793 0.2871 0.0280 1.0000 Uiso R . . . . .
H91 H 0.4918 -0.0133 0.3806 0.0530 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          5.22(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
N1 . C2 . 1.4561(18) yes
N1 . C5 . 1.4690(18) yes
N1 . C8 . 1.3903(18) yes
C2 . S3 . 1.8460(15) yes
C2 . C11 . 1.5111(19) yes
C2 . H21 . 0.968 no
S3 . C4 . 1.8106(17) yes
C4 . C5 . 1.525(2) yes
C4 . H42 . 0.967 no
C4 . H41 . 0.930 no
C5 . C6 . 1.497(2) yes
C5 . H51 . 0.987 no
C6 . C7 . 1.355(2) yes
C6 . O9 . 1.3103(18) yes
C7 . C8 . 1.4520(19) yes
C7 . C19 . 1.4622(19) yes
C8 . O10 . 1.2215(17) yes
O9 . H91 . 0.816 no
C11 . C12 . 1.391(2) yes
C11 . C16 . 1.389(2) yes
C12 . C13 . 1.384(2) yes
C12 . H121 . 0.926 no
C13 . C14 . 1.376(2) yes
C13 . H131 . 0.934 no
C14 . C15 . 1.371(3) yes
C14 . F17 . 1.3573(18) yes
C15 . C16 . 1.390(2) yes
C15 . H151 . 0.946 no
C16 . Cl18 . 1.7388(15) yes
C19 . O20 . 1.2590(18) yes
C19 . N21 . 1.3310(19) yes
N21 . C22 . 1.4738(17) yes
N21 . H211 . 0.850 no
C22 . C23 . 1.5335(18) yes
C22 . C27 . 1.5311(19) yes
C22 . C28 . 1.533(2) yes
C23 . C24 . 1.542(2) yes
C23 . H232 . 0.993 no
C23 . H231 . 0.981 no
C24 . C25 . 1.533(2) yes
C24 . C30 . 1.527(2) yes
C24 . H241 . 0.977 no
C25 . C26 . 1.534(2) yes
C25 . H252 . 0.956 no
C25 . H251 . 0.959 no
C26 . C27 . 1.538(2) yes
C26 . C31 . 1.532(3) yes
C26 . H261 . 0.975 no
C27 . H272 . 0.978 no
C27 . H271 . 0.981 no
C28 . C29 . 1.534(2) yes
C28 . H281 . 0.997 no
C28 . H282 . 0.985 no
C29 . C30 . 1.532(2) yes
C29 . C31 . 1.530(2) yes
C29 . H291 . 0.959 no
C30 . H301 . 0.979 no
C30 . H302 . 1.006 no
C31 . H311 . 0.955 no
C31 . H312 . 0.993 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
C2 . N1 . C5 . 116.85(11) yes
C2 . N1 . C8 . 120.79(11) yes
C5 . N1 . C8 . 111.25(11) yes
N1 . C2 . S3 . 104.82(9) yes
N1 . C2 . C11 . 114.46(11) yes
S3 . C2 . C11 . 110.18(9) yes
N1 . C2 . H21 . 109.4 no
S3 . C2 . H21 . 108.5 no
C11 . C2 . H21 . 109.3 no
C2 . S3 . C4 . 92.33(7) yes
S3 . C4 . C5 . 104.05(10) yes
S3 . C4 . H42 . 110.1 no
C5 . C4 . H42 . 111.3 no
S3 . C4 . H41 . 109.8 no
C5 . C4 . H41 . 112.7 no
H42 . C4 . H41 . 108.9 no
C4 . C5 . N1 . 106.03(12) yes
C4 . C5 . C6 . 116.64(12) yes
N1 . C5 . C6 . 101.75(11) yes
C4 . C5 . H51 . 109.3 no
N1 . C5 . H51 . 112.0 no
C6 . C5 . H51 . 110.8 no
C5 . C6 . C7 . 110.68(13) yes
C5 . C6 . O9 . 122.53(13) yes
C7 . C6 . O9 . 126.78(14) yes
C6 . C7 . C8 . 109.15(12) yes
C6 . C7 . C19 . 121.39(13) yes
C8 . C7 . C19 . 129.45(12) yes
C7 . C8 . N1 . 106.76(11) yes
C7 . C8 . O10 . 128.78(12) yes
N1 . C8 . O10 . 124.46(13) yes
C6 . O9 . H91 . 104.6 no
C2 . C11 . C12 . 121.51(13) yes
C2 . C11 . C16 . 120.71(13) yes
