#------------------------------------------------------------------------------
#$Date: 2026-02-12 23:03:14 +0100 (Thu 12 de Feb de 2026) $
#$Revision: 304261 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/14/7251442.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_7251442
loop_
_publ_author_name
'Cao, Winnie'
'Glascott, Bianca K.'
'Izgorodina, Ekaterina I.'
'Turner, David R.'
_publ_section_title
;
 Conformational preferences of diimide-based dicarboxylate species and
 their coordination polymers
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              736
_journal_page_last               747
_journal_paper_doi               10.1039/D5CE00993F
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C18.449 H16.38 N3.483 O9.483 Zn, 1.5[H2O]'
_chemical_formula_sum            'C18.45 H19.38 N3.48 O10.98 Zn'
_chemical_formula_weight         531.00
_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     iterative
_audit_creation_date             2025-07-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.040(6)
_cell_length_b                   4.7400(9)
_cell_length_c                   29.170(6)
_cell_measurement_reflns_used    36573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.112
_cell_measurement_theta_min      1.289
_cell_volume                     4369.0(15)
_computing_cell_refinement       'XDS (Kabsch, 1999)'
_computing_data_collection       'BluICE (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1999)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Eiger 16M'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            36573
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         32.112
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'MX2 Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  'Value not given by XDS'
_exptl_absorpt_correction_T_min  'Value not given by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       needle
_exptl_crystal_F_000             2179
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0565
_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)+(0.0887P)²+3.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5618
_reflns_number_total             6345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00993f2.cif
_cod_data_source_block           2Zn
_cod_database_code               7251442
_shelx_shelxl_version_number     2019/3
_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   0.943
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Zn1)=Sof(O9)=Sof(O10B)=Sof(N3)=Sof(N4B)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18B)=
 Sof(H18B)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20B)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(Zn2)=Sof(O10A)=Sof(N4A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C15(H15), C18A(H18A), C18B(H18B)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19A(H19A,H19B,H19C), C19B(H19D,
 H19E,H19F), C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F)
;
_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 0.38439(5) 0.39232(16) 0.26761(2) 0.0272(2) Uani 0.483(3) 1 d . . P A 2
Zn2 Zn 0.36699(5) 0.35528(17) 0.26721(2) 0.0291(2) Uani 0.517(3) 1 d . . P A 1
O1 O 0.41359(5) 0.2404(4) 0.32104(5) 0.0423(4) Uani 1 1 d . . . . .
O2 O 0.38747(8) 0.5777(4) 0.36189(7) 0.0603(6) Uani 1 1 d . . . . .
O3 O 0.35777(6) 0.1621(4) 0.44888(6) 0.0442(4) Uani 1 1 d . . . . .
O4 O 0.48232(5) 0.6486(3) 0.45499(6) 0.0368(3) Uani 1 1 d . . . . .
O5 O 0.31790(5) 0.8488(4) 0.61172(6) 0.0426(4) Uani 1 1 d . . . . .
O6 O 0.44580(5) 1.3025(3) 0.62169(6) 0.0388(3) Uani 1 1 d . . . . .
O7 O 0.37916(6) 0.8535(3) 0.71040(6) 0.0421(4) Uani 1 1 d . . . . .
O8 O 0.36064(6) 1.2472(3) 0.74422(6) 0.0439(4) Uani 1 1 d . . . . .
O9 O 0.44003(10) 0.6078(7) 0.25354(12) 0.0370(7) Uani 0.483(3) 1 d . . P A -2
O10A O 0.3135(2) 0.2386(13) 0.2856(2) 0.0343(10) Uani 0.517(3) 1 d . . P A 1
O10B O 0.3250(2) 0.2938(16) 0.2825(3) 0.0414(15) Uani 0.483(3) 1 d . . P A 2
N1 N 0.42378(6) 0.3525(4) 0.44474(6) 0.0338(3) Uani 1 1 d . . . . .
