#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:53:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178981 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/04/4120461.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_4120461
loop_
_publ_author_name
'Furuyama, Taniyuki'
'Satoh, Koh'
'Kushiya, Tomofumi'
'Kobayashi, Nagao'
_publ_section_title
;
 Design, Synthesis, and Properties of Phthalocyanine Complexes with
 Main-Group Elements Showing Main Absorption and Fluorescence beyond 1000
 nm.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              765
_journal_page_last               776
_journal_paper_doi               10.1021/ja411016f
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C96 H82 N8 S8'
_chemical_formula_sum            'C96 H70 N8 S8'
_chemical_formula_weight         1592.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.0050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.099(5)
_cell_length_b                   11.4435(14)
_cell_length_c                   27.428(6)
_cell_measurement_temperature    100(2)
_cell_volume                     9119(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49770
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.7497
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0424
_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)+(0.0587P)²+1.3165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                7314
_reflns_number_total             10699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja411016f_si_002.cif
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4120461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.64888(5) 0.20253(12) 0.46620(7) 0.0230(3) Uani 1 1 d .
C1 C 0.73484(6) 0.02594(14) 0.60448(9) 0.0223(4) Uani 1 1 d .
C2 C 0.68820(6) 0.05875(14) 0.55621(8) 0.0215(3) Uani 1 1 d .
N2 N 0.68661(5) 0.30969(13) 0.43742(7) 0.0248(3) Uani 1 1 d .
C3 C 0.60843(6) 0.55852(16) 0.34175(9) 0.0260(4) Uani 1 1 d .
N3 N 0.72832(5) 0.14254(13) 0.53187(7) 0.0237(3) Uani 1 1 d .
H45 H 0.7351 0.1828 0.5128 0.028 Uiso 1 1 calc R
N4 N 0.69841(5) 0.45434(13) 0.38513(7) 0.0244(3) Uani 1 1 d .
C4 C 0.67240(6) -0.04453(16) 0.61437(9) 0.0276(4) Uani 1 1 d .
H47 H 0.6518 -0.0727 0.6178 0.033 Uiso 1 1 calc R
C5 C 0.75180(6) -0.03564(15) 0.66159(9) 0.0249(4) Uani 1 1 d .
C6 C 0.63126(6) 0.45386(15) 0.37454(8) 0.0235(4) Uani 1 1 d .
C7 C 0.57212(6) 0.39397(16) 0.37645(9) 0.0277(4) Uani 1 1 d .
C8 C 0.65556(6) 0.02174(15) 0.55951(9) 0.0239(4) Uani 1 1 d .
C9 C 0.68545(6) 0.13881(15) 0.51211(8) 0.0221(4) Uani 1 1 d .
C10 C 0.65072(6) 0.28745(15) 0.43421(8) 0.0221(4) Uani 1 1 d .
C11 C 0.54862(6) 0.49667(17) 0.34131(10) 0.0328(4) Uani 1 1 d .
H48 H 0.5202 0.5117 0.3284 0.039 Uiso 1 1 calc R
C12 C 0.67526(6) 0.40720(15) 0.40020(8) 0.0233(4) Uani 1 1 d .
C13 C 0.75871(6) 0.07387(15) 0.58567(9) 0.0232(4) Uani 1 1 d .
C14 C 0.71893(6) -0.07002(16) 0.66409(9) 0.0277(4) Uani 1 1 d .
H49 H 0.7284 -0.1117 0.7004 0.033 Uiso 1 1 calc R
C15 C 0.61451(6) 0.37528(15) 0.39368(9) 0.0238(4) Uani 1 1 d .
C16 C 0.56638(6) 0.57666(16) 0.32520(10) 0.0300(4) Uani 1 1 d .
H50 H 0.5498 0.6443 0.3027 0.036 Uiso 1 1 calc R
S1 S 0.811420(15) -0.05956(4) 0.72594(2) 0.03082(12) Uani 1 1 d .
C17 C 0.81228(6) -0.08540(19) 0.79082(10) 0.0348(5) Uani 1 1 d .
C18 C 0.81671(7) 0.0091(2) 0.82701(10) 0.0413(5) Uani 1 1 d .
C19 C 0.81486(8) -0.0149(3) 0.87554(12) 0.0597(7) Uani 1 1 d .
