#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:11:54 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248140.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_7248140
loop_
_publ_author_name
'Huang, Zi-Qing'
'Chen, Jia-Qi'
'Zhang, Xiao-Yu'
'Yuan, Cheng-Kai'
'Wang, Peng'
'Zhao, Yue'
'Zhao, Bao-Cheng'
'Qi, Wei-Xin'
'Sun, Wei-Yin'
_publ_section_title
;
 Cd(ii) and Zn(ii) coordination polymer-assisted CO2/cyclohexene oxide
 copolymerization with a double metal cyanide catalyst
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1701
_journal_page_last               1709
_journal_paper_doi               10.1039/D3CE01289A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C31 H20 N6 O4 Zn'
_chemical_formula_sum            'C31 H26 N6 O7 Zn'
_chemical_formula_weight         659.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.095(7)
_cell_angle_beta                 101.142(6)
_cell_angle_gamma                110.208(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8685(9)
_cell_length_b                   10.2782(11)
_cell_length_c                   16.752(2)
_cell_measurement_reflns_used    6299
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.910
_cell_measurement_theta_min      2.373
_cell_volume                     1385.8(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4858
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        52.992
_diffrn_reflns_theta_max         52.992
_diffrn_reflns_theta_min         2.373
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.7641.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0967
_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)+(0.1677P)²+5.5483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4030
_reflns_number_total             4858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01289a2.cif
_cod_data_source_block           crystal_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248139--7248141.cif.
;
_cod_database_code               7248140
_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   0.903
_shelx_estimated_absorpt_t_min   0.865
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.788(4)
 0.212(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 56 electrons were 
found in a volume of 186Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[H2O] per Asymmetric Unit 
which account for 60 electrons 
per unit cell.
;
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_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_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 0.65811(12) 0.21381(9) 0.31310(6) 0.0279(3) Uani 1 1 d . . . . .
O1 O 0.6318(6) 1.0409(5) 0.2369(3) 0.0320(11) Uani 1 1 d . . . . .
O2 O 0.7136(7) 0.9702(5) 0.3537(3) 0.0382(12) Uani 1 1 d . . . . .
O3 O 0.6074(6) 0.3375(5) 0.2362(3) 0.0356(11) Uani 1 1 d . . . . .
O4 O 0.6486(7) 0.4777(5) 0.3530(3) 0.0384(12) Uani 1 1 d . . . . .
N1 N 0.9264(7) 0.3043(6) 0.3468(3) 0.0281(12) Uani 1 1 d . . . . .
N2 N 0.7185(7) 0.2418(5) 0.4415(3) 0.0256(11) Uani 1 1 d . . . . .
N3 N 0.4204(7) 0.1463(6) 0.3483(4) 0.0312(12) Uani 1 1 d . . . . .
N4 N 0.9696(11) 0.3240(12) 0.9606(5) 0.078(3) Uani 1 1 d . . . . .
N5 N 1.1267(12) 0.3887(14) 1.0033(5) 0.092(4) Uani 1 1 d . . . . .
N6 N 0.9603(15) 0.3078(15) 1.0888(6) 0.101(4) Uani 1 1 d . . . . .
C1 C 0.6648(8) 0.9514(7) 0.2772(4) 0.0300(15) Uani 1 1 d . . . . .
C2 C 0.6306(9) 0.8094(7) 0.2284(4) 0.0314(15) Uani 1 1 d . . . . .
C3 C 0.5848(11) 0.7820(8) 0.1422(5) 0.0431(18) Uani 1 1 d . . . . .
H3 H 0.581277 0.855702 0.112388 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5441(13) 0.6468(9) 0.1000(5) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.512478 0.628890 0.041357 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5493(10) 0.5389(7) 0.1425(4) 0.0380(17) Uani 1 1 d . . . . .
H5 H 0.520593 0.446967 0.113073 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5971(9) 0.5647(7) 0.2292(4) 0.0292(14) Uani 1 1 d . . . . .
C7 C 0.6371(8) 0.7000(7) 0.2708(4) 0.0272(13) Uani 1 1 d . . . . .
H7 H 0.669439 0.718178 0.329427 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6190(8) 0.4537(7) 0.2761(4) 0.0266(13) Uani 1 1 d . . . . .
C9 C 1.0261(9) 0.3344(8) 0.2938(5) 0.0375(16) Uani 1 1 d . . . . .
H9 H 0.977012 0.313941 0.236181 0.045 Uiso 1 1 calc R U . . .
C10 C 1.1940(9) 0.3929(8) 0.3198(5) 0.0376(16) Uani 1 1 d . . . . .
H10 H 1.259639 0.414594 0.280642 0.045 Uiso 1 1 calc R U . . .