N2 N 0.38004(6) 1.1082(4) 0.62685(6) 0.0335(3) Uani 1 1 d . . . . .
N3 N 0.48655(14) 0.9728(8) 0.27063(14) 0.0355(8) Uani 0.483(3) 1 d . . P A -2
N4A N 0.2834(2) -0.0489(14) 0.3346(2) 0.0397(12) Uani 0.517(3) 1 d . . P A 1
N4B N 0.2828(3) 0.0306(15) 0.3208(3) 0.0483(16) Uani 0.483(3) 1 d . . P A 2
C1 C 0.40869(7) 0.3651(4) 0.35893(7) 0.0350(4) Uani 1 1 d . . . . .
C2 C 0.43109(7) 0.2142(5) 0.40248(8) 0.0404(4) Uani 1 1 d . . . . .
H2A H 0.420824 0.017139 0.402388 0.048 Uiso 1 1 calc R U . . .
H2B H 0.461878 0.208829 0.401862 0.048 Uiso 1 1 calc R U . . .
C3 C 0.38638(7) 0.3247(4) 0.46300(7) 0.0342(4) Uani 1 1 d . . . . .
C4 C 0.44992(6) 0.5671(4) 0.46673(6) 0.0313(4) Uani 1 1 d . . . . .
C5 C 0.38975(6) 0.5291(4) 0.50247(7) 0.0311(4) Uani 1 1 d . . . . .
C6 C 0.42851(6) 0.6716(4) 0.50538(6) 0.0292(3) Uani 1 1 d . . . . .
C7 C 0.36145(6) 0.5850(4) 0.53270(7) 0.0328(4) Uani 1 1 d . . . . .
H7 H 0.335098 0.490082 0.530792 0.039 Uiso 1 1 calc R U . . .
C8 C 0.44202(6) 0.8774(4) 0.53871(7) 0.0292(3) Uani 1 1 d . . . . .
H8 H 0.468321 0.972749 0.540569 0.035 Uiso 1 1 calc R U . . .
C9 C 0.37473(6) 0.7909(4) 0.56600(7) 0.0310(4) Uani 1 1 d . . . . .
C10 C 0.41376(6) 0.9308(4) 0.56890(6) 0.0287(3) Uani 1 1 d . . . . .
C11 C 0.35242(7) 0.9061(4) 0.60317(7) 0.0341(4) Uani 1 1 d . . . . .
C12 C 0.41745(7) 1.1369(4) 0.60801(7) 0.0317(4) Uani 1 1 d . . . . .
C13 C 0.37065(7) 1.2770(4) 0.66504(7) 0.0360(4) Uani 1 1 d . . . . .
H13A H 0.342630 1.366642 0.655658 0.043 Uiso 1 1 calc R U . . .
H13B H 0.391927 1.429706 0.671177 0.043 Uiso 1 1 calc R U . . .
C14 C 0.37025(7) 1.1131(4) 0.71008(7) 0.0359(4) Uani 1 1 d . . . . .
