#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/42/1504263.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_1504263
loop_
_publ_author_name
'Colquhoun, Howard M.'
'Greenland, Barnaby W.'
'Zhu, Zhixue'
'Shaw, John S.'
'Cardin, Christine J.'
'Burattini, Stefano'
'Elliott, Joanne M.'
'Basu, Subhadeep'
'Gasa, Travis B.'
'Stoddart, J. Fraser'
_publ_section_title
;
 A general synthesis of macrocyclic pi-electron-acceptor systems.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5238
_journal_page_last               5241
_journal_paper_doi               10.1021/ol9021782
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C54 H32 N6 Ni O6 S6'
_chemical_formula_weight         1111.93
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-08-09T14:18:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.715(4)
_cell_angle_beta                 96.989(4)
_cell_angle_gamma                94.173(4)
_cell_formula_units_Z            2
_cell_length_a                   12.9225(6)
_cell_length_b                   15.4857(7)
_cell_length_c                   17.3378(8)
_cell_measurement_temperature    150(2)
_cell_volume                     3217.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_unetI/netI     0.2314
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20076
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.76
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         12538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.76
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.329
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                5183
_reflns_number_total             12538
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ol9021782_si_001.cif
_cod_data_source_block           boxni
_cod_original_cell_volume        3217.7(3)
_cod_database_code               1504263
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
H55 H -0.195(3) 0.541(3) 0.583(3) 0.032(14) Uiso 1 1 d .
H36 H 0.235(3) 0.220(3) 0.729(3) 0.037(15) Uiso 1 1 d .
H6 H -0.117(2) 0.093(2) 0.401(2) 0.001(9) Uiso 1 1 d .
H12 H -0.196(3) 0.670(3) 0.706(3) 0.032(14) Uiso 1 1 d .
H3 H -0.424(3) 0.026(3) 0.352(3) 0.020(12) Uiso 1 1 d .
H56 H -0.126(3) 0.752(3) 0.836(2) 0.009(11) Uiso 1 1 d .
H9 H 0.126(3) -0.003(3) 0.481(3) 0.031(13) Uiso 1 1 d .
H1 H -0.273(3) 0.277(2) 0.303(2) 0.000(10) Uiso 1 1 d .
H37 H 0.310(3) 0.392(3) 0.615(2) 0.010(12) Uiso 1 1 d .
H8 H 0.162(3) 0.311(3) 0.511(3) 0.036(15) Uiso 1 1 d .
H40 H 0.580(3) 0.636(3) 0.988(2) 0.013(11) Uiso 1 1 d .
H4 H -0.164(3) -0.109(3) 0.182(2) 0.003(11) Uiso 1 1 d .
H39 H 0.516(4) 0.529(4) 0.857(3) 0.07(2) Uiso 1 1 d .
H35 H -0.277(3) 0.449(3) 0.443(2) 0.014(12) Uiso 1 1 d .
H34 H -0.506(3) 0.353(3) 0.516(3) 0.032(15) Uiso 1 1 d .
H32 H 0.114(3) 0.573(3) 1.114(3) 0.017(13) Uiso 1 1 d .
H10 H 0.229(3) 0.099(2) 0.599(2) 0.011(11) Uiso 1 1 d .
H13 H -0.330(3) 0.474(3) 0.778(3) 0.030(14) Uiso 1 1 d .
H5 H 0.007(3) -0.136(3) 0.179(3) 0.024(12) Uiso 1 1 d .
H33 H -0.501(3) 0.157(3) 0.378(2) 0.010(11) Uiso 1 1 d .
H38 H 0.374(3) 0.500(3) 0.735(3) 0.030(14) Uiso 1 1 d .
H2 H -0.194(3) 0.137(3) 0.261(2) 0.019(12) Uiso 1 1 d .
H41 H 0.240(3) 0.494(3) 0.931(2) 0.012(11) Uiso 1 1 d .
H17 H 0.223(3) 0.719(3) 0.989(2) 0.015(11) Uiso 1 1 d .
H7 H 0.125(4) -0.036(3) 0.304(3) 0.060(18) Uiso 1 1 d .
H11 H 0.058(4) 0.199(3) 0.389(3) 0.052(16) Uiso 1 1 d .
H51 H 0.306(3) 0.334(3) 0.851(3) 0.022(13) Uiso 1 1 d .
H31 H -0.048(3) 0.610(3) 1.083(3) 0.031(15) Uiso 1 1 d .
H18 H 0.062(3) 0.754(3) 0.961(3) 0.013(13) Uiso 1 1 d .