H51 H 0.8179 0.0454 0.9009 0.072 Uiso 1 1 calc R
C20 C 0.80851(9) -0.1288(3) 0.88538(13) 0.0675(9) Uani 1 1 d .
H52 H 0.8069 -0.1436 0.9172 0.081 Uiso 1 1 calc R
C21 C 0.80449(9) -0.2199(3) 0.84947(14) 0.0636(8) Uani 1 1 d .
H53 H 0.8000 -0.2952 0.8570 0.076 Uiso 1 1 calc R
C22 C 0.80698(7) -0.2011(2) 0.80230(12) 0.0468(6) Uani 1 1 d .
C23 C 0.82214(8) 0.1318(2) 0.81440(12) 0.0525(6) Uani 1 1 d .
H54 H 0.8494 0.1373 0.8206 0.079 Uiso 1 1 calc R
H55 H 0.8248 0.1836 0.8443 0.079 Uiso 1 1 calc R
H56 H 0.7958 0.1531 0.7701 0.079 Uiso 1 1 calc R
C24 C 0.80211(9) -0.3031(2) 0.76341(14) 0.0608(7) Uani 1 1 d .
H57 H 0.7746 -0.2940 0.7182 0.091 Uiso 1 1 calc R
H58 H 0.8003 -0.3742 0.7802 0.091 Uiso 1 1 calc R
H59 H 0.8283 -0.3061 0.7671 0.091 Uiso 1 1 calc R
S2 S 0.596983(15) 0.06111(4) 0.49802(2) 0.02974(12) Uani 1 1 d .
C25 C 0.57361(6) -0.01587(17) 0.52679(9) 0.0314(4) Uani 1 1 d .
C26 C 0.56570(6) -0.13629(19) 0.51618(11) 0.0403(5) Uani 1 1 d .
C27 C 0.55034(7) -0.1935(2) 0.54350(13) 0.0506(6) Uani 1 1 d .
H60 H 0.5451 -0.2737 0.5375 0.061 Uiso 1 1 calc R
C28 C 0.54288(8) -0.1340(2) 0.57902(13) 0.0543(7) Uani 1 1 d .
H61 H 0.5331 -0.1742 0.5973 0.065 Uiso 1 1 calc R
C29 C 0.54965(8) -0.0152(2) 0.58783(12) 0.0500(6) Uani 1 1 d .
H62 H 0.5439 0.0244 0.6113 0.060 Uiso 1 1 calc R
C30 C 0.56521(6) 0.04670(19) 0.56180(10) 0.0372(5) Uani 1 1 d .
C31 C 0.57492(8) -0.2036(2) 0.47818(13) 0.0527(6) Uani 1 1 d .
H63 H 0.6072 -0.2209 0.5066 0.079 Uiso 1 1 calc R
H64 H 0.5657 -0.1572 0.4419 0.079 Uiso 1 1 calc R
H65 H 0.5577 -0.2752 0.4621 0.079 Uiso 1 1 calc R
C32 C 0.57246(8) 0.1766(2) 0.57220(12) 0.0462(6) Uani 1 1 d .
H66 H 0.6040 0.1946 0.5951 0.069 Uiso 1 1 calc R
H67 H 0.5652 0.2025 0.5977 0.069 Uiso 1 1 calc R
H68 H 0.5528 0.2155 0.5305 0.069 Uiso 1 1 calc R
S3 S 0.550278(17) 0.29161(4) 0.39767(3) 0.04080(15) Uani 1 1 d .
C33 C 0.50490(6) 0.37353(16) 0.38210(10) 0.0310(4) Uani 1 1 d .
C34 C 0.51596(6) 0.45072(17) 0.43059(10) 0.0327(4) Uani 1 1 d .
C35 C 0.48003(7) 0.51208(17) 0.41811(10) 0.0343(4) Uani 1 1 d .
H69 H 0.4864 0.5643 0.4493 0.041 Uiso 1 1 calc R
C36 C 0.43500(6) 0.49672(17) 0.36016(10) 0.0333(4) Uani 1 1 d .
H70 H 0.4115 0.5385 0.3529 0.040 Uiso 1 1 calc R
C37 C 0.42465(6) 0.42039(16) 0.31337(10) 0.0315(4) Uani 1 1 d .
