#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:48:36 +0300 (Thu, 05 May 2022) $
#$Revision: 275040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061289.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_7061289
loop_
_publ_author_name
'Jin, J. C.'
'Liu, X. Y.'
'Yang, G. P.'
'Hou, L.'
'Wang, Y. Y.'
_publ_section_title
;
 A microporous anionic metal--organic framework for aqueous encapsulation
 and highly reversible sensitization of light-emitting Tb3+ ions
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5201
_journal_page_last               5205
_journal_paper_doi               10.1039/D1NJ02418C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C57 H33 K N3 O12 Zn2, C2 H8 N'
_chemical_formula_sum            'C59 H41 K N4 O12 Zn2'
_chemical_formula_weight         1167.80
_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
_audit_creation_date             2021-08-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-08-31 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.205(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.347(2)
_cell_length_b                   22.155(4)
_cell_length_c                   25.424(4)
_cell_measurement_reflns_used    4837
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.58
_cell_volume                     7421(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22681
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_min         1.623
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.8336.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8991
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1592P)²+1.9362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6130
_reflns_number_total             8991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02418c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7061289.cif.'
_cod_database_code               7061289
_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   0.956
_shelx_estimated_absorpt_t_min   0.829
_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 C(H,H,H) groups
2. Shared sites
{C29, N3}
3. Restrained distances
 C30-N2
 1.45 with sigma of 0.02
 N2-C31
 1.45 with sigma of 0.02
 C30-N2 \\sim N2-C31
 with sigma of 0.02
 K1A-O6 \\sim K1A-O2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2 \\sim C30: within 3.8A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 3.8A
C31 \\sim N2 \\sim C30: within 3.8A with sigma of 0.001 and sigma for terminal
atoms of 0.001 within 3.8A
Uanis(C29) = Uanis(N3)
5. Others
 Fixed Sof: C29(0.5) H29(0.5) N2(0.5) H2A(0.5) H2B(0.5) C30(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) N3(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) K1A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C7(H7), C4(H4), C21(H21), C20(H20), C18(H18), C12(H12),
 C10(H10), C14(H14), C25(H25), C24(H24), C23(H23), C22(H22), C28(H28), C29(H29),
  C17(H17)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55476(3) 0.39348(2) 0.06701(2) 0.03126(17) Uani 1 1 d . . . . .
N1 N 0.4072(2) 0.42534(15) 0.05259(12) 0.0368(7) Uani 1 1 d . . . . .
O8 O 0.5715(2) 0.40037(13) -0.00779(11) 0.0420(6) Uani 1 1 d . . . . .
O2 O 0.7302(2) 0.36854(13) 0.01539(10) 0.0423(6) Uani 1 1 d D . . . .
O5 O 0.5392(3) 0.31852(12) 0.10169(12) 0.0547(8) Uani 1 1 d . . . . .
O6 O 0.5848(3) 0.24720(16) 0.04929(18) 0.0797(12) Uani 1 1 d D . . . .
O3 O 0.6443(2) 0.45467(13) 0.10477(10) 0.0467(7) Uani 1 1 d . . . . .
O4 O 0.5543(2) 0.43882(15) 0.16847(11) 0.0536(8) Uani 1 1 d . . . . .
C1 C 0.6604(3) 0.38784(15) -0.01808(15) 0.0345(8) Uani 1 1 d . . . . .
C32 C 0.6767(3) 0.39985(16) -0.07374(15) 0.0367(8) Uani 1 1 d . . . . .
C6 C 0.7845(4) 0.3977(2) -0.14083(17) 0.0505(11) Uani 1 1 d . . . . .
H6 H 0.847647 0.389520 -0.150240 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6010(3) 0.4251(2) -0.11067(16) 0.0475(10) Uani 1 1 d . . . . .
H3 H 0.538988 0.434787 -0.100591 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7679(3) 0.38595(19) -0.08967(16) 0.0429(10) Uani 1 1 d . . . . .
H7 H 0.819148 0.368276 -0.065483 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7085(3) 0.42163(19) -0.17821(15) 0.0451(10) Uani 1 1 d . . . . .
