# CIF-file generated for BCTU in C2/c
#==============================================================================
data_global
#==============================================================================
# 0. AUDIT DETAILS
_audit_creation_date 'Jan 23 10:00:13 2012'
_audit_creation_method 'PLATON
option'
_audit_update_record
;
;
#===============================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name
;
'Prof.T.N.Guru Row'
;
_publ_contact_author_address
;
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore, 560 012
India
;
_publ_contact_author_email 'ssctng@sscu.iisc.ernet.in'
_publ_contact_author_fax '(91) 80 2360 1310'
_publ_contact_author_phone '(91) 80 2293 2796'
_publ_requested_journal 'Crystal Growth & Design'
_publ_requested_coeditor_name ?
_publ_contact_letter
;
Please consider this CIF submission for publication in
Crystal Growth & Design as a new-style paper.
All required files have been provided.
The manuscript has passed the checkcif tests and generates an acceptable
printcif output.
Yours sincerely
T. N. Guru Row.
;
#===============================================================================
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes
;
;
_journal_techeditor_code ?
_journal_techeditor_notes
;
;
_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
#===============================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
;
_publ_section_title_footnote
;
;
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
# author related footnote
loop_
_publ_author_name
_publ_author_address
'Amol G. Dikundwar'
;
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore 560 012, Karnataka
India
;
'Umesh D. Pete'
;
School of Chemical Sciences
North Maharashtra University
Jalgaon, 425001
India
;
'Chetan M. Zade'
;
School of Chemical Sciences
North Maharashtra University
Jalgaon, 425001
India
;
'Ratnamala S. Bendre'
;
School of Chemical Sciences
North Maharashtra University
Jalgaon, 425001
India
;
'T.N.Guru Row'
;
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore, 560 012
India
;
#===============================================================================
# 4. TEXT
_publ_section_synopsis
;
?
;
_publ_section_abstract
;
?
;
# Insert blank lines between paragraphs
_publ_section_comment
;
;
_publ_section_exptl_prep
;
?
;
_publ_section_exptl_refinement
;
;
_publ_section_references
;
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837--838.
Sheldrick, G.M. (1997). SHELXL97. University of G\"ottingen, Germany.
Spek, A.L. (2003). J. Appl. Cryst. 36, 7--13.
Watkin, D. M., Pearce, L. & Prout, C. K. (1993). CAMERON. Chemical
Crystallography Laboratory, University of Oxford, England.
;
_publ_section_acknowledgements
;
We thank the Department of Science and Technology, India, for use of the CCD
facility setup under the IRHPA-DST program at IISc.
;
_publ_section_figure_captions
;
Fig. 1.
View of the molecular structure of (I) showing the atom
labelling scheme. Displacement ellipsoids are showed at the 50%
probability level. H atoms are shown as small spheres of
arbitrary radii.
;
#===============================================================================
data_BCTU
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
;
benzoylcarvacryl thiourea
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C18 H20 N2 O2 S'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural ?
_chemical_formula_sum
'C18 H20 N2 O2 S'
_chemical_formula_iupac ?
_chemical_formula_weight 328.43
_chemical_compound_source 'see text'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#===============================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 23.4872(11)
_cell_length_b 10.7385(5)
_cell_length_c 13.6376(8)
_cell_angle_alpha 90
_cell_angle_beta 98.421(5)
_cell_angle_gamma 90
_cell_volume 3402.5(3)
_cell_formula_units_Z 8
_cell_measurement_temperature 110(1)
_cell_measurement_reflns_used 6316
_cell_measurement_theta_min 2.5
_cell_measurement_theta_max 25.0
_cell_special_details
;
;
_exptl_crystal_description 'block'
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.20
_exptl_crystal_size_rad ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.282
_exptl_crystal_density_method 'Not Measured'
_exptl_crystal_F_000 1392
_exptl_absorpt_coefficient_mu 0.201
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type 'multi-scan'
_exptl_absorpt_process_details 'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_absorpt_correction_T_min 0.9421
_exptl_absorpt_correction_T_max 0.9609
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details
;
;
_diffrn_ambient_temperature 110(1)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_probe 'x-ray'
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_source 'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device_type 'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method 'f\w scans'
_diffrn_reflns_number 6316
_diffrn_reflns_av_R_equivalents 0.0432
_diffrn_reflns_av_sigmaI/netI 0.0668
_diffrn_reflns_limit_h_min -27
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_theta_min 2.50
_diffrn_reflns_theta_max 24.99
_diffrn_reflns_theta_full 24.99
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_reduction_process
;
;
# number of unique reflections
_reflns_number_total 2963
# number of observed reflections (> n sig(I))
_reflns_number_gt 2212
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_cell_refinement 'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction 'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material 'WinGX (Farrugia, 1999)'
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 2963
_refine_ls_number_parameters 214
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0664
_refine_ls_R_factor_gt 0.0449
_refine_ls_wR_factor_ref 0.1031
_refine_ls_wR_factor_gt 0.0926
_refine_ls_goodness_of_fit_ref 1.006
_refine_ls_restrained_S_all 1.006
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.334
_refine_diff_density_min -0.298
_refine_diff_density_rms 0.055
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41793(2) 0.57367(5) 0.01563(5) 0.02278(18) Uani 1 1 d . . .
