#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:15:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205359.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_7205359
loop_
_publ_author_name
'Xiong, Shunshun'
'Wang, Sujing'
'Tang, Xinjun'
'Wang, Zhiyong'
_publ_section_title
;
 Four new metal--organic frameworks constructed from H2DBTDC-O2
 (H2DBTDC-O2 = dibenzothiophene-5,5′-dioxide-3,7-dicarboxylic
 acid) ligand with guest-responsive photoluminescence
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1646
_journal_paper_doi               10.1039/c0ce00422g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C24 H14 Co N2 O6 S'
_chemical_formula_weight         517.36
_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                110.122(5)
_cell_angle_beta                 97.975(5)
_cell_angle_gamma                92.728(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2086(4)
_cell_length_b                   12.3243(7)
_cell_length_c                   13.8591(9)
_cell_measurement_temperature    180(2)
_cell_volume                     1138.89(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8446
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.7641
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3282
_reflns_number_total             4464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00422G.TXT
_cod_data_source_block           x0447-1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7205359
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35104(5) 0.16346(3) 0.01927(3) 0.02579(13) Uani 1 1 d . . .
S1 S 0.78498(10) 0.22248(6) 0.53941(5) 0.02458(17) Uani 1 1 d . . .
O5 O 0.9474(3) 0.28408(16) 0.52623(15) 0.0342(5) Uani 1 1 d . . .
O6 O 0.6387(3) 0.29077(16) 0.58184(15) 0.0341(5) Uani 1 1 d . . .
O1 O 0.4457(3) -0.08599(17) 0.06579(15) 0.0332(5) Uani 1 1 d . . .
O4 O 1.1875(3) 0.21394(17) 0.89776(15) 0.0367(5) Uani 1 1 d . . .
O3 O 1.1298(3) 0.04082(17) 0.90279(15) 0.0327(5) Uani 1 1 d . . .
O2 O 0.4318(3) 0.10584(18) 0.13853(15) 0.0370(5) Uani 1 1 d . . .
N1 N 0.1802(3) 0.26478(19) 0.11987(17) 0.0260(5) Uani 1 1 d . . .
C22 C 0.6486(5) 0.5591(3) 0.1419(3) 0.0599(11) Uani 1 1 d . . .
H22 H 0.6982 0.6363 0.1637 0.072 Uiso 1 1 calc R . .
C6 C 0.8476(4) 0.1317(2) 0.6105(2) 0.0228(6) Uani 1 1 d . . .
C5 C 0.7873(3) 0.0152(2) 0.5501(2) 0.0200(6) Uani 1 1 d . . .
N2 N 0.5023(3) 0.3293(2) 0.07662(18) 0.0310(6) Uani 1 1 d . . .
C8 C 0.6974(3) -0.0006(2) 0.4430(2) 0.0201(6) Uani 1 1 d . . .
C10 C 0.5510(3) -0.0980(2) 0.2657(2) 0.0233(6) Uani 1 1 d . . .
H10 H 0.5036 -0.1667 0.2112 0.028 Uiso 1 1 calc R . .
C11 C 0.5443(3) 0.0062(2) 0.2486(2) 0.0223(6) Uani 1 1 d . . .
C13 C 0.6879(3) 0.1041(2) 0.4251(2) 0.0217(6) Uani 1 1 d . . .
C12 C 0.6122(4) 0.1100(2) 0.3302(2) 0.0236(6) Uani 1 1 d . . .
H12 H 0.6066 0.1811 0.3209 0.028 Uiso 1 1 calc R . .
C19 C 0.2483(4) 0.3761(3) 0.1736(2) 0.0323(7) Uani 1 1 d . . .
C9 C 0.6263(3) -0.1030(2) 0.3617(2) 0.0237(6) Uani 1 1 d . . .
H9 H 0.6290 -0.1739 0.3714 0.028 Uiso 1 1 calc R . .
C1 C 1.1035(4) 0.1140(3) 0.8597(2) 0.0284(7) Uani 1 1 d . . .
C2 C 0.9789(4) 0.0812(2) 0.7547(2) 0.0251(6) Uani 1 1 d . . .
