#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/56/1505689.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_1505689
loop_
_publ_author_name
'Saha, Satyen'
'Hamaguchi, Hiro-o'
_publ_section_title
;
 Effect of water on the molecular structure and arrangement of
 nitrile-functionalized ionic liquids.
;
_journal_issue                   6
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              2777
_journal_page_last               2781
_journal_paper_doi               10.1021/jp053817t
_journal_volume                  110
_journal_year                    2006
_chemical_formula_moiety         'C8 H12 Cl N3 '
_chemical_formula_sum            'C8 H12 Cl N3'
_chemical_formula_weight         185.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.383(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.745(4)
_cell_length_b                   10.993(5)
_cell_length_c                   10.410(5)
_cell_measurement_reflns_used    2513
_cell_measurement_temperature    148.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     977.5(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.6685
_diffrn_measured_fraction_theta_max 0.6685
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5327
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             392.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1583
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                4319
_reflns_number_total             5326
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jp053817tsi20050712_032426.cif
_cod_data_source_block           '__nbmimCl'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C8 H12 Cl N3 '
_cod_database_code               1505689
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
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
Cl(1) Cl -0.21176(6) 0.09615(4) -0.02529(5) 0.0257(2) Uani 1.00 1 d
N(1) N 0.1603(2) 0.2642(1) 0.2573(2) 0.0213(4) Uani 1.00 1 d
N(3) N 0.3856(2) 0.1956(1) 0.2397(2) 0.0220(4) Uani 1.00 1 d
N(11) N -0.3291(3) 0.5888(2) -0.0334(2) 0.0395(5) Uani 1.00 1 d
C(2) C 0.2323(3) 0.1804(2) 0.1994(2) 0.0218(5) Uani 1.00 1 d
C(4) C 0.4124(3) 0.2921(2) 0.3255(2) 0.0272(5) Uani 1.00 1 d
C(5) C 0.2731(3) 0.3348(2) 0.3364(2) 0.0257(5) Uani 1.00 1 d
C(7) C -0.0089(3) 0.2812(2) 0.2355(2) 0.0259(5) Uani 1.00 1 d
C(8) C -0.0595(3) 0.3908(2) 0.1475(2) 0.0287(5) Uani 1.00 1 d
C(9) C -0.2378(3) 0.4001(2) 0.1154(2) 0.0259(5) Uani 1.00 1 d
C(10) C -0.2908(3) 0.5064(2) 0.0323(2) 0.0268(5) Uani 1.00 1 d
C(6) C 0.5056(3) 0.1233(2) 0.1959(3) 0.0353(6) Uani 1.00 1 d
H(1) H 0.181(3) 0.117(2) 0.139(2) 0.028(6) Uiso 1.00 1 d
H(2) H 0.242(3) 0.396(2) 0.383(2) 0.024(6) Uiso 1.00 1 d
H(3) H 0.515(3) 0.315(2) 0.361(2) 0.025(6) Uiso 1.00 1 d
H(4) H -0.057(3) 0.203(2) 0.195(2) 0.030(6) Uiso 1.00 1 d
H(5) H -0.037(3) 0.290(2) 0.322(2) 0.030(6) Uiso 1.00 1 d
H(6) H -0.015(3) 0.387(2) 0.070(2) 0.034(6) Uiso 1.00 1 d
H(7) H -0.014(3) 0.470(2) 0.191(2) 0.047(7) Uiso 1.00 1 d
H(8) H -0.288(3) 0.327(2) 0.065(2) 0.032(6) Uiso 1.00 1 d
H(9) H -0.275(3) 0.407(2) 0.193(2) 0.035(6) Uiso 1.00 1 d
H(10) H 0.455(4) 0.051(3) 0.148(3) 0.087(11) Uiso 1.00 1 d
H(11) H 0.588(4) 0.103(2) 0.272(3) 0.065(9) Uiso 1.00 1 d
H(12) H 0.558(4) 0.175(3) 0.135(3) 0.090(11) Uiso 1.00 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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_publ_flag
C(7) N(1) C(2) 125.5(2) y
N(1) C(2) N(3) 108.3(2) ?
C(5) N(1) C(2) 108.2(2) y
C(7) N(1) C(5) 126.2(2) y
N(1) C(5) C(4) 107.5(2) ?
N(1) C(7) C(8) 110.5(2) ?
C(4) N(3) C(2) 108.9(2) ?
C(6) N(3) C(2) 125.1(2) ?
N(3) C(4) C(5) 107.2(2) ?
C(6) N(3) C(4) 126.0(2) ?
N(11) C(10) C(9) 178.5(3) ?
