data_nzzh-zn4-100k

_audit_update_record             
;
2021-07-20 deposited with the CCDC.
2021-07-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_nzzh-zn4-100k                
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PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check   
RESPONSE: This is expected in this porous MOF. 
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_vrf_PLAT043_nzzh-zn4-100k                 
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PROBLEM: Calculated and Reported Mol. Weight Differ by ..      72.02 Check  
RESPONSE: This alert occurs because of a severe disorder of solvent molecules. The total number of solvent molecules was established by elemental analyses. 
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_vrf_PLAT044_nzzh-zn4-100k                 
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PROBLEM: Calculated and Reported Density Dx  Differ by ..     0.0519 Check
RESPONSE: The structure contains severely large voids filled with disordered solvent. 
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_vrf_PLAT049_nzzh-zn4-100k                 
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PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.7799 Check 
RESPONSE: This is expected as the framework is highly porous and therefore has low density.
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_vrf_PLAT084_nzzh-zn4-100k               
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PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report 
RESPONSE: We made several attempts to obtain better quality data set for this compound however, due to solvent disorder and the bad quality of the crystals the weighted R factor value could not be lowered. Anyway, there is no doubt about the metal-ligand network structure. 
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_vrf_PLAT097_nzzh-zn4-100k                 
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PROBLEM: Large Reported Max.  (Positive) Residual Density       4.21 eA-3
RESPONSE: We believe the pore contents to contain further highly disorder water and potassium species and so some residual density is to be expected. 
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_vrf_PLAT213_nzzh-zn4-100k                 
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PROBLEM: Atom Zn2             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Though we tried our best, the final data is not high quality due to the high porosity. Thus, the diffraction of the crystal is still weak.
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_vrf_PLAT260_nzzh-zn4-100k                 
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PROBLEM: Large Average Ueq of Residue Including      O00R      0.664 Check 
RESPONSE: The structure contains severely large voids filled with disordered solvent. 
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_vrf_PLAT306_nzzh-zn4-100k                 
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PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O00R Check 
RESPONSE: The hydrogen atoms of the water molecules could not be directly located from the difference Fourier maps because of the presence of too many heavy atoms in the structures. 
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# Added during the CSD deposition process: Wednesday July 21 2021 18:56 PM
# end Validation Reply Form

_audit_creation_date               2021-06-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety           'C48 H28 N4 O10 Zn3'
_chemical_formula_sum              'C48 H28 N4 O10 Zn3'
_chemical_formula_weight           1016.85
_chemical_melting_point            ?
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'
 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system        'monoclinic'
_space_group_IT_number             12
_space_group_name_H-M_alt          'I 1 2/m 1'
_space_group_name_Hall             '-I 2y'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, y, -z'
 3 'x+1/2, y+1/2, z+1/2'
 4 '-x+1/2, y+1/2, -z+1/2'
 5 '-x, -y, -z'
 6 'x, -y, z'
 7 '-x+1/2, -y+1/2, -z+1/2'
 8 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                     9.6217(3)
_cell_length_b                     23.6035(4)
_cell_length_c                     20.5363(4)
_cell_angle_alpha                  90.00
_cell_angle_beta                   96.177(2)
_cell_angle_gamma                  90.00
