#------------------------------------------------------------------------------
#$Date: 2019-11-19 04:56:56 +0200 (Tue, 19 Nov 2019) $
#$Revision: 231020 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701964.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_7701964
loop_
_publ_author_name
'Li, Kan'
'Li, Jing-jing'
'Zhao, Ni'
'Xie, Ting-ting'
'Di, Bin'
'Xu, Li-li'
_publ_section_title
;
 Thioether-Based Recyclable Metal Organic Frameworks for Selective and
 Efficient Removal of Hg2+ from Water
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03714D
_journal_year                    2019
_chemical_formula_moiety         '0.5(C96 H84 Cl12 N12 S12 Zn6)'
_chemical_formula_sum            'C48 H42 Cl6 N6 S6 Zn3'
_chemical_formula_weight         1304.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.570(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.6066(7)
_cell_length_b                   13.4628(3)
_cell_length_c                   21.1123(5)
_cell_measurement_reflns_used    12433
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.4250
_cell_measurement_theta_min      2.3700
_cell_volume                     6382.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23016
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.939
_diffrn_reflns_theta_min         1.764
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+44.0815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6512
_reflns_number_total             8079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03714d2.cif
_cod_data_source_block           lk12_sq
_cod_database_code               7701964
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.831
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C2(H2), C23(H23), C1(H1), C24(H24), C12(H12), C4(H4), C21(H21),
 C18(H18), C22(H22), C5(H5), C8(H8), C17(H17), C15(H15), C16(H16)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.78500(2) 0.20823(3) 0.77809(3) 0.02770(13) Uani 1 1 d . . .
Zn2 Zn 0.500000 0.71493(6) 0.250000 0.0484(2) Uani 1 2 d S T P
Cl1 Cl 0.85214(4) 0.32229(8) 0.85927(6) 0.0379(2) Uani 1 1 d . . .
S3 S 0.27792(4) 0.66085(8) 0.47517(6) 0.0332(2) Uani 1 1 d . . .
Cl2 Cl 0.78701(5) 0.14372(9) 0.68332(7) 0.0442(3) Uani 1 1 d . . .
S1 S 0.54744(4) 0.48820(8) 0.60464(6) 0.0349(2) Uani 1 1 d . . .
S2 S 0.42458(5) 0.93655(8) 0.45808(8) 0.0414(3) Uani 1 1 d . . .
Cl3 Cl 0.41526(7) 0.63290(9) 0.16250(8) 0.0576(4) Uani 1 1 d . . .
N1 N 0.70470(13) 0.2778(2) 0.72416(18) 0.0245(6) Uani 1 1 d . . .
N3 N 0.28630(14) 0.4045(2) 0.34287(19) 0.0282(7) Uani 1 1 d . . .
N2 N 0.48218(18) 0.7921(3) 0.3175(2) 0.0402(8) Uani 1 1 d . . .
C10 C 0.40912(17) 0.7698(3) 0.5629(2) 0.0263(7) Uani 1 1 d . . .
H10 H 0.377020 0.815700 0.536377 0.032 Uiso 1 1 calc R . .
C11 C 0.40108(16) 0.6790(3) 0.5867(2) 0.0251(7) Uani 1 1 d . . .
C2 C 0.61792(16) 0.3453(3) 0.6100(2) 0.0275(8) Uani 1 1 d . . .
H2 H 0.591393 0.346064 0.554748 0.033 Uiso 1 1 calc R . .
C23 C 0.24723(17) 0.4799(3) 0.3072(2) 0.0297(8) Uani 1 1 d . . .
H23 H 0.220738 0.479741 0.251980 0.036 Uiso 1 1 calc R . .
C9 C 0.46427(18) 0.7946(3) 0.5776(2) 0.0291(8) Uani 1 1 d . . .
C1 C 0.66628(16) 0.2828(3) 0.6472(2) 0.0268(7) Uani 1 1 d . . .
H1 H 0.672583 0.241105 0.616277 0.032 Uiso 1 1 calc R . .
C6 C 0.55351(17) 0.5618(3) 0.6811(2) 0.0297(8) Uani 1 1 d . . .
H6A H 0.549862 0.518855 0.716254 0.036 Uiso 1 1 calc R . .
H6B H 0.592390 0.596354 0.712288 0.036 Uiso 1 1 calc R . .
C3 C 0.60829(15) 0.4078(3) 0.6546(2) 0.0245(7) Uani 1 1 d . . .
C24 C 0.24409(16) 0.5570(3) 0.3474(2) 0.0293(8) Uani 1 1 d . . .
H24 H 0.215276 0.608001 0.320378 0.035 Uiso 1 1 calc R . .
C12 C 0.44841(16) 0.6124(3) 0.6259(2) 0.0244(7) Uani 1 1 d . . .
H12 H 0.443277 0.550404 0.642763 0.029 Uiso 1 1 calc R . .
C7 C 0.50323(16) 0.6358(3) 0.6405(2) 0.0268(7) Uani 1 1 d . . .
C4 C 0.64740(17) 0.4015(3) 0.7349(2) 0.0309(8) Uani 1 1 d . . .
H4 H 0.641809 0.441067 0.767435 0.037 Uiso 1 1 calc R . .
C21 C 0.32457(18) 0.4824(3) 0.4653(2) 0.0331(9) Uani 1 1 d . . .
H21 H 0.352545 0.481634 0.520352 0.040 Uiso 1 1 calc R . .
C20 C 0.28379(16) 0.5593(3) 0.4285(2) 0.0293(8) Uani 1 1 d . . .
C18 C 0.4998(2) 0.8183(3) 0.4418(3) 0.0374(9) Uani 1 1 d . . .
H18 H 0.523839 0.805623 0.496208 0.045 Uiso 1 1 calc R . .
C22 C 0.32369(18) 0.4066(3) 0.4202(2) 0.0322(8) Uani 1 1 d . . .
H22 H 0.351191 0.353518 0.445797 0.039 Uiso 1 1 calc R . .
C13 C 0.4752(2) 0.8965(3) 0.5583(3) 0.0356(9) Uani 1 1 d . . .
H13A H 0.516136 0.898046 0.572202 0.043 Uiso 1 1 calc R . .
H13B H 0.473358 0.945521 0.591826 0.043 Uiso 1 1 calc R . .
C5 C 0.69446(17) 0.3367(3) 0.7663(2) 0.0321(8) Uani 1 1 d . . .
H5 H 0.721447 0.333492 0.821449 0.039 Uiso 1 1 calc R . .
C8 C 0.51068(18) 0.7266(3) 0.6157(3) 0.0318(8) Uani 1 1 d . . .
H8 H 0.547836 0.742105 0.624838 0.038 Uiso 1 1 calc R . .
C14 C 0.44981(18) 0.8780(3) 0.4084(3) 0.0348(9) Uani 1 1 d . . .
C19 C 0.34318(16) 0.6531(3) 0.5751(2) 0.0289(8) Uani 1 1 d . . .
H19A H 0.337636 0.698263 0.607372 0.035 Uiso 1 1 calc R . .
H19B H 0.346186 0.584601 0.594162 0.035 Uiso 1 1 calc R . .
C17 C 0.5142(2) 0.7774(3) 0.3948(3) 0.0401(10) Uani 1 1 d . . .
H17 H 0.548654 0.736565 0.418340 0.048 Uiso 1 1 calc R . .
C15 C 0.4177(2) 0.8950(4) 0.3288(3) 0.0536(13) Uani 1 1 d . . .
H15 H 0.383692 0.936977 0.304024 0.064 Uiso 1 1 calc R . .
C16 C 0.4345(2) 0.8516(4) 0.2856(3) 0.0551(14) Uani 1 1 d . . .
H16 H 0.411569 0.864223 0.231242 0.066 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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
Cl2 Zn1 Cl1 121.02(5) . .
N1 Zn1 Cl1 105.02(9) . .
N1 Zn1 Cl2 105.47(9) . .
N3 Zn1 Cl1 108.31(10) 8_556 .
N3 Zn1 Cl2 108.44(10) 8_556 .
N3 Zn1 N1 107.90(13) 8_556 .
Cl3 Zn2 Cl3 121.31(8) 2_655 .
N2 Zn2 Cl3 105.36(12) 2_655 2_655
N2 Zn2 Cl3 105.37(12) . .
N2 Zn2 Cl3 103.54(11) . 2_655
N2 Zn2 Cl3 103.54(11) 2_655 .
