#------------------------------------------------------------------------------
#$Date: 2016-06-18 10:59:56 +0200 (Sat 18 de Jun de 2016) $
#$Revision: 183723 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/54/7055478.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_7055478
loop_
_publ_author_name
'Selvakumaran, Nagamani'
'Sandhiya, Lakshmanan'
'Bhuvanesh, Nattamai S. P.'
'Senthilkumar, Kittusamy'
'Karvembu, Ramasamy'
_publ_section_title
;
 Structural diversity in aroylthiourea copper complexes -- formation and
 biological evaluation of [Cu(i)(μ-S)SCl]2, cis-Cu(ii)S2O2,
 trans-Cu(ii)S2O2and Cu(i)S3cores
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5401
_journal_paper_doi               10.1039/C5NJ03536H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C48 H66 Cl7 Cu N6 O3 S3'
_chemical_formula_weight         1182.94
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-01-08 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.7134(10)
_cell_length_b                   13.7134(10)
_cell_length_c                   53.180(7)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.30
_cell_volume                     8661.0(14)
_computing_cell_refinement
; 

  APEX-II(BRUKER-NONIUS, 2003) 

;
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_data_reduction        APEX-II
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            32668
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;



 Platon showed the presence of solvent occupied voids and was 

 subsequently squeezed out; due to probable presence of disordered 

 and partially occupied solvents which could not be identified.

 