C(7) C(8) C(9) 109.7(2) ?
C(8) C(9) C(10) 111.1(2) ?
N(1) C(2) H(1) 126(1) ?
N(1) C(5) H(2) 118(1) ?
N(1) C(7) H(4) 105(1) ?
N(1) C(7) H(5) 108(1) ?
N(3) C(2) H(1) 125(1) ?
N(3) C(4) H(3) 118(1) ?
N(3) C(6) H(10) 108(2) ?
N(3) C(6) H(11) 109(1) ?
N(3) C(6) H(12) 109(1) ?
C(4) C(5) H(2) 134(1) ?
H(3) C(4) C(5) 133(1) ?
H(4) C(7) C(8) 112(1) ?
C(7) C(8) H(6) 110(1) ?
H(5) C(7) C(8) 111(1) ?
C(7) C(8) H(7) 111(1) ?
H(5) C(7) H(4) 107(1) ?
H(6) C(8) C(9) 113(1) ?
C(8) C(9) H(8) 111(1) ?
H(7) C(8) C(9) 108(1) ?
C(8) C(9) H(9) 110(1) ?
H(7) C(8) H(6) 103(2) ?
H(8) C(9) C(10) 106(1) ?
H(9) C(9) C(10) 108(1) ?
H(9) C(9) H(8) 109(2) ?
H(11) C(6) H(10) 114(2) ?
H(12) C(6) H(10) 109(2) ?
H(12) C(6) H(11) 105(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.331(3) y
N(1) C(5) 1.381(3) y
N(1) C(7) 1.460(3) ?
N(3) C(2) 1.326(3) y
N(3) C(4) 1.374(3) y
N(3) C(6) 1.465(3) ?
N(11) C(10) 1.141(3) y
C(4) C(5) 1.333(4) ?
C(7) C(8) 1.521(3) ?
C(8) C(9) 1.527(3) ?
C(9) C(10) 1.469(3) ?
C(2) H(1) 0.98(2) ?
C(4) H(3) 0.93(2) ?
C(5) H(2) 0.90(2) ?
C(7) H(4) 1.01(2) ?
C(7) H(5) 0.99(2) ?
C(8) H(6) 0.97(3) ?
C(8) H(7) 1.02(2) ?
C(9) H(8) 1.01(2) ?
C(9) H(9) 0.93(3) ?
C(6) H(10) 0.99(3) ?
C(6) H(11) 0.97(3) ?
C(6) H(12) 1.03(4) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) C(2) 3.524(2) 55503
Cl(1) C(4) 3.540(2) 45404
Cl(1) C(5) 3.587(2) 54502
Cl(1) C(7) 3.548(2) .
Cl(1) C(7) 3.614(3) 55404
Cl(1) C(8) 3.804(2) .
Cl(1) C(8) 3.917(3) 55404
Cl(1) C(9) 3.675(2) .
Cl(1) C(9) 3.699(2) 55404
Cl(1) C(6) 3.734(3) 45501
Cl(1) C(6) 3.690(3) 55503
N(1) N(3) 2.154(3) .
N(1) N(11) 3.513(2) 54502
N(1) N(11) 3.421(3) 56503
N(1) C(4) 2.189(3) .
N(1) C(8) 2.449(3) .
N(1) C(9) 3.786(3) .
N(1) C(10) 3.613(3) 54502
N(1) C(6) 3.571(3) .
N(3) N(11) 3.409(3) 54502
N(3) N(11) 3.165(3) 56503
N(3) C(5) 2.179(3) .
N(3) C(7) 3.567(3) .
N(3) C(9) 3.916(3) 54502
N(3) C(10) 3.390(3) 54502
N(11) N(1) 3.513(2) 55502
N(11) N(1) 3.421(3) 56503
N(11) N(3) 3.409(3) 55502
N(11) N(3) 3.165(3) 56503
N(11) N(11) 3.758(3) 46503
N(11) C(2) 3.544(3) 55502
N(11) C(2) 3.282(3) 56503
N(11) C(4) 3.300(3) 55502
N(11) C(4) 3.246(3) 56503
N(11) C(5) 3.365(3) 55502
N(11) C(5) 3.400(3) 56503
N(11) C(8) 3.455(3) .
N(11) C(8) 3.839(3) 56503
N(11) C(9) 2.609(3) .
N(11) C(9) 3.701(3) 46503
N(11) C(10) 3.487(3) 46503
N(11) C(6) 3.761(3) 56503
N(11) C(6) 3.704(3) 45404
C(2) Cl(1) 3.524(2) 55503
C(2) N(11) 3.544(3) 54502
C(2) N(11) 3.282(3) 56503
C(2) C(4) 2.197(3) .
