#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/88/2238841.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2238841
loop_
_publ_author_name
'Fazal, E.'
'Kaur, Manpreet'
'Sudha, B. S.'
'Nagarajan, S.'
'Jasinski, Jerry P.'
_publ_section_title
;
 4-Chloro-3-methylphenyl quinoline-2-carboxylate
;
_journal_coeditor_code           BT6947
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1842
_journal_page_last               o1843
_journal_paper_doi               10.1107/S1600536813032017
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H12 Cl N O2'
_chemical_formula_moiety         'C17 H12 Cl N O2'
_chemical_formula_sum            'C17 H12 Cl N O2'
_chemical_formula_weight         297.73
_chemical_name_systematic
;
4-Chloro-3-methylphenyl quinoline-2-carboxylate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.75379(16)
_cell_length_b                   11.9658(3)
_cell_length_c                   14.9005(3)
_cell_measurement_reflns_used    4795
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.1695
_cell_measurement_theta_min      4.7358
_cell_volume                     1382.47(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8419
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.318
_diffrn_reflns_theta_min         4.740
_exptl_absorpt_coefficient_mu    2.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       irregular
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.189
_refine_ls_abs_structure_details
;
Flack parameter determined using 1081 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.009(10)
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.1134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2636
_reflns_number_total             2703
_reflns_threshold_expression     I>2\s(I)
_iucr_refine_instructions_details
;
TITL SNR-2 in P212121 #19
CELL 1.54184 7.753794 11.965849 14.900531 90 90 90
ZERR 4 0.000161 0.000264 0.000313 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Cl
UNIT 68 48 4 8 4
EQIV $1 0.5-X,-Y,-0.5+Z
L.S. 10
PLAN  10
HTAB C8 O1_$1
REM reset to P212121 #19
BOND $H
MORE -1
fmap 2
acta
CONF
OMIT 0 2 0
OMIT 2 0 6
OMIT 0 1 5
REM <HKL>I:\fazal\SNR-2\SNR-2-MK\snr-2.hkl</HKL>
WGHT    0.057400    0.113400
EXTI    0.003631
FVAR       8.03269
CL1   5    0.645464   -0.080681    0.895475    11.00000    0.04858    0.03397 =
         0.03117    0.01090   -0.00836   -0.00019
O1    4    0.357473    0.032860    0.505106    11.00000    0.05845    0.04046 =
         0.03556    0.01434   -0.01718   -0.02391
O2    4    0.559328    0.153773    0.552024    11.00000    0.04310    0.03160 =
         0.02094    0.00327   -0.00463   -0.00970
N1    3    0.362651    0.138290    0.339568    11.00000    0.02790    0.02011 =
         0.02415    0.00097   -0.00017   -0.00025
C1    1    0.444070    0.113352    0.492201    11.00000    0.03006    0.02497 =
         0.02348   -0.00059   -0.00180   -0.00021
C2    1    0.443105    0.183888    0.408230    11.00000    0.02667    0.02130 =
         0.02509    0.00002    0.00014    0.00283
C3    1    0.528078    0.288409    0.406102    11.00000    0.02976    0.02292 =
         0.02851   -0.00287   -0.00294   -0.00035
AFIX  43
H3    2    0.578722    0.317927    0.457474    11.00000   -1.20000
AFIX   0
C4    1    0.533665    0.344784    0.326455    11.00000    0.02989    0.01927 =
         0.03601    0.00002    0.00087   -0.00091
AFIX  43
H4    2    0.587970    0.413953    0.323043    11.00000   -1.20000
AFIX   0
C5    1    0.456821    0.297790    0.249375    11.00000    0.02557    0.01945 =
         0.02820    0.00174    0.00427    0.00398
C6    1    0.465137    0.348334    0.163122    11.00000    0.03448    0.02376 =
         0.03314    0.00635    0.00640    0.00320
AFIX  43
H6    2    0.521864    0.416184    0.155691    11.00000   -1.20000
AFIX   0
C7    1    0.389940    0.297289    0.091377    11.00000    0.04469    0.03250 =
         0.02564    0.00665    0.00597    0.00709
AFIX  43
H7    2    0.398678    0.329640    0.034809    11.00000   -1.20000
AFIX   0
C8    1    0.298533    0.195492    0.101810    11.00000    0.04075    0.03193 =
         0.02461   -0.00306   -0.00074    0.00597
AFIX  43
H8    2    0.246704    0.162253    0.052256    11.00000   -1.20000
AFIX   0
C9    1    0.286051    0.145923    0.184055    11.00000    0.03247    0.02214 =
         0.02823   -0.00108   -0.00016    0.00234
AFIX  43
H9    2    0.223255    0.080196    0.190522    11.00000   -1.20000
AFIX   0
C10   1    0.368472    0.194224    0.259770    11.00000    0.02470    0.01957 =
         0.02504    0.00040    0.00191    0.00398
C11   1    0.575420    0.094120    0.633235    11.00000    0.03198    0.02741 =
         0.02164    0.00248   -0.00485   -0.00821
C12   1    0.495785    0.136914    0.708416    11.00000    0.02773    0.02297 =
         0.02685    0.00004   -0.00378   -0.00161
AFIX  43
H12   2    0.429491    0.201439    0.703887    11.00000   -1.20000
AFIX   0
C13   1    0.514134    0.083743    0.791670    11.00000    0.02635    0.02539 =
         0.02467   -0.00091   -0.00210   -0.00470
C14   1    0.615756   -0.011884    0.793413    11.00000    0.03103    0.02490 =
         0.02365    0.00414   -0.00602   -0.00446
C15   1    0.697857   -0.054215    0.718318    11.00000    0.03377    0.02223 =
         0.03541   -0.00253   -0.00318    0.00045
AFIX  43
H15   2    0.766106   -0.117899    0.722645    11.00000   -1.20000
AFIX   0
C16   1    0.677146   -0.000416    0.636256    11.00000    0.03520    0.02990 =
         0.02627   -0.00698    0.00065   -0.00243
AFIX  43
H16   2    0.730497   -0.027478    0.584754    11.00000   -1.20000
AFIX   0
C17   1    0.426161    0.128133    0.874017    11.00000    0.03784    0.03754 =
         0.02676   -0.00043    0.00503    0.00030
AFIX 137
H17A  2    0.366378    0.195991    0.859404    11.00000   -1.50000
H17B  2    0.510663    0.142986    0.919570    11.00000   -1.50000
H17C  2    0.345178    0.073813    0.895745    11.00000   -1.50000
AFIX   0
HKLF 4
REM  SNR-2 in P212121 #19
REM R1 =  0.0320 for    2636 Fo > 4sig(Fo)  and  0.0329 for all    2703 data
REM    192 parameters refined using      0 restraints
END
WGHT      0.0573      0.1144
REM Highest difference peak  0.199,  deepest hole -0.189,  1-sigma level  0.044
Q1    1   0.5304 -0.0739  0.8978  11.00000  0.05    0.20
Q2    1   0.6791  0.0771  0.6422  11.00000  0.05    0.17
Q3    1   0.4598  0.1005  0.8348  11.00000  0.05    0.17
Q4    1   0.2843  0.0201  0.4752  11.00000  0.05    0.17
Q5    1   0.4513  0.0224  0.4923  11.00000  0.05    0.16
Q6    1   0.5364  0.1326  0.7542  11.00000  0.05    0.16