C3 C 0.9150(4) -0.0340(2) 0.6969(2) 0.0256(6) Uani 1 1 d . . .
H3 H 0.9359 -0.0900 0.7271 0.031 Uiso 1 1 calc R . .
C20 C 0.4227(4) 0.4139(3) 0.1431(2) 0.0339(7) Uani 1 1 d . . .
C14 C 0.4676(4) 0.0075(3) 0.1415(2) 0.0275(7) Uani 1 1 d . . .
C4 C 0.8205(3) -0.0679(2) 0.5953(2) 0.0237(6) Uani 1 1 d . . .
H4 H 0.7797 -0.1457 0.5578 0.028 Uiso 1 1 calc R . .
C7 C 0.9428(4) 0.1658(2) 0.7111(2) 0.0263(6) Uani 1 1 d . . .
H7 H 0.9822 0.2437 0.7491 0.032 Uiso 1 1 calc R . .
C15 C 0.0212(4) 0.2240(3) 0.1402(2) 0.0337(7) Uani 1 1 d . . .
H15 H -0.0269 0.1473 0.1024 0.040 Uiso 1 1 calc R . .
C21 C 0.4971(5) 0.5299(3) 0.1779(3) 0.0492(9) Uani 1 1 d . . .
H21 H 0.4423 0.5867 0.2256 0.059 Uiso 1 1 calc R . .
C18 C 0.1593(5) 0.4474(3) 0.2502(3) 0.0466(9) Uani 1 1 d . . .
H18 H 0.2083 0.5242 0.2867 0.056 Uiso 1 1 calc R . .
C24 C 0.6544(4) 0.3587(3) 0.0422(3) 0.0458(9) Uani 1 1 d . . .
H032 H 0.7113 0.3008 -0.0032 0.055 Uiso 1 1 calc R . .
C16 C -0.0747(5) 0.2911(3) 0.2152(3) 0.0468(9) Uani 1 1 d . . .
H16 H -0.1861 0.2604 0.2271 0.056 Uiso 1 1 calc R . .
C17 C -0.0032(5) 0.4034(3) 0.2717(3) 0.0549(10) Uani 1 1 d . . .
H17 H -0.0634 0.4496 0.3240 0.066 Uiso 1 1 calc R . .
C23 C 0.7297(5) 0.4737(4) 0.0726(3) 0.0560(11) Uani 1 1 d . . .
H035 H 0.8335 0.4926 0.0463 0.067 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O2 Co1 O1 94.46(8) . 2_655 ?
O2 Co1 N2 100.83(8) . . ?
O1 Co1 N2 93.65(9) 2_655 . ?
O2 Co1 N1 84.32(8) . . ?
O1 Co1 N1 170.41(8) 2_655 . ?
N2 Co1 N1 77.29(9) . . ?
O2 Co1 O3 110.61(8) . 1_454 ?
O1 Co1 O3 90.43(8) 2_655 1_454 ?
N2 Co1 O3 147.88(8) . 1_454 ?
N1 Co1 O3 98.91(8) . 1_454 ?
O2 Co1 O4 164.52(8) . 1_454 ?
O1 Co1 O4 97.36(7) 2_655 1_454 ?
N2 Co1 O4 88.40(8) . 1_454 ?
N1 Co1 O4 85.65(8) . 1_454 ?
O3 Co1 O4 59.48(7) 1_454 1_454 ?
O2 Co1 C1 139.74(9) . 1_454 ?
O1 Co1 C1 93.08(8) 2_655 1_454 ?
N2 Co1 C1 118.08(9) . 1_454 ?
N1 Co1 C1 93.97(9) . 1_454 ?
O3 Co1 C1 29.80(7) 1_454 1_454 ?
O4 Co1 C1 29.74(8) 1_454 1_454 ?
O5 S1 O6 116.90(12) . . ?
O5 S1 C6 111.65(12) . . ?
O6 S1 C6 109.85(12) . . ?
O5 S1 C13 112.50(12) . . ?
O6 S1 C13 110.32(12) . . ?
C6 S1 C13 93.13(13) . . ?