C15 C 0.46115(13) 0.7732(9) 0.28193(15) 0.0327(8) Uani 0.483(3) 1 d . . P A -2
H15 H 0.458763 0.753877 0.313815 0.039 Uiso 0.483(3) 1 calc R U P A -2
C16 C 0.4900(2) 1.0294(13) 0.22185(19) 0.0471(12) Uani 0.483(3) 1 d . . P A -2
H16A H 0.479251 0.866809 0.202693 0.071 Uiso 0.483(3) 1 calc R U P A -2
H16B H 0.519678 1.062150 0.219229 0.071 Uiso 0.483(3) 1 calc R U P A -2
H16C H 0.473243 1.196914 0.211098 0.071 Uiso 0.483(3) 1 calc R U P A -2
C17 C 0.50690(15) 1.1772(11) 0.30498(19) 0.0425(10) Uani 0.483(3) 1 d . . P A -2
H17A H 0.493633 1.362541 0.298648 0.064 Uiso 0.483(3) 1 calc R U P A -2
H17B H 0.537076 1.190372 0.303010 0.064 Uiso 0.483(3) 1 calc R U P A -2
H17C H 0.503587 1.115338 0.336234 0.064 Uiso 0.483(3) 1 calc R U P A -2
C18A C 0.3149(6) 0.052(4) 0.3163(6) 0.034(2) Uani 0.517(3) 1 d . . P A 1
H18A H 0.342020 -0.024074 0.327694 0.041 Uiso 0.517(3) 1 calc R U P A 1
C18B C 0.3208(7) 0.098(4) 0.3103(7) 0.038(3) Uani 0.483(3) 1 d . . P A 2
H18B H 0.344997 -0.005227 0.324126 0.046 Uiso 0.483(3) 1 calc R U P A 2
C19A C 0.24032(18) 0.0569(16) 0.3191(3) 0.0585(15) Uani 0.517(3) 1 d . . P A 1
H19A H 0.240404 0.188323 0.293141 0.088 Uiso 0.517(3) 1 calc R U P A 1
H19B H 0.230356 0.154801 0.344810 0.088 Uiso 0.517(3) 1 calc R U P A 1
H19C H 0.221445 -0.101714 0.308851 0.088 Uiso 0.517(3) 1 calc R U P A 1
C19B C 0.2431(2) 0.176(2) 0.2985(3) 0.0667(19) Uani 0.483(3) 1 d . . P A 2
H19D H 0.250457 0.340378 0.280975 0.100 Uiso 0.483(3) 1 calc R U P A 2
H19E H 0.227173 0.238787 0.322583 0.100 Uiso 0.483(3) 1 calc R U P A 2
H19F H 0.225787 0.045568 0.277367 0.100 Uiso 0.483(3) 1 calc R U P A 2
C20A C 0.2909(3) -0.2536(15) 0.3725(3) 0.0517(16) Uani 0.517(3) 1 d . . P A 1
H20A H 0.321350 -0.288127 0.380918 0.078 Uiso 0.517(3) 1 calc R U P A 1
H20B H 0.276456 -0.430774 0.362397 0.078 Uiso 0.517(3) 1 calc R U P A 1
H20C H 0.279882 -0.179437 0.399462 0.078 Uiso 0.517(3) 1 calc R U P A 1
C20B C 0.2798(4) -0.185(2) 0.3560(6) 0.088(4) Uani 0.483(3) 1 d . . P A 2
H20D H 0.306954 -0.283518 0.363671 0.132 Uiso 0.483(3) 1 calc R U P A 2
H20E H 0.257649 -0.321240 0.343769 0.132 Uiso 0.483(3) 1 calc R U P A 2
H20F H 0.272693 -0.096047 0.383989 0.132 Uiso 0.483(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3120 1.4668 '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 O7 115.98(8) . 6_565 ?
O1 Zn1 O8 139.45(9) . 6_575 ?
O1 Zn1 O9 91.51(13) . . ?
O1 Zn1 O10B 95.2(3) . . ?
O7 Zn1 O9 94.27(11) 6_565 . ?
O7 Zn1 O10B 95.2(2) 6_565 . ?
O8 Zn1 O7 104.03(8) 6_575 6_565 ?
O8 Zn1 O9 78.74(11) 6_575 . ?
O8 Zn1 O10B 87.3(3) 6_575 . ?
O10B Zn1 O9 164.7(2) . . ?
O7 Zn2 O1 106.40(9) 6_565 . ?
O8 Zn2 O1 121.83(10) 6_575 . ?
O8 Zn2 O7 102.06(7) 6_575 6_565 ?
O10A Zn2 O1 105.9(2) . . ?
O10A Zn2 O7 112.5(2) . 6_565 ?
O10A Zn2 O8 108.2(2) . 6_575 ?