C11 C 1.2697(9) 0.4210(7) 0.4036(5) 0.0351(16) Uani 1 1 d . . . . .
H11 H 1.386830 0.459294 0.422536 0.042 Uiso 1 1 calc R U . . .
C12 C 1.1680(8) 0.3910(7) 0.4594(4) 0.0302(14) Uani 1 1 d . . . . .
H12 H 1.214272 0.411003 0.517267 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9966(8) 0.3308(7) 0.4276(4) 0.0273(14) Uani 1 1 d . . . . .
C14 C 0.8779(7) 0.2934(6) 0.4821(4) 0.0240(13) Uani 1 1 d . . . . .
C15 C 0.9244(8) 0.3069(7) 0.5672(4) 0.0264(13) Uani 1 1 d . . . . .
H15 H 1.038076 0.341678 0.595199 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8010(8) 0.2685(7) 0.6114(4) 0.0266(13) Uani 1 1 d . . . . .
C17 C 0.6372(8) 0.2167(7) 0.5669(4) 0.0303(14) Uani 1 1 d . . . . .
H17 H 0.550726 0.189875 0.595080 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5993(8) 0.2039(6) 0.4823(4) 0.0277(14) Uani 1 1 d . . . . .
C19 C 0.4282(8) 0.1468(7) 0.4287(4) 0.0274(14) Uani 1 1 d . . . . .
C20 C 0.2866(9) 0.0998(7) 0.4591(5) 0.0354(16) Uani 1 1 d . . . . .
H20 H 0.295632 0.102170 0.516686 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1349(9) 0.0505(8) 0.4053(5) 0.0374(17) Uani 1 1 d . . . . .
H21 H 0.036751 0.015801 0.424475 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1269(9) 0.0521(8) 0.3224(5) 0.0419(18) Uani 1 1 d . . . . .
H22 H 0.022388 0.020782 0.283979 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2681(9) 0.0985(8) 0.2956(5) 0.0405(17) Uani 1 1 d . . . . .
H23 H 0.260306 0.097488 0.238190 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8463(8) 0.2828(7) 0.7030(4) 0.0311(14) Uani 1 1 d . . . . .
C25 C 0.9988(10) 0.3760(10) 0.7496(5) 0.049(2) Uani 1 1 d . . . . .
H25 H 1.076306 0.430949 0.722199 0.059 Uiso 1 1 calc R U . . .
C26 C 1.0410(12) 0.3912(12) 0.8335(6) 0.063(3) Uani 1 1 d . . . . .
H26 H 1.145350 0.456927 0.864429 0.075 Uiso 1 1 calc R U . . .
C27 C 0.9284(11) 0.3088(11) 0.8725(5) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.7766(10) 0.2136(10) 0.8284(5) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.700894 0.156310 0.855775 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7368(10) 0.2030(9) 0.7446(5) 0.0435(18) Uani 1 1 d . . . . .
H29 H 0.631072 0.139144 0.713933 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8731(15) 0.2765(15) 1.0117(6) 0.082(4) Uani 1 1 d . . . . .
H30 H 0.756855 0.226712 0.994859 0.098 Uiso 1 1 calc R U . . .
C31 C 1.1124(15) 0.3732(18) 1.0805(7) 0.098(5) Uani 1 1 d . . . . .
H31 H 1.205559 0.406942 1.126375 0.118 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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 N1 97.7(2) 1_545 . ?
O1 Zn1 N2 125.5(2) 1_545 . ?
O1 Zn1 N3 101.2(2) 1_545 . ?
O3 Zn1 O1 103.20(18) . 1_545 ?
O3 Zn1 N1 101.1(2) . . ?
O3 Zn1 N2 131.3(2) . . ?
O3 Zn1 N3 96.5(2) . . ?
N1 Zn1 N3 150.3(2) . . ?
N2 Zn1 N1 75.8(2) . . ?
N2 Zn1 N3 74.7(2) . . ?
C1 O1 Zn1 111.0(4) . 1_565 ?
C8 O3 Zn1 110.7(4) . . ?
C9 N1 Zn1 125.9(5) . . ?
C13 N1 Zn1 115.8(4) . . ?
C13 N1 C9 118.3(6) . . ?
C14 N2 Zn1 119.3(4) . . ?
C18 N2 Zn1 120.1(4) . . ?
C18 N2 C14 120.6(5) . . ?
C19 N3 Zn1 116.1(4) . . ?
C19 N3 C23 117.9(6) . . ?
C23 N3 Zn1 126.0(5) . . ?
N5 N4 C27 120.3(8) . . ?
C30 N4 N5 109.8(9) . . ?
C30 N4 C27 129.8(9) . . ?
N4 N5 C31 101.3(9) . . ?
C30 N6 C31 101.9(9) . . ?
