# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     
;
School of Chemistry,
The University of Edinburgh,
Joseph Black Building
The Kings Buildings
West mains road
Edinburgh, EH9 3JJ, UK.
;
_publ_contact_author_email       C.A.Cameron@sms.ed.ac.uk

_publ_contact_author_phone       '+44 (0)131 6504804'

#looking for refcif

_publ_contact_author_name        'Christopher Cameron'
loop_
_publ_author_name
'Hon Wai Lam'
D.Smith
W.Goundry

data_HL1005
_database_code_depnum_ccdc_archive 'CCDC 828301'
#TrackingRef 'HL1005.cif'

_audit_creation_date             11-04-19
_audit_creation_method           CRYSTALS_ver_14.11

_oxford_structure_analysis_title 'hl1005_03 in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_publ_section_exptl_refinement   
;
Check-cif alerts

Hydrogen atoms were located in a difference map and constrained to ride on
their parent atoms.

910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 12
911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.596 21

The collection strategy was refined to 100 % completeness out to 0.84 angstroms
with a redundancy of 5. Only a small number of reflections are missing out
of the total number of reflections observed.

Resolution and completeness statistics

#==============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#==============================================================================
Theta sin(th)/Lambda Complete Expected Measured Missing
#------------------------------------------------------------------------------
20.82 0.500 0.993 1667 1655 12
23.01 0.550 0.994 2235 2222 13
25.08 0.596 0.988 2842 2809 33
#----------------------------------------------------------- ACTA Min. Res. ---

230_ALERT_2_C Hirshfeld Test Diff for O8 -- C7 .. 5.93 su

No action taken.

128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n

No action taken.

760_ALERT_1_G CIF Contains no Torsion Angles ................. ?

No action taken.

929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not checked !

A ShelX weighting scheme was not used. No action taken.
;

_publ_section_exptl_prep         
;
?
;

#end of refcif
_cell_length_a                   6.0115(6)
_cell_length_b                   13.5318(14)
_cell_length_c                   19.6570(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.369(5)
_cell_angle_gamma                90
_cell_volume                     1598.6(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'

_cell_formula_units_Z            4

# Given Formula = C18 N1 O7
# Dc = 1.42 Fooo = 736.00 Mu = 1.14 M = 342.20
# Found Formula = C18 H14 N2 O6
# Dc = 1.47 FOOO = 736.00 Mu = 1.13 M = 354.32

_chemical_formula_sum            'C18 H14 N2 O6'
_chemical_formula_moiety         'C18 H14 N2 O6'
_chemical_compound_source        ?
_chemical_formula_weight         354.32

_cell_measurement_reflns_used    24981
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.113

# Sheldrick geometric approximatio 0.99 0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      100
_diffrn_reflns_number            2821
_reflns_number_total             2821
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 2821
# Theoretical number of reflections is about 5681

_diffrn_reflns_theta_min         1.827
_diffrn_reflns_theta_max         25.078
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        25.078
_diffrn_measured_fraction_theta_full 0.993

_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -7
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   1.66
_oxford_diffrn_Wilson_scale      27.04

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

_refine_diff_density_min         -0.30
_refine_diff_density_max         0.30

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

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         2809
_refine_ls_number_restraints     0
_refine_ls_number_parameters     235
_oxford_refine_ls_R_factor_ref   0.0605
_refine_ls_wR_factor_ref         0.1052
_refine_ls_goodness_of_fit_ref   0.8801
_refine_ls_shift/su_max          0.0003338
_refine_ls_shift/su_mean         0.0000309

# The values computed from all data
_oxford_reflns_number_all        2809
_refine_ls_R_factor_all          0.0605
_refine_ls_wR_factor_all         0.1052

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                1919
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_gt          0.0848

# 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    none # none, 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/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
18.6 30.5 17.9 7.19 1.52
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Siemens Industrial Automation, Inc (1996).
SADABS: Area-Detector Absorption Correction;: Madison, WI.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

