#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501467.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_4501467
loop_
_publ_author_name
'Zhang, Liping'
'Hao, Xiang'
'Sun, Wen-Hua'
'Redshaw, Carl'
_publ_section_title
;
 Synthesis, Characterization, and Ethylene Polymerization Behavior of
 8-(Nitroarylamino)-5,6,7-trihydroquinolylnickel Dichlorides: Influence of
 the Nitro Group and Impurities on Catalytic Activity
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              1213
_journal_paper_doi               10.1021/cs200308b
_journal_volume                  1
_journal_year                    2011
_chemical_formula_sum            'C21 H25 Cl2 N3 Ni O2'
_chemical_formula_weight         481.05
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.41(3)
_cell_angle_beta                 103.11(3)
_cell_angle_gamma                96.34(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4918(17)
_cell_length_b                   11.126(2)
_cell_length_c                   14.794(3)
_cell_measurement_reflns_used    3949
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4737
_cell_measurement_theta_min      1.4999
_cell_volume                     1274.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15643
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_correction_T_min  0.8191
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1101P)²+1.4405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                4942
_reflns_number_total             5793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs200308b_si_001.cif
_cod_data_source_block           Ni4
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1274.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_refinement_flags
Ni1 Ni 0.58285(5) 0.90925(4) 0.56742(3) 0.03145(17) Uani 1 1 d .
Cl2 Cl 0.44838(10) 0.87611(8) 0.40053(6) 0.0364(2) Uani 1 1 d .
Cl1 Cl 0.38850(12) 0.82165(9) 0.62538(8) 0.0467(3) Uani 1 1 d .
N2 N 0.7931(4) 0.9563(3) 0.6861(2) 0.0342(6) Uani 1 1 d .
N1 N 0.6759(4) 0.7444(3) 0.5343(2) 0.0347(6) Uani 1 1 d .
C5 C 0.8054(5) 0.7424(3) 0.6060(3) 0.0378(8) Uani 1 1 d .
C9 C 0.8707(5) 0.8647(4) 0.6883(3) 0.0396(8) Uani 1 1 d .
C1 C 0.6090(5) 0.6373(4) 0.4576(3) 0.0412(8) Uani 1 1 d .
H1A H 0.5193 0.6393 0.4066 0.049 Uiso 1 1 calc R
C10 C 0.8552(5) 1.0800(4) 0.7634(3) 0.0414(9) Uani 1 1 d .
C4 C 0.8719(6) 0.6333(4) 0.6041(3) 0.0456(9) Uani 1 1 d .
C11 C 0.9601(5) 1.1717(4) 0.7449(4) 0.0485(10) Uani 1 1 d .
C2 C 0.6653(5) 0.5233(4) 0.4494(3) 0.0450(9) Uani 1 1 d .
H2A H 0.6155 0.4484 0.3939 0.054 Uiso 1 1 calc R
C15 C 0.8035(6) 1.1009(5) 0.8493(3) 0.0574(12) Uani 1 1 d .
C8 C 1.0271(7) 0.8718(5) 0.7647(4) 0.0728(17) Uani 1 1 d .
H8A H 1.1213 0.9159 0.7502 0.087 Uiso 1 1 calc R
H8B H 1.0203 0.9248 0.8301 0.087 Uiso 1 1 calc R
C12 C 1.0242(7) 1.2876(5) 0.8292(6) 0.0786(19) Uani 1 1 d .
C3 C 0.7962(6) 0.5212(4) 0.5242(3) 0.0467(9) Uani 1 1 d .
H3A H 0.8346 0.4435 0.5212 0.056 Uiso 1 1 calc R
C19 C 0.9899(5) 1.1465(4) 0.6452(4) 0.0533(11) Uani 1 1 d .
H19A H 0.8987 1.0750 0.5990 0.064 Uiso 1 1 calc R
C6 C 1.0182(7) 0.6372(5) 0.6870(4) 0.0646(14) Uani 1 1 d .
H6A H 0.9936 0.5634 0.7092 0.078 Uiso 1 1 calc R
H6B H 1.1153 0.6271 0.6610 0.078 Uiso 1 1 calc R
N3 N 1.1382(9) 1.3893(6) 0.8347(5) 0.1015(19) Uani 1 1 d .