H57 H -0.450(3) 0.448(3) 0.661(3) 0.026(12) Uiso 1 1 d .
H61 H -0.258(3) 0.546(3) 0.905(2) 0.011(12) Uiso 1 1 d .
H62 H 0.470(3) 0.677(3) 1.085(3) 0.037(15) Uiso 1 1 d .
Ni1 Ni 0.5 1 0.5 0.0259(2) Uani 1 2 d S
S3 S 0.36213(10) 0.98366(9) 0.40885(8) 0.0307(3) Uani 1 1 d .
S5 S 0.53893(10) 0.86307(9) 0.43437(8) 0.0347(3) Uani 1 1 d .
C001 C 0.2908(4) 0.8466(3) 0.2611(3) 0.0303(13) Uani 1 1 d .
C002 C 0.4553(4) 0.7372(4) 0.2854(3) 0.0297(13) Uani 1 1 d .
N1 N 0.4664(3) 0.6653(3) 0.2403(3) 0.0396(12) Uani 1 1 d .
N2 N 0.2264(3) 0.8263(3) 0.2046(3) 0.0501(14) Uani 1 1 d .
C005 C 0.3694(3) 0.8773(3) 0.3345(3) 0.0267(12) Uani 1 1 d .
C006 C 0.4451(3) 0.8249(3) 0.3451(3) 0.0251(12) Uani 1 1 d .
Ni2 Ni 0 0.5 0.5 0.0277(2) Uani 1 2 d S
S7 S -0.01958(11) 0.56570(9) 0.40769(8) 0.0367(4) Uani 1 1 d .
S8 S -0.04071(11) 0.36270(9) 0.40697(8) 0.0364(4) Uani 1 1 d .
C007 C -0.0931(4) 0.3071(4) 0.2389(3) 0.0299(13) Uani 1 1 d .
N4 N -0.0836(4) 0.5141(3) 0.1834(3) 0.0502(14) Uani 1 1 d .
C009 C -0.0520(3) 0.4734(4) 0.3155(3) 0.0308(13) Uani 1 1 d .
N3 N -0.1213(4) 0.2472(3) 0.1787(3) 0.0474(13) Uani 1 1 d .
C011 C -0.0690(4) 0.4933(3) 0.2401(3) 0.0306(13) Uani 1 1 d .
C012 C -0.0611(4) 0.3841(4) 0.3155(3) 0.0304(13) Uani 1 1 d .
S4 S -0.14024(10) 0.71961(9) 0.99383(8) 0.0315(3) Uani 1 1 d .
S6 S -0.45416(10) 0.33466(9) 0.36661(8) 0.0320(3) Uani 1 1 d .
O6 O -0.5636(2) 0.3125(2) 0.3635(2) 0.0372(9) Uani 1 1 d .
O2 O 0.2771(3) 0.6145(2) 1.0738(2) 0.0359(9) Uani 1 1 d .
N5 N 0.3358(3) 0.4257(3) 0.8011(2) 0.0250(10) Uani 1 1 d .
O3 O -0.1255(3) 0.8150(2) 1.0025(2) 0.0374(9) Uani 1 1 d .
N6 N 0.0863(3) 0.0949(3) 0.4294(2) 0.0227(9) Uani 1 1 d .
O1 O -0.2660(2) -0.0155(2) 0.2813(2) 0.0376(9) Uani 1 1 d .
C019 C 0.1794(4) 0.6362(3) 1.0499(3) 0.0280(12) Uani 1 1 d .
O4 O -0.2082(2) 0.6897(2) 1.0424(2) 0.0399(9) Uani 1 1 d .
O5 O -0.4179(3) 0.3844(2) 0.3158(2) 0.0400(9) Uani 1 1 d .
C022 C -0.4004(4) 0.4002(3) 0.4706(3) 0.0278(12) Uani 1 1 d .
C023 C -0.0166(3) 0.6860(3) 1.0158(3) 0.0229(11) Uani 1 1 d .
C024 C -0.3055(4) 0.0694(3) 0.3030(3) 0.0293(12) Uani 1 1 d .
C025 C -0.1573(4) -0.0158(3) 0.2863(3) 0.0272(12) Uani 1 1 d .
C026 C 0.2996(4) 0.3777(4) 0.6559(3) 0.0280(13) Uani 1 1 d .
C027 C 0.2044(3) 0.2201(3) 0.5707(3) 0.0228(11) Uani 1 1 d .
C028 C 0.2609(4) 0.2737(4) 0.7240(3) 0.0334(14) Uani 1 1 d .