_cell_volume                       4636.83(19)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      15143
_cell_measurement_temperature      99.9(6)
_cell_measurement_theta_max        27.4520
_cell_measurement_theta_min        1.7260
_exptl_absorpt_coefficient_mu      0.800
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.50921
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              purple
_exptl_crystal_density_diffrn      0.728
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         block
_exptl_crystal_F_000               1028
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.03
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents    0.0515
_diffrn_reflns_av_unetI/netI       0.0276
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         29
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              34127
_diffrn_reflns_theta_full          26.00
_diffrn_reflns_theta_max           26.00
_diffrn_reflns_theta_min           1.73
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.9(6)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -9.00  55.00   0.50    1.91    --   10.36 -99.00-180.00  128
  2  ω    -35.00  -9.00   0.50    1.91    --   10.36 -86.00-100.00   52
  3  ω      8.00  34.00   0.50    1.91    --   10.36 -86.00-100.00   52
  4  ω    -23.00   3.00   0.50    1.91    --  -11.46  19.00-120.00   52
  5  ω      5.00  65.00   0.50    1.91    --  -11.46  19.00-120.00  120
  6  ω    -50.00  18.00   0.50    1.91    --  -11.46  86.00  17.00  136
  7  ω      5.00  32.00   0.50    1.91    --  -11.46 -99.00 120.00   54
  8  ω      0.00  34.00   0.50    1.91    --  -11.46 -99.00  90.00   68
  9  ω    -27.00   4.00   0.50    1.91    --   10.44  86.00  17.00   62
 10  ω    -13.00  13.00   0.50    1.91    --   10.44 -19.00  60.00   52
 11  ω      0.00  46.00   0.50    1.91    --   10.44 -99.00 120.00   92
 12  ω     16.00  56.00   0.50    1.91    --  -11.61  57.00 -90.00   80
 13  ω      2.00  28.00   0.50    1.91    --  -11.61 -99.00 -90.00   52
 14  ω    -10.00  31.00   0.50    1.91    --  -11.61 -99.00-180.00   82
 15  ω    -37.00  -6.00   0.50    1.91    --  -11.61  57.00 -90.00   62
 16  ω    -28.00  71.00   0.50    1.91    --  -11.61  19.00  30.00  198
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0552559000
_diffrn_orient_matrix_UB_12        -0.0199866000
_diffrn_orient_matrix_UB_13        0.0045068000
_diffrn_orient_matrix_UB_21        0.0420416000
_diffrn_orient_matrix_UB_22        0.0178158000
_diffrn_orient_matrix_UB_23        -0.0176291000
_diffrn_orient_matrix_UB_31        0.0260659000
_diffrn_orient_matrix_UB_32        0.0136587000
_diffrn_orient_matrix_UB_33        0.0295809000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%          ?
_diffrn_standards_interval_count   ?
_diffrn_standards_interval_time    ?
_diffrn_standards_number           ?
_reflns_number_gt                  4007
_reflns_number_total               4679
_reflns_odcompleteness_completeness  99.95
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       25.30
_reflns_threshold_expression       >2sigma(I)
_computing_cell_refinement         'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max           4.206
_refine_diff_density_min           -1.943
_refine_diff_density_rms           0.284
_refine_ls_extinction_coef         ?
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.871
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       179
_refine_ls_number_reflns           4679
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1510
_refine_ls_R_factor_gt             0.1408
_refine_ls_restrained_S_all        1.871
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3994
_refine_ls_wR_factor_ref           0.4104
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H5A(0.5) H5B(0.5)
3.a Rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C15(H15), C16(H16), C14(H14), C4(H4), C3(H3), C13(H13)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
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_symmetry_multiplicity
  _atom_site_calc_flag
  _atom_site_refinement_flags
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Zn1 Zn 0.64111(9) 0.5000 0.53624(4) 0.0346(5) Uani 1 2 d S . .
 Zn2 Zn 1.0000 0.5000 0.0000 0.1231(14) Uani 1 4 d S . .
 O4 O 0.6954(8) 0.5000 0.4431(3) 0.0613(18) Uani 1 2 d S . .
 O3 O 0.4803(8) 0.5000 0.3893(3) 0.067(2) Uani 1 2 d S . .
 O5 O 0.8219(8) 0.5000 0.5878(5) 0.078(2) Uani 1 2 d S . .
 H5A H 0.8810 0.4740 0.6438 0.118 Uiso 0.50 1 d PR . .
 H5B H 0.9485 0.5260 0.5845 0.118 Uiso 0.50 1 d PR . .