C(2) C(5) 2.196(3) .
C(2) C(5) 3.875(3) 55404
C(2) C(7) 2.482(3) .
C(2) C(8) 3.401(3) .
C(2) C(8) 3.999(3) 54502
C(2) C(9) 3.630(3) 54502
C(2) C(10) 3.333(3) 54502
C(2) C(6) 2.478(3) .
C(4) Cl(1) 3.540(2) 65504
C(4) N(11) 3.300(3) 54502
C(4) N(11) 3.246(3) 56503
C(4) C(7) 3.604(3) .
C(4) C(10) 3.723(3) 54502
C(4) C(6) 2.530(4) .
C(4) C(6) 3.726(3) 65502
C(4) C(6) 3.880(4) 55504
C(5) Cl(1) 3.587(2) 55502
C(5) N(11) 3.365(3) 54502
C(5) N(11) 3.400(3) 56503
C(5) C(2) 3.875(3) 55504
C(5) C(7) 2.534(3) .
C(5) C(8) 3.202(3) .
C(5) C(10) 3.851(3) 54502
C(5) C(6) 3.599(4) .
C(5) C(6) 3.768(3) 65502
C(5) C(6) 3.884(3) 55504
C(7) Cl(1) 3.614(3) 55504
C(7) C(9) 2.491(3) .
C(7) C(10) 3.801(3) .
C(8) Cl(1) 3.917(3) 55504
C(8) N(11) 3.839(3) 56503
C(8) C(2) 3.999(3) 55502
C(8) C(10) 2.471(3) .
C(9) Cl(1) 3.699(2) 55504
C(9) N(3) 3.916(3) 55502
C(9) N(11) 3.701(3) 46503
C(9) C(2) 3.630(3) 55502
C(9) C(6) 3.976(4) 45501
C(10) N(1) 3.613(3) 55502
C(10) N(3) 3.390(3) 55502
C(10) N(11) 3.487(3) 46503
C(10) C(2) 3.333(3) 55502
C(10) C(4) 3.723(3) 55502
C(10) C(5) 3.851(3) 55502
C(10) C(10) 3.578(3) 46503
C(10) C(6) 3.932(4) 55502
C(10) C(6) 3.846(3) 45404
C(6) Cl(1) 3.734(3) 65501
C(6) Cl(1) 3.690(3) 55503
C(6) N(11) 3.761(3) 56503
C(6) N(11) 3.704(3) 65504
C(6) C(4) 3.726(3) 64502
C(6) C(4) 3.880(4) 55404
C(6) C(5) 3.768(3) 64502
C(6) C(5) 3.884(3) 55404
C(6) C(9) 3.976(4) 65501
C(6) C(10) 3.932(4) 54502
C(6) C(10) 3.846(3) 65504
Cl(1) H(1) 3.50(2) .
Cl(1) H(1) 2.66(2) 55503
Cl(1) H(2) 2.70(2) 54502
Cl(1) H(3) 2.62(2) 45404
Cl(1) H(4) 2.67(2) .
Cl(1) H(5) 2.73(2) 55404
Cl(1) H(6) 3.66(2) .
Cl(1) H(7) 3.87(2) 54502
Cl(1) H(7) 3.79(3) 55404
Cl(1) H(8) 2.83(2) .
Cl(1) H(9) 2.87(2) 55404
Cl(1) H(10) 3.78(4) 45501
Cl(1) H(10) 2.76(3) 55503
Cl(1) H(11) 3.87(3) 45501
Cl(1) H(12) 3.00(4) 45501
N(1) H(1) 2.07(2) .
N(1) H(2) 1.97(2) .
N(1) H(3) 3.11(2) .
N(1) H(4) 1.99(2) .
N(1) H(5) 2.00(2) .
N(1) H(6) 2.58(2) .
N(1) H(7) 2.73(2) .
N(1) H(7) 3.56(2) 54502
N(1) H(10) 3.83(4) .
N(3) H(1) 2.06(2) .
N(3) H(2) 3.07(2) .
N(3) H(2) 3.80(2) 55404
N(3) H(3) 1.99(2) .
N(3) H(4) 3.80(2) .
N(3) H(8) 3.97(2) 65501
N(3) H(8) 3.94(2) 65504
N(3) H(9) 3.88(2) 65501
N(3) H(9) 3.43(2) 54502
N(3) H(10) 2.01(3) .
N(3) H(11) 2.01(3) .
N(3) H(12) 2.05(4) .