C14 O1 Co1 126.95(17) . 2_655 ?
C1 O4 Co1 89.08(17) . 1_656 ?
C1 O3 Co1 89.44(16) . 1_656 ?
C14 O2 Co1 132.99(19) . . ?
C15 N1 C19 118.7(3) . . ?
C15 N1 Co1 124.81(19) . . ?
C19 N1 Co1 116.19(18) . . ?
C21 C22 C23 119.4(3) . . ?
C7 C6 C5 122.6(2) . . ?
C7 C6 S1 126.8(2) . . ?
C5 C6 S1 110.6(2) . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 C8 129.1(2) . . ?
C6 C5 C8 112.8(2) . . ?
C24 N2 C20 118.5(3) . . ?
C24 N2 Co1 125.1(2) . . ?
C20 N2 Co1 115.78(18) . . ?
C9 C8 C13 118.4(2) . . ?
C9 C8 C5 128.6(2) . . ?
C13 C8 C5 112.9(2) . . ?
C11 C10 C9 122.0(3) . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 C14 120.4(3) . . ?
C12 C11 C14 120.1(2) . . ?
C12 C13 C8 123.0(3) . . ?
C12 C13 S1 126.6(2) . . ?
C8 C13 S1 110.5(2) . . ?
C13 C12 C11 118.0(2) . . ?
N1 C19 C18 121.4(3) . . ?
N1 C19 C20 114.5(3) . . ?
C18 C19 C20 124.1(3) . . ?
C8 C9 C10 119.0(2) . . ?
O4 C1 O3 121.7(3) . . ?
O4 C1 C2 117.4(3) . . ?
O3 C1 C2 120.7(3) . . ?
O4 C1 Co1 61.18(15) . 1_656 ?
O3 C1 Co1 60.75(15) . 1_656 ?
C2 C1 Co1 171.43(18) . 1_656 ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 120.7(2) . . ?
C7 C2 C1 119.6(3) . . ?
C2 C3 C4 121.7(3) . . ?
N2 C20 C21 121.6(3) . . ?
N2 C20 C19 115.7(2) . . ?
C21 C20 C19 122.7(3) . . ?
O1 C14 O2 126.3(3) . . ?
O1 C14 C11 118.4(3) . . ?
O2 C14 C11 115.3(3) . . ?
C5 C4 C3 119.5(3) . . ?
C6 C7 C2 118.6(3) . . ?
N1 C15 C16 122.5(3) . . ?
C22 C21 C20 119.6(3) . . ?
C17 C18 C19 119.2(3) . . ?
N2 C24 C23 121.7(3) . . ?
C17 C16 C15 118.8(3) . . ?
C16 C17 C18 119.2(3) . . ?
C22 C23 C24 119.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0382(19) . ?
Co1 O1 2.0705(19) 2_655 ?
Co1 N2 2.104(2) . ?
Co1 N1 2.109(2) . ?
Co1 O3 2.1935(19) 1_454 ?
Co1 O4 2.203(2) 1_454 ?
Co1 C1 2.514(3) 1_454 ?
S1 O5 1.4319(18) . ?
S1 O6 1.443(2) . ?
S1 C6 1.763(3) . ?
S1 C13 1.770(3) . ?
O1 C14 1.248(3) . ?
O1 Co1 2.0705(19) 2_655 ?
O4 C1 1.247(3) . ?
O4 Co1 2.203(2) 1_656 ?
O3 C1 1.250(3) . ?
O3 Co1 2.1935(19) 1_656 ?
O2 C14 1.264(3) . ?
N1 C15 1.333(3) . ?
N1 C19 1.345(3) . ?
C22 C21 1.345(5) . ?
C22 C23 1.375(5) . ?
C6 C7 1.377(4) . ?
C6 C5 1.402(4) . ?
C5 C4 1.386(3) . ?
C5 C8 1.478(4) . ?
N2 C24 1.337(3) . ?
N2 C20 1.344(4) . ?
C8 C9 1.387(4) . ?
C8 C13 1.398(3) . ?
C10 C11 1.385(4) . ?
C10 C9 1.389(4) . ?