 O2 O 0.9382(7) 0.43883(19) 0.0615(3) 0.0652(15) Uani 1 1 d . . .
 O1 O 0.8954(7) 0.0849(2) -0.0268(3) 0.0732(17) Uani 1 1 d . . .
 C18 C 0.6136(10) 0.5000 0.3925(4) 0.042(2) Uani 1 2 d S . .
 C17 C 0.6749(10) 0.5000 0.3283(4) 0.0414(19) Uani 1 2 d S . .
 C12 C 0.7921(11) 0.5000 0.2096(5) 0.048(2) Uani 1 2 d S . .
 C1 C 1.0000 0.1093(3) 0.0000 0.047(2) Uani 1 2 d S . .
 C5 C 1.0000 0.2910(4) 0.0000 0.060(3) Uani 1 2 d S . .
 C6 C 1.0000 0.3534(4) 0.0000 0.054(2) Uani 1 2 d S . .
 C11 C 0.8523(10) 0.5000 0.1467(4) 0.048(2) Uani 1 2 d S . .
 C2 C 1.0000 0.1725(4) 0.0000 0.050(2) Uani 1 2 d S . .
 C7 C 0.9480(9) 0.3820(3) 0.0527(3) 0.0564(19) Uani 1 1 d . . .
 C10 C 0.8819(8) 0.4474(2) 0.1182(3) 0.0498(16) Uani 1 1 d . . .
 C8 C 0.8942(9) 0.3526(3) 0.1071(3) 0.063(2) Uani 1 1 d . . .
 H8 H 0.8903 0.3128 0.1135 0.076 Uiso 1 1 calc R . .
 C9 C 0.8509(10) 0.3931(3) 0.1469(4) 0.064(2) Uani 1 1 d . . .
 H9 H 0.8083 0.3872 0.1860 0.077 Uiso 1 1 calc R . .
 C15 C 0.8112(16) 0.5000 0.3269(6) 0.094(5) Uani 1 2 d S . .
 H15 H 0.8698 0.5000 0.3672 0.113 Uiso 1 2 calc SR . .
 C16 C 0.5901(15) 0.5000 0.2700(6) 0.099(5) Uani 1 2 d S . .
 H16 H 0.4914 0.5000 0.2702 0.119 Uiso 1 2 calc SR . .
 C14 C 0.8737(16) 0.5000 0.2679(6) 0.119(8) Uani 1 2 d S . .
 H14 H 0.9726 0.5000 0.2689 0.143 Uiso 1 2 calc SR . .
 C4 C 0.8901(12) 0.2609(4) -0.0319(6) 0.109(5) Uani 1 1 d . . .
 H4 H 0.8128 0.2803 -0.0545 0.131 Uiso 1 1 calc R . .
 C3 C 0.8934(12) 0.2015(3) -0.0307(6) 0.100(4) Uani 1 1 d . . .
 H3 H 0.8169 0.1812 -0.0526 0.121 Uiso 1 1 calc R . .
 C13 C 0.6478(15) 0.5000 0.2104(7) 0.113(7) Uani 1 2 d S . .
 H13 H 0.5883 0.5000 0.1704 0.136 Uiso 1 2 calc SR . .
 O00R O 0.263(4) 0.3967(19) 0.3096(10) 0.66(4) Uani 1 1 d . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 Zn1 2.9527(18) 5_666 ?
 Zn1 O4 2.036(7) . ?
 Zn1 O3 2.022(7) 5_666 ?
 Zn1 O5 1.937(8) . ?
 Zn1 O1 2.041(5) 4_655 ?
 Zn1 O1 2.041(5) 7_655 ?
 Zn2 O2 2.048(5) 6_565 ?
 Zn2 O2 2.048(5) . ?
 Zn2 O2 2.048(5) 2_755 ?
 Zn2 O2 2.048(5) 5_765 ?
 O4 C18 1.234(12) . ?