C1 O1 Zn1 115.71(16) . . ?
C1 O1 Zn2 111.02(15) . . ?
C14 O7 Zn1 123.77(15) . 6_566 ?
C14 O7 Zn2 114.12(15) . 6_566 ?
C14 O8 Zn1 125.89(15) . 6_576 ?
C14 O8 Zn2 135.63(14) . 6_576 ?
C15 O9 Zn1 123.0(3) . . ?
C18A O10A Zn2 117.7(8) . . ?
C18B O10B Zn1 120.3(11) . . ?
C3 N1 C2 123.48(18) . . ?
C3 N1 C4 112.29(17) . . ?
C4 N1 C2 123.26(19) . . ?
C11 N2 C13 124.25(18) . . ?
C12 N2 C11 112.46(17) . . ?
C12 N2 C13 123.24(18) . . ?
C15 N3 C16 121.2(4) . . ?
C15 N3 C17 121.6(4) . . ?
C17 N3 C16 116.4(4) . . ?
C18A N4A C19A 119.8(10) . . ?
C18A N4A C20A 120.8(11) . . ?
C20A N4A C19A 119.3(6) . . ?
C18B N4B C19B 121.7(12) . . ?
C18B N4B C20B 119.7(13) . . ?
C20B N4B C19B 118.5(9) . . ?
O1 C1 C2 113.08(19) . . ?
O2 C1 O1 125.9(2) . . ?
O2 C1 C2 121.01(19) . . ?
N1 C2 C1 112.04(17) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O3 C3 N1 125.3(2) . . ?
O3 C3 C5 128.7(2) . . ?
N1 C3 C5 106.00(17) . . ?
O4 C4 N1 125.28(19) . . ?
O4 C4 C6 129.01(19) . . ?
N1 C4 C6 105.69(17) . . ?
C6 C5 C3 107.97(17) . . ?
C7 C5 C3 129.81(18) . . ?
C7 C5 C6 122.22(18) . . ?
C5 C6 C4 107.85(17) . . ?
C8 C6 C4 128.90(18) . . ?
C8 C6 C5 123.23(18) . . ?
C5 C7 H7 122.6 . . ?
C5 C7 C9 114.80(18) . . ?
C9 C7 H7 122.6 . . ?
C6 C8 H8 122.9 . . ?
C10 C8 C6 114.24(17) . . ?
C10 C8 H8 122.9 . . ?
C7 C9 C10 122.60(18) . . ?
C7 C9 C11 129.28(18) . . ?
C10 C9 C11 108.11(17) . . ?
C8 C10 C9 122.91(18) . . ?
C8 C10 C12 128.89(17) . . ?
C9 C10 C12 108.19(17) . . ?
O5 C11 N2 125.2(2) . . ?
O5 C11 C9 129.2(2) . . ?
N2 C11 C9 105.52(17) . . ?
O6 C12 N2 124.96(19) . . ?
O6 C12 C10 129.32(19) . . ?
N2 C12 C10 105.71(16) . . ?
N2 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
N2 C13 C14 114.47(16) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
O7 C14 C13 117.88(18) . . ?
O8 C14 O7 124.7(2) . . ?
O8 C14 C13 117.41(17) . . ?
O9 C15 N3 124.6(4) . . ?
O9 C15 H15 117.7 . . ?
N3 C15 H15 117.7 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O10A C18A N4A 127.7(16) . . ?
O10A C18A H18A 116.1 . . ?
N4A C18A H18A 116.1 . . ?
O10B C18B N4B 121.7(19) . . ?
O10B C18B H18B 119.2 . . ?
N4B C18B H18B 119.2 . . ?
N4A C19A H19A 109.5 . . ?
N4A C19A H19B 109.5 . . ?
N4A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N4B C19B H19D 109.5 . . ?
N4B C19B H19E 109.5 . . ?
N4B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N4A C20A H20A 109.5 . . ?
