#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:42:23 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132967.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_7132967
loop_
_publ_author_name
'Deng, Yu-Xin'
'Yang, Guo-Ping'
'Wang, Yao-Yu'
_publ_section_title
;
 Pure separation of acetylene based on a sulfonic acid and amino group
 functionalized Zn-MOF.
;
_journal_issue                   38
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5046
_journal_page_last               5049
_journal_paper_doi               10.1039/d4cc00863d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C18 H16 N12 O8 S Zn3'
_chemical_formula_sum            'C18 H16 N12 O8 S Zn3'
_chemical_formula_weight         756.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-27 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.777(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.143(2)
_cell_length_b                   9.9829(15)
_cell_length_c                   25.111(5)
_cell_measurement_reflns_used    7577
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.31
_cell_volume                     3520.6(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19080
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.052
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.7661.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.514
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0896
_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)+(0.1469P)²+27.9477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.2797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4049
_reflns_number_total             6114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00863d3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7132967--7132968.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132967
_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   0.979
_shelx_estimated_absorpt_t_min   0.939
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O9 \\sim Zn3 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(N5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H8)=Sof(N5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(1)
 Sof(N5)=Sof(H5A)=Sof(H5B)=Sof(H10)=FVAR(1)
 Sof(H12)=Sof(N11A)=Sof(H11C)=Sof(H11D)=1-FVAR(2)
 Sof(N11)=Sof(H11A)=Sof(H11B)=Sof(H1)=FVAR(2)
4.a Riding coordinates:
 N11(H11A,H11B)
4.b Rotating group:
 O9(H9A,H9B), N5(H5A,H5B), N9(H9C,H9D), N11A(H11C,H11D)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C10(H10), C12(H12), C20(H20), C13(H13), C5(H5),
 C15(H15), C11(H11)
4.d X=CH2 refined with riding coordinates:
 N5A(H5AA,H5AB)
4.e Naphthalene refined as free rotating group:
 C20(C13,C14,C5,C7,C17,C2,C15,C11,C16)
;
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.04259(7) 0.49754(11) 0.31397(5) 0.0410(4) Uani 1 1 d . . . . .
Zn2 Zn 0.08729(8) 0.12817(11) 0.52160(5) 0.0447(4) Uani 1 1 d . . . . .
Zn3 Zn 0.81309(7) 0.38099(11) 0.34413(5) 0.0433(4) Uani 1 1 d . U . . .
S1 S 0.2670(3) 0.0628(4) 0.47254(16) 0.0761(10) Uani 1 1 d . . . . .
O1 O 0.1724(5) 0.4342(8) 0.3337(4) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.3269(8) -0.0131(16) 0.5105(6) 0.155(7) Uani 1 1 d . . . . .
O3 O 0.2062(9) -0.0209(12) 0.4355(5) 0.117(4) Uani 1 1 d . . . . .
O4 O 0.2092(5) 0.1629(8) 0.4948(4) 0.070(2) Uani 1 1 d . . . . .
O5 O 0.6437(7) 0.2313(12) 0.3218(5) 0.106(4) Uani 1 1 d . . . . .
O6 O 0.6850(6) 0.4112(10) 0.3621(4) 0.079(2) Uani 1 1 d . U . . .
O8 O 0.2188(7) 0.6354(10) 0.3543(6) 0.103(4) Uani 1 1 d . . . . .
O9 O 0.7602(8) 0.5084(10) 0.2668(5) 0.105(4) Uani 1 1 d . . . . .
H9A H 0.802932 0.568926 0.261947 0.158 Uiso 1 1 d R U . . .
H9B H 0.710002 0.554532 0.272546 0.158 Uiso 1 1 d R U . . .
N1 N -0.1127(5) 0.2913(8) 0.2913(3) 0.0388(18) Uani 1 1 d . . . . .
N2 N 0.1336(6) -0.2455(8) 0.5946(3) 0.048(2) Uani 1 1 d . . . . .
N4 N -0.0197(5) 0.3284(8) 0.2870(4) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.0689(8) 0.7736(13) 0.3953(6) 0.072(5) Uani 0.81(2) 1 d . . P A 1
H5A H 0.118820 0.721912 0.392727 0.086 Uiso 0.81(2) 1 d R U P A 1
H5B H 0.060617 0.827555 0.367329 0.086 Uiso 0.81(2) 1 d R U P A 1
N6 N -0.1197(5) 0.5451(8) 0.3761(3) 0.0418(19) Uani 1 1 d . . . . .