;
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0446
_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)+(0.0577P)²+15.1569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                3612
_reflns_number_total             4439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03536h2.cif
_cod_data_source_block           cu1d5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055476--7055479.cif.
;
_cod_original_cell_volume        8661.1(14)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7055478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu1 Cu 0.3333 0.6667 0.055029(9) 0.02315(14) Uani 1 3 d S . .
S1 S 0.50902(4) 0.69788(5) 0.049254(10) 0.02360(14) Uani 1 1 d . . .
O1 O 0.40669(14) 0.35625(14) 0.06378(3) 0.0328(4) Uani 1 1 d . A .
N1 N 0.43382(15) 0.52213(15) 0.08010(3) 0.0229(4) Uani 1 1 d . A .
H1 H 0.4112 0.5515 0.0919 0.027 Uiso 1 1 calc R . .
N2 N 0.61372(15) 0.58837(15) 0.06325(3) 0.0233(4) Uani 1 1 d . . .
C1 C 0.52182(18) 0.59624(18) 0.06446(4) 0.0210(4) Uani 1 1 d . . .
C2 C 0.37988(18) 0.40622(19) 0.07844(4) 0.0250(5) Uani 1 1 d D . .
C3 C 0.2913(6) 0.3551(4) 0.09876(11) 0.0258(13) Uani 0.687(3) 1 d PD A 1
C4 C 0.1933(5) 0.2496(5) 0.09550(9) 0.0321(9) Uani 0.687(3) 1 d PD A 1
Cl1 Cl 0.15793(17) 0.18107(17) 0.06680(4) 0.0407(4) Uani 0.687(3) 1 d PD A 1
C5 C 0.1192(5) 0.1977(4) 0.11545(11) 0.0448(15) Uani 0.687(3) 1 d PD A 1
H5 H 0.0532 0.1268 0.1130 0.054 Uiso 0.687(3) 1 calc PR A 1
C6 C 0.1410(5) 0.2485(4) 0.13863(11) 0.0477(14) Uani 0.687(3) 1 d PD A 1
Cl2 Cl 0.04553(15) 0.18318(16) 0.16299(4) 0.0704(5) Uani 0.687(3) 1 d PD A 1
C7 C 0.2354(5) 0.3509(4) 0.14258(11) 0.0417(12) Uani 0.687(3) 1 d PD A 1
H7 H 0.2512 0.3857 0.1587 0.050 Uiso 0.687(3) 1 calc PR A 1
C8 C 0.3075(6) 0.4026(4) 0.12243(11) 0.0327(13) Uani 0.687(3) 1 d PD A 1
H8 H 0.3716 0.4748 0.1251 0.039 Uiso 0.687(3) 1 calc PR A 1
C3A C 0.2870(13) 0.3333(14) 0.0964(2) 0.0258(13) Uani 0.313(3) 1 d PD A 2
C4A C 0.1913(12) 0.2340(12) 0.08841(16) 0.0321(9) Uani 0.313(3) 1 d PD A 2
Cl1A Cl 0.1681(4) 0.1826(4) 0.05808(8) 0.0407(4) Uani 0.313(3) 1 d PD A 2
C5A C 0.1088(13) 0.1744(12) 0.1064(3) 0.0448(15) Uani 0.313(3) 1 d PD A 2
H5A H 0.0412 0.1076 0.1020 0.054 Uiso 0.313(3) 1 calc PR A 2
C6A C 0.1275(10) 0.2144(10) 0.1305(2) 0.0477(14) Uani 0.313(3) 1 d PD A 2
Cl2A Cl 0.0263(4) 0.1365(4) 0.15295(8) 0.0704(5) Uani 0.313(3) 1 d PD A 2
C7A C 0.2197(11) 0.3127(10) 0.1379(3) 0.0417(12) Uani 0.313(3) 1 d PD A 2
H7A H 0.2264 0.3377 0.1548 0.050 Uiso 0.313(3) 1 calc PR A 2
C8A C 0.3033(15) 0.3757(12) 0.1206(2) 0.0327(13) Uani 0.313(3) 1 d PD A 2
H8A H 0.3685 0.4445 0.1251 0.039 Uiso 0.313(3) 1 calc PR A 2
C9 C 0.64246(19) 0.5252(2) 0.08135(4) 0.0268(5) Uani 1 1 d . . .
H9A H 0.6864 0.4959 0.0727 0.032 Uiso 1 1 calc R . .
H9B H 0.5723 0.4600 0.0878 0.032 Uiso 1 1 calc R . .
C10 C 0.7112(2) 0.5991(2) 0.10359(5) 0.0386(6) Uani 1 1 d . . .
H10 H 0.7740 0.6717 0.0969 0.046 Uiso 1 1 calc R . .
C11 C 0.6374(3) 0.6249(3) 0.12087(6) 0.0569(9) Uani 1 1 d . . .
