# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1452398'
_audit_update_record             
;
2016-02-25 deposited with the CCDC.
2016-05-05 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                   9.0171(5)
_cell_length_b                   11.0071(6)
_cell_length_c                   23.9483(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2376.92(13)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  ?
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+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,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 0.0181 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'
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'


_cell_formula_units_Z            8

# Given Formula = C12 H15 N1 O2 
# Dc =      1.15 Fooo =   1008.00 Mu =      6.29 M =    205.26
# Found Formula = C16 H15 N1 O1 
# Dc =      1.33 FOOO =   1008.00 Mu =      6.48 M =    237.30

_chemical_formula_sum            'C16 H15 N1 O1'
_chemical_formula_moiety         'C16 H15 N1 O1'
_chemical_compound_source        ?
_chemical_formula_weight         237.30


_cell_measurement_reflns_used    73
_cell_measurement_theta_min      5
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_max          0.400

_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.648

# Sheldrick geometric approximatio 0.82 0.97 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_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      123
_diffrn_reflns_number            13538
_reflns_number_total             2414
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2414 
# Theoretical number of reflections is about 4858 


_diffrn_reflns_theta_min         6.144
_diffrn_reflns_theta_max         74.581
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        73.089
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   1.28
_oxford_diffrn_Wilson_scale      1.38

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

_refine_diff_density_min         -0.24
_refine_diff_density_max         0.25


# 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         1991
_refine_ls_number_restraints     4
_refine_ls_number_parameters     169
_oxford_refine_ls_R_factor_ref   0.0415
_refine_ls_wR_factor_ref         0.0445
_refine_ls_goodness_of_fit_ref   0.8911
_refine_ls_shift/su_max          0.0002166
_refine_ls_shift/su_mean         0.0000272


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2408
_refine_ls_R_factor_all          0.0518
_refine_ls_wR_factor_all         0.0556

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2099
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_gt          0.0465

# 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 F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept pure Unit Weights for F-squared refinements 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;