O1 O 0.53451(7) 0.89980(13) -0.03302(12) 0.0220(4) Uani 1 1 d . . .
O2 O 0.21757(7) 0.94384(14) 0.10121(12) 0.0236(4) Uani 1 1 d . . .
H2O H 0.1921 0.9315 0.0543 0.035 Uiso 1 1 calc R . .
N1 N 0.50567(8) 0.69644(15) -0.03847(14) 0.0164(4) Uani 1 1 d . . .
N2 N 0.43386(8) 0.81944(15) 0.01007(14) 0.0160(4) Uani 1 1 d . . .
C1 C 0.64471(10) 0.8149(2) -0.07696(19) 0.0239(6) Uani 1 1 d . . .
H1 H 0.6487 0.8725 -0.0255 0.029 Uiso 1 1 calc R . .
C2 C 0.69104(11) 0.7893(2) -0.1267(2) 0.0277(6) Uani 1 1 d . . .
H2 H 0.7265 0.8272 -0.1069 0.033 Uiso 1 1 calc R . .
C3 C 0.68416(11) 0.7077(2) -0.20530(19) 0.0275(6) Uani 1 1 d . . .
H3 H 0.7147 0.6929 -0.2401 0.033 Uiso 1 1 calc R . .
C4 C 0.63238(11) 0.6476(2) -0.23308(19) 0.0259(6) Uani 1 1 d . . .
H4 H 0.6282 0.5924 -0.2862 0.031 Uiso 1 1 calc R . .
C5 C 0.58685(10) 0.6693(2) -0.18192(17) 0.0220(5) Uani 1 1 d . . .
H5 H 0.5523 0.6271 -0.1995 0.026 Uiso 1 1 calc R . .
C6 C 0.59250(10) 0.75429(19) -0.10408(17) 0.0179(5) Uani 1 1 d . . .
C7 C 0.54282(10) 0.7919(2) -0.05513(17) 0.0176(5) Uani 1 1 d . . .
C8 C 0.45285(9) 0.70540(19) -0.00420(17) 0.0166(5) Uani 1 1 d . . .
C9 C 0.37758(9) 0.84574(18) 0.03602(17) 0.0154(5) Uani 1 1 d . . .
C10 C 0.37030(10) 0.86342(18) 0.13467(17) 0.0173(5) Uani 1 1 d . . .
C11 C 0.31482(10) 0.89530(19) 0.15137(17) 0.0185(5) Uani 1 1 d . . .
H11 H 0.3081 0.9073 0.2162 0.022 Uiso 1 1 calc R . .
C12 C 0.26978(10) 0.90953(18) 0.07542(18) 0.0183(5) Uani 1 1 d . . .
C13 C 0.27765(9) 0.89288(18) -0.02385(17) 0.0161(5) Uani 1 1 d . . .
C14 C 0.33239(10) 0.86036(18) -0.04051(17) 0.0171(5) Uani 1 1 d . . .
H14 H 0.3391 0.8479 -0.1053 0.021 Uiso 1 1 calc R . .
C15 C 0.41846(10) 0.8485(2) 0.21993(18) 0.0223(6) Uani 1 1 d . . .
H15 H 0.4542 0.8374 0.1919 0.027 Uiso 1 1 calc R . .