C12 . C11 . C16 . 117.77(13) yes
C11 . C12 . C13 . 121.67(14) yes
C11 . C12 . H121 . 118.8 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . C14 . 117.78(15) yes
C12 . C13 . H131 . 121.9 no
C14 . C13 . H131 . 120.3 no
C13 . C14 . C15 . 123.39(14) yes
C13 . C14 . F17 . 118.75(16) yes
C15 . C14 . F17 . 117.86(16) yes
C14 . C15 . C16 . 117.21(15) yes
C14 . C15 . H151 . 122.5 no
C16 . C15 . H151 . 120.2 no
C15 . C16 . C11 . 122.15(14) yes
C15 . C16 . Cl18 . 117.58(12) yes
C11 . C16 . Cl18 . 120.25(11) yes
C7 . C19 . O20 . 118.24(13) yes
C7 . C19 . N21 . 116.73(12) yes
O20 . C19 . N21 . 125.02(13) yes
C19 . N21 . C22 . 127.89(12) yes
C19 . N21 . H211 . 114.6 no
C22 . N21 . H211 . 117.4 no
N21 . C22 . C23 . 111.17(11) yes
N21 . C22 . C27 . 106.17(11) yes
C23 . C22 . C27 . 109.57(12) yes
N21 . C22 . C28 . 111.04(11) yes
C23 . C22 . C28 . 109.71(11) yes
C27 . C22 . C28 . 109.11(13) yes
C22 . C23 . C24 . 109.07(12) yes
C22 . C23 . H232 . 108.8 no
C24 . C23 . H232 . 109.6 no
C22 . C23 . H231 . 108.8 no
C24 . C23 . H231 . 110.2 no
H232 . C23 . H231 . 110.4 no
C23 . C24 . C25 . 109.50(13) yes
C23 . C24 . C30 . 109.30(12) yes
C25 . C24 . C30 . 109.81(15) yes
C23 . C24 . H241 . 109.2 no
C25 . C24 . H241 . 108.7 no
C30 . C24 . H241 . 110.2 no
C24 . C25 . C26 . 109.27(13) yes
C24 . C25 . H252 . 110.5 no
C26 . C25 . H252 . 109.9 no
C24 . C25 . H251 . 110.8 no
C26 . C25 . H251 . 109.2 no
H252 . C25 . H251 . 107.1 no
C25 . C26 . C27 . 109.12(14) yes
C25 . C26 . C31 . 109.99(15) yes
C27 . C26 . C31 . 109.27(14) yes
C25 . C26 . H261 . 109.6 no
C27 . C26 . H261 . 109.2 no
C31 . C26 . H261 . 109.6 no
C26 . C27 . C22 . 109.70(12) yes
C26 . C27 . H272 . 110.3 no
C22 . C27 . H272 . 108.6 no
C26 . C27 . H271 . 110.3 no
C22 . C27 . H271 . 109.2 no
H272 . C27 . H271 . 108.7 no
C22 . C28 . C29 . 109.57(12) yes
C22 . C28 . H281 . 107.9 no
C29 . C28 . H281 . 108.8 no
C22 . C28 . H282 . 110.5 no
C29 . C28 . H282 . 109.9 no
H281 . C28 . H282 . 110.1 no
C28 . C29 . C30 . 109.23(13) yes
C28 . C29 . C31 . 109.44(13) yes
C30 . C29 . C31 . 109.62(13) yes
C28 . C29 . H291 . 108.2 no
C30 . C29 . H291 . 111.1 no
C31 . C29 . H291 . 109.2 no
C29 . C30 . C24 . 109.82(13) yes
C29 . C30 . H301 . 108.6 no
C24 . C30 . H301 . 110.0 no
C29 . C30 . H302 . 109.9 no
C24 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 109.1 no
C26 . C31 . C29 . 109.38(14) yes
C26 . C31 . H311 . 110.5 no
C29 . C31 . H311 . 109.5 no
C26 . C31 . H312 . 109.5 no
C29 . C31 . H312 . 109.6 no
H311 . C31 . H312 . 108.3 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
N21 . H211 . O10 . 140 0.85 2.26 2.964(2) yes
O9 . H91 . O20 . 149 0.82 1.87 2.605(2) yes