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

# Replace last . with number of unfound hydrogen atomsattached 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
O1 O 0.6657(2) 0.12605(11) 0.60323(7) 0.0207 1.0000 Uani . . . . . .
C2 C 0.6052(3) 0.16301(16) 0.66714(10) 0.0204 1.0000 Uani . . . . . .
N3 N 0.5607(3) 0.26420(13) 0.66594(8) 0.0189 1.0000 Uani . . . . . .
C4 C 0.4617(4) 0.31560(16) 0.60695(10) 0.0230 1.0000 Uani . . . . . .
C5 C 0.4233(4) 0.41679(17) 0.63814(12) 0.0300 1.0000 Uani . . . . . .
O6 O 0.5886(3) 0.42283(11) 0.69335(8) 0.0278 1.0000 Uani . . . . . .
C7 C 0.6584(3) 0.33076(16) 0.71066(11) 0.0224 1.0000 Uani . . . . . .
O8 O 0.7815(3) 0.31499(12) 0.75849(7) 0.0277 1.0000 Uani . . . . . .
C9 C 0.5852(3) 0.10256(16) 0.71949(10) 0.0222 1.0000 Uani . . . . . .
C10 C 0.4741(3) 0.12844(15) 0.78351(10) 0.0196 1.0000 Uani . . . . . .
C11 C 0.5773(3) 0.10654(15) 0.84609(10) 0.0203 1.0000 Uani . . . . . .
C12 C 0.4663(3) 0.12781(15) 0.90507(10) 0.0190 1.0000 Uani . . . . . .
N13 N 0.5802(3) 0.10827(13) 0.97052(9) 0.0245 1.0000 Uani . . . . . .
O14 O 0.4727(3) 0.11392(12) 1.02307(7) 0.0293 1.0000 Uani . . . . . .
O15 O 0.7794(3) 0.08774(13) 0.97058(8) 0.0321 1.0000 Uani . . . . . .
C16 C 0.2556(3) 0.16851(16) 0.90490(11) 0.0217 1.0000 Uani . . . . . .
C17 C 0.1546(3) 0.19055(16) 0.84255(11) 0.0233 1.0000 Uani . . . . . .
C18 C 0.2625(3) 0.17134(16) 0.78247(11) 0.0220 1.0000 Uani . . . . . .
C19 C 0.8722(3) 0.15191(15) 0.58119(10) 0.0195 1.0000 Uani . . . . . .
O20 O 1.0090(2) 0.19051(12) 0.61780(7) 0.0266 1.0000 Uani . . . . . .
C21 C 0.8985(3) 0.12571(15) 0.50831(10) 0.0200 1.0000 Uani . . . . . .
C22 C 1.1027(3) 0.14281(15) 0.47868(11) 0.0220 1.0000 Uani . . . . . .
C23 C 1.1320(4) 0.12092(16) 0.41067(11) 0.0238 1.0000 Uani . . . . . .
C24 C 0.9595(4) 0.08023(16) 0.37226(11) 0.0237 1.0000 Uani . . . . . .
C25 C 0.7559(4) 0.06211(17) 0.40172(11) 0.0249 1.0000 Uani . . . . . .
C26 C 0.7249(3) 0.08575(16) 0.46930(10) 0.0223 1.0000 Uani . . . . . .
H41 H 0.5604 0.3162 0.5674 0.0279 1.0000 Uiso R . . . . .
H42 H 0.3170 0.2836 0.5952 0.0268 1.0000 Uiso R . . . . .
H51 H 0.2738 0.4211 0.6577 0.0377 1.0000 Uiso R . . . . .
H52 H 0.4456 0.4696 0.6036 0.0363 1.0000 Uiso R . . . . .
H91 H 0.6483 0.0372 0.7161 0.0245 1.0000 Uiso R . . . . .
H111 H 0.7235 0.0782 0.8474 0.0239 1.0000 Uiso R . . . . .
H161 H 0.1815 0.1810 0.9470 0.0258 1.0000 Uiso R . . . . .
H171 H 0.0061 0.2202 0.8411 0.0271 1.0000 Uiso R . . . . .
H181 H 0.1921 0.1853 0.7394 0.0258 1.0000 Uiso R . . . . .
H221 H 1.2211 0.1719 0.5064 0.0243 1.0000 Uiso R . . . . .
H231 H 1.2665 0.1338 0.3906 0.0281 1.0000 Uiso R . . . . .
H241 H 0.9790 0.0642 0.3255 0.0253 1.0000 Uiso R . . . . .
H251 H 0.6385 0.0322 0.3747 0.0335 1.0000 Uiso R . . . . .