C16 C 0.6814(7) 1.0070(7) 0.8643(4) 0.0726(16) Uani 1 1 d .
H16A H 0.6539 0.9280 0.8048 0.087 Uiso 1 1 calc R
C13 C 0.9811(11) 1.3096(7) 0.9139(6) 0.100(3) Uani 1 1 d .
H13A H 1.0275 1.3880 0.9667 0.120 Uiso 1 1 calc R
C7 C 1.0586(8) 0.7516(6) 0.7693(5) 0.095(2) Uani 1 1 d .
H7A H 1.0037 0.7329 0.8172 0.114 Uiso 1 1 calc R
H7B H 1.1785 0.7645 0.7995 0.114 Uiso 1 1 calc R
C14 C 0.8690(10) 1.2177(8) 0.9242(5) 0.098(3) Uani 1 1 d .
H14A H 0.8365 1.2349 0.9834 0.117 Uiso 1 1 calc R
C21 C 0.9754(7) 1.2590(6) 0.6066(6) 0.0809(19) Uani 1 1 d .
H21A H 0.8728 1.2886 0.6131 0.121 Uiso 1 1 calc R
H21B H 0.9748 1.2311 0.5370 0.121 Uiso 1 1 calc R
H21C H 1.0693 1.3293 0.6447 0.121 Uiso 1 1 calc R
O2 O 1.1153(10) 1.5004(5) 0.8641(5) 0.135(2) Uani 1 1 d .
O1 O 1.2635(9) 1.3638(8) 0.8070(7) 0.155(3) Uani 1 1 d .
C20 C 1.1488(7) 1.0979(7) 0.6371(5) 0.0795(17) Uani 1 1 d .
H20A H 1.1546 1.0258 0.6621 0.119 Uiso 1 1 calc R
H20B H 1.2435 1.1672 0.6760 0.119 Uiso 1 1 calc R
H20C H 1.1503 1.0693 0.5679 0.119 Uiso 1 1 calc R
C18 C 0.5197(9) 1.0547(9) 0.8688(5) 0.104(3) Uani 1 1 d .
H18A H 0.4783 1.0792 0.8108 0.156 Uiso 1 1 calc R
H18B H 0.5394 1.1292 0.9286 0.156 Uiso 1 1 calc R
H18C H 0.4381 0.9860 0.8701 0.156 Uiso 1 1 calc R
C17 C 0.7540(11) 0.9665(11) 0.9530(5) 0.122(3) Uani 1 1 d .
H17A H 0.8564 0.9365 0.9466 0.184 Uiso 1 1 calc R
H17B H 0.6748 0.8971 0.9553 0.184 Uiso 1 1 calc R
H17C H 0.7769 1.0400 1.0137 0.184 Uiso 1 1 calc R
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'
Ni Ni 0.3393 1.1124 '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_3
N1 Ni1 N2 78.82(12) . .
N1 Ni1 Cl1 92.42(10) . .
N2 Ni1 Cl1 101.82(9) . .
N1 Ni1 Cl2 162.67(9) . 2_676
N2 Ni1 Cl2 93.04(9) . 2_676
Cl1 Ni1 Cl2 104.29(4) . 2_676
N1 Ni1 Cl2 93.63(9) . .
N2 Ni1 Cl2 152.50(9) . .
Cl1 Ni1 Cl2 104.92(5) . .
Cl2 Ni1 Cl2 86.57(5) 2_676 .
Ni1 Cl2 Ni1 93.43(5) 2_676 .
C9 N2 C10 119.0(3) . .
C9 N2 Ni1 114.7(3) . .
C10 N2 Ni1 126.3(2) . .
C1 N1 C5 118.8(3) . .
C1 N1 Ni1 126.5(3) . .
C5 N1 Ni1 114.0(2) . .
N1 C5 C4 123.0(4) . .
N1 C5 C9 115.1(3) . .
C4 C5 C9 121.9(4) . .
N2 C9 C5 116.7(3) . .
N2 C9 C8 126.1(4) . .
C5 C9 C8 117.1(3) . .
N1 C1 C2 122.5(4) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C15 C10 C11 124.8(4) . .
C15 C10 N2 118.1(4) . .
C11 C10 N2 117.1(4) . .