N7 N -0.0283(5) 0.5825(8) 0.3685(3) 0.0426(19) Uani 1 1 d . . . . .
N8 N -0.0845(6) 0.7303(8) 0.4226(4) 0.047(2) Uani 1 1 d . . . . .
N9 N 0.2273(8) -0.0500(11) 0.6194(5) 0.090(4) Uani 1 1 d . . . . .
H9C H 0.277046 -0.044272 0.601391 0.108 Uiso 1 1 d R U . . .
H9D H 0.208576 0.031292 0.627017 0.108 Uiso 1 1 d R U . . .
N10 N 0.0897(6) -0.0540(8) 0.5517(4) 0.047(2) Uani 1 1 d . . . . .
N11 N 0.1088(9) 0.2350(14) 0.2483(7) 0.069(5) Uani 0.69(2) 1 d . . P B 1
H11A H 0.113884 0.268341 0.217819 0.083 Uiso 0.69(2) 1 d R U P B 1
H11B H 0.149444 0.278891 0.270969 0.083 Uiso 0.69(2) 1 d R U P B 1
N12 N -0.0476(6) 0.1393(8) 0.2425(4) 0.051(2) Uani 1 1 d . . . . .
N13 N 0.0248(6) -0.1525(8) 0.5330(3) 0.047(2) Uani 1 1 d . . . . .
C1 C -0.1261(7) 0.1781(11) 0.2637(4) 0.052(3) Uani 1 1 d . . . . .
H1 H -0.184483 0.129925 0.259508 0.063 Uiso 0.69(2) 1 calc R U P B 1
C3 C 0.2359(10) 0.5138(14) 0.3460(6) 0.074(4) Uani 1 1 d . . . . .
C4 C 0.0554(8) -0.2627(11) 0.5595(4) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.024331 -0.346843 0.553949 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1527(8) -0.1157(10) 0.5872(4) 0.048(3) Uani 1 1 d . . . . .
C8 C -0.0113(7) 0.6945(11) 0.3963(4) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.046366 0.743867 0.397361 0.060 Uiso 0.19(2) 1 calc R U P A 2
C10 C -0.1481(7) 0.6360(10) 0.4084(5) 0.053(3) Uani 1 1 d . . . . .
H10 H -0.209132 0.634206 0.420635 0.064 Uiso 0.81(2) 1 calc R U P A 1
C12 C 0.0158(7) 0.2332(11) 0.2586(5) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.079768 0.232036 0.250659 0.066 Uiso 0.31(2) 1 calc R U P B 2
C18 C 0.6254(8) 0.3319(14) 0.3439(6) 0.072(4) Uani 1 1 d . . . . .
C20 C 0.4943(4) 0.1867(6) 0.4033(3) 0.075(4) Uani 1 1 d G . . . .
H20 H 0.557706 0.156995 0.401817 0.090 Uiso 1 1 calc R U . . .
C13 C 0.4337(5) 0.1139(6) 0.4321(3) 0.081(4) Uani 1 1 d G . . . .
H13 H 0.455743 0.034425 0.450332 0.097 Uiso 1 1 calc R U . . .
C14 C 0.3408(5) 0.1574(6) 0.4342(3) 0.064(3) Uani 1 1 d G . . . .
C5 C 0.3086(3) 0.2736(6) 0.4076(3) 0.065(3) Uani 1 1 d G . . . .
H5 H 0.245108 0.303325 0.409043 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3691(3) 0.3464(5) 0.3788(2) 0.070(4) Uani 1 1 d G . . . .
C17 C 0.4620(3) 0.3030(5) 0.3766(2) 0.074(4) Uani 1 1 d G . . . .
C2 C 0.5225(4) 0.3758(7) 0.3478(3) 0.073(4) Uani 1 1 d G . . . .
C15 C 0.4903(5) 0.4920(7) 0.3211(4) 0.126(8) Uani 1 1 d G . . . .
H15 H 0.531664 0.541806 0.301423 0.151 Uiso 1 1 calc R U . . .
C11 C 0.3974(5) 0.5355(6) 0.3233(4) 0.097(6) Uani 1 1 d G . . . .
H11 H 0.375367 0.614975 0.305035 0.117 Uiso 1 1 calc R U . . .
C16 C 0.3369(4) 0.4627(6) 0.3521(3) 0.076(4) Uani 1 1 d G . . . .