H261 H 0.5866 0.0744 0.4889 0.0265 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0218(7) 0.0241(8) 0.0164(7) -0.0025(6) 0.0030(6) -0.0002(6)
C2 0.0215(10) 0.0230(11) 0.0167(10) -0.0032(8) 0.0004(8) 0.0015(8)
N3 0.0227(9) 0.0188(9) 0.0151(8) 0.0004(7) -0.0027(7) 0.0007(7)
C4 0.0242(11) 0.0273(12) 0.0173(10) 0.0040(9) -0.0030(8) -0.0007(9)
C5 0.0354(13) 0.0271(12) 0.0271(12) 0.0007(10) -0.0107(10) -0.0004(10)
O6 0.0352(9) 0.0213(8) 0.0265(8) -0.0015(6) -0.0071(7) -0.0024(7)
C7 0.0250(11) 0.0220(11) 0.0203(11) -0.0012(9) 0.0045(9) -0.0007(9)
O8 0.0313(8) 0.0320(9) 0.0195(8) -0.0015(7) -0.0066(6) 0.0007(7)
C9 0.0220(10) 0.0242(11) 0.0205(11) -0.0015(9) 0.0006(8) 0.0040(9)
C10 0.0235(10) 0.0161(10) 0.0195(10) -0.0001(8) 0.0023(8) -0.0021(8)
C11 0.0197(10) 0.0186(10) 0.0227(11) -0.0003(8) 0.0020(8) -0.0026(8)
C12 0.0240(10) 0.0170(10) 0.0160(10) 0.0005(8) -0.0029(8) -0.0054(8)
N13 0.0283(10) 0.0246(10) 0.0206(9) -0.0005(8) -0.0014(8) -0.0041(8)
O14 0.0369(9) 0.0333(9) 0.0180(8) -0.0001(7) 0.0047(7) -0.0016(7)
O15 0.0249(8) 0.0452(10) 0.0260(8) 0.0019(7) -0.0054(6) 0.0011(7)
C16 0.0232(11) 0.0210(11) 0.0211(11) -0.0020(8) 0.0050(8) -0.0035(8)
C17 0.0207(10) 0.0227(11) 0.0266(11) -0.0010(9) 0.0015(9) 0.0008(9)
C18 0.0242(11) 0.0228(11) 0.0190(10) 0.0027(8) -0.0014(8) 0.0001(9)
C19 0.0206(10) 0.0183(10) 0.0198(10) 0.0023(8) 0.0018(8) 0.0004(8)
O20 0.0239(8) 0.0340(9) 0.0219(8) -0.0036(7) -0.0009(6) -0.0030(7)
C21 0.0230(10) 0.0171(10) 0.0199(10) 0.0006(8) 0.0006(8) 0.0021(8)
C22 0.0214(10) 0.0190(10) 0.0255(11) 0.0019(9) -0.0003(8) 0.0011(8)
C23 0.0245(11) 0.0247(11) 0.0225(11) 0.0004(9) 0.0071(9) 0.0032(9)
C24 0.0305(11) 0.0215(11) 0.0192(10) -0.0006(9) 0.0008(9) 0.0046(9)
C25 0.0285(11) 0.0263(11) 0.0199(11) -0.0039(9) -0.0015(9) -0.0027(9)
C26 0.0236(11) 0.0222(11) 0.0211(11) 0.0010(9) 0.0017(8) -0.0011(9)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.20330(18)
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
O1 . C2 . 1.408(2) yes
O1 . C19 . 1.370(2) yes
C2 . N3 . 1.395(3) yes
C2 . C9 . 1.322(3) yes
N3 . C4 . 1.466(3) yes
N3 . C7 . 1.380(3) yes
C4 . C5 . 1.520(3) yes
C4 . H41 . 0.989 no
C4 . H42 . 0.994 no
C5 . O6 . 1.456(3) yes
C5 . H51 . 0.987 no
C5 . H52 . 0.997 no
O6 . C7 . 1.355(3) yes
C7 . O8 . 1.202(3) yes
C9 . C10 . 1.480(3) yes
C9 . H91 . 0.966 no
C10 . C11 . 1.396(3) yes
C10 . C18 . 1.398(3) yes
C11 . C12 . 1.382(3) yes
C11 . H111 . 0.959 no
C12 . N13 . 1.467(3) yes
C12 . C16 . 1.381(3) yes
N13 . O14 . 1.234(2) yes
N13 . O15 . 1.229(2) yes
C16 . C17 . 1.387(3) yes
C16 . H161 . 0.964 no
C17 . C18 . 1.386(3) yes
C17 . H171 . 0.978 no
C18 . H181 . 0.957 no
C19 . O20 . 1.200(2) yes
C19 . C21 . 1.488(3) yes
C21 . C22 . 1.390(3) yes
C21 . C26 . 1.390(3) yes
C22 . C23 . 1.385(3) yes