C5 C4 C3 116.9(4) . .
C5 C4 C6 120.5(4) . .
C3 C4 C6 122.5(4) . .
C10 C11 C12 112.4(5) . .
C10 C11 C19 120.8(4) . .
C12 C11 C19 126.7(5) . .
C1 C2 C3 118.4(4) . .
C1 C2 H2A 120.8 . .
C3 C2 H2A 120.8 . .
C14 C15 C10 117.4(6) . .
C14 C15 C16 118.4(6) . .
C10 C15 C16 124.2(4) . .
C7 C8 C9 114.4(5) . .
C7 C8 H8A 108.7 . .
C9 C8 H8A 108.7 . .
C7 C8 H8B 108.7 . .
C9 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C13 C12 N3 110.7(7) . .
C13 C12 C11 124.1(6) . .
N3 C12 C11 125.2(7) . .
C2 C3 C4 120.3(4) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C11 C19 C20 114.2(4) . .
C11 C19 C21 113.6(5) . .
C20 C19 C21 111.2(5) . .
C11 C19 H19A 105.6 . .
C20 C19 H19A 105.6 . .
C21 C19 H19A 105.6 . .
C7 C6 C4 114.1(4) . .
C7 C6 H6A 108.7 . .
C4 C6 H6A 108.7 . .
C7 C6 H6B 108.7 . .
C4 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O2 N3 O1 122.0(8) . .
O2 N3 C12 120.7(8) . .
O1 N3 C12 117.2(7) . .
C15 C16 C17 112.2(6) . .
C15 C16 C18 112.0(6) . .
C17 C16 C18 112.5(6) . .
C15 C16 H16A 106.5 . .
C17 C16 H16A 106.5 . .
C18 C16 H16A 106.5 . .
C12 C13 C14 119.9(6) . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C8 C7 C6 124.5(5) . .
C8 C7 H7A 106.2 . .
C6 C7 H7A 106.2 . .
C8 C7 H7B 106.2 . .
C6 C7 H7B 106.2 . .
H7A C7 H7B 106.4 . .
C13 C14 C15 121.0(7) . .
C13 C14 H14A 119.5 . .
C15 C14 H14A 119.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 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
_geom_bond_site_symmetry_2
Ni1 N1 2.046(3) .
Ni1 N2 2.090(3) .
Ni1 Cl1 2.2794(12) .
Ni1 Cl2 2.3491(10) 2_676
Ni1 Cl2 2.3705(12) .
Cl2 Ni1 2.3491(10) 2_676
N2 C9 1.278(5) .
N2 C10 1.450(5) .
N1 C1 1.334(5) .
N1 C5 1.351(5) .
C5 C4 1.390(5) .
C5 C9 1.475(5) .
C9 C8 1.514(6) .
C1 C2 1.386(5) .
C1 H1A 0.9500 .
C10 C15 1.400(6) .
C10 C11 1.410(6) .
C4 C3 1.401(6) .
C4 C6 1.521(6) .
C11 C12 1.446(8) .
C11 C19 1.501(7) .
C2 C3 1.386(6) .
C2 H2A 0.9500 .
C15 C14 1.387(8) .
C15 C16 1.490(9) .
C8 C7 1.411(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C12 C13 1.345(11) .
C12 N3 1.375(9) .
C3 H3A 0.9500 .
C19 C20 1.524(7) .
C19 C21 1.529(7) .
C19 H19A 1.0000 .
C6 C7 1.416(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
N3 O2 1.235(8) .
N3 O1 1.255(9) .
C16 C17 1.533(9) .
C16 C18 1.534(9) .
C16 H16A 1.0000 .
C13 C14 1.385(12) .
C13 H13A 0.9500 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C14 H14A 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
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_4
N1 Ni1 Cl2 Ni1 -162.63(9) . 2_676
N2 Ni1 Cl2 Ni1 -90.01(19) . 2_676
Cl1 Ni1 Cl2 Ni1 103.89(5) . 2_676
Cl2 Ni1 Cl2 Ni1 0.0 2_676 2_676
N1 Ni1 N2 C9 -5.1(3) . .
Cl1 Ni1 N2 C9 85.1(3) . .
Cl2 Ni1 N2 C9 -169.6(3) 2_676 .