 O3 Zn1 2.022(7) 5_666 ?
 O3 C18 1.277(12) . ?
 O5 H5A 1.3727 . ?
 O5 H5B 1.3717 . ?
 O2 C7 1.359(8) . ?
 O2 C10 1.352(8) . ?
 O1 Zn1 2.041(5) 7_655 ?
 O1 C1 1.235(6) . ?
 C18 C17 1.503(12) . ?
 C17 C15 1.315(17) . ?
 C17 C16 1.374(16) . ?
 C12 C11 1.470(12) . ?
 C12 C14 1.360(17) . ?
 C12 C13 1.390(17) . ?
 C1 O1 1.235(6) 2_755 ?
 C1 C2 1.494(12) . ?
 C5 C6 1.473(12) . ?
 C5 C4 1.379(11) 2_755 ?
 C5 C4 1.379(11) . ?
 C6 C7 1.411(8) . ?
 C6 C7 1.411(8) 2_755 ?
 C11 C10 1.415(7) . ?
 C11 C10 1.415(7) 6_565 ?
 C2 C3 1.334(11) . ?
 C2 C3 1.334(11) 2_755 ?
 C7 C8 1.458(8) . ?
 C10 C9 1.454(8) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.352(10) . ?
 C9 H9 0.9500 . ?
 C15 H15 0.9500 . ?
 C15 C14 1.408(16) . ?
 C16 H16 0.9500 . ?
 C16 C13 1.396(16) . ?
 C14 H14 0.9500 . ?
 C4 H4 0.9500 . ?
 C4 C3 1.403(12) . ?
 C3 H3 0.9500 . ?
 C13 H13 0.9500 . ?

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
 O4 Zn1 Zn1 80.9(2) . 5_666 ?
 O4 Zn1 O1 88.28(18) . 7_655 ?
 O4 Zn1 O1 88.28(18) . 4_655 ?
 O3 Zn1 Zn1 78.8(2) 5_666 5_666 ?
 O3 Zn1 O4 159.7(3) 5_666 . ?
 O3 Zn1 O1 87.95(19) 5_666 4_655 ?
 O3 Zn1 O1 87.94(19) 5_666 7_655 ?
 O5 Zn1 Zn1 177.2(3) . 5_666 ?
 O5 Zn1 O4 101.9(4) . . ?
 O5 Zn1 O3 98.3(4) . 5_666 ?
 O5 Zn1 O1 100.78(18) . 4_655 ?
 O5 Zn1 O1 100.78(17) . 7_655 ?
 O1 Zn1 Zn1 79.21(18) 4_655 5_666 ?
 O1 Zn1 Zn1 79.21(18) 7_655 5_666 ?
 O1 Zn1 O1 158.4(4) 4_655 7_655 ?
 O2 Zn2 O2 90.3(3) 6_565 5_765 ?
 O2 Zn2 O2 89.7(3) 5_765 2_755 ?
 O2 Zn2 O2 180.0(3) 6_565 2_755 ?
 O2 Zn2 O2 89.7(3) 6_565 . ?
 O2 Zn2 O2 180.0(2) 5_765 . ?
 O2 Zn2 O2 90.3(3) . 2_755 ?
 C18 O4 Zn1 125.9(7) . . ?
 C18 O3 Zn1 128.2(7) . 5_666 ?
 Zn1 O5 H5A 136.4 . . ?
 Zn1 O5 H5B 136.4 . . ?
 H5A O5 H5B 87.2 . . ?
 C7 O2 Zn2 125.8(4) . . ?
 C10 O2 Zn2 126.6(4) . . ?
 C10 O2 C7 107.6(5) . . ?
 C1 O1 Zn1 128.5(5) . 7_655 ?
 O4 C18 O3 126.2(9) . . ?
 O4 C18 C17 117.7(9) . . ?
 O3 C18 C17 116.1(8) . . ?