H11A H 0.6097 0.6679 0.1115 0.085 Uiso 1 1 calc R . .
H11B H 0.6819 0.6691 0.1353 0.085 Uiso 1 1 calc R . .
H11C H 0.5733 0.5542 0.1268 0.085 Uiso 1 1 calc R . .
C12 C 0.7610(2) 0.5391(3) 0.11824(6) 0.0433(7) Uani 1 1 d . . .
H12A H 0.7001 0.4696 0.1255 0.065 Uiso 1 1 calc R . .
H12B H 0.8092 0.5883 0.1317 0.065 Uiso 1 1 calc R . .
H12C H 0.8059 0.5208 0.1069 0.065 Uiso 1 1 calc R . .
C13 C 0.70450(19) 0.6574(2) 0.04515(5) 0.0296(5) Uani 1 1 d . . .
H13A H 0.7751 0.6611 0.0508 0.035 Uiso 1 1 calc R . .
H13B H 0.7170 0.7350 0.0452 0.035 Uiso 1 1 calc R . .
C14 C 0.6783(3) 0.6112(2) 0.01837(5) 0.0455(7) Uani 1 1 d . . .
H14 H 0.6156 0.6209 0.0117 0.055 Uiso 1 1 calc R . .
C15 C 0.6438(3) 0.4882(3) 0.01649(7) 0.0585(9) Uani 1 1 d . . .
H15A H 0.7037 0.4768 0.0234 0.088 Uiso 1 1 calc R . .
H15B H 0.6310 0.4648 -0.0012 0.088 Uiso 1 1 calc R . .
H15C H 0.5744 0.4431 0.0261 0.088 Uiso 1 1 calc R . .
C16 C 0.7845(3) 0.6845(3) 0.00265(7) 0.0701(12) Uani 1 1 d . . .
H16A H 0.8073 0.7641 0.0049 0.105 Uiso 1 1 calc R . .
H16B H 0.7683 0.6642 -0.0151 0.105 Uiso 1 1 calc R . .
H16C H 0.8455 0.6720 0.0082 0.105 Uiso 1 1 calc R . .
Cl3 Cl 0.3333 0.6667 0.108648(19) 0.0316(2) Uani 1 3 d S . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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
S1 Cu1 S1 118.160(9) 2_665 3_565
S1 Cu1 S1 118.164(9) 2_665 .
S1 Cu1 S1 118.164(9) 3_565 .
C1 S1 Cu1 108.67(8) . .
C2 N1 C1 124.74(19) . .
C2 N1 H1 117.6 . .
C1 N1 H1 117.6 . .
C1 N2 C9 124.25(18) . .
C1 N2 C13 120.80(18) . .
C9 N2 C13 114.42(17) . .
N2 C1 N1 118.85(19) . .
N2 C1 S1 122.67(16) . .
N1 C1 S1 118.36(15) . .
O1 C2 N1 123.6(2) . .
O1 C2 C3A 115.4(8) . .
N1 C2 C3A 120.8(7) . .
O1 C2 C3 126.8(3) . .
N1 C2 C3 109.4(3) . .
C3A C2 C3 11.4(9) . .
C8 C3 C4 116.2(4) . .
C8 C3 C2 122.0(4) . .
C4 C3 C2 121.4(4) . .
C5 C4 C3 120.6(4) . .
C5 C4 Cl1 117.4(3) . .
C3 C4 Cl1 122.0(4) . .
C6 C5 C4 120.4(4) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C7 C6 C5 120.8(4) . .
C7 C6 Cl2 119.8(4) . .
C5 C6 Cl2 119.4(4) . .
C6 C7 C8 118.2(5) . .
C6 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
C3 C8 C7 123.8(5) . .
C3 C8 H8 118.1 . .
C7 C8 H8 118.1 . .
C8A C3A C4A 124.6(7) . .
C8A C3A C2 114.0(8) . .
C4A C3A C2 121.4(10) . .
C5A C4A C3A 116.9(8) . .
C5A C4A Cl1A 118.2(8) . .
C3A C4A Cl1A 124.9(9) . .
C6A C5A C4A 118.3(8) . .
C6A C5A H5A 120.9 . .
C4A C5A H5A 120.9 . .
C7A C6A C5A 124.2(8) . .
C7A C6A Cl2A 118.0(10) . .
C5A C6A Cl2A 117.8(9) . .
C6A C7A C8A 119.5(11) . .
C6A C7A H7A 120.3 . .
C8A C7A H7A 120.3 . .
C3A C8A C7A 116.5(11) . .
C3A C8A H8A 121.7 . .
C7A C8A H8A 121.7 . .
N2 C9 C10 111.76(19) . .
N2 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N2 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C12 C10 C11 110.2(2) . .
C12 C10 C9 109.3(2) . .
C11 C10 C9 110.8(2) . .
C12 C10 H10 108.8 . .
C11 C10 H10 108.8 . .
C9 C10 H10 108.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 C14 113.1(2) . .