N(11) H(1) 3.73(2) 56503
N(11) H(2) 3.73(2) 55502
N(11) H(2) 3.87(2) 56503
N(11) H(3) 3.64(2) 55502
N(11) H(3) 3.61(2) 56503
N(11) H(6) 3.52(2) .
N(11) H(6) 3.13(2) 56503
N(11) H(7) 3.46(2) .
N(11) H(7) 3.78(3) 56503
N(11) H(8) 3.05(2) .
N(11) H(8) 3.43(2) 46503
N(11) H(9) 3.05(2) .
N(11) H(9) 3.51(2) 46503
N(11) H(10) 3.78(3) 45404
N(11) H(11) 3.90(3) 55502
N(11) H(11) 2.91(3) 45404
N(11) H(12) 3.31(3) 56503
C(2) H(2) 3.03(2) .
C(2) H(2) 3.42(2) 55404
C(2) H(3) 3.05(2) .
C(2) H(4) 2.53(2) .
C(2) H(5) 3.15(2) .
C(2) H(6) 3.22(2) .
C(2) H(7) 3.83(2) .
C(2) H(7) 3.35(3) 54502
C(2) H(9) 3.20(2) 54502
C(2) H(10) 2.56(4) .
C(2) H(11) 3.16(3) .
C(2) H(12) 3.06(4) .
C(4) H(1) 3.14(2) .
C(4) H(2) 2.06(2) .
C(4) H(5) 3.92(2) .
C(4) H(8) 3.46(2) 65504
C(4) H(9) 3.55(3) 65501
C(4) H(10) 3.30(3) .
C(4) H(10) 3.07(3) 65502
C(4) H(10) 3.72(3) 55504
C(4) H(11) 2.71(3) .
C(4) H(11) 3.57(3) 65502
C(4) H(12) 2.88(4) .
C(4) H(12) 3.22(3) 55504
C(5) H(1) 3.15(2) .
C(5) H(1) 3.45(2) 55504
C(5) H(3) 2.09(2) .
C(5) H(4) 3.28(2) .
C(5) H(5) 2.73(2) .
C(5) H(6) 3.37(2) .
C(5) H(7) 3.03(2) .
C(5) H(10) 3.35(3) 65502
C(5) H(10) 3.52(3) 55504
C(5) H(11) 3.91(3) .
C(5) H(11) 3.47(3) 65502
C(5) H(12) 3.99(4) .
C(5) H(12) 3.54(3) 55504
C(7) H(1) 2.78(2) .
C(7) H(2) 2.70(2) .
C(7) H(6) 2.07(2) .
C(7) H(6) 3.95(2) 55504
C(7) H(7) 2.12(2) .
C(7) H(7) 3.50(2) 54502
C(7) H(8) 2.74(2) .
C(7) H(9) 2.66(2) .
C(7) H(12) 3.89(3) 45501
C(8) H(1) 3.69(2) .
C(8) H(1) 3.64(2) 55502
C(8) H(2) 3.19(2) .
C(8) H(4) 2.12(2) .
C(8) H(4) 3.85(2) 55502
C(8) H(5) 2.10(2) .
C(8) H(5) 3.97(2) 55404
C(8) H(6) 3.49(2) 56503
C(8) H(8) 2.12(2) .
C(8) H(9) 2.04(3) .
C(9) H(1) 3.45(2) 55502
C(9) H(3) 3.80(2) 45501
C(9) H(3) 3.85(2) 45404
C(9) H(4) 2.70(2) .
C(9) H(5) 2.75(2) .
C(9) H(6) 2.11(3) .
C(9) H(6) 3.99(2) 56503
C(9) H(7) 2.09(2) .
C(9) H(10) 3.80(4) 55502
C(9) H(11) 3.58(3) 45404
C(9) H(12) 3.09(3) 45501
C(10) H(1) 3.56(2) 55502
C(10) H(6) 2.70(2) .
C(10) H(6) 3.30(3) 56503
C(10) H(7) 2.65(2) .
C(10) H(7) 3.91(3) 56503
C(10) H(8) 2.00(2) .
C(10) H(9) 1.98(2) .
C(10) H(10) 3.93(4) 55502
C(10) H(11) 3.79(3) 55502
C(10) H(11) 2.95(3) 45404
C(6) H(1) 2.77(2) .
C(6) H(2) 3.55(2) 64502
C(6) H(2) 3.57(2) 55404
C(6) H(3) 2.71(2) .