H71 H 0.3942 0.4110 0.2747 0.038 Uiso 1 1 calc R
C38 C 0.45920(6) 0.35653(16) 0.32293(10) 0.0303(4) Uani 1 1 d .
C39 C 0.56503(7) 0.4696(2) 0.49329(11) 0.0456(6) Uani 1 1 d .
H72 H 0.5814 0.5107 0.4839 0.068 Uiso 1 1 calc R
H73 H 0.5794 0.3954 0.5128 0.068 Uiso 1 1 calc R
H74 H 0.5655 0.5148 0.5232 0.068 Uiso 1 1 calc R
C40 C 0.44716(8) 0.2741(2) 0.27103(11) 0.0445(5) Uani 1 1 d .
H75 H 0.4146 0.2769 0.2341 0.067 Uiso 1 1 calc R
H76 H 0.4558 0.1961 0.2883 0.067 Uiso 1 1 calc R
H77 H 0.4634 0.2963 0.2574 0.067 Uiso 1 1 calc R
S4 S 0.633076(16) 0.66176(4) 0.32505(3) 0.03114(12) Uani 1 1 d .
C41 C 0.60440(7) 0.79130(16) 0.31642(11) 0.0331(4) Uani 1 1 d .
C42 C 0.62013(8) 0.8499(2) 0.37382(12) 0.0472(6) Uani 1 1 d .
C43 C 0.59854(11) 0.9538(2) 0.36577(16) 0.0598(7) Uani 1 1 d .
H46 H 0.6082 0.9939 0.4026 0.072 Uiso 1 1 calc R
C44 C 0.56371(11) 0.9980(2) 0.30532(19) 0.0669(8) Uani 1 1 d .
H78 H 0.5502 1.0684 0.3013 0.080 Uiso 1 1 calc R
C45 C 0.54816(9) 0.9399(2) 0.24981(15) 0.0556(7) Uani 1 1 d .
H26 H 0.5239 0.9711 0.2087 0.067 Uiso 1 1 calc R
C46 C 0.56824(7) 0.83494(18) 0.25426(11) 0.0395(5) Uani 1 1 d .
C47 C 0.65864(10) 0.8030(3) 0.44152(13) 0.0731(9) Uani 1 1 d .
H42 H 0.6647 0.8563 0.4736 0.110 Uiso 1 1 calc R
H43 H 0.6858 0.7942 0.4479 0.110 Uiso 1 1 calc R
H44 H 0.6499 0.7284 0.4463 0.110 Uiso 1 1 calc R
C48 C 0.55034(9) 0.7688(2) 0.19396(12) 0.0570(7) Uani 1 1 d .
H79 H 0.5253 0.8113 0.1556 0.086 Uiso 1 1 calc R
H80 H 0.5397 0.6933 0.1941 0.086 Uiso 1 1 calc R
H81 H 0.5745 0.7594 0.1935 0.086 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'
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
C9 N1 C10 121.61(14) .
C2 C1 C5 121.73(15) .
C2 C1 C13 107.60(15) .
C5 C1 C13 130.51(15) .
C8 C2 C1 121.29(15) .
C8 C2 C9 132.48(15) .
C1 C2 C9 106.05(14) .
C10 N2 C12 107.23(14) .
C16 C3 C6 116.15(16) .
C16 C3 S4 122.91(14) .
C6 C3 S4 120.91(13) .
C13 N3 C9 110.99(14) .
C13 N4 C12 124.04(15) 7_656
C14 C4 C8 122.36(16) .
C14 C5 C1 115.62(15) .
C14 C5 S1 123.58(14) .
C1 C5 S1 120.74(13) .
C3 C6 C15 122.04(15) .
C3 C6 C12 131.49(16) .
C15 C6 C12 106.28(15) .
C15 C7 C11 116.24(16) .
C15 C7 S3 120.78(13) .
C11 C7 S3 122.97(13) .
C4 C8 C2 116.11(15) .
C4 C8 S2 122.88(13) .
C2 C8 S2 120.99(13) .
N1 C9 N3 127.88(15) .
N1 C9 C2 124.51(15) .
N3 C9 C2 107.33(14) .
N1 C10 N2 126.36(15) .
N1 C10 C15 123.06(14) .