N2 Zn2 N2 118.8(2) . 2_655
C20 S3 C19 104.80(18) . .
C3 S1 C6 104.01(18) . .
C14 S2 C13 105.1(2) . .
C1 N1 Zn1 122.8(2) . .
C1 N1 C5 117.1(3) . .
C5 N1 Zn1 118.8(2) . .
C23 N3 Zn1 119.5(3) . 8_455
C22 N3 Zn1 122.7(3) . 8_455
C22 N3 C23 117.8(3) . .
C17 N2 Zn2 121.1(3) . .
C16 N2 Zn2 121.3(3) . .
C16 N2 C17 117.2(4) . .
C11 C10 H10 119.7 . .
C11 C10 C9 120.7(3) . .
C9 C10 H10 119.7 . .
C10 C11 C12 119.3(3) . .
C10 C11 C19 121.4(3) . .
C12 C11 C19 119.1(3) . .
C1 C2 H2 120.5 . .
C1 C2 C3 119.1(3) . .
C3 C2 H2 120.5 . .
N3 C23 H23 118.6 . .
N3 C23 C24 122.7(4) . .
C24 C23 H23 118.6 . .
C10 C9 C13 121.1(3) . .
C8 C9 C10 119.1(3) . .
C8 C9 C13 119.6(4) . .
N1 C1 C2 123.3(3) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
S1 C6 H6A 110.5 . .
S1 C6 H6B 110.5 . .
H6A C6 H6B 108.7 . .
C7 C6 S1 106.1(3) . .
C7 C6 H6A 110.5 . .
C7 C6 H6B 110.5 . .
C2 C3 S1 117.3(3) . .
C4 C3 S1 124.7(3) . .
C4 C3 C2 118.0(3) . .
C23 C24 H24 120.4 . .
C23 C24 C20 119.2(4) . .
C20 C24 H24 120.4 . .
C11 C12 H12 119.7 . .
C11 C12 C7 120.6(3) . .
C7 C12 H12 119.7 . .
C12 C7 C6 119.9(3) . .
C8 C7 C6 120.4(3) . .
C8 C7 C12 119.7(3) . .
C3 C4 H4 120.8 . .
C5 C4 C3 118.4(4) . .
C5 C4 H4 120.8 . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C22 C21 C20 118.7(4) . .
C24 C20 S3 116.4(3) . .
C21 C20 S3 125.4(3) . .
C21 C20 C24 118.1(4) . .
C14 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C17 C18 C14 119.0(4) . .
N3 C22 C21 123.4(4) . .
N3 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
S2 C13 H13A 108.2 . .
S2 C13 H13B 108.2 . .
C9 C13 S2 116.5(3) . .
C9 C13 H13A 108.2 . .
C9 C13 H13B 108.2 . .
H13A C13 H13B 107.3 . .
N1 C5 C4 124.1(4) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
C9 C8 C7 120.6(3) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C18 C14 S2 125.7(4) . .
C18 C14 C15 117.3(4) . .
C15 C14 S2 117.0(3) . .
S3 C19 H19A 108.6 . .
S3 C19 H19B 108.6 . .
C11 C19 S3 114.7(3) . .
C11 C19 H19A 108.6 . .
C11 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
N2 C17 C18 123.6(4) . .
N2 C17 H17 118.2 . .
C18 C17 H17 118.2 . .
C14 C15 H15 119.7 . .
C16 C15 C14 120.6(4) . .
C16 C15 H15 119.7 . .
N2 C16 C15 122.3(5) . .
N2 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl1 2.2440(11) .
Zn1 Cl2 2.2114(12) .
Zn1 N1 2.037(3) .
Zn1 N3 2.029(3) 8_556
Zn2 Cl3 2.2533(15) 2_655
Zn2 Cl3 2.2533(15) .
Zn2 N2 2.041(4) 2_655
Zn2 N2 2.041(4) .
S3 C20 1.746(4) .
S3 C19 1.812(4) .
S1 C6 1.817(4) .
S1 C3 1.745(4) .
S2 C13 1.811(5) .
S2 C14 1.749(5) .
N1 C1 1.329(5) .
N1 C5 1.340(5) .
N3 C23 1.347(5) .
N3 C22 1.331(5) .
N2 C17 1.344(6) .
N2 C16 1.341(6) .