N2 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
N2 C13 H13B 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C15 C14 C13 113.7(3) . .
C15 C14 C16 111.1(2) . .
C13 C14 C16 106.6(3) . .
C15 C14 H14 108.4 . .
C13 C14 H14 108.4 . .
C16 C14 H14 108.4 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.2475(6) 2_665
Cu1 S1 2.2475(6) 3_565
Cu1 S1 2.2475(6) .
S1 C1 1.695(2) .
O1 C2 1.210(3) .
N1 C2 1.381(3) .
N1 C1 1.398(3) .
N1 H1 0.8800 .
N2 C1 1.319(3) .
N2 C9 1.475(3) .
N2 C13 1.481(3) .
C2 C3A 1.505(5) .
C2 C3 1.511(4) .
C3 C8 1.383(4) .
C3 C4 1.409(4) .
C4 C5 1.393(5) .
C4 Cl1 1.730(4) .
C5 C6 1.373(6) .
C5 H5 0.9500 .
C6 C7 1.369(7) .
C6 Cl2 1.738(3) .
C7 C8 1.388(4) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C3A C8A 1.381(6) .
C3A C4A 1.404(5) .
C4A C5A 1.391(6) .
C4A Cl1A 1.725(5) .
C5A C6A 1.369(7) .
C5A H5A 0.9500 .
C6A C7A 1.366(8) .
C6A Cl2A 1.734(5) .
C7A C8A 1.386(5) .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
C9 C10 1.536(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C12 1.521(3) .
C10 C11 1.534(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.527(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.510(4) .
C14 C16 1.538(4) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 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
S1 Cu1 S1 C1 159.60(8) 2_665
S1 Cu1 S1 C1 -47.04(9) 3_565
C9 N2 C1 N1 -14.8(3) .
C13 N2 C1 N1 174.04(19) .
C9 N2 C1 S1 161.27(17) .
C13 N2 C1 S1 -9.9(3) .
C2 N1 C1 N2 -57.3(3) .
C2 N1 C1 S1 126.44(19) .
Cu1 S1 C1 N2 175.84(16) .
Cu1 S1 C1 N1 -8.09(18) .
C1 N1 C2 O1 3.2(3) .
C1 N1 C2 C3A 179.0(12) .
C1 N1 C2 C3 178.9(5) .
O1 C2 C3 C8 139.0(7) .
N1 C2 C3 C8 -36.4(10) .
C3A C2 C3 C8 144(8) .
O1 C2 C3 C4 -33.6(12) .
N1 C2 C3 C4 151.0(8) .
C3A C2 C3 C4 -28(6) .
C8 C3 C4 C5 -0.7(13) .
C2 C3 C4 C5 172.3(7) .
C8 C3 C4 Cl1 177.7(7) .
C2 C3 C4 Cl1 -9.3(13) .
C3 C4 C5 C6 -0.3(13) .
Cl1 C4 C5 C6 -178.8(6) .
C4 C5 C6 C7 0.2(11) .
C4 C5 C6 Cl2 178.6(6) .
C5 C6 C7 C8 0.9(10) .
Cl2 C6 C7 C8 -177.5(5) .
C4 C3 C8 C7 1.9(14) .
C2 C3 C8 C7 -171.1(7) .
C6 C7 C8 C3 -2.0(11) .
O1 C2 C3A C8A 139.9(17) .
N1 C2 C3A C8A -36(3) .
C3 C2 C3A C8A -35(5) .
O1 C2 C3A C4A -43(3) .
N1 C2 C3A C4A 141.3(19) .
C3 C2 C3A C4A 142(9) .
C8A C3A C4A C5A -1(4) .
C2 C3A C4A C5A -178(2) .
C8A C3A C4A Cl1A 178(2) .
C2 C3A C4A Cl1A 1(4) .
C3A C4A C5A C6A -2(3) .
Cl1A C4A C5A C6A 179.4(17) .
C4A C5A C6A C7A 4(3) .
C4A C5A C6A Cl2A -177.7(15) .
C5A C6A C7A C8A -3(3) .
Cl2A C6A C7A C8A 178.6(15) .
C4A C3A C8A C7A 2(4) .
C2 C3A C8A C7A 179.3(18) .
C6A C7A C8A C3A 0(3) .
C1 N2 C9 C10 -89.6(3) .
C13 N2 C9 C10 82.0(2) .
N2 C9 C10 C12 -167.0(2) .
N2 C9 C10 C11 71.4(3) .
C1 N2 C13 C14 -78.5(3) .
C9 N2 C13 C14 109.5(2) .
N2 C13 C14 C15 -51.6(3) .
N2 C13 C14 C16 -174.4(2) .
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 40 3 ' '
2 0.000 0.000 0.500 46 7 ' '
3 0.333 0.667 0.167 44 7 ' '
4 0.333 0.667 0.667 38 3 ' '
5 0.667 0.333 0.833 44 7 ' '
6 0.667 0.333 0.333 38 3 ' '