N5A N -0.246(3) 0.656(5) 0.410(2) 0.058(16) Uani 0.19(2) 1 d . U P A 2
H5AA H -0.287112 0.607417 0.389238 0.070 Uiso 0.19(2) 1 calc R U P A 2
H5AB H -0.265412 0.716455 0.431398 0.070 Uiso 0.19(2) 1 calc R U P A 2
N11A N -0.207(3) 0.093(4) 0.2660(18) 0.084(13) Uani 0.31(2) 1 d . U P B 2
H11C H -0.212205 0.065500 0.299398 0.101 Uiso 0.31(2) 1 d R U P B 2
H11D H -0.260510 0.136549 0.254404 0.101 Uiso 0.31(2) 1 d R U P B 2
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'
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
_geom_angle_publ_flag
O1 Zn1 N4 100.2(3) . . ?
O1 Zn1 N7 120.1(4) . . ?
O1 Zn1 N12 107.3(3) . 2 ?
N4 Zn1 N12 114.2(4) . 2 ?
N7 Zn1 N4 111.0(3) . . ?
N7 Zn1 N12 104.4(3) . 2 ?
O4 Zn2 N8 102.0(3) . 3_566 ?
O4 Zn2 N10 108.7(4) . . ?
O4 Zn2 N13 114.0(4) . 3_556 ?
N10 Zn2 N8 112.7(4) . 3_566 ?
N10 Zn2 N13 110.8(3) . 3_556 ?
N13 Zn2 N8 108.6(4) 3_556 3_566 ?
O6 Zn3 O9 83.9(4) . . ?
O6 Zn3 N1 143.3(4) . 1_655 ?
O6 Zn3 N2 101.1(4) . 3_656 ?
O6 Zn3 N6 101.0(4) . 1_655 ?
N1 Zn3 O9 80.5(4) 1_655 . ?
N1 Zn3 N2 91.5(3) 1_655 3_656 ?
N1 Zn3 N6 111.7(3) 1_655 1_655 ?
N2 Zn3 O9 171.6(4) 3_656 . ?
N6 Zn3 O9 88.8(4) 1_655 . ?
N6 Zn3 N2 96.8(3) 1_655 3_656 ?
O2 S1 O3 112.6(10) . . ?
O2 S1 O4 115.5(8) . . ?
O2 S1 C14 107.8(6) . . ?
O3 S1 C14 107.6(6) . . ?
O4 S1 O3 109.0(6) . . ?
O4 S1 C14 103.8(4) . . ?
C3 O1 Zn1 120.0(8) . . ?
S1 O4 Zn2 124.9(5) . . ?
C18 O6 Zn3 116.1(9) . . ?
Zn3 O9 H9A 109.2 . . ?
Zn3 O9 H9B 109.4 . . ?
H9A O9 H9B 104.4 . . ?
N4 N1 Zn3 120.6(6) . 1_455 ?
C1 N1 Zn3 132.4(6) . 1_455 ?
C1 N1 N4 105.5(7) . . ?
C4 N2 Zn3 126.1(7) . 3_656 ?
C6 N2 Zn3 131.1(8) . 3_656 ?
C6 N2 C4 101.4(9) . . ?
N1 N4 Zn1 126.1(6) . . ?
C12 N4 Zn1 127.9(7) . . ?
C12 N4 N1 105.8(8) . . ?
H5A N5 H5B 109.2 . . ?
C8 N5 H5A 109.4 . . ?
C8 N5 H5B 109.3 . . ?
N7 N6 Zn3 124.8(6) . 1_455 ?
C10 N6 Zn3 130.2(6) . 1_455 ?
C10 N6 N7 105.0(8) . . ?
N6 N7 Zn1 122.6(6) . . ?
C8 N7 Zn1 130.5(7) . . ?
C8 N7 N6 105.8(8) . . ?
C8 N8 Zn2 128.0(7) . 3_566 ?
C10 N8 Zn2 128.6(7) . 3_566 ?
C10 N8 C8 102.6(8) . . ?
H9C N9 H9D 109.3 . . ?
C6 N9 H9C 108.9 . . ?
C6 N9 H9D 109.1 . . ?
N13 N10 Zn2 122.9(6) . . ?
C6 N10 Zn2 131.5(6) . . ?
C6 N10 N13 105.2(7) . . ?
H11A N11 H11B 105.8 . . ?
C12 N11 H11A 111.3 . . ?
