# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JOU_44
_audit_block_doi                 10.5517/ccdc.csd.cc26zmqk
_database_code_depnum_ccdc_archive 'CCDC 2055229'
loop_
_audit_author_name
_audit_author_address
'Yu-Hui Luo'
;Jiangsu Ocean University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_JOU_44              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Very weak diffraction intensities at high angel results in this Alert. 
;
_vrf_PLAT029_JOU_44              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.869 Why?
RESPONSE: This Alert is attributed to weak diffraction intensities at high angel.
;
# Added during the CSD deposition process: Monday 11 January 2021 01:02 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16.25 H15.75 N1.25 O6 Zn'
_chemical_formula_weight         389.92

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      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z'

_cell_length_a                   25.411(12)
_cell_length_b                   16.573(8)
_cell_length_c                   16.573
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6980(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3034
_cell_measurement_theta_min      2.362
_cell_measurement_theta_max      18.212

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.742
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  w/scan
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18506
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.229
_diffrn_reflns_theta_max         20.691
_diffrn_reflns_theta_full        20.691
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.869
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 0.869
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.869
_reflns_number_total             3275
_reflns_number_gt                1751
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0101(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3275
_refine_ls_number_parameters     200
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2033
_refine_ls_wR_factor_gt          0.1934
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.65108(4) 0.29096(7) 1.000000 0.0517(5) Uani 1 2 d S T P . .
Zn2 Zn 0.52791(4) 0.21450(8) 1.000000 0.0573(5) Uani 1 2 d S T P . .
C1 C 0.3806(4) 0.1078(6) 1.000000 0.056(3) Uani 1 2 d S T P . .
C2 C 0.3278(4) 0.1286(7) 1.000000 0.063(3) Uani 1 2 d S T P . .
H2 H 0.319110 0.183092 1.000000 0.075 Uiso 1 2 calc R U P . .
C3 C 0.2868(4) 0.0718(8) 1.000000 0.067(4) Uani 1 2 d S T P . .
C4 C 0.3006(4) -0.0087(7) 1.000000 0.061(3) Uani 1 2 d S T P . .
H4 H 0.274341 -0.047890 1.000000 0.073 Uiso 1 2 calc R U P . .
C5 C 0.3543(4) -0.0327(7) 1.000000 0.060(3) Uani 1 2 d S T P . .
C6 C 0.3927(4) 0.0289(7) 1.000000 0.058(3) Uani 1 2 d S T P . .
H6 H 0.427988 0.014107 1.000000 0.069 Uiso 1 2 calc R U P . .
C7 C 0.4241(5) 0.1686(7) 1.000000 0.073(4) Uani 1 2 d S T P . .
C8 C 0.2319(4) 0.0968(8) 1.000000 0.059(3) Uani 1 2 d S T P . .
C9 C 0.3705(4) -0.1201(7) 1.000000 0.059(3) Uani 1 2 d S T P . .
C10 C 0.5717(4) 0.3140(6) 0.8746(6) 0.086(3) Uani 1 1 d . . . . .
C11 C 0.5592(4) 0.3553(7) 0.7940(6) 0.092(3) Uani 1 1 d . . . . .
C12 C 0.5064(5) 0.3557(8) 0.7672(8) 0.129(4) Uani 1 1 d . U . . .
H12 H 0.480128 0.331723 0.798091 0.155 Uiso 1 1 calc R U . . .
C13 C 0.4942(5) 0.3922(7) 0.6949(7) 0.116(4) Uani 1 1 d . U . . .
H13 H 0.459632 0.391143 0.676724 0.139 Uiso 1 1 calc R U . . .
C14 C 0.5311(4) 0.4294(7) 0.6497(6) 0.092(3) Uani 1 1 d . . . . .
C15 C 0.5789(6) 0.4247(8) 0.6747(7) 0.124(4) Uani 1 1 d . . . . .
H15 H 0.604551 0.445227 0.640409 0.149 Uiso 1 1 calc R U . . .
C16 C 0.5968(4) 0.3916(6) 0.7487(7) 0.107(4) Uani 1 1 d . . . . .
H16 H 0.631805 0.394551 0.764972 0.128 Uiso 1 1 calc R U . . .
C17 C 0.5156(4) 0.4664(6) 0.5732(6) 0.083(3) Uani 1 1 d . . . . .
C18 C 0.5326(6) 0.4364(9) 0.500000 0.097(5) Uani 1 2 d S T P . .
H18 H 0.556510 0.393978 0.500000 0.116 Uiso 1 2 calc R U P . .
O1 O 0.4688(3) 0.1440(5) 1.000000 0.094(3) Uani 1 2 d S T P . .
O2 O 0.4116(4) 0.2429(7) 1.000000 0.126(4) Uani 1 2 d S TU P . .
O3 O 0.2230(3) 0.1734(5) 1.000000 0.070(2) Uani 1 2 d S T P . .
O4 O 0.1967(3) 0.0461(6) 1.000000 0.104(3) Uani 1 2 d S T P . .
O5 O 0.3360(3) -0.1725(4) 1.000000 0.065(2) