#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/27/1502741.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1502741
loop_
_publ_author_name
'Hathwar, Venkatesha R.'
'Guru Row, Tayur N.'
_publ_contact_author
;
 Prof. Dr. T. N. Guru Row
 Solid State and Structural Chemistry Unit
 Indian Institute of Science
 Bangalore, 560 012
 India
;
_publ_section_title
;
 Nature of Cl···Cl intermolecular interactions via
 experimental and theoretical charge density analysis: correlation of
 polar flattening effects with geometry.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              13434
_journal_page_last               13441
_journal_paper_doi               10.1021/jp1100413
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C10 H8 Cl N O'
_chemical_formula_sum            'C10 H8 Cl N O'
_chemical_formula_weight         193.62
_chemical_name_common            '2-chloro-(quinolin-3-yl) methanol'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '02-Oct-10 T00:30:40-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                92.55(2)
_cell_angle_beta                 106.95(1)
_cell_angle_gamma                110.32(2)
_cell_formula_units_Z            2
_cell_length_a                   7.088(2)
_cell_length_b                   7.220(2)
_cell_length_c                   9.140(2)
_cell_measurement_reflns_used    1653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.13
_cell_measurement_theta_min      2.36
_cell_volume                     414.0(2)
_computing_cell_refinement       'SAINTPLUS (BRUKER-AXS)'
_computing_data_collection       'KAPPA APEX II (BRUKER-AXS)'
_computing_data_reduction        'SAINTPLUS (BRUKER-AXS)'
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'XD2006   (Volkov et al, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            76156
_diffrn_reflns_theta_full        50.13
_diffrn_reflns_theta_max         50.13
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.8733
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Bruker AXS, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0109
_refine_ls_R_Fsqd_factor         0.0168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0299
_reflns_number_gt                7701
_reflns_number_total             8707
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            jp1100413_si_002.cif
_cod_data_source_block           VCL1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1502741
#BEGIN Tags that were not found in dictionaries:
_atom_site_anharm_details
;
The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :
 
      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)
 
The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
CL(1) C(1) Z CL(1) N(1) Y
O(1) H(1O) Z O(1) C(10) Y
N(1) C(1) Z N(1) C(8) Y
C(1) N(1) Z C(1) C(2) Y
C(2) C(3) Z C(2) C(1) Y
C(3) H(3) Z C(3) C(2) Y
C(4) H(4) Z C(4) C(5) Y
C(5) H(5) Z C(5) C(4) Y
C(6) H(6) Z C(6) C(7) Y
C(7) H(7) Z C(7) C(6) Y
C(8) N(1) Z C(8) C(7) Y
C(9) C(3) Z C(9) C(8) Y
C(10) H(10A) Z C(10) H(10B) Y
H(1O) O(1) Z H(1O) C(10) Y
H(3) C(3) Z H(3) C(2) Y
H(4) C(4) Z H(4) C(9) Y
H(5) C(5) Z H(5) C(4) Y
H(6) C(6) Z H(6) C(7) Y
H(7) C(7) Z H(7) C(8) Y
H(10A) C(10) Z H(10A) H(10B) Y
H(10B) C(10) Z H(10B) H(10A) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
Cl(1) 7.0122(4) 0 0 0 -0.055(9) -0.139(12) -0.035(9) 0 -0.020(9) -0.040(9)
0.101(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.0462(15) 0.97(2) 0.97(2) 0.97(2)
0.97(2) 0.97(2)
O(1) 6.33(3) 0 0.002(4) -0.071(5) -0.073(6) -0.021(4) 0.004(3) 0.016(3)
0.058(4) 0.007(3) 0.050(5) -0.011(4) -0.016(4) 0.045(4) 0.006(4) 0.005(4)
-0.027(4) 0 0 0 0 0 0 0 0 0 0.9838(16) 1.00(2) 1.00(2) 1.00(2) 1.00(2) 1.00(2)
N(1) 5.17(3) 0 0.005(4) -0.088(5) -0.054(4) 0.054(4) -0.001(4) 0.038(3)
-0.110(5) -0.012(3) 0.124(6) 0.000(4) -0.002(4) 0.058(5) 0.001(4) -0.012(4)
-0.018(4) 0 0 0 0 0 0 0 0 0 0.9964(19) 1.007(17) 1.007(17) 1.007(17) 1.007(17)
1.007(17)
C(1) 4.00(2) 0 -0.009(7) 0.089(7) 0.021(6) 0.160(6) 0.002(5) -0.086(5)
-0.101(5) 0.012(5) 0.234(8) -0.001(6) 0.065(6) 0.201(7) 0.018(6) 0.013(6)
0.047(6) 0 0 0 0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
0.953(6)
C(2) 4.05(2) 0 0.009(6) -0.023(6) 0.034(7) 0.107(6) -0.010(5) 0.020(5)
-0.129(5) -0.008(5) 0.204(7) -0.013(6) -0.035(7) 0.196(7) 0.004(6) 0.003(6)
0.021(6) 0 0 0 0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
0.953(6)
C(3) 4.05(3) 0 -0.004(6) 0.016(7) -0.017(8) 0.109(6) 0.014(5) -0.037(5)
-0.172(5) 0.004(5) 0.234(8) 0.004(6) -0.014(7) 0.140(7) 0.004(6) 0.007(6)
0.024(6) 0 0 0 0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
0.953(6)
C(4) 4.10(3) 0 -0.019(7) 0.021(7) -0.008(8) 0.087(6) -0.004(5) -0.012(5)
-0.146(6) -0.002(5) 0.251(8) -0.023(7) 0.048(7) 0.140(7) 0.007(6) -0.021(7)
0.027(7) 0 0 0 0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
0.953(6)
C(5) 4.14(3) 0 0.001(7) 0.016(7) -0.031(8) 0.082(6) 0.003(5) 0.001(5) -0.189(6)
0.003(5) 0.229(8) -0.018(7) 0.020(7) 0.165(7) 0.001(7) 0.007(7) 0.004(7) 0 0 0
0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
C(6) 4.05(3) 0 0.015(7) 0.019(7) -0.003(8) 0.083(6) -0.010(5) -0.005(6)
-0.182(6) 0.004(6) 0.249(8) -0.003(6) -0.007(7) 0.155(7) -0.002(7) -0.006(7)
0.014(7) 0 0 0 0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
0.953(6)
C(7) 3.99(3) 0 -0.007(7) 0.029(7) -0.025(9) 0.094(6) -0.003(5) -0.026(5)
-0.150(5) 0.010(5) 0.247(8) -0.003(6) 0.030(7) 0.135(7) 0.002(7) 0.012(6)
0.040(7) 0 0 0 0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
0.953(6)
C(8) 4.09(2) 0 -0.006(7) -0.001(7) -0.036(7) 0.059(6) -0.009(5) -0.006(5)
-0.160(5) 0.010(5) 0.277(8) -0.013(6) -0.043(7) 0.175(7) 0.003(6) 0.002(6)
-0.005(6) 0 0 0 0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
0.953(6)
C(9) 4.00(2) 0 0.003(6) -0.006(7) 0.017(7) 0.094(5) -0.000(5) 0.019(5)
-0.152(5) -0.017(5) 0.227(7) 0.005(6) -0.029(7) 0.169(7) 0.007(6) -0.020(6)
-0.024(6) 0 0 0 0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
0.953(6)
C(10) 3.89(3) 0 0.025(6) 0.042(8) 0.034(8) 0.025(6) -0.013(5) -0.039(5)
-0.041(5) -0.014(5) 0.261(8) 0.008(6) -0.003(6) -0.024(7) -0.017(7) -0.001(6)
-0.222(7) 0 0 0 0 0 0 0 0 0 1.0133(10) 0.953(6) 0.953(6) 0.953(6) 0.953(6)
0.953(6)
H(1O) 0.774(12) 0 0 0 0.232(10) 0.135(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(3) 0.869(12) 0 0 0 0.138(9) 0.071(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2
H(4) 0.860(13) 0 0 0 0.148(9) 0.076(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2
H(5) 0.877(13) 0 0 0 0.150(9) 0.075(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2
H(6) 0.877(13) 0 0 0 0.150(8) 0.046(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2
H(7) 0.885(13) 0 0 0 0.130(11) 0.096(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(10A) 0.996(13) 0 0 0 0.165(9) 0.117(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(10B) 0.990(13) 0 0 0 0.143(9) 0.135(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
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_symmetry_multiplicity
Cl(1) Cl 0.012120(5) 0.841300(5) 0.144220(3) 0.014 1 2
O(1) O -0.55769(2) 0.63402(3) 0.29479(2) 0.015 1 2
N(1) N 0.20641(2) 0.81692(2) 0.426281(15) 0.01 1 2
C(1) C 0.020225(19) 0.79498(2) 0.331656(14) 0.01 1 2
C(2) C -0.173491(18) 0.736261(19) 0.366208(14) 0.009 1 2
C(3) C -0.160950(19) 0.69779(2) 0.514212(14) 0.01 1 2
C(4) C 0.06052(2) 0.68879(2) 0.778962(15) 0.012 1 2
C(5) C 0.25818(2) 0.71862(2) 0.881182(16) 0.013 1 2
C(6) C 0.43977(2) 0.78191(2) 0.832190(16) 0.013 1 2
C(7) C 0.42149(2) 0.81241(2) 0.681577(16) 0.012 1 2
C(8) C 0.219950(18) 0.783862(19) 0.575243(14) 0.009 1 2
C(9) C 0.037690(18) 0.722676(19) 0.623902(14) 0.009 1 2
C(10) C -0.379640(19) 0.71420(2) 0.244457(16) 0.011 1 2
H(1O) H -0.588254 0.740012 0.339017 0.027 1 2
H(3) H -0.303538 0.644926 0.545529 0.026 1 2
H(4) H -0.084242 0.635834 0.807519 0.029 1 2
H(5) H 0.276344 0.697581 0.999673 0.031 1 2
H(6) H 0.594719 0.803884 0.911256 0.029 1 2
H(7) H 0.555282 0.860222 0.63981 0.028 1 2
H(10A) H -0.365919 0.857543 0.205347 0.033 1 2
H(10B) H -0.403498 0.612175 0.142983 0.032 1 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(10) O(1) H(1O) 110.604(15) 1_555 1_555 1_555 yes
C(1) N(1) C(8) 117.381(11) 1_555 1_555 1_555 yes
CL(1) C(1) N(1) 115.579(9) 1_555 1_555 1_555 yes
CL(1) C(1) C(2) 118.059(9) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 126.360(11) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 116.242(10) 1_555 1_555 1_555 yes
C(1) C(2) C(10) 120.893(10) 1_555 1_555 1_555 yes
C(3) C(2) C(10) 122.853(10) 1_555 1_555 1_555 yes
C(2) C(3) C(9) 120.248(11) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 119.736(11) 1_555 1_555 1_555 yes
C(9) C(3) H(3) 119.997(11) 1_555 1_555 1_555 yes
C(5) C(4) C(9) 120.054(12) 1_555 1_555 1_555 yes
C(5) C(4) H(4) 123.943(12) 1_555 1_555 1_555 yes
C(9) C(4) H(4) 115.979(11) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 120.237(12) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 120.085(13) 1_555 1_555 1_555 yes
C(6) C(5) H(5) 119.660(12) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 120.885(12) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 120.622(13) 1_555 1_555 1_555 yes
C(7) C(6) H(6) 118.477(13) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 119.659(11) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 123.165(12) 1_555 1_555 1_555 yes
C(8) C(7) H(7) 117.168(12) 1_555 1_555 1_555 yes
N(1) C(8) C(7) 118.494(11) 1_555 1_555 1_555 yes
N(1) C(8) C(9) 121.724(11) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 119.783(11) 1_555 1_555 1_555 yes
C(3) C(9) C(4) 122.624(11) 1_555 1_555 1_555 yes
C(3) C(9) C(8) 118.009(11) 1_555 1_555 1_555 yes
C(4) C(9) C(8) 119.367(11) 1_555 1_555 1_555 yes
O(1) C(10) C(2) 112.706(12) 1_555 1_555 1_555 yes
O(1) C(10) H(10A) 112.435(12) 1_555 1_555 1_555 yes
O(1) C(10) H(10B) 107.782(13) 1_555 1_555 1_555 yes
C(2) C(10) H(10A) 109.493(11) 1_555 1_555 1_555 yes
C(2) C(10) H(10B) 108.428(11) 1_555 1_555 1_555 yes
H(10A) C(10) H(10B) 105.664(11) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CL(1) C(1) 1.74842(12) 1_555 1_555 yes
O(1) C(10) 1.41222(19) 1_555 1_555 yes
O(1) H(1O) 0.967 1_555 1_555 yes
N(1) C(1) 1.30075(17) 1_555 1_555 yes
N(1) C(8) 1.37427(17) 1_555 1_555 yes
C(1) C(2) 1.42304(16) 1_555 1_555 yes
C(2) C(3) 1.37688(17) 1_555 1_555 yes
C(2) C(10) 1.50776(17) 1_555 1_555 yes
C(3) C(9) 1.41599(16) 1_555 1_555 yes
C(3) H(3) 1.077 1_555 1_555 yes
C(4) C(5) 1.37537(18) 1_555 1_555 yes
C(4) C(9) 1.42107(17) 1_555 1_555 yes
C(4) H(4) 1.077 1_555 1_555 yes
C(5) C(6) 1.41833(19) 1_555 1_555 yes
C(5) H(5) 1.077 1_555 1_555 yes
C(6) C(7) 1.37969(19) 1_555 1_555 yes
C(6) H(6) 1.077 1_555 1_555 yes
C(7) C(8) 1.41281(16) 1_555 1_555 yes
C(7) H(7) 1.077 1_555 1_555 yes
C(8) C(9) 1.42049(16) 1_555 1_555 yes
C(10) H(10A) 1.092 1_555 1_555 yes
C(10) H(10B) 1.092 1_555 1_555 yes
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