C4 C 0.6161(4) 0.4362(2) -0.16214(17) 0.0510(11) Uani 1 1 d . . . . .
H4 H 0.564450 0.453565 -0.186342 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4828(3) 0.22027(17) 0.11334(15) 0.0392(9) Uani 1 1 d . . . . .
C21 C 0.4630(3) 0.16254(17) 0.09385(16) 0.0423(9) Uani 1 1 d . . . . .
H21 H 0.488617 0.150305 0.063636 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4061(4) 0.12291(19) 0.11833(18) 0.0467(10) Uani 1 1 d . . . . .
H20 H 0.393578 0.084445 0.104135 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5414(3) 0.26420(18) 0.08490(16) 0.0414(9) Uani 1 1 d . . . . .
C19 C 0.3668(4) 0.13883(18) 0.16363(15) 0.0446(10) Uani 1 1 d . . . . .
C18 C 0.3873(5) 0.1974(2) 0.18294(19) 0.0705(17) Uani 1 1 d . . . . .
H18 H 0.361357 0.209925 0.212981 0.085 Uiso 1 1 calc R U . . .
C8 C 0.6220(3) 0.46575(18) 0.15071(14) 0.0378(8) Uani 1 1 d . . . . .
C12 C 0.7870(4) 0.60515(18) 0.24143(16) 0.0470(11) Uani 1 1 d . . . . .
H12 H 0.822276 0.635774 0.261493 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6804(3) 0.51477(17) 0.18218(14) 0.0385(9) Uani 1 1 d . . . . .
C10 C 0.7448(3) 0.55212(18) 0.15927(15) 0.0438(10) Uani 1 1 d . . . . .
H10 H 0.751364 0.546620 0.123713 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8004(4) 0.59816(18) 0.18885(16) 0.0461(11) Uani 1 1 d . . . . .
C13 C 0.7231(3) 0.56833(19) 0.26548(15) 0.0437(10) Uani 1 1 d . . . . .
C14 C 0.6690(3) 0.52321(18) 0.23480(14) 0.0400(9) Uani 1 1 d . . . . .
H14 H 0.624839 0.498586 0.249903 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2754(3) 0.47418(18) -0.00600(15) 0.0399(9) Uani 1 1 d . . . . .
H25 H 0.255188 0.494419 -0.037983 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3733(3) 0.45440(18) 0.00744(14) 0.0389(8) Uani 1 1 d . . . . .
H24 H 0.418465 0.461628 -0.016178 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2066(3) 0.4637(2) 0.02868(17) 0.0446(9) Uani 1 1 d . . . . .
C27 C 0.0988(3) 0.4828(2) 0.01382(18) 0.0505(11) Uani 1 1 d . . . . .
C23 C 0.2421(3) 0.4354(2) 0.07604(18) 0.0563(12) Uani 1 1 d . . . . .
H23 H 0.198772 0.428510 0.100636 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3418(3) 0.4173(2) 0.08711(19) 0.0539(11) Uani 1 1 d . . . . .
H22 H 0.364839 0.398757 0.119630 0.065 Uiso 1 1 calc R U . . .
C28 C 0.0249(4) 0.4540(3) 0.0339(2) 0.0700(15) Uani 1 1 d . . . . .
H28 H 0.041437 0.421638 0.056985 0.084 Uiso 1 1 calc R U . . .
C29 C 0.0723(4) 0.5288(3) -0.0213(2) 0.0854(17) Uani 0.5 1 d . . P A 1
H29 H 0.122087 0.548464 -0.036603 0.102 Uiso 0.5 1 calc R U P A 1
C17 C 0.4447(4) 0.2368(2) 0.15873(19) 0.0627(14) Uani 1 1 d . . . . .
H17 H 0.458194 0.275092 0.173021 0.075 Uiso 1 1 calc R U . . .
N2 N 0.7779(7) 0.3363(4) 0.1248(3) 0.0765(18) Uani 0.5 1 d D U P . .
H2A H 0.717100 0.353685 0.117934 0.092 Uiso 0.5 1 calc R U P . .