C16 C 0.42575(11) 0.9633(2) 0.28602(19) 0.0328(6) Uani 1 1 d . . .
H16A H 0.4308 1.0354 0.2466 0.049 Uiso 1 1 calc R . .
H16B H 0.4589 0.9530 0.3356 0.049 Uiso 1 1 calc R . .
H16C H 0.3921 0.9739 0.3176 0.049 Uiso 1 1 calc R . .
C17 C 0.40979(13) 0.7320(2) 0.2806(2) 0.0396(7) Uani 1 1 d . . .
H17A H 0.3764 0.7425 0.3128 0.059 Uiso 1 1 calc R . .
H17B H 0.4430 0.7194 0.3297 0.059 Uiso 1 1 calc R . .
H17C H 0.4046 0.6610 0.2375 0.059 Uiso 1 1 calc R . .
C18 C 0.22942(10) 0.9145(2) -0.10683(18) 0.0236(6) Uani 1 1 d . . .
H18A H 0.2430 0.9018 -0.1691 0.035 Uiso 1 1 calc R . .
H18B H 0.2156 0.9983 -0.1035 0.035 Uiso 1 1 calc R . .
H18C H 0.1987 0.8572 -0.1011 0.035 Uiso 1 1 calc R . .
H1N H 0.5178 0.6217 -0.0392 0.028(7) Uiso 1 1 d R . .
H2N H 0.4550 0.8845 0.0052 0.041(8) Uiso 1 1 d 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
S1 0.0134(3) 0.0149(3) 0.0414(4) 0.0035(3) 0.0087(3) 0.0006(2)
O1 0.0187(9) 0.0140(8) 0.0347(10) -0.0032(7) 0.0094(8) 0.0000(6)
O2 0.0106(9) 0.0291(9) 0.0322(10) -0.0019(8) 0.0065(8) 0.0020(7)
N1 0.0129(10) 0.0109(10) 0.0266(11) -0.0003(8) 0.0067(9) 0.0018(8)
N2 0.0110(10) 0.0130(10) 0.0243(11) -0.0004(8) 0.0038(9) -0.0005(8)
C1 0.0203(14) 0.0163(12) 0.0369(16) -0.0003(10) 0.0106(12) -0.0003(10)
C2 0.0178(14) 0.0183(13) 0.0498(18) 0.0028(12) 0.0137(13) -0.0007(10)
C3 0.0251(15) 0.0227(13) 0.0397(16) 0.0089(12) 0.0213(13) 0.0079(11)
C4 0.0314(16) 0.0233(13) 0.0246(14) 0.0011(11) 0.0096(12) 0.0057(11)
C5 0.0175(13) 0.0245(13) 0.0237(14) 0.0024(10) 0.0025(11) 0.0006(10)
C6 0.0174(13) 0.0121(11) 0.0257(14) 0.0058(10) 0.0074(11) 0.0030(9)
C7 0.0116(12) 0.0189(13) 0.0222(13) 0.0007(10) 0.0017(10) 0.0001(9)
C8 0.0118(12) 0.0192(12) 0.0185(12) 0.0004(10) 0.0014(10) 0.0020(9)
C9 0.0122(12) 0.0095(11) 0.0255(14) -0.0005(9) 0.0066(10) 0.0006(9)
C10 0.0149(13) 0.0127(11) 0.0240(13) -0.0006(9) 0.0023(11) -0.0014(9)
C11 0.0163(13) 0.0179(11) 0.0229(13) -0.0011(10) 0.0079(11) -0.0028(9)
C12 0.0120(12) 0.0116(11) 0.0329(14) 0.0002(10) 0.0085(11) -0.0016(9)
C13 0.0093(12) 0.0116(11) 0.0267(14) 0.0028(9) 0.0003(10) -0.0017(9)
C14 0.0189(13) 0.0116(11) 0.0209(13) 0.0003(9) 0.0030(11) -0.0024(9)
C15 0.0139(13) 0.0269(13) 0.0260(14) 0.0006(11) 0.0028(11) 0.0020(10)
C16 0.0265(16) 0.0377(15) 0.0310(15) -0.0055(12) -0.0059(12) 0.0031(12)
C17 0.0405(18) 0.0364(16) 0.0363(17) 0.0027(13) -0.0130(14) 0.0023(13)
C18 0.0167(13) 0.0225(13) 0.0310(15) 0.0023(11) 0.0017(11) 0.0012(10)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8 1.677(2) . ?