C12 N11 H11B 117.0 . . ?
C1 N12 Zn1 125.6(7) . 2_545 ?
C12 N12 Zn1 129.4(7) . 2_545 ?
C12 N12 C1 103.6(8) . . ?
N10 N13 Zn2 126.1(6) . 3_556 ?
C4 N13 Zn2 129.2(7) . 3_556 ?
C4 N13 N10 104.7(8) . . ?
N1 C1 N12 112.2(9) . . ?
N1 C1 H1 123.9 . . ?
N1 C1 N11A 123.3(18) . . ?
N12 C1 H1 123.9 . . ?
N12 C1 N11A 123.2(18) . . ?
O1 C3 O8 121.6(13) . . ?
O1 C3 C16 117.9(11) . . ?
O8 C3 C16 120.5(12) . . ?
N2 C4 H4 122.7 . . ?
N13 C4 N2 114.6(9) . . ?
N13 C4 H4 122.7 . . ?
N2 C6 N9 121.2(10) . . ?
N10 C6 N2 114.1(9) . . ?
N10 C6 N9 124.3(9) . . ?
N7 C8 N5 124.9(10) . . ?
N7 C8 N8 112.4(9) . . ?
N7 C8 H8 123.8 . . ?
N8 C8 N5 122.5(10) . . ?
N8 C8 H8 123.8 . . ?
N6 C10 N8 114.3(9) . . ?
N6 C10 H10 122.9 . . ?
N6 C10 N5A 119(2) . . ?
N8 C10 H10 122.9 . . ?
N8 C10 N5A 122(2) . . ?
N4 C12 N11 121.7(11) . . ?
N4 C12 N12 112.8(8) . . ?
N4 C12 H12 123.6 . . ?
N12 C12 N11 125.5(10) . . ?
N12 C12 H12 123.6 . . ?
O5 C18 O6 123.3(12) . . ?
O5 C18 C2 122.0(12) . . ?
O6 C18 C2 114.6(12) . . ?
C13 C20 H20 120.0 . . ?
C13 C20 C17 120.0 . . ?
C17 C20 H20 120.0 . . ?
C20 C13 H13 120.0 . . ?
C14 C13 C20 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 S1 118.3(3) . . ?
C13 C14 C5 120.0 . . ?
C5 C14 S1 121.7(3) . . ?
C14 C5 H5 120.0 . . ?
C14 C5 C7 120.0 . . ?
C7 C5 H5 120.0 . . ?
C5 C7 C16 120.0 . . ?
C17 C7 C5 120.0 . . ?
C17 C7 C16 120.0 . . ?
C7 C17 C20 120.0 . . ?
C2 C17 C20 120.0 . . ?
C2 C17 C7 120.0 . . ?
C17 C2 C18 122.1(6) . . ?
C17 C2 C15 120.0 . . ?
C15 C2 C18 117.9(6) . . ?
C2 C15 H15 120.0 . . ?
C11 C15 C2 120.0 . . ?
C11 C15 H15 120.0 . . ?
C15 C11 H11 120.0 . . ?
C15 C11 C16 120.0 . . ?
C16 C11 H11 120.0 . . ?
C7 C16 C3 125.8(6) . . ?
C11 C16 C3 113.9(6) . . ?
C11 C16 C7 120.0 . . ?
C10 N5A H5AA 120.0 . . ?
C10 N5A H5AB 120.0 . . ?
H5AA N5A H5AB 120.0 . . ?
C1 N11A H11C 112.1 . . ?
C1 N11A H11D 110.7 . . ?
H11C N11A H11D 107.2 . . ?
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
Zn1 O1 1.950(7) . ?
Zn1 N4 1.986(8) . ?
Zn1 N7 1.982(8) . ?
Zn1 N12 2.010(8) 2 ?
Zn2 O4 1.954(7) . ?
Zn2 N8 1.994(8) 3_566 ?
Zn2 N10 1.968(8) . ?
Zn2 N13 1.985(8) 3_556 ?
Zn3 O6 1.941(8) . ?
Zn3 O9 2.368(10) . ?
Zn3 N1 1.999(7) 1_655 ?
Zn3 N2 2.120(9) 3_656 ?
Zn3 N6 2.013(8) 1_655 ?
S1 O2 1.418(11) . ?
S1 O3 1.454(11) . ?
S1 O4 1.445(8) . ?
S1 C14 1.773(6) . ?