H2B H 0.775705 0.305626 0.102122 0.092 Uiso 0.5 1 calc R U P . .
C30 C 0.8529(9) 0.3844(5) 0.1035(5) 0.0773(18) Uani 0.5 1 d D U P . .
H30A H 0.903445 0.363197 0.087777 0.116 Uiso 0.5 1 calc R U P . .
H30B H 0.885341 0.408417 0.132747 0.116 Uiso 0.5 1 calc R U P . .
H30C H 0.814450 0.410037 0.077290 0.116 Uiso 0.5 1 calc R U P . .
N3 N 0.0723(4) 0.5288(3) -0.0213(2) 0.0854(17) Uani 0.5 1 d . . P A 2
C31 C 0.7791(9) 0.3049(5) 0.1812(4) 0.0782(18) Uani 0.5 1 d D U P . .
H31A H 0.779379 0.261823 0.176998 0.117 Uiso 0.5 1 calc R U P . .
H31B H 0.719894 0.316762 0.195661 0.117 Uiso 0.5 1 calc R U P . .
H31C H 0.838874 0.317069 0.205098 0.117 Uiso 0.5 1 calc R U P . .
K1A K 0.744(3) 0.2480(14) -0.0073(13) 0.086(5) Uani 0.5 1 d D . P B -1
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'
K K 0.2009 0.2494 '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'
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
O8 Zn1 N1 93.14(12) . . ?
O5 Zn1 N1 102.02(14) . . ?
O5 Zn1 O8 123.72(12) . . ?
O5 Zn1 O3 118.69(14) . . ?
O3 Zn1 N1 109.89(13) . . ?
O3 Zn1 O8 105.51(12) . . ?
C24 N1 Zn1 120.0(3) . . ?
C24 N1 C22 117.5(4) . . ?
C22 N1 Zn1 122.5(3) . . ?
C1 O8 Zn1 115.7(3) . . ?
C1 O2 K1A 105.1(10) . . ?
C15 O5 Zn1 131.0(3) . . ?
C15 O6 K1A 153.1(7) . . ?
C8 O3 Zn1 111.7(2) . . ?
O8 C1 C32 115.8(3) . . ?
O2 C1 O8 123.7(3) . . ?
O2 C1 C32 120.5(3) . . ?
C3 C32 C1 121.0(3) . . ?
C7 C32 C1 120.7(4) . . ?
C7 C32 C3 118.4(4) . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C32 C3 H3 119.5 . . ?
C4 C3 C32 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C32 C7 C6 121.2(4) . . ?
C32 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C5 C4 118.3(4) . . ?
C6 C5 C13 121.6(4) . 6_565 ?
C4 C5 C13 120.2(4) . 6_565 ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C21 C16 C15 120.7(3) . . ?
C21 C16 C17 118.0(3) . . ?
C17 C16 C15 121.3(4) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
O5 C15 C16 114.1(3) . . ?
O6 C15 O5 125.5(4) . . ?
O6 C15 C16 120.4(4) . . ?
C20 C19 C18 116.7(4) . . ?
C20 C19 C11 122.5(4) . 3_445 ?
C18 C19 C11 120.7(4) . 3_445 ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.2 . . ?
O3 C8 C9 116.9(3) . . ?
O4 C8 O3 122.5(4) . . ?
O4 C8 C9 120.6(3) . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.8(4) . . ?
C13 C12 H12 118.6 . . ?
C10 C9 C8 121.0(3) . . ?
C14 C9 C8 119.2(3) . . ?
C14 C9 C10 119.8(3) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C19 121.9(4) . 3 ?
C12 C11 C10 117.3(3) . . ?
C10 C11 C19 120.7(3) . 3 ?
C12 C13 C5 121.2(3) . 6_566 ?
C12 C13 C14 118.3(3) . . ?
C14 C13 C5 120.5(3) . 6_566 ?
C9 C14 C13 120.7(3) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(4) . . ?
C26 C25 H25 120.3 . . ?
N1 C24 C25 123.3(4) . . ?