N2 C10 C15 110.47(14) .
C16 C11 C7 122.26(16) .
N4 C12 N2 127.67(15) .
N4 C12 C6 121.93(15) .
N2 C12 C6 110.34(14) .
N4 C13 N3 128.85(15) 7_656
N4 C13 C1 123.38(15) 7_656
N3 C13 C1 107.60(14) .
C5 C14 C4 122.59(17) .
C7 C15 C6 121.19(16) .
C7 C15 C10 133.20(16) .
C6 C15 C10 105.51(14) .
C11 C16 C3 121.95(17) .
C5 S1 C17 98.85(8) .
C18 C17 C22 122.4(2) .
C18 C17 S1 119.43(16) .
C22 C17 S1 118.17(18) .
C17 C18 C19 117.4(2) .
C17 C18 C23 122.1(2) .
C19 C18 C23 120.5(2) .
C20 C19 C18 119.8(3) .
C21 C20 C19 121.7(2) .
C20 C21 C22 120.7(3) .
C21 C22 C17 118.0(3) .
C21 C22 C24 119.3(2) .
C17 C22 C24 122.6(2) .
C8 S2 C25 99.89(8) .
C26 C25 C30 121.64(18) .
C26 C25 S2 120.03(16) .
C30 C25 S2 118.29(15) .
C27 C26 C25 117.7(2) .
C27 C26 C31 120.9(2) .
C25 C26 C31 121.35(19) .
C28 C27 C26 121.3(2) .
C27 C28 C29 120.6(2) .
C28 C29 C30 120.6(2) .
C29 C30 C25 118.2(2) .
C29 C30 C32 119.6(2) .
C25 C30 C32 122.24(18) .
C7 S3 C33 101.26(8) .
C34 C33 C38 121.88(17) .
C34 C33 S3 118.49(14) .
C38 C33 S3 119.60(16) .
C35 C34 C33 117.67(17) .
C35 C34 C39 120.9(2) .
C33 C34 C39 121.46(18) .
C36 C35 C34 121.16(19) .
C37 C36 C35 120.56(18) .
C36 C37 C38 120.99(18) .
C37 C38 C33 117.75(18) .
C37 C38 C40 120.12(18) .
C33 C38 C40 122.13(17) .
C3 S4 C41 100.81(9) .
C46 C41 C42 121.46(19) .
C46 C41 S4 119.80(16) .
C42 C41 S4 118.71(17) .
C43 C42 C41 117.6(2) .
C43 C42 C47 120.2(2) .
C41 C42 C47 122.3(2) .
C44 C43 C42 121.4(2) .
C43 C44 C45 120.8(2) .
C44 C45 C46 120.9(3) .
C41 C46 C45 117.9(2) .
C41 C46 C48 120.85(19) .
C45 C46 C48 121.2(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C9 1.324(2) .
N1 C10 1.343(2) .
C1 C2 1.410(2) .
C1 C5 1.414(2) .
C1 C13 1.443(2) .
C2 C8 1.404(2) .
C2 C9 1.463(2) .
N2 C10 1.370(2) .
N2 C12 1.370(2) .
C3 C16 1.398(2) .
C3 C6 1.402(2) .
C3 S4 1.7676(18) .
N3 C13 1.364(2) .
N3 C9 1.375(2) .
N4 C13 1.327(2) 7_656
N4 C12 1.335(2) .
C4 C14 1.391(2) .
C4 C8 1.395(2) .
C5 C14 1.389(2) .
C5 S1 1.7657(17) .
C6 C15 1.405(2) .
C6 C12 1.456(2) .
C7 C15 1.403(2) .
C7 C11 1.403(3) .
C7 S3 1.7623(18) .
C8 S2 1.7671(17) .
C10 C15 1.464(2) .
C11 C16 1.388(3) .
C13 N4 1.327(2) 7_656
S1 C17 1.782(2) .
C17 C18 1.398(3) .
C17 C22 1.408(3) .
C18 C19 1.408(3) .
C18 C23 1.495(3) .
C19 C20 1.386(4) .
C20 C21 1.369(4) .
C21 C22 1.378(3) .
C22 C24 1.504(4) .
S2 C25 1.7883(19) .
C25 C26 1.400(3) .
C25 C30 1.402(3) .