O1 C7 1.221(2) . ?
O2 C12 1.375(3) . ?
O2 H2O 0.8200 . ?
N1 C7 1.386(3) . ?
N1 C8 1.392(3) . ?
N1 H1N 0.8517 . ?
N2 C8 1.327(3) . ?
N2 C9 1.445(3) . ?
N2 H2N 0.8659 . ?
C1 C6 1.389(3) . ?
C1 C2 1.391(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.483(3) . ?
C9 C14 1.384(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.398(3) . ?
C10 C15 1.507(3) . ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(3) . ?
C13 C14 1.383(3) . ?
C13 C18 1.497(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.522(3) . ?
C15 C17 1.531(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O2 H2O 109.5 . . ?
C7 N1 C8 128.13(17) . . ?
C7 N1 H1N 118.3 . . ?
C8 N1 H1N 112.7 . . ?
C8 N2 C9 123.72(18) . . ?
C8 N2 H2N 121.6 . . ?
C9 N2 H2N 114.6 . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 C7 118.3(2) . . ?
C5 C6 C7 121.9(2) . . ?
O1 C7 N1 122.3(2) . . ?
O1 C7 C6 122.3(2) . . ?
N1 C7 C6 115.37(18) . . ?
N2 C8 N1 116.63(18) . . ?
N2 C8 S1 124.88(17) . . ?
N1 C8 S1 118.49(15) . . ?
C14 C9 C10 121.6(2) . . ?
C14 C9 N2 117.73(19) . . ?
C10 C9 N2 120.6(2) . . ?
C9 C10 C11 116.1(2) . . ?
C9 C10 C15 123.1(2) . . ?
C11 C10 C15 120.8(2) . . ?
C12 C11 C10 122.5(2) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
O2 C12 C11 117.0(2) . . ?
O2 C12 C13 121.9(2) . . ?
C11 C12 C13 121.1(2) . . ?
C14 C13 C12 116.6(2) . . ?
C14 C13 C18 122.2(2) . . ?
C12 C13 C18 121.1(2) . . ?
C13 C14 C9 122.2(2) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
C10 C15 C16 112.20(19) . . ?
C10 C15 C17 111.1(2) . . ?
C16 C15 C17 110.7(2) . . ?
C10 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.7(3) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C1 C6 C7 -174.9(2) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C4 C5 C6 C7 172.5(2) . . . . ?
C8 N1 C7 O1 6.0(4) . . . . ?
C8 N1 C7 C6 -172.5(2) . . . . ?
C1 C6 C7 O1 36.6(3) . . . . ?
C5 C6 C7 O1 -137.4(2) . . . . ?
C1 C6 C7 N1 -145.0(2) . . . . ?
C5 C6 C7 N1 41.1(3) . . . . ?
C9 N2 C8 N1 173.7(2) . . . . ?
C9 N2 C8 S1 -6.0(3) . . . . ?
C7 N1 C8 N2 3.6(3) . . . . ?
C7 N1 C8 S1 -176.61(18) . . . . ?
C8 N2 C9 C14 -87.9(3) . . . . ?
C8 N2 C9 C10 96.1(3) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
N2 C9 C10 C11 176.50(17) . . . . ?
C14 C9 C10 C15 -179.91(19) . . . . ?
N2 C9 C10 C15 -4.0(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C15 C10 C11 C12 -179.92(19) . . . . ?
C10 C11 C12 O2 -178.54(18) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
O2 C12 C13 C14 178.94(17) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
O2 C12 C13 C18 1.3(3) . . . . ?
C11 C12 C13 C18 -176.95(19) . . . . ?
C12 C13 C14 C9 -0.5(3) . . . . ?
C18 C13 C14 C9 177.10(19) . . . . ?
C10 C9 C14 C13 -0.1(3) . . . . ?
N2 C9 C14 C13 -176.13(18) . . . . ?
C9 C10 C15 C16 126.1(2) . . . . ?
C11 C10 C15 C16 -54.5(3) . . . . ?
C9 C10 C15 C17 -109.4(2) . . . . ?
C11 C10 C15 C17 70.1(3) . . . . ?
#===END