C11 C12 1.395(4) . ?
C11 C14 1.516(4) . ?
C13 C12 1.380(4) . ?
C19 C18 1.382(4) . ?
C19 C20 1.484(4) . ?
C1 C2 1.512(4) . ?
C1 Co1 2.514(3) 1_656 ?
C2 C3 1.386(4) . ?
C2 C7 1.392(4) . ?
C3 C4 1.387(4) . ?
C20 C21 1.394(4) . ?
C15 C16 1.380(4) . ?
C18 C17 1.380(4) . ?
C24 C23 1.390(5) . ?
C16 C17 1.367(5) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O2 C14 -47.9(3) 2_655 . . . ?
N2 Co1 O2 C14 -142.5(2) . . . . ?
N1 Co1 O2 C14 141.6(3) . . . . ?
O3 Co1 O2 C14 44.2(3) 1_454 . . . ?
O4 Co1 O2 C14 91.8(4) 1_454 . . . ?
C1 Co1 O2 C14 52.2(3) 1_454 . . . ?
O2 Co1 N1 C15 -75.0(2) . . . . ?
O1 Co1 N1 C15 -158.2(4) 2_655 . . . ?
N2 Co1 N1 C15 -177.5(2) . . . . ?
O3 Co1 N1 C15 35.0(2) 1_454 . . . ?
O4 Co1 N1 C15 93.2(2) 1_454 . . . ?
C1 Co1 N1 C15 64.6(2) 1_454 . . . ?
O2 Co1 N1 C19 98.7(2) . . . . ?
O1 Co1 N1 C19 15.6(6) 2_655 . . . ?
N2 Co1 N1 C19 -3.78(19) . . . . ?
O3 Co1 N1 C19 -151.28(19) 1_454 . . . ?
O4 Co1 N1 C19 -93.1(2) 1_454 . . . ?
C1 Co1 N1 C19 -121.7(2) 1_454 . . . ?
O5 S1 C6 C7 61.1(3) . . . . ?
O6 S1 C6 C7 -70.2(3) . . . . ?
C13 S1 C6 C7 176.8(2) . . . . ?
O5 S1 C6 C5 -118.59(19) . . . . ?
O6 S1 C6 C5 110.05(19) . . . . ?
C13 S1 C6 C5 -2.87(19) . . . . ?
C7 C6 C5 C4 2.1(4) . . . . ?
S1 C6 C5 C4 -178.17(18) . . . . ?
C7 C6 C5 C8 -176.9(2) . . . . ?
S1 C6 C5 C8 2.8(3) . . . . ?
O2 Co1 N2 C24 106.5(2) . . . . ?
O1 Co1 N2 C24 11.2(2) 2_655 . . . ?
N1 Co1 N2 C24 -171.9(2) . . . . ?
O3 Co1 N2 C24 -85.4(3) 1_454 . . . ?
O4 Co1 N2 C24 -86.0(2) 1_454 . . . ?
C1 Co1 N2 C24 -84.2(2) 1_454 . . . ?
O2 Co1 N2 C20 -82.5(2) . . . . ?
O1 Co1 N2 C20 -177.8(2) 2_655 . . . ?
N1 Co1 N2 C20 -0.96(19) . . . . ?
O3 Co1 N2 C20 85.6(2) 1_454 . . . ?
O4 Co1 N2 C20 84.9(2) 1_454 . . . ?
C1 Co1 N2 C20 86.8(2) 1_454 . . . ?
C4 C5 C8 C9 -0.7(4) . . . . ?
C6 C5 C8 C9 178.1(2) . . . . ?
C4 C5 C8 C13 179.9(2) . . . . ?
C6 C5 C8 C13 -1.2(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C9 C10 C11 C14 177.7(2) . . . . ?
C9 C8 C13 C12 -0.5(4) . . . . ?
C5 C8 C13 C12 179.0(2) . . . . ?
C9 C8 C13 S1 179.60(19) . . . . ?
C5 C8 C13 S1 -1.0(3) . . . . ?
O5 S1 C13 C12 -62.8(3) . . . . ?