 C15 C17 C18 120.4(9) . . ?
 C15 C17 C16 118.8(10) . . ?
 C16 C17 C18 120.9(9) . . ?
 C14 C12 C11 121.9(11) . . ?
 C14 C12 C13 118.1(11) . . ?
 C13 C12 C11 120.0(10) . . ?
 O1 C1 O1 124.7(8) . 2_755 ?
 O1 C1 C2 117.7(4) . . ?
 O1 C1 C2 117.7(4) 2_755 . ?
 C4 C5 C6 121.0(5) . . ?
 C4 C5 C6 121.0(5) 2_755 . ?
 C4 C5 C4 118.1(10) . 2_755 ?
 C7 C6 C5 118.5(4) . . ?
 C7 C6 C5 118.5(4) 2_755 . ?
 C7 C6 C7 122.9(8) 2_755 . ?
 C10 C11 C12 118.6(4) 6_565 . ?
 C10 C11 C12 118.6(4) . . ?
 C10 C11 C10 122.8(8) 6_565 . ?
 C3 C2 C1 120.8(5) . . ?
 C3 C2 C1 120.8(5) 2_755 . ?
 C3 C2 C3 118.3(10) 2_755 . ?
 O2 C7 C6 127.5(6) . . ?
 O2 C7 C8 109.4(5) . . ?
 C6 C7 C8 123.1(6) . . ?
 O2 C10 C11 127.2(6) . . ?
 O2 C10 C9 109.7(5) . . ?
 C11 C10 C9 123.2(6) . . ?
 C7 C8 H8 126.7 . . ?
 C9 C8 C7 106.6(6) . . ?
 C9 C8 H8 126.7 . . ?
 C10 C9 H9 126.6 . . ?
 C8 C9 C10 106.8(6) . . ?
 C8 C9 H9 126.6 . . ?
 C17 C15 H15 118.7 . . ?
 C17 C15 C14 122.5(13) . . ?
 C14 C15 H15 118.7 . . ?
 C17 C16 H16 119.7 . . ?
 C13 C16 C17 120.5(12) . . ?
 C13 C16 H16 119.7 . . ?
 C12 C14 C15 119.9(14) . . ?
 C12 C14 H14 120.1 . . ?
 C15 C14 H14 120.1 . . ?
 C5 C4 H4 120.3 . . ?
 C5 C4 C3 119.4(10) . . ?
 C3 C4 H4 120.3 . . ?
 C2 C3 C4 122.4(9) . . ?
 C2 C3 H3 118.8 . . ?
 C4 C3 H3 118.8 . . ?
 C12 C13 H13 119.9 . . ?
 C16 C13 C12 120.2(13) . . ?
 C16 C13 H13 119.9 . . ?

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 Zn1 O4 C18 0.000(2) 5_666 . . . ?
 Zn1 O4 C18 O3 0.000(3) . . . . ?
 Zn1 O4 C18 C17 180.000(2) . . . . ?
 Zn1 O3 C18 O4 0.000(3) 5_666 . . . ?
 Zn1 O3 C18 C17 180.000(2) 5_666 . . . ?
 Zn1 O1 C1 O1 0.0(3) 7_655 . . 2_755 ?
 Zn1 O1 C1 C2 180.0(3) 7_655 . . . ?
 Zn2 O2 C7 C6 -1.0(12) . . . . ?
 Zn2 O2 C7 C8 179.5(5) . . . . ?
 Zn2 O2 C10 C11 0.8(12) . . . . ?
 Zn2 O2 C10 C9 179.3(6) . . . . ?
 O4 C18 C17 C15 0.000(4) . . . . ?
 O4 C18 C17 C16 180.000(3) . . . . ?
 O3 Zn1 O4 C18 0.000(4) 5_666 . . . ?
 O3 C18 C17 C15 180.000(3) . . . . ?
 O3 C18 C17 C16 0.000(3) . . . . ?