N1 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C25 C26 C27 120.1(4) . . ?
C23 C26 C25 117.5(4) . . ?
C23 C26 C27 122.5(4) . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 C29 118.4(5) . . ?
C28 C27 N3 118.4(5) . . ?
C29 C27 C26 121.2(4) . . ?
N3 C27 C26 121.2(4) . . ?
C26 C23 H23 120.0 . . ?
C26 C23 C22 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
N1 C22 C23 122.3(4) . . ?
N1 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(5) 5_565 . ?
C29 C28 H28 119.5 5_565 . ?
C27 C29 H29 119.7 . . ?
C28 C29 C27 120.6(5) 5_565 . ?
C28 C29 H29 119.7 5_565 . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
H2A N2 H2B 105.5 . . ?
C30 N2 H2A 104.1 . . ?
C30 N2 H2B 104.1 . . ?
C31 N2 H2A 104.1 . . ?
C31 N2 H2B 104.1 . . ?
C31 N2 C30 132.4(8) . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 N3 C27 120.6(5) 5_565 . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 K1A O6 79.2(11) . . ?
O2 K1A H2B 128.6(14) . 7_655 ?
O6 K1A H2B 119.8(12) . 7_655 ?
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 N1 2.070(3) . ?
Zn1 O8 1.956(3) . ?
Zn1 O5 1.907(3) . ?
Zn1 O3 1.955(3) . ?
N1 C24 1.330(5) . ?
N1 C22 1.345(5) . ?
O8 C1 1.285(5) . ?
O2 C1 1.234(5) . ?
O2 K1A 2.74(3) . ?
O5 C15 1.279(5) . ?
O6 C15 1.211(5) . ?
O6 K1A 2.75(3) . ?
O3 C8 1.275(4) . ?
O4 C8 1.228(4) . ?
C1 C32 1.490(5) . ?
C32 C3 1.383(6) . ?
C32 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(5) . ?
C6 C5 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(6) . ?
C7 H7 0.9300 . ?
C5 C4 1.398(6) . ?
C5 C13 1.492(5) 6_565 ?
C4 H4 0.9300 . ?
C16 C21 1.382(5) . ?
C16 C15 1.504(5) . ?
C16 C17 1.383(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.373(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(5) . ?
C19 C18 1.399(6) . ?
C19 C11 1.480(5) 3_445 ?
C18 H18 0.9300 . ?
C18 C17 1.370(6) . ?
C8 C9 1.493(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(5) . ?
C12 C13 1.391(5) . ?
C9 C10 1.387(5) . ?
C9 C14 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.406(5) . ?
C13 C14 1.396(5) . ?
C14 H14 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.368(6) . ?
C25 C26 1.391(6) . ?
C24 H24 0.9300 . ?
C26 C27 1.488(6) . ?
C26 C23 1.373(6) . ?
C27 C28 1.342(6) . ?
C27 C29 1.364(7) . ?
C27 N3 1.364(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.375(6) . ?
C22 H22 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.342(7) 5_565 ?
C29 H29 0.9300 . ?
C17 H17 0.9300 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C30 1.612(11) . ?
N2 C31 1.592(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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 N1 C24 C25 176.8(3) . . . . ?
Zn1 N1 C22 C23 -176.1(4) . . . . ?
Zn1 O8 C1 O2 4.9(5) . . . . ?
Zn1 O8 C1 C32 -173.2(2) . . . . ?
Zn1 O5 C15 O6 25.2(8) . . . . ?
Zn1 O5 C15 C16 -154.4(3) . . . . ?
Zn1 O3 C8 O4 2.4(5) . . . . ?
Zn1 O3 C8 C9 -176.0(3) . . . . ?
O8 C1 C32 C3 2.4(6) . . . . ?
O8 C1 C32 C7 -177.5(4) . . . . ?
O2 C1 C32 C3 -175.8(4) . . . . ?
O2 C1 C32 C7 4.3(6) . . . . ?
O3 C8 C9 C10 9.3(6) . . . . ?
O3 C8 C9 C14 -171.4(4) . . . . ?