C26 C27 1.398(3) .
C26 C31 1.521(3) .
C27 C28 1.371(4) .
C28 C29 1.375(4) .
C29 C30 1.400(3) .
C30 C32 1.504(3) .
S3 C33 1.7875(18) .
C33 C34 1.402(3) .
C33 C38 1.408(3) .
C34 C35 1.393(3) .
C34 C39 1.506(3) .
C35 C36 1.383(3) .
C36 C37 1.371(3) .
C37 C38 1.398(2) .
C38 C40 1.497(3) .
S4 C41 1.776(2) .
C41 C46 1.389(3) .
C41 C42 1.418(3) .
C42 C43 1.388(3) .
C42 C47 1.504(4) .
C43 C44 1.355(4) .
C44 C45 1.375(4) .
C45 C46 1.395(3) .
C46 C48 1.499(3) .
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
C5 C1 C2 C8 -6.4(3) . .
C13 C1 C2 C8 177.81(16) . .
C5 C1 C2 C9 169.28(16) . .
C13 C1 C2 C9 -6.54(19) . .
C2 C1 C5 C14 5.3(3) . .
C13 C1 C5 C14 -179.94(18) . .
C2 C1 C5 S1 -171.98(14) . .
C13 C1 C5 S1 2.8(3) . .
C16 C3 C6 C15 -4.2(3) . .
S4 C3 C6 C15 174.11(14) . .
C16 C3 C6 C12 -178.49(19) . .
S4 C3 C6 C12 -0.2(3) . .
C14 C4 C8 C2 1.8(3) . .
C14 C4 C8 S2 -176.68(15) . .
C1 C2 C8 C4 2.6(3) . .
C9 C2 C8 C4 -171.74(18) . .
C1 C2 C8 S2 -178.86(13) . .
C9 C2 C8 S2 6.8(3) . .
C10 N1 C9 N3 -3.6(3) . .
C10 N1 C9 C2 169.46(16) . .
C13 N3 C9 N1 172.75(17) . .
C13 N3 C9 C2 -1.29(19) . .
C8 C2 C9 N1 5.6(3) . .
C1 C2 C9 N1 -169.37(16) . .
C8 C2 C9 N3 179.89(18) . .
C1 C2 C9 N3 4.92(19) . .
C9 N1 C10 N2 9.0(3) . .
C9 N1 C10 C15 -166.70(16) . .
C12 N2 C10 N1 -176.83(17) . .
C12 N2 C10 C15 -0.7(2) . .
C15 C7 C11 C16 -1.0(3) . .
S3 C7 C11 C16 179.74(16) . .
C13 N4 C12 N2 -13.3(3) 7_656 .
C13 N4 C12 C6 169.88(17) 7_656 .
C10 N2 C12 N4 -174.01(18) . .
C10 N2 C12 C6 3.1(2) . .
C3 C6 C12 N4 -12.1(3) . .
C15 C6 C12 N4 172.95(16) . .
C3 C6 C12 N2 170.63(18) . .
C15 C6 C12 N2 -4.3(2) . .
C9 N3 C13 N4 172.57(18) . 7_656
C9 N3 C13 C1 -2.81(19) . .
C2 C1 C13 N4 -169.77(16) . 7_656
C5 C1 C13 N4 14.9(3) . 7_656
C2 C1 C13 N3 5.92(19) . .
C5 C1 C13 N3 -169.40(17) . .
C1 C5 C14 C4 -0.9(3) . .
S1 C5 C14 C4 176.32(15) . .
C8 C4 C14 C5 -2.7(3) . .
C11 C7 C15 C6 -2.1(3) . .
S3 C7 C15 C6 177.23(14) . .
C11 C7 C15 C10 173.6(2) . .
S3 C7 C15 C10 -7.1(3) . .
C3 C6 C15 C7 4.8(3) . .
C12 C6 C15 C7 -179.63(17) . .
C3 C6 C15 C10 -171.90(17) . .
C12 C6 C15 C10 3.67(19) . .
N1 C10 C15 C7 -1.8(3) . .
N2 C10 C15 C7 -178.1(2) . .
N1 C10 C15 C6 174.30(16) . .
N2 C10 C15 C6 -2.0(2) . .
C7 C11 C16 C3 1.5(3) . .