C10 H10 0.9500 .
C10 C11 1.389(5) .
C10 C9 1.406(5) .
C11 C12 1.392(5) .
C11 C19 1.510(5) .
C2 H2 0.9500 .
C2 C1 1.374(5) .
C2 C3 1.399(5) .
C23 H23 0.9500 .
C23 C24 1.375(6) .
C9 C13 1.510(5) .
C9 C8 1.389(5) .
C1 H1 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.507(5) .
C3 C4 1.385(5) .
C24 H24 0.9500 .
C24 C20 1.397(5) .
C12 H12 0.9500 .
C12 C7 1.393(5) .
C7 C8 1.391(5) .
C4 H4 0.9500 .
C4 C5 1.373(5) .
C21 H21 0.9500 .
C21 C20 1.388(5) .
C21 C22 1.386(6) .
C18 H18 0.9500 .
C18 C14 1.384(6) .
C18 C17 1.381(6) .
C22 H22 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C5 H5 0.9500 .
C8 H8 0.9500 .
C14 C15 1.389(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C17 H17 0.9500 .
C15 H15 0.9500 .
C15 C16 1.371(8) .
C16 H16 0.9500 .
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
Zn1 N1 C1 C2 -166.5(3) .
Zn1 N1 C5 C4 167.3(3) .
Zn1 N3 C23 C24 177.7(3) 8_455
Zn1 N3 C22 C21 -179.1(3) 8_455
Zn2 N2 C17 C18 -171.9(4) .
Zn2 N2 C16 C15 172.1(4) .
S1 C6 C7 C12 91.0(4) .
S1 C6 C7 C8 -87.3(4) .
S1 C3 C4 C5 -178.1(3) .
S2 C14 C15 C16 -179.9(4) .
N3 C23 C24 C20 1.6(6) .
C10 C11 C12 C7 -0.6(5) .
C10 C11 C19 S3 56.3(4) .
C10 C9 C13 S2 -57.0(5) .
C10 C9 C8 C7 -1.4(6) .
C11 C10 C9 C13 -174.6(4) .
C11 C10 C9 C8 0.7(6) .
C11 C12 C7 C6 -178.4(3) .
C11 C12 C7 C8 -0.1(6) .
C2 C3 C4 C5 2.0(6) .
C23 N3 C22 C21 -0.4(6) .
C23 C24 C20 S3 178.8(3) .
C23 C24 C20 C21 -0.7(6) .
C9 C10 C11 C12 0.3(6) .
C9 C10 C11 C19 176.9(4) .
C1 N1 C5 C4 -0.4(6) .
C1 C2 C3 S1 178.3(3) .
C1 C2 C3 C4 -1.8(6) .
C6 S1 C3 C2 -175.8(3) .
C6 S1 C3 C4 4.4(4) .
C6 C7 C8 C9 179.4(4) .
C3 S1 C6 C7 177.6(3) .
C3 C2 C1 N1 0.5(6) .
C3 C4 C5 N1 -0.9(7) .
C12 C11 C19 S3 -127.1(3) .
C12 C7 C8 C9 1.1(6) .
C20 S3 C19 C11 72.1(3) .
C20 C21 C22 N3 1.2(7) .
C18 C14 C15 C16 1.7(8) .
C22 N3 C23 C24 -1.0(6) .
C22 C21 C20 S3 180.0(3) .
C22 C21 C20 C24 -0.6(6) .
C13 S2 C14 C18 -2.9(4) .
C13 S2 C14 C15 178.9(4) .
C13 C9 C8 C7 174.0(4) .
C5 N1 C1 C2 0.6(6) .
C8 C9 C13 S2 127.8(4) .
C14 S2 C13 C9 -79.8(3) .
C14 C18 C17 N2 -0.1(7) .
C14 C15 C16 N2 -0.4(9) .
C19 S3 C20 C24 -169.6(3) .
C19 S3 C20 C21 9.8(4) .
C19 C11 C12 C7 -177.3(3) .
C17 N2 C16 C15 -1.2(8) .
C17 C18 C14 S2 -179.7(4) .
C17 C18 C14 C15 -1.5(7) .
C16 N2 C17 C18 1.4(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 0.326 0.250 0.576 718 186 2CH3CN
2 0.312 -0.250 1.062 718 186 2CH3CN