O1 C3 1.212(16) . ?
O5 C18 1.191(16) . ?
O6 C18 1.206(15) . ?
O8 C3 1.260(15) . ?
O9 H9A 0.8730 . ?
O9 H9B 0.8725 . ?
N1 N4 1.383(10) . ?
N1 C1 1.327(13) . ?
N2 C4 1.342(13) . ?
N2 C6 1.341(12) . ?
N4 C12 1.323(13) . ?
N5 H5A 0.8833 . ?
N5 H5B 0.8826 . ?
N5 C8 1.383(14) . ?
N6 N7 1.379(10) . ?
N6 C10 1.312(12) . ?
N7 C8 1.324(13) . ?
N8 C8 1.342(13) . ?
N8 C10 1.321(12) . ?
N9 H9C 0.8818 . ?
N9 H9D 0.8814 . ?
N9 C6 1.413(14) . ?
N10 N13 1.388(10) . ?
N10 C6 1.334(13) . ?
N11 H11A 0.8453 . ?
N11 H11B 0.8773 . ?
N11 C12 1.371(15) . ?
N12 C1 1.344(13) . ?
N12 C12 1.327(13) . ?
N13 C4 1.331(13) . ?
C1 H1 0.9500 . ?
C1 N11A 1.43(3) . ?
C3 C16 1.507(14) . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C10 N5A 1.40(5) . ?
C12 H12 0.9500 . ?
C18 C2 1.533(12) . ?
C20 H20 0.9500 . ?
C20 C13 1.3900 . ?
C20 C17 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C7 1.3900 . ?
C7 C17 1.3900 . ?
C7 C16 1.3900 . ?
C17 C2 1.3900 . ?
C2 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C16 1.3900 . ?
N5A H5AA 0.8800 . ?
N5A H5AB 0.8800 . ?
N11A H11C 0.8943 . ?
N11A H11D 0.8902 . ?
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
Zn1 O1 C3 O8 11(2) . . . . ?
Zn1 O1 C3 C16 -170.1(7) . . . . ?
Zn1 N4 C12 N11 6.7(19) . . . . ?
Zn1 N4 C12 N12 -173.7(7) . . . . ?
Zn1 N7 C8 N5 -5.6(18) . . . . ?
Zn1 N7 C8 N8 169.2(7) . . . . ?
Zn1 N12 C1 N1 -166.6(7) 2_545 . . . ?
Zn1 N12 C1 N11A 26(3) 2_545 . . . ?
Zn1 N12 C12 N4 164.9(8) 2_545 . . . ?
Zn1 N12 C12 N11 -16(2) 2_545 . . . ?
Zn2 N8 C8 N5 -15.7(17) 3_566 . . . ?
Zn2 N8 C8 N7 169.3(7) 3_566 . . . ?
Zn2 N8 C10 N6 -170.1(7) 3_566 . . . ?
Zn2 N8 C10 N5A 33(3) 3_566 . . . ?
Zn2 N10 N13 Zn2 -5.6(12) . . . 3_556 ?
Zn2 N10 N13 C4 174.1(7) . . . . ?
Zn2 N10 C6 N2 -174.6(7) . . . . ?
Zn2 N10 C6 N9 12.3(18) . . . . ?
Zn2 N13 C4 N2 -179.2(7) 3_556 . . . ?
Zn3 O6 C18 O5 9(2) . . . . ?
Zn3 O6 C18 C2 -166.6(7) . . . . ?
Zn3 N1 N4 Zn1 -17.9(11) 1_455 . . . ?
Zn3 N1 N4 C12 166.1(7) 1_455 . . . ?
Zn3 N1 C1 N12 -165.1(7) 1_455 . . . ?
Zn3 N1 C1 N11A 2(3) 1_455 . . . ?
Zn3 N2 C4 N13 165.7(7) 3_656 . . . ?
Zn3 N2 C6 N9 8.7(16) 3_656 . . . ?
Zn3 N2 C6 N10 -164.6(7) 3_656 . . . ?
Zn3 N6 N7 Zn1 11.5(11) 1_455 . . . ?
Zn3 N6 N7 C8 -179.8(7) 1_455 . . . ?
Zn3 N6 C10 N8 178.8(7) 1_455 . . . ?
Zn3 N6 C10 N5A -24(3) 1_455 . . . ?
S1 C14 C5 C7 178.8(5) . . . . ?
O1 C3 C16 C7 -45.0(16) . . . . ?