 O5 Zn1 O4 C18 180.000(2) . . . . ?
 O2 Zn2 O2 C7 11(100) 5_765 . . . ?
 O2 Zn2 O2 C7 0.4(5) 2_755 . . . ?
 O2 Zn2 O2 C7 -179.6(5) 6_565 . . . ?
 O2 Zn2 O2 C10 -0.4(8) 6_565 . . . ?
 O2 Zn2 O2 C10 -170(100) 5_765 . . . ?
 O2 Zn2 O2 C10 179.6(8) 2_755 . . . ?
 O2 C7 C8 C9 1.1(10) . . . . ?
 O2 C10 C9 C8 2.0(10) . . . . ?
 O1 Zn1 O4 C18 -79.35(18) 4_655 . . . ?
 O1 Zn1 O4 C18 79.35(18) 7_655 . . . ?
 O1 C1 C2 C3 -3.2(8) 2_755 . . 2_755 ?
 O1 C1 C2 C3 -3.2(8) . . . . ?
 O1 C1 C2 C3 176.8(8) . . . 2_755 ?
 O1 C1 C2 C3 176.8(8) 2_755 . . . ?
 C18 C17 C15 C14 180.000(3) . . . . ?
 C18 C17 C16 C13 180.000(2) . . . . ?
 C17 C15 C14 C12 0.000(3) . . . . ?
 C17 C16 C13 C12 0.000(3) . . . . ?
 C12 C11 C10 O2 -179.3(8) . . . . ?
 C12 C11 C10 C9 2.4(14) . . . . ?
 C1 C2 C3 C4 -179.8(10) . . . . ?
 C5 C6 C7 O2 -179.5(7) . . . . ?
 C5 C6 C7 C8 -0.1(9) . . . . ?
 C5 C4 C3 C2 -0.4(19) . . . . ?
 C6 C5 C4 C3 -179.8(9) . . . . ?
 C6 C7 C8 C9 -178.5(8) . . . . ?
 C11 C12 C14 C15 180.000(2) . . . . ?
 C11 C12 C13 C16 180.000(2) . . . . ?
 C11 C10 C9 C8 -179.4(8) . . . . ?
 C7 O2 C10 C11 -179.8(9) . . . . ?
 C7 O2 C10 C9 -1.4(9) . . . . ?
 C7 C6 C7 O2 0.5(7) 2_755 . . . ?
 C7 C6 C7 C8 179.9(9) 2_755 . . . ?
 C7 C8 C9 C10 -1.8(10) . . . . ?
 C10 O2 C7 C6 179.7(7) . . . . ?
 C10 O2 C7 C8 0.2(9) . . . . ?
 C10 C11 C10 O2 -1.2(17) 6_565 . . . ?
 C10 C11 C10 C9 -179.5(7) 6_565 . . . ?
 C15 C17 C16 C13 0.000(3) . . . . ?
 C16 C17 C15 C14 0.000(4) . . . . ?
 C14 C12 C11 C10 89.1(8) . . . . ?
 C14 C12 C11 C10 -89.1(8) . . . 6_565 ?
 C14 C12 C13 C16 0.000(2) . . . . ?
 C4 C5 C6 C7 93.6(7) . . . . ?
 C4 C5 C6 C7 -86.4(7) . . . 2_755 ?
 C4 C5 C6 C7 93.6(7) 2_755 . . 2_755 ?
 C4 C5 C6 C7 -86.4(7) 2_755 . . . ?
 C4 C5 C4 C3 0.2(9) 2_755 . . . ?
 C3 C2 C3 C4 0.2(10) 2_755 . . . ?
 C13 C12 C11 C10 90.9(8) . . . 6_565 ?
 C13 C12 C11 C10 -90.9(8) . . . . ?
 C13 C12 C14 C15 0.000(2) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.543
_oxdiff_exptl_absorpt_empirical_full_min  0.699