C22 . H221 . 0.969 no
C23 . C24 . 1.382(3) yes
C23 . H231 . 0.925 no
C24 . C25 . 1.388(3) yes
C24 . H241 . 0.955 no
C25 . C26 . 1.383(3) yes
C25 . H251 . 0.962 no
C26 . H261 . 0.937 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 . O1 . C19 . 116.54(16) yes
O1 . C2 . N3 . 112.78(17) yes
O1 . C2 . C9 . 120.33(19) yes
N3 . C2 . C9 . 126.80(19) yes
C2 . N3 . C4 . 123.57(17) yes
C2 . N3 . C7 . 123.45(17) yes
C4 . N3 . C7 . 110.65(17) yes
N3 . C4 . C5 . 99.84(16) yes
N3 . C4 . H41 . 112.7 no
C5 . C4 . H41 . 114.2 no
N3 . C4 . H42 . 108.3 no
C5 . C4 . H42 . 110.3 no
H41 . C4 . H42 . 111.0 no
C4 . C5 . O6 . 104.11(17) yes
C4 . C5 . H51 . 111.0 no
O6 . C5 . H51 . 108.5 no
C4 . C5 . H52 . 110.3 no
O6 . C5 . H52 . 111.5 no
H51 . C5 . H52 . 111.2 no
C5 . O6 . C7 . 109.71(16) yes
N3 . C7 . O6 . 108.39(17) yes
N3 . C7 . O8 . 128.9(2) yes
O6 . C7 . O8 . 122.74(19) yes
C2 . C9 . C10 . 124.5(2) yes
C2 . C9 . H91 . 118.0 no
C10 . C9 . H91 . 117.4 no
C9 . C10 . C11 . 119.91(19) yes
C9 . C10 . C18 . 120.96(18) yes
C11 . C10 . C18 . 119.08(19) yes
C10 . C11 . C12 . 118.79(19) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 121.5 no
C11 . C12 . N13 . 118.26(18) yes
C11 . C12 . C16 . 122.84(19) yes
N13 . C12 . C16 . 118.89(18) yes
C12 . N13 . O14 . 118.68(18) yes
C12 . N13 . O15 . 118.42(17) yes
O14 . N13 . O15 . 122.90(18) yes
C12 . C16 . C17 . 118.02(19) yes
C12 . C16 . H161 . 120.7 no
C17 . C16 . H161 . 121.3 no
C16 . C17 . C18 . 120.59(19) yes
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 119.9 no
C10 . C18 . C17 . 120.66(19) yes
C10 . C18 . H181 . 118.5 no
C17 . C18 . H181 . 120.8 no
O1 . C19 . O20 . 122.34(18) yes
O1 . C19 . C21 . 111.21(17) yes
O20 . C19 . C21 . 126.44(18) yes
C19 . C21 . C22 . 118.63(18) yes
C19 . C21 . C26 . 121.87(18) yes
C22 . C21 . C26 . 119.50(19) yes
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 118.4 no
C23 . C22 . H221 . 121.4 no
C22 . C23 . C24 . 120.1(2) yes
C22 . C23 . H231 . 120.3 no
C24 . C23 . H231 . 119.6 no
C23 . C24 . C25 . 120.0(2) yes
C23 . C24 . H241 . 120.6 no
C25 . C24 . H241 . 119.4 no
C24 . C25 . C26 . 120.0(2) yes
C24 . C25 . H251 . 119.1 no
C26 . C25 . H251 . 120.9 no
C21 . C26 . C25 . 120.19(19) yes
C21 . C26 . H261 . 119.9 no
C25 . C26 . H261 . 119.9 no

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 19/04/11 at 17:50:29
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 4,X'S) H ( 41,X'S) H ( 42,X'S)
RIDE C ( 5,X'S) H ( 51,X'S) H ( 52,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 17,X'S) H ( 171,X'S)
RIDE C ( 18,X'S) H ( 181,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE C ( 23,X'S) H ( 231,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 19/04/11 at 17:50:29
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;