O1 C1 C2 116.7(6) . . ?
O2 C1 O1 124.6(6) . . ?
O2 C1 C2 118.6(6) . . ?
C3 C2 C1 122.2(6) . . ?
C7 C2 C1 118.8(6) . . ?
C7 C2 C3 118.9(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(6) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C8 121.1(6) . . ?
C7 C6 C5 118.9(6) . . ?
C7 C6 C8 119.8(6) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
O3 C8 C6 118.8(6) . . ?
O4 C8 O3 122.4(6) . . ?
O4 C8 C6 118.8(6) . . ?
N1 C9 H9 118.8 . . ?
N1 C9 C10 122.5(7) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(7) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(7) . . ?
C13 C12 H12 120.9 . . ?
N1 C13 C12 122.8(6) . . ?
N1 C13 C14 115.0(6) . . ?
C12 C13 C14 122.2(6) . . ?
N2 C14 C13 114.1(6) . . ?
N2 C14 C15 121.4(6) . . ?
C15 C14 C13 124.4(6) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C24 120.5(6) . . ?
C17 C16 C15 117.8(6) . . ?
C17 C16 C24 121.7(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 120.9(6) . . ?
N2 C18 C19 114.5(6) . . ?
C17 C18 C19 124.6(6) . . ?
N3 C19 C18 114.5(6) . . ?
N3 C19 C20 122.1(6) . . ?
C20 C19 C18 123.5(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(7) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22 120.0 . . ?
N3 C23 H23 118.9 . . ?
C22 C23 N3 122.1(7) . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C16 121.5(6) . . ?
C29 C24 C16 120.9(6) . . ?
C29 C24 C25 117.7(7) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(8) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.4(8) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 N4 119.4(8) . . ?
C28 C27 N4 119.3(8) . . ?
C28 C27 C26 121.3(7) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.7(7) . . ?
C28 C29 H29 119.1 . . ?
N4 C30 H30 124.5 . . ?
N6 C30 N4 111.1(11) . . ?
N6 C30 H30 124.5 . . ?
N5 C31 H31 122.1 . . ?
N6 C31 N5 115.8(11) . . ?
N6 C31 H31 122.1 . . ?
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 2.009(5) 1_545 ?
Zn1 O3 1.985(5) . ?
Zn1 N1 2.169(6) . ?
Zn1 N2 2.081(5) . ?
Zn1 N3 2.195(6) . ?
O1 C1 1.268(8) . ?
O2 C1 1.244(8) . ?
O3 C8 1.277(8) . ?
O4 C8 1.249(8) . ?
N1 C9 1.353(9) . ?
N1 C13 1.336(9) . ?
N2 C14 1.337(8) . ?
N2 C18 1.334(8) . ?
N3 C19 1.335(9) . ?
N3 C23 1.360(9) . ?
N4 N5 1.336(12) . ?
N4 C27 1.431(10) . ?
N4 C30 1.331(13) . ?
N5 C31 1.342(14) . ?
N6 C30 1.318(15) . ?
N6 C31 1.324(16) . ?
C1 C2 1.509(9) . ?
C2 C3 1.396(10) . ?
C2 C7 1.393(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(10) . ?
C6 C7 1.392(9) . ?
C6 C8 1.487(9) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.361(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(9) . ?
C13 C14 1.499(8) . ?
C14 C15 1.385(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(9) . ?
C16 C17 1.388(9) . ?
C16 C24 1.490(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(10) . ?
C18 C19 1.489(9) . ?
C19 C20 1.393(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.356(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(11) . ?
C24 C29 1.382(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(13) . ?
C27 C28 1.376(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -2.7(8) 1_565 . . . ?
Zn1 O1 C1 C2 172.9(4) 1_565 . . . ?
Zn1 O3 C8 O4 -4.0(8) . . . . ?
Zn1 O3 C8 C6 175.8(5) . . . . ?
Zn1 N1 C9 C10 179.2(5) . . . . ?
Zn1 N1 C13 C12 -179.0(5) . . . . ?
Zn1 N1 C13 C14 0.1(7) . . . . ?
Zn1 N2 C14 C13 2.3(7) . . . . ?
Zn1 N2 C14 C15 -176.5(4) . . . . ?
Zn1 N2 C18 C17 177.5(5) . . . . ?
Zn1 N2 C18 C19 -1.7(7) . . . . ?
Zn1 N3 C19 C18 4.5(7) . . . . ?
Zn1 N3 C19 C20 -176.8(5) . . . . ?
Zn1 N3 C23 C22 176.6(6) . . . . ?
O1 C1 C2 C3 7.8(10) . . . . ?
O1 C1 C2 C7 -168.9(6) . . . . ?
O2 C1 C2 C3 -176.3(7) . . . . ?