N4A C20A H20B 109.5 . . ?
N4A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N4B C20B H20D 109.5 . . ?
N4B C20B H20E 109.5 . . ?
N4B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
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 1.828(2) . ?
Zn1 O7 2.0193(17) 6_565 ?
Zn1 O8 1.9475(18) 6_575 ?
Zn1 O9 2.152(3) . ?
Zn1 O10B 2.073(6) . ?
Zn2 O1 2.053(2) . ?
Zn2 O7 2.0226(17) 6_565 ?
Zn2 O8 1.9992(17) 6_575 ?
Zn2 O10A 1.959(6) . ?
O1 C1 1.286(3) . ?
O2 C1 1.227(3) . ?
O3 C3 1.216(3) . ?
O4 C4 1.209(3) . ?
O5 C11 1.204(3) . ?
O6 C12 1.217(3) . ?
O7 C14 1.263(2) . ?
O8 C14 1.262(3) . ?
O9 C15 1.254(5) . ?
O10A C18A 1.253(15) . ?
O10B C18B 1.253(15) . ?
N1 C2 1.449(3) . ?
N1 C3 1.396(3) . ?
N1 C4 1.404(3) . ?
N2 C11 1.406(3) . ?
N2 C12 1.406(3) . ?
N2 C13 1.443(3) . ?
N3 C15 1.325(6) . ?
N3 C16 1.470(6) . ?
N3 C17 1.467(6) . ?
N4A C18A 1.307(13) . ?
N4A C19A 1.469(10) . ?
N4A C20A 1.459(9) . ?
N4B C18B 1.342(16) . ?
N4B C19B 1.498(13) . ?
N4B C20B 1.463(12) . ?
C1 C2 1.529(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C5 1.495(3) . ?
C4 C6 1.498(3) . ?
C5 C6 1.404(3) . ?
C5 C7 1.391(3) . ?
C6 C8 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C10 1.387(3) . ?
C9 C10 1.406(3) . ?
C9 C11 1.497(3) . ?
C10 C12 1.492(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18A H18A 0.9500 . ?
C18B H18B 0.9500 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
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 C1 O2 -2.2(3) . . . . ?
Zn1 O1 C1 C2 175.42(16) . . . . ?
Zn1 O7 C14 O8 -5.2(4) 6_566 . . . ?
Zn1 O7 C14 C13 175.48(16) 6_566 . . . ?
Zn1 O8 C14 O7 131.8(2) 6_576 . . . ?
Zn1 O8 C14 C13 -48.9(3) 6_576 . . . ?
Zn1 O9 C15 N3 -157.9(3) . . . . ?
Zn1 O10B C18B N4B 179.6(11) . . . . ?
Zn2 O1 C1 O2 -18.9(3) . . . . ?
Zn2 O1 C1 C2 158.80(16) . . . . ?
Zn2 O7 C14 O8 10.2(3) 6_566 . . . ?
Zn2 O7 C14 C13 -169.07(16) 6_566 . . . ?
Zn2 O8 C14 O7 150.2(2) 6_576 . . . ?
Zn2 O8 C14 C13 -30.5(4) 6_576 . . . ?
Zn2 O10A C18A N4A 177.7(12) . . . . ?
O1 C1 C2 N1 -177.80(18) . . . . ?
O2 C1 C2 N1 0.0(3) . . . . ?
O3 C3 C5 C6 -179.7(2) . . . . ?
O3 C3 C5 C7 0.0(4) . . . . ?
O4 C4 C6 C5 174.4(2) . . . . ?
O4 C4 C6 C8 -3.9(3) . . . . ?
O7 Zn1 O1 C1 -164.47(15) 6_565 . . . ?
O8 Zn1 O1 C1 25.7(3) 6_575 . . . ?
O9 Zn1 O1 C1 100.04(17) . . . . ?
O10B Zn1 O1 C1 -66.2(3) . . . . ?