C029 C 0.2569(4) 0.2899(3) 0.6511(3) 0.0270(12) Uani 1 1 d .
C030 C -0.3154(4) 0.5046(3) 0.6347(3) 0.0277(12) Uani 1 1 d .
C031 C 0.3383(4) 0.4434(4) 0.7308(3) 0.0280(13) Uani 1 1 d .
C032 C -0.0890(4) 0.0420(3) 0.3551(3) 0.0251(12) Uani 1 1 d .
C033 C -0.2885(4) 0.5233(4) 0.7850(3) 0.0284(13) Uani 1 1 d .
C034 C 0.0538(4) -0.0351(4) 0.2963(3) 0.0340(14) Uani 1 1 d .
C035 C 0.3738(4) 0.4987(3) 0.8816(3) 0.0242(12) Uani 1 1 d .
C036 C -0.1872(3) 0.6553(3) 0.8881(3) 0.0257(12) Uani 1 1 d .
C037 C 0.1360(4) 0.0648(4) 0.4877(3) 0.0274(12) Uani 1 1 d .
C038 C -0.2481(4) 0.5714(4) 0.8672(3) 0.0286(13) Uani 1 1 d .
C039 C 0.0156(4) 0.0311(3) 0.3578(3) 0.0243(12) Uani 1 1 d .
C040 C 0.3412(4) 0.5899(3) 1.0128(3) 0.0294(13) Uani 1 1 d .
C041 C 0.2984(4) 0.3398(4) 0.7987(3) 0.0303(13) Uani 1 1 d .
C042 C -0.3054(4) 0.2252(4) 0.3077(3) 0.0328(14) Uani 1 1 d .
C043 C 0.1947(4) 0.1266(4) 0.5576(3) 0.0262(12) Uani 1 1 d .
C044 C 0.4750(4) 0.5397(4) 0.8969(3) 0.0346(14) Uani 1 1 d .
C045 C -0.2589(4) 0.1451(4) 0.2876(3) 0.0331(13) Uani 1 1 d .
C046 C -0.2623(4) 0.5057(4) 0.5699(3) 0.0315(13) Uani 1 1 d .
C047 C -0.4424(4) 0.1554(4) 0.3568(3) 0.0319(13) Uani 1 1 d .
C048 C 0.1574(4) 0.2481(4) 0.5079(3) 0.0311(13) Uani 1 1 d .
C049 C -0.4126(4) 0.4493(4) 0.6138(3) 0.0329(13) Uani 1 1 d .
C050 C -0.2697(4) 0.5579(3) 0.7229(3) 0.0308(13) Uani 1 1 d .
C051 C -0.1212(4) -0.0819(4) 0.2228(3) 0.0326(14) Uani 1 1 d .
C052 C -0.3965(4) 0.2306(3) 0.3425(3) 0.0276(12) Uani 1 1 d .
C053 C -0.4537(4) 0.3971(4) 0.5330(3) 0.0303(13) Uani 1 1 d .
C054 C -0.3035(4) 0.4542(4) 0.4882(4) 0.0319(13) Uani 1 1 d .
C055 C 0.0676(4) 0.7162(4) 0.9851(3) 0.0313(13) Uani 1 1 d .
C056 C -0.0019(4) 0.6303(4) 1.0626(3) 0.0301(13) Uani 1 1 d .
C057 C -0.1665(4) 0.6914(4) 0.8271(3) 0.0343(13) Uani 1 1 d .
C058 C 0.4441(4) 0.6319(4) 1.0318(3) 0.0357(14) Uani 1 1 d .
C059 C 0.0980(4) 0.1855(4) 0.4386(3) 0.0320(13) Uani 1 1 d .
C060 C -0.2067(4) 0.6416(4) 0.7459(3) 0.0310(13) Uani 1 1 d .
C061 C 0.3067(4) 0.5214(4) 0.9381(3) 0.0308(13) Uani 1 1 d .
C062 C -0.0156(4) -0.0909(4) 0.2282(3) 0.0367(14) Uani 1 1 d .
C063 C 0.1656(4) 0.6907(3) 1.0019(3) 0.0321(13) Uani 1 1 d .
C064 C 0.0952(4) 0.6064(4) 1.0808(3) 0.0322(13) Uani 1 1 d .
C065 C 0.5101(4) 0.6059(4) 0.9742(4) 0.0424(15) Uani 1 1 d .
C066 C -0.3971(4) 0.0732(4) 0.3370(3) 0.0350(14) Uani 1 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
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
S5 Ni1 S5 180.0000(10) . 2_676
S5 Ni1 S3 87.51(5) . 2_676
S5 Ni1 S3 92.49(5) 2_676 2_676
S5 Ni1 S3 92.49(5) . .