Cl2 Ni1 N2 C9 -81.2(3) . .
N1 Ni1 N2 C10 175.1(3) . .
Cl1 Ni1 N2 C10 -94.7(3) . .
Cl2 Ni1 N2 C10 10.5(3) 2_676 .
Cl2 Ni1 N2 C10 99.0(3) . .
N2 Ni1 N1 C1 177.7(3) . .
Cl1 Ni1 N1 C1 76.1(3) . .
Cl2 Ni1 N1 C1 -119.1(4) 2_676 .
Cl2 Ni1 N1 C1 -29.0(3) . .
N2 Ni1 N1 C5 7.2(3) . .
Cl1 Ni1 N1 C5 -94.4(3) . .
Cl2 Ni1 N1 C5 70.3(4) 2_676 .
Cl2 Ni1 N1 C5 160.5(3) . .
C1 N1 C5 C4 -0.4(6) . .
Ni1 N1 C5 C4 170.9(3) . .
C1 N1 C5 C9 -179.6(3) . .
Ni1 N1 C5 C9 -8.2(4) . .
C10 N2 C9 C5 -177.9(3) . .
Ni1 N2 C9 C5 2.2(5) . .
C10 N2 C9 C8 -0.9(7) . .
Ni1 N2 C9 C8 179.3(4) . .
N1 C5 C9 N2 4.0(5) . .
C4 C5 C9 N2 -175.1(4) . .
N1 C5 C9 C8 -173.3(4) . .
C4 C5 C9 C8 7.5(6) . .
C5 N1 C1 C2 1.1(6) . .
Ni1 N1 C1 C2 -169.0(3) . .
C9 N2 C10 C15 -87.8(5) . .
Ni1 N2 C10 C15 92.0(4) . .
C9 N2 C10 C11 94.0(4) . .
Ni1 N2 C10 C11 -86.2(4) . .
N1 C5 C4 C3 -1.4(6) . .
C9 C5 C4 C3 177.7(4) . .
N1 C5 C4 C6 179.8(4) . .
C9 C5 C4 C6 -1.1(6) . .
C15 C10 C11 C12 6.2(6) . .
N2 C10 C11 C12 -175.8(3) . .
C15 C10 C11 C19 -171.5(4) . .
N2 C10 C11 C19 6.6(5) . .
N1 C1 C2 C3 0.1(6) . .
C11 C10 C15 C14 -4.5(7) . .
N2 C10 C15 C14 177.5(4) . .
C11 C10 C15 C16 174.6(4) . .
N2 C10 C15 C16 -3.5(7) . .
N2 C9 C8 C7 160.8(6) . .
C5 C9 C8 C7 -22.2(8) . .
C10 C11 C12 C13 -4.0(8) . .
C19 C11 C12 C13 173.5(5) . .
C10 C11 C12 N3 175.1(6) . .
C19 C11 C12 N3 -7.4(9) . .
C1 C2 C3 C4 -2.0(6) . .
C5 C4 C3 C2 2.6(6) . .
C6 C4 C3 C2 -178.6(5) . .
C10 C11 C19 C20 -97.9(5) . .
C12 C11 C19 C20 84.8(6) . .
C10 C11 C19 C21 133.0(4) . .
C12 C11 C19 C21 -44.3(6) . .
C5 C4 C6 C7 9.5(8) . .
C3 C4 C6 C7 -169.2(6) . .
C13 C12 N3 O2 -49.3(10) . .
C11 C12 N3 O2 131.5(7) . .
C13 C12 N3 O1 132.0(8) . .
C11 C12 N3 O1 -47.2(10) . .
C14 C15 C16 C17 -60.6(8) . .
C10 C15 C16 C17 120.4(6) . .
C14 C15 C16 C18 67.0(7) . .
C10 C15 C16 C18 -112.0(6) . .
N3 C12 C13 C14 -179.0(6) . .
C11 C12 C13 C14 0.2(10) . .
C9 C8 C7 C6 34.1(11) . .
C4 C6 C7 C8 -27.6(11) . .
C12 C13 C14 C15 2.0(11) . .
C10 C15 C14 C13 0.0(9) . .
C16 C15 C14 C13 -179.1(6) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.000 310.1 105.6