O2 C1 C2 C7 7.0(10) . . . . ?
N1 C9 C10 C11 1.5(11) . . . . ?
N1 C13 C14 N2 -1.5(8) . . . . ?
N1 C13 C14 C15 177.3(6) . . . . ?
N2 C14 C15 C16 -1.5(9) . . . . ?
N2 C18 C19 N3 -2.0(8) . . . . ?
N2 C18 C19 C20 179.3(6) . . . . ?
N3 C19 C20 C21 0.6(10) . . . . ?
N4 N5 C31 N6 -2(2) . . . . ?
N4 C27 C28 C29 178.1(9) . . . . ?
N5 N4 C27 C26 -16.8(18) . . . . ?
N5 N4 C27 C28 164.0(11) . . . . ?
N5 N4 C30 N6 0.3(18) . . . . ?
C1 C2 C3 C4 -175.9(8) . . . . ?
C1 C2 C7 C6 176.1(6) . . . . ?
C2 C3 C4 C5 -0.3(15) . . . . ?
C3 C2 C7 C6 -0.7(11) . . . . ?
C3 C4 C5 C6 -0.5(14) . . . . ?
C4 C5 C6 C7 0.6(12) . . . . ?
C4 C5 C6 C8 -174.2(8) . . . . ?
C5 C6 C7 C2 0.0(11) . . . . ?
C5 C6 C8 O3 5.9(10) . . . . ?
C5 C6 C8 O4 -174.3(7) . . . . ?
C7 C2 C3 C4 0.9(12) . . . . ?
C7 C6 C8 O3 -168.9(6) . . . . ?
C7 C6 C8 O4 10.9(10) . . . . ?
C8 C6 C7 C2 174.9(6) . . . . ?
C9 N1 C13 C12 1.4(10) . . . . ?
C9 N1 C13 C14 -179.5(6) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C10 C11 C12 C13 1.8(10) . . . . ?
C11 C12 C13 N1 -1.7(10) . . . . ?
C11 C12 C13 C14 179.2(6) . . . . ?
C12 C13 C14 N2 177.6(6) . . . . ?
C12 C13 C14 C15 -3.6(10) . . . . ?
C13 N1 C9 C10 -1.3(10) . . . . ?
C13 C14 C15 C16 179.8(6) . . . . ?
C14 N2 C18 C17 -0.1(9) . . . . ?
C14 N2 C18 C19 -179.3(5) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C14 C15 C16 C24 -179.4(6) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C15 C16 C24 C25 23.2(10) . . . . ?
C15 C16 C24 C29 -156.8(7) . . . . ?
C16 C17 C18 N2 -0.5(10) . . . . ?
C16 C17 C18 C19 178.6(6) . . . . ?
C16 C24 C25 C26 179.3(9) . . . . ?
C16 C24 C29 C28 179.3(8) . . . . ?
C17 C16 C24 C25 -157.1(7) . . . . ?
C17 C16 C24 C29 22.9(10) . . . . ?
C17 C18 C19 N3 178.9(6) . . . . ?
C17 C18 C19 C20 0.1(10) . . . . ?
C18 N2 C14 C13 179.9(5) . . . . ?
C18 N2 C14 C15 1.1(9) . . . . ?
C18 C19 C20 C21 179.3(6) . . . . ?
C19 N3 C23 C22 0.0(11) . . . . ?
C19 C20 C21 C22 -1.6(11) . . . . ?
C20 C21 C22 C23 1.8(11) . . . . ?
C21 C22 C23 N3 -1.0(12) . . . . ?
C23 N3 C19 C18 -178.6(6) . . . . ?
C23 N3 C19 C20 0.2(10) . . . . ?
C24 C16 C17 C18 -179.6(6) . . . . ?
C24 C25 C26 C27 1.2(16) . . . . ?
C25 C24 C29 C28 -0.6(13) . . . . ?
C25 C26 C27 N4 -179.4(10) . . . . ?
C25 C26 C27 C28 -0.2(16) . . . . ?
C26 C27 C28 C29 -1.1(15) . . . . ?
C27 N4 N5 C31 -176.6(12) . . . . ?
C27 N4 C30 N6 177.2(13) . . . . ?
C27 C28 C29 C24 1.6(14) . . . . ?
C29 C24 C25 C26 -0.8(14) . . . . ?
C30 N4 N5 C31 0.7(17) . . . . ?
C30 N4 C27 C26 166.5(13) . . . . ?
C30 N4 C27 C28 -13(2) . . . . ?
C30 N6 C31 N5 2(2) . . . . ?
C31 N6 C30 N4 -1.2(18) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.788(4)
2 0.212(4)
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 -0.925 0.000 0.000 186.0 56.3 '6 H2O'