Q7    1   0.2866  0.2750  0.0978  11.00000  0.05    0.16
Q8    1   0.4560  0.1579  0.5531  11.00000  0.05    0.16
Q9    1   0.5388  0.3084  0.2847  11.00000  0.05    0.16
Q10   1   0.3603  0.1644  0.2152  11.00000  0.05    0.15
;
_cod_data_source_file            bt6947.cif
_cod_data_source_block           I
_cod_original_cell_volume        1382.48(5)
_cod_database_code               2238841
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_checksum              65764
_shelx_res_checksum              27939
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cl Cl1 0.64546(8) -0.08068(5) 0.89548(4) 0.03791(19) Uani d 1
O O1 0.3575(3) 0.03286(15) 0.50511(12) 0.0448(5) Uani d 1
O O2 0.5593(2) 0.15377(14) 0.55202(10) 0.0319(4) Uani d 1
N N1 0.3627(2) 0.13829(14) 0.33957(12) 0.0241(4) Uani d 1
C C1 0.4441(3) 0.11335(17) 0.49220(14) 0.0262(5) Uani d 1
C C2 0.4431(3) 0.18389(18) 0.40823(14) 0.0244(4) Uani d 1
C C3 0.5281(3) 0.28841(18) 0.40610(15) 0.0271(5) Uani d 1
H H3 0.5787 0.3179 0.4575 0.032 Uiso calc 1
C C4 0.5337(3) 0.34478(19) 0.32646(16) 0.0284(5) Uani d 1
H H4 0.5880 0.4140 0.3230 0.034 Uiso calc 1
C C5 0.4568(3) 0.29779(17) 0.24938(15) 0.0244(4) Uani d 1
C C6 0.4651(3) 0.34833(19) 0.16312(16) 0.0305(5) Uani d 1
H H6 0.5219 0.4162 0.1557 0.037 Uiso calc 1
C C7 0.3899(3) 0.2973(2) 0.09138(16) 0.0343(5) Uani d 1
H H7 0.3987 0.3296 0.0348 0.041 Uiso calc 1
C C8 0.2985(3) 0.1955(2) 0.10181(16) 0.0324(5) Uani d 1
H H8 0.2467 0.1623 0.0523 0.039 Uiso calc 1
C C9 0.2861(3) 0.14592(19) 0.18406(15) 0.0276(5) Uani d 1
H H9 0.2233 0.0802 0.1905 0.033 Uiso calc 1
C C10 0.3685(3) 0.19422(18) 0.25977(14) 0.0231(4) Uani d 1
C C11 0.5754(3) 0.09412(19) 0.63323(14) 0.0270(5) Uani d 1
C C12 0.4958(3) 0.13691(19) 0.70842(15) 0.0259(4) Uani d 1
H H12 0.4295 0.2014 0.7039 0.031 Uiso calc 1
C C13 0.5141(3) 0.08374(19) 0.79167(14) 0.0255(4) Uani d 1
C C14 0.6158(3) -0.01188(18) 0.79341(15) 0.0265(5) Uani d 1
C C15 0.6979(3) -0.05421(19) 0.71832(16) 0.0305(5) Uani d 1
H H15 0.7661 -0.1179 0.7226 0.037 Uiso calc 1
C C16 0.6771(3) -0.00042(19) 0.63626(15) 0.0305(5) Uani d 1
H H16 0.7305 -0.0275 0.5848 0.037 Uiso calc 1
C C17 0.4262(3) 0.1281(2) 0.87402(15) 0.0340(5) Uani d 1
H H17A 0.3664 0.1960 0.8594 0.051 Uiso calc 1
H H17B 0.5107 0.1430 0.9196 0.051 Uiso calc 1
H H17C 0.3452 0.0738 0.8957 0.051 Uiso calc 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.0486(3) 0.0340(3) 0.0312(3) -0.0002(3) -0.0084(2) 0.0109(2)
O1 0.0585(11) 0.0405(10) 0.0356(9) -0.0239(9) -0.0172(9) 0.0143(8)
O2 0.0431(9) 0.0316(8) 0.0209(7) -0.0097(7) -0.0046(7) 0.0033(6)
N1 0.0279(8) 0.0201(8) 0.0241(8) -0.0002(8) -0.0002(7) 0.0010(7)
C1 0.0301(10) 0.0250(11) 0.0235(10) -0.0002(9) -0.0018(9) -0.0006(8)
C2 0.0267(10) 0.0213(9) 0.0251(10) 0.0028(8) 0.0001(8) 0.0000(8)
C3 0.0298(11) 0.0229(10) 0.0285(11) -0.0003(8) -0.0029(9) -0.0029(9)
C4 0.0299(11) 0.0193(10) 0.0360(11) -0.0009(8) 0.0009(9) 0.0000(9)
C5 0.0256(10) 0.0194(9) 0.0282(10) 0.0040(8) 0.0043(8) 0.0017(8)
C6 0.0345(12) 0.0238(11) 0.0331(11) 0.0032(9) 0.0064(9) 0.0064(9)
C7 0.0447(14) 0.0325(12) 0.0256(11) 0.0071(10) 0.0060(10) 0.0066(9)
C8 0.0407(12) 0.0319(12) 0.0246(10) 0.0060(9) -0.0007(9) -0.0031(9)
C9 0.0325(10) 0.0221(10) 0.0282(11) 0.0023(9) -0.0002(9) -0.0011(9)