O1 C3 C16 C11 128.5(11) . . . . ?
O2 S1 O4 Zn2 -82.9(10) . . . . ?
O2 S1 C14 C13 21.8(9) . . . . ?
O2 S1 C14 C5 -157.0(9) . . . . ?
O3 S1 O4 Zn2 44.9(10) . . . . ?
O3 S1 C14 C13 -99.8(7) . . . . ?
O3 S1 C14 C5 81.4(7) . . . . ?
O4 S1 C14 C13 144.7(5) . . . . ?
O4 S1 C14 C5 -34.1(6) . . . . ?
O5 C18 C2 C17 65.4(17) . . . . ?
O5 C18 C2 C15 -114.3(13) . . . . ?
O6 C18 C2 C17 -118.9(11) . . . . ?
O6 C18 C2 C15 61.4(14) . . . . ?
O8 C3 C16 C7 134.2(12) . . . . ?
O8 C3 C16 C11 -52.3(15) . . . . ?
N1 N4 C12 N11 -177.5(13) . . . . ?
N1 N4 C12 N12 2.2(13) . . . . ?
N4 N1 C1 N12 0.6(12) . . . . ?
N4 N1 C1 N11A 168(3) . . . . ?
N6 N7 C8 N5 -173.1(12) . . . . ?
N6 N7 C8 N8 1.8(12) . . . . ?
N7 N6 C10 N8 0.5(13) . . . . ?
N7 N6 C10 N5A 158(3) . . . . ?
N10 N13 C4 N2 1.1(12) . . . . ?
N13 N10 C6 N2 -1.6(12) . . . . ?
N13 N10 C6 N9 -174.7(11) . . . . ?
C1 N1 N4 Zn1 174.4(7) . . . . ?
C1 N1 N4 C12 -1.6(11) . . . . ?
C1 N12 C12 N4 -1.8(14) . . . . ?
C1 N12 C12 N11 177.8(14) . . . . ?
C4 N2 C6 N9 175.4(11) . . . . ?
C4 N2 C6 N10 2.2(12) . . . . ?
C6 N2 C4 N13 -2.0(12) . . . . ?
C6 N10 N13 Zn2 -179.4(7) . . . 3_556 ?
C6 N10 N13 C4 0.3(11) . . . . ?
C8 N8 C10 N6 0.5(14) . . . . ?
C8 N8 C10 N5A -156(3) . . . . ?
C10 N6 N7 Zn1 -170.0(7) . . . . ?
C10 N6 N7 C8 -1.3(11) . . . . ?
C10 N8 C8 N5 173.5(12) . . . . ?
C10 N8 C8 N7 -1.4(13) . . . . ?
C12 N12 C1 N1 0.7(13) . . . . ?
C12 N12 C1 N11A -167(3) . . . . ?
C18 C2 C15 C11 179.7(9) . . . . ?
C20 C13 C14 S1 -178.8(5) . . . . ?
C20 C13 C14 C5 0.0 . . . . ?
C20 C17 C2 C18 0.3(10) . . . . ?
C20 C17 C2 C15 180.0 . . . . ?
C13 C20 C17 C7 0.0 . . . . ?
C13 C20 C17 C2 180.0 . . . . ?
C13 C14 C5 C7 0.0 . . . . ?
C14 S1 O4 Zn2 159.3(6) . . . . ?
C14 C5 C7 C17 0.0 . . . . ?
C14 C5 C7 C16 180.0 . . . . ?
C5 C7 C17 C20 0.0 . . . . ?
C5 C7 C17 C2 180.0 . . . . ?
C5 C7 C16 C3 -6.8(10) . . . . ?
C5 C7 C16 C11 180.0 . . . . ?
C7 C17 C2 C18 -179.7(10) . . . . ?
C7 C17 C2 C15 0.0 . . . . ?
C17 C20 C13 C14 0.0 . . . . ?
C17 C7 C16 C3 173.2(10) . . . . ?
C17 C7 C16 C11 0.0 . . . . ?
C17 C2 C15 C11 0.0 . . . . ?
C2 C15 C11 C16 0.0 . . . . ?
C15 C11 C16 C3 -174.0(9) . . . . ?
C15 C11 C16 C7 0.0 . . . . ?
C16 C7 C17 C20 180.0 . . . . ?
C16 C7 C17 C2 0.0 . . . . ?
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 -0.500 0.303 0.676 1271 226 ' '