# 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
H2 H 0.6540 0.5953 0.4179 0.0238 1.0000 Uiso R . . . . .
H3 H 0.8021 0.6759 0.3518 0.0254 1.0000 Uiso R . . . . .
H4 H 0.7883 0.5949 0.2580 0.0291 1.0000 Uiso R . . . . .
H5 H 0.6258 0.4364 0.2395 0.0284 1.0000 Uiso R . . . . .
H6 H 0.3705 0.3379 0.2739 0.0226 1.0000 Uiso R . . . . .
H7 H 0.5102 0.2498 0.2800 0.0230 1.0000 Uiso R . . . . .
H8 H 0.3156 0.1676 0.3293 0.0238 1.0000 Uiso R . . . . .
H9 H 0.4401 0.2095 0.3727 0.0227 1.0000 Uiso R . . . . .
H10 H 0.0682 0.2351 0.3397 0.0244 1.0000 Uiso R . . . . .
H11 H -0.1126 0.3671 0.3764 0.0257 1.0000 Uiso R . . . . .
H12 H -0.0339 0.5215 0.4389 0.0271 1.0000 Uiso R . . . . .
H13 H 0.2187 0.5447 0.4629 0.0235 1.0000 Uiso R . . . . .
H16 H 0.4591 0.4960 0.4507 0.0204 1.0000 Uiso R . . . . .
H17 H 0.3387(18) 0.273(2) 0.4917(10) 0.0500 1.0000 Uiso D . . . . .
H18 H 0.478(2) 0.208(2) 0.5132(9) 0.0500 1.0000 Uiso D . . . . .
O1 O 0.66359(13) 0.30505(13) 0.45471(6) 0.0253 1.0000 Uani . . . . . .
N1 N 0.43950(17) 0.26394(15) 0.49170(7) 0.0199 1.0000 Uani D . . . . .
C1 C 0.55064(18) 0.46566(16) 0.37294(7) 0.0159 1.0000 Uani . . . . . .
C2 C 0.64847(19) 0.56228(16) 0.38254(8) 0.0186 1.0000 Uani . . . . . .
C3 C 0.7368(2) 0.61088(17) 0.34111(8) 0.0212 1.0000 Uani . . . . . .
C4 C 0.7277(2) 0.56306(18) 0.28750(8) 0.0239 1.0000 Uani . . . . . .
C5 C 0.6314(2) 0.46765(17) 0.27721(8) 0.0219 1.0000 Uani . . . . . .
C6 C 0.54269(19) 0.41596(16) 0.31893(7) 0.0170 1.0000 Uani . . . . . .
C7 C 0.44773(19) 0.30892(17) 0.30051(7) 0.0187 1.0000 Uani . . . . . .
C8 C 0.36470(19) 0.23824(16) 0.34569(8) 0.0182 1.0000 Uani . . . . . .
C9 C 0.2488(2) 0.31537(16) 0.37370(7) 0.0168 1.0000 Uani . . . . . .
C10 C 0.09832(19) 0.30055(17) 0.36212(8) 0.0190 1.0000 Uani . . . . . .
C11 C -0.00763(19) 0.37737(18) 0.38564(8) 0.0217 1.0000 Uani . . . . . .
C12 C 0.0370(2) 0.46865(17) 0.42190(8) 0.0208 1.0000 Uani . . . . . .
C13 C 0.18733(19) 0.48322(16) 0.43446(8) 0.0184 1.0000 Uani . . . . . .
C14 C 0.29342(18) 0.40769(16) 0.41009(8) 0.0160 1.0000 Uani . . . . . .
C15 C 0.52928(18) 0.32409(16) 0.45681(7) 0.0166 1.0000 Uani D . . . . .
C16 C 0.45637(19) 0.42678(16) 0.42275(7) 0.0158 1.0000 Uani . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0098(6) 0.0331(8) 0.0330(7) 0.0094(6) -0.0004(5) 0.0030(5)
N1 0.0141(7) 0.0213(8) 0.0243(8) 0.0049(6) 0.0002(6) -0.0006(6)
C1 0.0097(8) 0.0156(8) 0.0224(9) 0.0012(7) -0.0009(7) 0.0031(7)
C2 0.0126(8) 0.0183(8) 0.0248(9) -0.0008(7) -0.0020(7) 0.0014(7)
C3 0.0118(8) 0.0187(9) 0.0332(10) 0.0030(8) -0.0014(8) -0.0013(7)
C4 0.0160(9) 0.0279(10) 0.0279(9) 0.0077(8) 0.0025(8) -0.0010(8)
C5 0.0170(9) 0.0275(10) 0.0213(9) 0.0002(8) 0.0005(7) 0.0006(8)
C6 0.0111(8) 0.0164(8) 0.0234(9) 0.0011(7) -0.0007(7) 0.0030(7)
C7 0.0149(8) 0.0197(9) 0.0214(9) -0.0026(7) -0.0006(7) 0.0007(7)
C8 0.0144(8) 0.0150(8) 0.0253(10) -0.0021(7) -0.0020(7) -0.0013(7)
C9 0.0128(7) 0.0161(8) 0.0217(8) 0.0040(7) -0.0004(7) 0.0001(7)
C10 0.0145(8) 0.0197(9) 0.0229(9) 0.0034(7) -0.0018(7) -0.0033(7)
C11 0.0102(8) 0.0268(10) 0.0282(10) 0.0093(8) -0.0009(7) -0.0010(7)
C12 0.0130(8) 0.0203(9) 0.0289(10) 0.0075(8) 0.0048(7) 0.0038(7)
C13 0.0140(8) 0.0167(8) 0.0245(9) 0.0024(7) 0.0020(7) 0.0020(7)
C14 0.0101(8) 0.0144(8) 0.0234(9) 0.0035(7) -0.0004(7) 0.0002(7)
C15 0.0120(8) 0.0170(8) 0.0207(9) -0.0016(7) -0.0023(7) -0.0004(7)
C16 0.0106(8) 0.0156(8) 0.0213(9) -0.0011(7) 0.0000(7) 0.0011(7)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.8555(16)
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
H2 . C2 . 0.923 no
H3 . C3 . 0.961 no
H4 . C4 . 0.960 no
H5 . C5 . 0.967 no
H6 . C7 . 0.996 no
H7 . C7 . 0.991 no
H8 . C8 . 0.977 no
H9 . C8 . 0.991 no
H10 . C10 . 0.938 no
H11 . C11 . 0.979 no
H12 . C12 . 0.955 no
H13 . C13 . 1.002 no
H16 . C16 . 1.015 no
H17 . N1 . 0.914(16) no
H18 . N1 . 0.876(16) no
O1 . C15 . 1.230(2) yes
N1 . C15 . 1.339(2) yes
C1 . C2 . 1.401(2) yes
C1 . C6 . 1.406(2) yes
C1 . C16 . 1.526(2) yes
C2 . C3 . 1.380(3) yes
C3 . C4 . 1.390(3) yes
C4 . C5 . 1.385(3) yes
C5 . C6 . 1.400(3) yes
C6 . C7 . 1.522(2) yes
C7 . C8 . 1.529(2) yes
C8 . C9 . 1.504(2) yes
C9 . C10 . 1.394(2) yes
C9 . C14 . 1.398(2) yes
C10 . C11 . 1.395(3) yes
C11 . C12 . 1.388(3) yes
C12 . C13 . 1.398(2) yes
C13 . C14 . 1.395(2) yes
C14 . C16 . 1.515(2) yes
C15 . C16 . 1.541(2) 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
H17 . N1 . H18 . 118.3(19) no
H17 . N1 . C15 . 123.2(13) no
H18 . N1 . C15 . 118.1(13) no
C2 . C1 . C6 . 118.58(16) yes
C2 . C1 . C16 . 115.82(15) yes
C6 . C1 . C16 . 125.56(15) yes
C1 . C2 . H2 . 118.9 no
C1 . C2 . C3 . 122.68(17) yes
H2 . C2 . C3 . 118.4 no
H3 . C3 . C2 . 116.8 no
H3 . C3 . C4 . 124.3 no
C2 . C3 . C4 . 118.88(17) yes
H4 . C4 . C3 . 120.6 no
H4 . C4 . C5 . 120.2 no
C3 . C4 . C5 . 119.24(17) yes
H5 . C5 . C4 . 117.9 no
H5 . C5 . C6 . 119.5 no
C4 . C5 . C6 . 122.64(18) yes
C1 . C6 . C5 . 117.98(16) yes
C1 . C6 . C7 . 126.62(16) yes
C5 . C6 . C7 . 115.40(16) yes
C6 . C7 . H6 . 109.3 no
C6 . C7 . H7 . 109.4 no
H6 . C7 . H7 . 106.9 no
C6 . C7 . C8 . 117.67(15) yes
H6 . C7 . C8 . 105.8 no
H7 . C7 . C8 . 107.2 no
C7 . C8 . H9 . 106.8 no
C7 . C8 . H8 . 110.0 no
H9 . C8 . H8 . 108.7 no
C7 . C8 . C9 . 111.64(14) yes
H9 . C8 . C9 . 111.5 no
H8 . C8 . C9 . 108.2 no
C8 . C9 . C10 . 121.42(16) yes
C8 . C9 . C14 . 119.21(15) yes
C10 . C9 . C14 . 119.29(16) yes
C9 . C10 . H10 . 119.0 no
C9 . C10 . C11 . 121.01(17) yes
H10 . C10 . C11 . 119.9 no
H11 . C11 . C10 . 120.0 no
H11 . C11 . C12 . 120.4 no
C10 . C11 . C12 . 119.56(16) yes
H12 . C12 . C11 . 120.9 no
H12 . C12 . C13 . 119.1 no
C11 . C12 . C13 . 119.92(17) yes
H13 . C13 . C12 . 119.8 no
H13 . C13 . C14 . 119.6 no
C12 . C13 . C14 . 120.43(17) yes
C9 . C14 . C13 . 119.77(16) yes
C9 . C14 . C16 . 120.33(15) yes
C13 . C14 . C16 . 119.90(16) yes
N1 . C15 . O1 . 122.46(17) yes
N1 . C15 . C16 . 115.79(14) yes
O1 . C15 . C16 . 121.56(16) yes
C15 . C16 . C1 . 112.44(14) yes
C15 . C16 . C14 . 114.71(14) yes
C1 . C16 . C14 . 115.01(15) yes
C15 . C16 . H16 . 101.0 no
C1 . C16 . H16 . 107.0 no
C14 . C16 . H16 . 105.1 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
C8 . H9 . C15 . 125.75(6) 0.991 2.508 3.190(3) yes
N1 . H17 . O1 4_456 132.0(17) 0.914 2.208 2.901(3) yes
N1 . H18 . C12 4_556 168.2(18) 0.876 2.545 3.407(3) yes