C10 0.0247(10) 0.0196(9) 0.0250(10) 0.0040(8) 0.0019(8) 0.0004(8)
C11 0.0320(10) 0.0274(11) 0.0216(10) -0.0082(9) -0.0049(8) 0.0025(8)
C12 0.0277(10) 0.0230(10) 0.0269(10) -0.0016(9) -0.0038(8) 0.0000(9)
C13 0.0264(10) 0.0254(10) 0.0247(10) -0.0047(9) -0.0021(8) -0.0009(9)
C14 0.0310(11) 0.0249(10) 0.0236(9) -0.0045(9) -0.0060(8) 0.0041(8)
C15 0.0338(12) 0.0222(11) 0.0354(12) 0.0004(9) -0.0032(9) -0.0025(9)
C16 0.0352(12) 0.0299(11) 0.0263(10) -0.0024(9) 0.0007(9) -0.0070(9)
C17 0.0378(12) 0.0375(12) 0.0268(11) 0.0003(10) 0.0050(9) -0.0004(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O2 C11 116.31(17)
C2 N1 C10 117.25(18)
O1 C1 O2 123.8(2)
O1 C1 C2 125.7(2)
O2 C1 C2 110.48(18)
N1 C2 C1 114.51(18)
N1 C2 C3 124.7(2)
C3 C2 C1 120.73(19)
C2 C3 H3 120.9
C4 C3 C2 118.1(2)
C4 C3 H3 120.9
C3 C4 H4 120.1
C3 C4 C5 119.8(2)
C5 C4 H4 120.1
C4 C5 C6 123.2(2)
C4 C5 C10 117.5(2)
C6 C5 C10 119.4(2)
C5 C6 H6 120.0
C7 C6 C5 119.9(2)
C7 C6 H6 120.0
C6 C7 H7 119.6
C6 C7 C8 120.9(2)
C8 C7 H7 119.6
C7 C8 H8 119.8
C9 C8 C7 120.5(2)
C9 C8 H8 119.8
C8 C9 H9 119.8
C8 C9 C10 120.3(2)
C10 C9 H9 119.8
N1 C10 C5 122.49(19)
N1 C10 C9 118.53(19)
C9 C10 C5 119.0(2)
C12 C11 O2 118.0(2)
C12 C11 C16 122.3(2)
C16 C11 O2 119.6(2)
C11 C12 H12 119.8
C11 C12 C13 120.4(2)
C13 C12 H12 119.8
C12 C13 C17 121.1(2)
C14 C13 C12 116.6(2)
C14 C13 C17 122.3(2)
C13 C14 Cl1 118.67(17)
C15 C14 Cl1 118.13(17)
C15 C14 C13 123.2(2)
C14 C15 H15 120.4
C14 C15 C16 119.2(2)
C16 C15 H15 120.4
C11 C16 C15 118.3(2)
C11 C16 H16 120.9
C15 C16 H16 120.9
C13 C17 H17A 109.5
C13 C17 H17B 109.5
C13 C17 H17C 109.5
H17A C17 H17B 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C14 1.745(2)
O1 C1 1.190(3)
O2 C1 1.352(3)
O2 C11 1.410(2)
N1 C2 1.317(3)
N1 C10 1.365(3)
C1 C2 1.509(3)
C2 C3 1.414(3)
C3 H3 0.9300
C3 C4 1.366(3)
C4 H4 0.9300
C4 C5 1.411(3)
C5 C6 1.422(3)
C5 C10 1.424(3)
C6 H6 0.9300
C6 C7 1.362(4)
C7 H7 0.9300
C7 C8 1.418(4)
C8 H8 0.9300
C8 C9 1.365(3)
C9 H9 0.9300
C9 C10 1.420(3)
C11 C12 1.378(3)
C11 C16 1.380(3)
C12 H12 0.9300
C12 C13 1.401(3)
C13 C14 1.390(3)
C13 C17 1.501(3)
C14 C15 1.383(3)
C15 H15 0.9300
C15 C16 1.391(3)
C16 H16 0.9300
C17 H17A 0.9600
C17 H17B 0.9600
C17 H17C 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 O1 2_554 0.93 2.57 3.317(3) 137.9
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
Cl1 C14 C15 C16 -179.57(17)
O1 C1 C2 N1 -13.1(3)
O1 C1 C2 C3 168.7(2)
O2 C1 C2 N1 166.49(19)
O2 C1 C2 C3 -11.7(3)
O2 C11 C12 C13 -177.10(18)
O2 C11 C16 C15 176.69(19)
N1 C2 C3 C4 -2.7(3)
C1 O2 C11 C12 -102.0(2)
C1 O2 C11 C16 81.7(3)
C1 C2 C3 C4 175.29(19)
C2 N1 C10 C5 -0.1(3)
C2 N1 C10 C9 178.66(19)
C2 C3 C4 C5 -0.4(3)
C3 C4 C5 C6 -176.53(19)
C3 C4 C5 C10 2.9(3)
C4 C5 C6 C7 179.0(2)
C4 C5 C10 N1 -2.8(3)
C4 C5 C10 C9 178.5(2)
C5 C6 C7 C8 1.9(4)
C6 C5 C10 N1 176.7(2)
C6 C5 C10 C9 -2.0(3)
C6 C7 C8 C9 -0.8(4)
C7 C8 C9 C10 -1.7(4)
C8 C9 C10 N1 -175.7(2)
C8 C9 C10 C5 3.1(3)
C10 N1 C2 C1 -175.21(17)
C10 N1 C2 C3 2.9(3)
C10 C5 C6 C7 -0.4(3)
C11 O2 C1 O1 0.7(3)
C11 O2 C1 C2 -178.92(17)
C11 C12 C13 C14 0.3(3)
C11 C12 C13 C17 -179.1(2)
C12 C11 C16 C15 0.6(3)
C12 C13 C14 Cl1 179.22(16)
C12 C13 C14 C15 0.6(3)
C13 C14 C15 C16 -0.9(3)
C14 C15 C16 C11 0.3(3)
C16 C11 C12 C13 -0.9(3)
C17 C13 C14 Cl1 -1.4(3)
C17 C13 C14 C15 180.0(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139086193