H(1O) O(1) C(10) C(2) 92.987(17) 1_555 1_555 1_555 1_555 yes
H(1O) O(1) C(10) H(10A) -31.354(14) 1_555 1_555 1_555 1_555 yes
H(1O) O(1) C(10) H(10B) -147.405(19) 1_555 1_555 1_555 1_555 yes
C(8) N(1) C(1) CL(1) 179.357(17) 1_555 1_555 1_555 1_555 yes
C(8) N(1) C(1) C(2) -1.190(12) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(8) C(7) -178.170(19) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(8) C(9) 1.717(12) 1_555 1_555 1_555 1_555 yes
CL(1) C(1) C(2) C(3) 178.889(16) 1_555 1_555 1_555 1_555 yes
CL(1) C(1) C(2) C(10) 0.158(9) 1_555 1_555 1_555 1_555 yes
N(1) C(1) C(2) C(3) -0.553(13) 1_555 1_555 1_555 1_555 yes
N(1) C(1) C(2) C(10) -179.28(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(9) 1.768(11) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) H(3) -176.640(18) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(10) O(1) 173.462(18) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(10) H(10A) -60.596(13) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(10) H(10B) 54.228(12) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(10) O(1) -5.183(13) 1_555 1_555 1_555 1_555 yes
C(10) C(2) C(3) C(9) -179.529(19) 1_555 1_555 1_555 1_555 yes
C(10) C(2) C(3) H(3) 2.063(11) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(10) H(10A) 120.759(16) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(10) H(10B) -124.417(16) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(9) C(4) 178.787(19) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(9) C(8) -1.265(12) 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(9) C(4) -2.810(12) 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(9) C(8) 177.138(18) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(9) C(3) -178.91(2) 1_555 1_555 1_555 1_555 yes
C(9) C(4) C(5) C(6) -0.444(13) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(9) C(8) 1.147(13) 1_555 1_555 1_555 1_555 yes
C(9) C(4) C(5) H(5) 178.02(2) 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) C(6) 177.71(2) 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) H(5) -3.824(13) 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(9) C(3) 2.795(12) 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(9) C(8) -177.153(19) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) -0.732(14) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) H(6) -179.28(2) 1_555 1_555 1_555 1_555 yes
H(5) C(5) C(6) C(7) -179.20(2) 1_555 1_555 1_555 1_555 yes
H(5) C(5) C(6) H(6) 2.254(13) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) 1.170(13) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) H(7) -179.93(2) 1_555 1_555 1_555 1_555 yes
H(6) C(6) C(7) C(8) 179.75(2) 1_555 1_555 1_555 1_555 yes
H(6) C(6) C(7) H(7) -1.353(12) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) N(1) 179.444(19) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -0.445(12) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(8) N(1) 0.478(12) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(8) C(9) -179.411(19) 1_555 1_555 1_555 1_555 yes
N(1) C(8) C(9) C(3) -0.540(12) 1_555 1_555 1_555 1_555 yes
N(1) C(8) C(9) C(4) 179.410(19) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(3) 179.346(18) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(4) -0.705(12) 1_555 1_555 1_555 1_555 yes
#BEGIN Loops that were not found in dictionaries:
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_333
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_123
Cl(1) -0.00013(1) -0.00037(5) 0.00000 -0.00019(2) -0.00023(4) 0.00000 0.00000
0.00000 0.00000 0.00000
#END Loops that were not found in dictionaries