C(6) H(3) 3.44(2) 64502
C(6) H(3) 3.57(2) 55404
C(6) H(4) 3.93(2) 65501
C(6) H(8) 3.35(2) 65501
C(6) H(8) 3.92(2) 65504
C(6) H(9) 3.67(2) 65501
C(6) H(9) 3.47(2) 54502
H(1) Cl(1) 2.66(2) 55503
H(1) N(11) 3.73(2) 56503
H(1) C(5) 3.45(2) 55404
H(1) C(8) 3.64(2) 54502
H(1) C(9) 3.45(2) 54502
H(1) C(10) 3.56(2) 54502
H(2) Cl(1) 2.70(2) 55502
H(2) N(3) 3.80(2) 55504
H(2) N(11) 3.73(2) 54502
H(2) N(11) 3.87(2) 56503
H(2) C(2) 3.42(2) 55504
H(2) C(6) 3.55(2) 65502
H(2) C(6) 3.57(2) 55504
H(3) Cl(1) 2.62(2) 65504
H(3) N(11) 3.64(2) 54502
H(3) N(11) 3.61(2) 56503
H(3) C(9) 3.80(2) 65501
H(3) C(9) 3.85(2) 65504
H(3) C(6) 3.44(2) 65502
H(3) C(6) 3.57(2) 55504
H(4) C(8) 3.85(2) 54502
H(4) C(6) 3.93(2) 45501
H(5) Cl(1) 2.73(2) 55504
H(5) C(8) 3.97(2) 55504
H(6) N(11) 3.13(2) 56503
H(6) C(7) 3.95(2) 55404
H(6) C(8) 3.49(2) 56503
H(6) C(9) 3.99(2) 56503
H(6) C(10) 3.30(3) 56503
H(7) Cl(1) 3.87(2) 55502
H(7) Cl(1) 3.79(3) 55504
H(7) N(1) 3.56(2) 55502
H(7) N(11) 3.78(3) 56503
H(7) C(2) 3.35(3) 55502
H(7) C(7) 3.50(2) 55502
H(7) C(10) 3.91(3) 56503
H(8) N(3) 3.97(2) 45501
H(8) N(3) 3.94(2) 45404
H(8) N(11) 3.43(2) 46503
H(8) C(4) 3.46(2) 45404
H(8) C(6) 3.35(2) 45501
H(8) C(6) 3.92(2) 45404
H(9) Cl(1) 2.87(2) 55504
H(9) N(3) 3.88(2) 45501
H(9) N(3) 3.43(2) 55502
H(9) N(11) 3.51(2) 46503
H(9) C(2) 3.20(2) 55502
H(9) C(4) 3.55(3) 45501
H(9) C(6) 3.67(2) 45501
H(9) C(6) 3.47(2) 55502
H(10) Cl(1) 3.78(4) 65501
H(10) Cl(1) 2.76(3) 55503
H(10) N(11) 3.78(3) 65504
H(10) C(4) 3.07(3) 64502
H(10) C(4) 3.72(3) 55404
H(10) C(5) 3.35(3) 64502
H(10) C(5) 3.52(3) 55404
H(10) C(9) 3.80(4) 54502
H(10) C(10) 3.93(4) 54502
H(11) Cl(1) 3.87(3) 65501
H(11) N(11) 3.90(3) 54502
H(11) N(11) 2.91(3) 65504
H(11) C(4) 3.57(3) 64502
H(11) C(5) 3.47(3) 64502
H(11) C(9) 3.58(3) 65504
H(11) C(10) 3.79(3) 54502
H(11) C(10) 2.95(3) 65504
H(12) Cl(1) 3.00(4) 65501
H(12) N(11) 3.31(3) 56503
H(12) C(4) 3.22(3) 55404
H(12) C(5) 3.54(3) 55404
H(12) C(7) 3.89(3) 65501
H(12) C(9) 3.09(3) 65501
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_publ_flag
C(5) N(1) C(2) N(3) 0.2(2) ?
C(7) N(1) C(2) N(3) 177.7(2) ?
C(2) N(1) C(5) C(4) -0.2(2) ?
C(7) N(1) C(5) C(4) -177.6(2) ?
C(2) N(1) C(7) C(8) -103.4(2) ?
C(5) N(1) C(7) C(8) 73.5(2) ?
C(4) N(3) C(2) N(1) -0.2(2) ?
C(6) N(3) C(2) N(1) -178.4(2) ?
C(2) N(3) C(4) C(5) 0.1(2) ?
C(6) N(3) C(4) C(5) 178.3(2) ?
N(3) C(4) C(5) N(1) 0.1(2) ?
N(1) C(7) C(8) C(9) 174.7(2) y
C(7) C(8) C(9) C(10) 179.0(2) ?
Cl(1) N(1) C(7) C(8) -95.9(2) ?
N(1) C(7) C(8) C(9) 174.7(2) ?
C(7) C(8) C(9) C(10) 179.0(2) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17339136