_iucr_refine_instructions_details 
;
#
# Punched on 10/02/16 at 11:57:10
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT H    (   17 ,X'S)  UNTIL H    (   18 ) 
CONT O    (    1 ,X'S,U'S)  UNTIL C    (   16 ) 
RIDE C   (   2,X'S) H   (   2,X'S) 
RIDE C   (   3,X'S) H   (   3,X'S) 
RIDE C   (   4,X'S) H   (   4,X'S) 
RIDE C   (   5,X'S) H   (   5,X'S) 
RIDE C   (   7,X'S) H   (   6,X'S) H   (   7,X'S) 
RIDE C   (   8,X'S) H   (   9,X'S) H   (   8,X'S) 
RIDE C   (  10,X'S) H   (  10,X'S) 
RIDE C   (  11,X'S) H   (  11,X'S) 
RIDE C   (  12,X'S) H   (  12,X'S) 
RIDE C   (  13,X'S) H   (  13,X'S) 
RIDE C   (  16,X'S) H   (  16,X'S) 
END                                                                             
#
# Punched on 10/02/16 at 11:57:10
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM            H2-N-R 
DIST 0.86, 0.02 = 
CONT N ( 1) TO H(17) 
CONT N ( 1) TO H(18) 
REST 0.025, 0.002 = H(17,U[ISO]) 
REST 0.025, 0.002 = H(18,U[ISO]) 
ANGLE 120.0, 2.0 = 
CONT C(15) TO N ( 1) TO H(17) 
CONT C(15) TO N ( 1) TO H(18) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_chemical_name_systematic        'Cyheptamiede Form-III'
_exptl_crystal_recrystallization_method 'Vapour Deposition'