N1 C3 C5 C6 0.9(2) . . . . ?
N1 C3 C5 C7 -179.35(19) . . . . ?
N1 C4 C6 C5 -4.0(2) . . . . ?
N1 C4 C6 C8 177.68(18) . . . . ?
N2 C13 C14 O7 2.0(3) . . . . ?
N2 C13 C14 O8 -177.3(2) . . . . ?
C2 N1 C3 O3 8.0(3) . . . . ?
C2 N1 C3 C5 -172.65(18) . . . . ?
C2 N1 C4 O4 -4.7(3) . . . . ?
C2 N1 C4 C6 173.78(17) . . . . ?
C3 N1 C2 C1 78.0(3) . . . . ?
C3 N1 C4 O4 -173.74(19) . . . . ?
C3 N1 C4 C6 4.7(2) . . . . ?
C3 C5 C6 C4 1.9(2) . . . . ?
C3 C5 C6 C8 -179.66(17) . . . . ?
C3 C5 C7 C9 179.91(19) . . . . ?
C4 N1 C2 C1 -89.8(2) . . . . ?
C4 N1 C3 O3 177.0(2) . . . . ?
C4 N1 C3 C5 -3.6(2) . . . . ?
C4 C6 C8 C10 177.96(18) . . . . ?
C5 C6 C8 C10 -0.2(3) . . . . ?
C5 C7 C9 C10 -0.2(3) . . . . ?
C5 C7 C9 C11 179.01(18) . . . . ?
C6 C5 C7 C9 -0.4(3) . . . . ?
C6 C8 C10 C9 -0.4(3) . . . . ?
C6 C8 C10 C12 -179.24(18) . . . . ?
C7 C5 C6 C4 -177.89(17) . . . . ?
C7 C5 C6 C8 0.6(3) . . . . ?
C7 C9 C10 C8 0.6(3) . . . . ?
C7 C9 C10 C12 179.64(18) . . . . ?
C7 C9 C11 O5 -1.4(4) . . . . ?
C7 C9 C11 N2 179.9(2) . . . . ?
C8 C10 C12 O6 0.3(3) . . . . ?
C8 C10 C12 N2 179.28(18) . . . . ?
C9 C10 C12 O6 -178.7(2) . . . . ?
C9 C10 C12 N2 0.3(2) . . . . ?
C10 C9 C11 O5 177.8(2) . . . . ?
C10 C9 C11 N2 -0.8(2) . . . . ?
C11 N2 C12 O6 178.22(19) . . . . ?
C11 N2 C12 C10 -0.8(2) . . . . ?
C11 N2 C13 C14 70.5(3) . . . . ?
C11 C9 C10 C8 -178.76(17) . . . . ?
C11 C9 C10 C12 0.3(2) . . . . ?
C12 N2 C11 O5 -177.7(2) . . . . ?
C12 N2 C11 C9 1.0(2) . . . . ?
C12 N2 C13 C14 -112.2(2) . . . . ?
C13 N2 C11 O5 -0.1(3) . . . . ?
C13 N2 C11 C9 178.58(17) . . . . ?
C13 N2 C12 O6 0.6(3) . . . . ?
C13 N2 C12 C10 -178.43(17) . . . . ?
C16 N3 C15 O9 4.0(8) . . . . ?
C17 N3 C15 O9 173.6(4) . . . . ?
C19A N4A C18A O10A 0(2) . . . . ?
C19B N4B C18B O10B 3(2) . . . . ?
C20A N4A C18A O10A -176.0(13) . . . . ?
C20B N4B C18B O10B -175.5(14) . . . . ?
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 0.250 -0.210 0.500 101.2 28.9 '3 H2O'
2 0.250 -0.425 0.000 101.2 28.9 '3 H2O'
3 0.750 -0.710 0.500 101.2 28.9 '3 H2O'
4 0.750 -0.925 0.000 101.2 28.9 '3 H2O'