S5 Ni1 S3 87.51(5) 2_676 .
S3 Ni1 S3 180.0000(10) 2_676 .
C005 S3 Ni1 102.69(16) . .
C006 S5 Ni1 102.70(16) . .
N2 C001 C005 176.6(5) . .
N1 C002 C006 176.5(5) . .
C006 C005 C001 121.3(4) . .
C006 C005 S3 121.3(4) . .
C001 C005 S3 117.4(3) . .
C005 C006 C002 123.6(4) . .
C005 C006 S5 120.6(4) . .
C002 C006 S5 115.9(3) . .
S7 Ni2 S7 180.0000(10) 2_566 .
S7 Ni2 S8 87.62(5) 2_566 .
S7 Ni2 S8 92.38(5) . .
S7 Ni2 S8 92.38(5) 2_566 2_566
S7 Ni2 S8 87.62(5) . 2_566
S8 Ni2 S8 180 . 2_566
C009 S7 Ni2 103.30(18) . .
C012 S8 Ni2 103.22(18) . .
N3 C007 C012 177.9(6) . .
C012 C009 C011 122.0(5) . .
C012 C009 S7 120.3(4) . .
C011 C009 S7 117.7(4) . .
N4 C011 C009 175.9(6) . .
C009 C012 C007 120.4(5) . .
C009 C012 S8 120.8(4) . .
C007 C012 S8 118.8(4) . .
O3 S4 O4 119.8(2) . .
O3 S4 C023 108.0(2) . .
O4 S4 C023 106.9(2) . .
O3 S4 C036 107.6(2) . .
O4 S4 C036 107.6(2) . .
C023 S4 C036 106.2(2) . .
O6 S6 O5 119.9(2) . .
O6 S6 C022 107.7(2) . .
O5 S6 C022 107.0(2) . .
O6 S6 C052 107.9(2) . .
O5 S6 C052 107.7(2) . .
C022 S6 C052 105.8(2) . .
C019 O2 C040 116.0(4) . .
C031 N5 C041 120.5(4) . .
C031 N5 C035 120.0(4) . .
C041 N5 C035 119.4(4) . .
C059 N6 C037 120.7(4) . .
C059 N6 C039 118.4(4) . .
C037 N6 C039 120.8(4) . .
C024 O1 C025 118.3(3) . .
C063 C019 O2 122.1(4) . .
C063 C019 C064 120.2(5) . .
O2 C019 C064 117.5(5) . .
C053 C022 C054 120.6(5) . .
C053 C022 S6 119.7(4) . .
C054 C022 S6 119.7(4) . .
C056 C023 C055 119.7(5) . .
C056 C023 S4 121.4(3) . .
C055 C023 S4 119.0(4) . .
C066 C024 O1 115.9(4) . .
C066 C024 C045 121.5(5) . .
O1 C024 C045 122.5(4) . .
C032 C025 C051 121.1(5) . .
C032 C025 O1 121.5(4) . .
C051 C025 O1 117.2(4) . .
C031 C026 C029 120.2(5) . .
C043 C027 C048 117.8(5) . .
C043 C027 C029 121.6(5) . .
C048 C027 C029 120.4(5) . .
C041 C028 C029 122.7(5) . .
C028 C029 C026 116.8(5) . .
C028 C029 C027 122.1(4) . .
C026 C029 C027 121.1(5) . .
C046 C030 C049 117.2(5) . .
C046 C030 C050 121.4(5) . .
C049 C030 C050 121.4(4) . .
N5 C031 C026 120.8(5) . .
C039 C032 C025 117.4(4) . .
C038 C033 C050 121.4(5) . .
C062 C034 C039 118.5(5) . .
C061 C035 C044 123.0(5) . .
C061 C035 N5 118.3(4) . .
C044 C035 N5 118.6(4) . .
C038 C036 C057 120.6(5) . .
C038 C036 S4 119.3(4) . .
C057 C036 S4 120.1(4) . .
C043 C037 N6 119.9(5) . .
C036 C038 C033 119.2(5) . .
C032 C039 C034 122.9(5) . .
C032 C039 N6 116.4(4) . .
C034 C039 N6 120.8(4) . .
C061 C040 C058 120.3(5) . .
C061 C040 O2 121.2(4) . .
C058 C040 O2 118.3(4) . .
C028 C041 N5 118.8(5) . .
C045 C042 C052 120.5(5) . .