O4 C8 C9 C10 -169.1(4) . . . . ?
O4 C8 C9 C14 10.2(6) . . . . ?
C1 C32 C3 C4 -180.0(4) . . . . ?
C1 C32 C7 C6 -178.9(4) . . . . ?
C32 C3 C4 C5 0.5(8) . . . . ?
C6 C5 C4 C3 -2.0(8) . . . . ?
C3 C32 C7 C6 1.1(7) . . . . ?
C7 C32 C3 C4 0.0(7) . . . . ?
C7 C6 C5 C4 3.1(7) . . . . ?
C7 C6 C5 C13 -176.7(4) . . . 6_565 ?
C5 C6 C7 C32 -2.7(7) . . . . ?
C5 C13 C14 C9 178.3(4) 6_566 . . . ?
C16 C21 C20 C19 -0.5(7) . . . . ?
C21 C16 C15 O5 168.6(4) . . . . ?
C21 C16 C15 O6 -11.0(7) . . . . ?
C21 C16 C17 C18 -1.3(8) . . . . ?
C21 C20 C19 C18 0.5(8) . . . . ?
C21 C20 C19 C11 176.4(5) . . . 3_445 ?
C20 C19 C18 C17 -1.0(9) . . . . ?
C15 C16 C21 C20 -177.3(4) . . . . ?
C15 C16 C17 C18 176.9(5) . . . . ?
C19 C18 C17 C16 1.4(10) . . . . ?
C8 C9 C10 C11 -179.7(4) . . . . ?
C8 C9 C14 C13 179.5(4) . . . . ?
C12 C13 C14 C9 1.3(7) . . . . ?
C9 C10 C11 C19 -178.3(4) . . . 3 ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C10 C9 C14 C13 -1.2(7) . . . . ?
C11 C19 C18 C17 -176.9(6) 3_445 . . . ?
C11 C12 C13 C5 -178.3(5) . . . 6_566 ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C13 C5 C4 C3 177.8(4) 6_565 . . . ?
C13 C12 C11 C19 178.4(5) . . . 3 ?
C13 C12 C11 C10 1.0(8) . . . . ?
C14 C9 C10 C11 1.0(7) . . . . ?
C25 C26 C27 C28 153.4(5) . . . . ?
C25 C26 C27 C29 -25.2(7) . . . . ?
C25 C26 C27 N3 -25.2(7) . . . . ?
C25 C26 C23 C22 -1.6(7) . . . . ?
C24 N1 C22 C23 3.0(7) . . . . ?
C24 C25 C26 C27 -177.6(4) . . . . ?
C24 C25 C26 C23 2.1(6) . . . . ?
C26 C25 C24 N1 -0.2(6) . . . . ?
C26 C27 C28 C29 179.3(5) . . . 5_565 ?
C26 C27 C29 C28 -179.3(5) . . . 5_565 ?
C26 C27 N3 C28 -179.3(5) . . . 5_565 ?
C26 C23 C22 N1 -1.0(8) . . . . ?
C27 C26 C23 C22 178.2(5) . . . . ?
C23 C26 C27 C28 -26.4(8) . . . . ?
C23 C26 C27 C29 155.0(5) . . . . ?
C23 C26 C27 N3 155.0(5) . . . . ?
C22 N1 C24 C25 -2.4(6) . . . . ?
C28 C27 C29 C28 2.1(10) . . . 5_565 ?
C28 C27 N3 C28 2.1(10) . . . 5_565 ?
C29 C27 C28 C29 -2.1(10) . . . 5_565 ?
C17 C16 C21 C20 0.8(7) . . . . ?
C17 C16 C15 O5 -9.6(6) . . . . ?
C17 C16 C15 O6 170.9(5) . . . . ?
K1A O2 C1 O8 104.7(7) . . . . ?
K1A O2 C1 C32 -77.3(7) . . . . ?
K1A O6 C15 O5 38(2) . . . . ?
K1A O6 C15 C16 -142(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.390 0.250 0.635 1292.9 293.6 '8 DMF'
2 -0.502 0.750 0.396 1292.9 293.6 '8 DMF'