C6 C3 C16 C11 1.1(3) . .
S4 C3 C16 C11 -177.14(16) . .
C14 C5 S1 C17 -18.26(18) . .
C1 C5 S1 C17 158.80(16) . .
C5 S1 C17 C18 -87.85(16) . .
C5 S1 C17 C22 90.22(16) . .
C22 C17 C18 C19 -1.1(3) . .
S1 C17 C18 C19 176.84(15) . .
C22 C17 C18 C23 -179.77(19) . .
S1 C17 C18 C23 -1.8(3) . .
C17 C18 C19 C20 -0.5(3) . .
C23 C18 C19 C20 178.2(2) . .
C18 C19 C20 C21 0.8(4) . .
C19 C20 C21 C22 0.5(4) . .
C20 C21 C22 C17 -2.0(3) . .
C20 C21 C22 C24 -179.6(2) . .
C18 C17 C22 C21 2.4(3) . .
S1 C17 C22 C21 -175.63(17) . .
C18 C17 C22 C24 179.9(2) . .
S1 C17 C22 C24 1.9(3) . .
C4 C8 S2 C25 -4.34(18) . .
C2 C8 S2 C25 177.22(15) . .
C8 S2 C25 C26 -78.26(16) . .
C8 S2 C25 C30 99.50(16) . .
C30 C25 C26 C27 -1.9(3) . .
S2 C25 C26 C27 175.75(15) . .
C30 C25 C26 C31 -179.96(19) . .
S2 C25 C26 C31 -2.3(3) . .
C25 C26 C27 C28 0.5(3) . .
C31 C26 C27 C28 178.6(2) . .
C26 C27 C28 C29 1.1(4) . .
C27 C28 C29 C30 -1.3(4) . .
C28 C29 C30 C25 0.0(3) . .
C28 C29 C30 C32 -179.9(2) . .
C26 C25 C30 C29 1.7(3) . .
S2 C25 C30 C29 -176.04(16) . .
C26 C25 C30 C32 -178.49(19) . .
S2 C25 C30 C32 3.8(3) . .
C15 C7 S3 C33 166.88(16) . .
C11 C7 S3 C33 -13.9(2) . .
C7 S3 C33 C34 -82.76(16) . .
C7 S3 C33 C38 99.19(16) . .
C38 C33 C34 C35 -0.8(3) . .
S3 C33 C34 C35 -178.77(14) . .
C38 C33 C34 C39 -179.07(18) . .
S3 C33 C34 C39 2.9(2) . .
C33 C34 C35 C36 0.5(3) . .
C39 C34 C35 C36 178.82(19) . .
C34 C35 C36 C37 -0.1(3) . .
C35 C36 C37 C38 -0.1(3) . .
C36 C37 C38 C33 -0.1(3) . .
C36 C37 C38 C40 -179.69(18) . .
C34 C33 C38 C37 0.6(3) . .
S3 C33 C38 C37 178.57(13) . .
C34 C33 C38 C40 -179.87(18) . .
S3 C33 C38 C40 -1.9(2) . .
C16 C3 S4 C41 21.08(19) . .
C6 C3 S4 C41 -157.08(16) . .
C3 S4 C41 C46 -102.30(16) . .
C3 S4 C41 C42 79.63(17) . .
C46 C41 C42 C43 -1.0(3) . .
S4 C41 C42 C43 177.04(17) . .
C46 C41 C42 C47 178.9(2) . .
S4 C41 C42 C47 -3.1(3) . .
C41 C42 C43 C44 -0.1(4) . .
C47 C42 C43 C44 -179.9(2) . .
C42 C43 C44 C45 1.0(4) . .
C43 C44 C45 C46 -0.9(4) . .
C42 C41 C46 C45 1.1(3) . .
S4 C41 C46 C45 -176.92(16) . .
C42 C41 C46 C48 -176.7(2) . .
S4 C41 C46 C48 5.3(3) . .
C44 C45 C46 C41 -0.2(3) . .
C44 C45 C46 C48 177.7(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 0.250 0.750 0.000 384 105 ' '
2 0.750 0.250 0.000 384 105 ' '
3 0.250 0.250 0.500 384 105 ' '
4 0.750 -0.250 0.500 384 105 ' '