O6 S1 C13 C12 69.7(2) . . . . ?
C6 S1 C13 C12 -177.7(2) . . . . ?
O5 S1 C13 C8 117.18(18) . . . . ?
O6 S1 C13 C8 -110.33(19) . . . . ?
C6 S1 C13 C8 2.19(19) . . . . ?
C8 C13 C12 C11 -0.7(4) . . . . ?
S1 C13 C12 C11 179.23(19) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C14 C11 C12 C13 -177.3(2) . . . . ?
C15 N1 C19 C18 1.3(4) . . . . ?
Co1 N1 C19 C18 -172.8(2) . . . . ?
C15 N1 C19 C20 -178.4(2) . . . . ?
Co1 N1 C19 C20 7.5(3) . . . . ?
C13 C8 C9 C10 0.9(4) . . . . ?
C5 C8 C9 C10 -178.4(2) . . . . ?
C11 C10 C9 C8 -0.2(4) . . . . ?
Co1 O4 C1 O3 5.1(3) 1_656 . . . ?
Co1 O4 C1 C2 -170.4(2) 1_656 . . . ?
Co1 O3 C1 O4 -5.1(3) 1_656 . . . ?
Co1 O3 C1 C2 170.2(2) 1_656 . . . ?
O4 C1 C2 C3 165.5(2) . . . . ?
O3 C1 C2 C3 -10.0(4) . . . . ?
Co1 C1 C2 C3 87.3(14) 1_656 . . . ?
O4 C1 C2 C7 -8.3(4) . . . . ?
O3 C1 C2 C7 176.2(2) . . . . ?
Co1 C1 C2 C7 -86.4(14) 1_656 . . . ?
C7 C2 C3 C4 2.0(4) . . . . ?
C1 C2 C3 C4 -171.8(2) . . . . ?
C24 N2 C20 C21 -1.2(4) . . . . ?
Co1 N2 C20 C21 -172.8(2) . . . . ?
C24 N2 C20 C19 176.7(2) . . . . ?
Co1 N2 C20 C19 5.1(3) . . . . ?
N1 C19 C20 N2 -8.3(4) . . . . ?
C18 C19 C20 N2 172.0(3) . . . . ?
N1 C19 C20 C21 169.6(3) . . . . ?
C18 C19 C20 C21 -10.1(5) . . . . ?
Co1 O1 C14 O2 97.1(3) 2_655 . . . ?
Co1 O1 C14 C11 -83.0(3) 2_655 . . . ?
Co1 O2 C14 O1 -6.5(4) . . . . ?
Co1 O2 C14 C11 173.63(16) . . . . ?
C10 C11 C14 O1 -13.7(4) . . . . ?
C12 C11 C14 O1 165.0(2) . . . . ?
C10 C11 C14 O2 166.2(2) . . . . ?
C12 C11 C14 O2 -15.1(4) . . . . ?
C6 C5 C4 C3 -1.5(4) . . . . ?
C8 C5 C4 C3 177.4(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C5 C6 C7 C2 -0.7(4) . . . . ?
S1 C6 C7 C2 179.64(19) . . . . ?
C3 C2 C7 C6 -1.3(4) . . . . ?
C1 C2 C7 C6 172.5(2) . . . . ?
C19 N1 C15 C16 -0.9(4) . . . . ?
Co1 N1 C15 C16 172.7(2) . . . . ?
C23 C22 C21 C20 -1.0(5) . . . . ?
N2 C20 C21 C22 2.1(5) . . . . ?
C19 C20 C21 C22 -175.7(3) . . . . ?
N1 C19 C18 C17 -0.2(5) . . . . ?
C20 C19 C18 C17 179.5(3) . . . . ?
C20 N2 C24 C23 -0.7(4) . . . . ?
Co1 N2 C24 C23 170.0(2) . . . . ?
N1 C15 C16 C17 -0.7(5) . . . . ?
C15 C16 C17 C18 1.8(5) . . . . ?
C19 C18 C17 C16 -1.4(5) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
N2 C24 C23 C22 1.8(5) . . . . ?
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 0.496 0.500 0.500 127 30 ' '