C037 C043 C027 120.8(5) . .
C035 C044 C065 117.6(5) . .
C042 C045 C024 118.8(5) . .
C054 C046 C030 121.4(5) . .
C052 C047 C066 120.4(5) . .
C059 C048 C027 120.6(5) . .
C053 C049 C030 122.0(5) . .
C060 C050 C033 117.9(5) . .
C060 C050 C030 122.0(5) . .
C033 C050 C030 120.1(5) . .
C062 C051 C025 119.7(5) . .
C047 C052 C042 120.4(5) . .
C047 C052 S6 120.6(4) . .
C042 C052 S6 118.9(4) . .
C022 C053 C049 119.6(5) . .
C046 C054 C022 119.3(5) . .
C063 C055 C023 119.8(5) . .
C064 C056 C023 120.7(5) . .
C060 C057 C036 118.9(5) . .
C065 C058 C040 119.5(5) . .
N6 C059 C048 120.0(5) . .
C057 C060 C050 122.0(5) . .
C035 C061 C040 118.6(5) . .
C034 C062 C051 120.4(5) . .
C019 C063 C055 119.8(5) . .
C056 C064 C019 119.7(5) . .
C058 C065 C044 120.9(5) . .
C024 C066 C047 118.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S5 2.1705(13) .
Ni1 S5 2.1705(13) 2_676
Ni1 S3 2.1714(13) 2_676
Ni1 S3 2.1715(13) .
S3 C005 1.733(5) .
S5 C006 1.743(5) .
C001 N2 1.144(6) .
C001 C005 1.442(7) .
C002 N1 1.155(6) .
C002 C006 1.430(7) .
C005 C006 1.349(6) .
Ni2 S7 2.1675(13) 2_566
Ni2 S7 2.1675(13) .
Ni2 S8 2.1717(14) .
Ni2 S8 2.1717(14) 2_566
S7 C009 1.728(5) .
S8 C012 1.721(5) .
C007 N3 1.135(6) .
C007 C012 1.443(7) .
N4 C011 1.134(6) .
C009 C012 1.379(6) .
C009 C011 1.436(7) .
S4 O3 1.429(3) .
S4 O4 1.442(3) .
S4 C023 1.754(5) .
S4 C036 1.769(5) .
S6 O6 1.422(3) .
S6 O5 1.447(3) .
S6 C022 1.767(5) .
S6 C052 1.767(5) .
O2 C019 1.382(5) .
O2 C040 1.391(5) .
N5 C031 1.341(6) .
N5 C041 1.367(6) .
N5 C035 1.468(5) .
N6 C059 1.352(6) .
N6 C037 1.362(6) .
N6 C039 1.455(5) .
O1 C024 1.392(5) .
O1 C025 1.396(5) .
C019 C063 1.378(7) .
C019 C064 1.385(6) .
C022 C053 1.363(6) .
C022 C054 1.394(6) .
C023 C056 1.377(7) .
C023 C055 1.386(6) .
C024 C066 1.383(6) .
C024 C045 1.399(6) .
C025 C032 1.382(6) .
C025 C051 1.382(7) .
C026 C031 1.360(6) .
C026 C029 1.402(6) .
C027 C043 1.382(6) .
C027 C048 1.391(7) .
C027 C029 1.490(6) .
C028 C041 1.356(7) .
C028 C029 1.366(7) .
C030 C046 1.390(6) .
C030 C049 1.401(6) .
C030 C050 1.492(6) .
C032 C039 1.372(6) .
C033 C038 1.380(7) .
C033 C050 1.392(7) .
C034 C062 1.373(7) .
C034 C039 1.377(6) .
C035 C061 1.361(6) .
C035 C044 1.365(6) .
C036 C038 1.380(6) .
C036 C057 1.396(6) .
C037 C043 1.360(6) .
C040 C061 1.366(6) .
C040 C058 1.387(6) .
C042 C045 1.375(7) .
C042 C052 1.381(6) .
C044 C065 1.382(7) .
C046 C054 1.385(7) .
C047 C052 1.379(6) .
C047 C066 1.393(7) .
C048 C059 1.362(6) .
C049 C053 1.376(7) .
C050 C060 1.386(6) .
C051 C062 1.377(7) .
C055 C063 1.380(7) .
C056 C064 1.363(7) .
C057 C060 1.370(7) .
C058 C065 1.369(7) .
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 -0.019 0.000 0.000 728 229 ' '
2 -0.143 0.254 0.616 125 56 ' '
3 0.143 0.746 0.383 125 56 ' '
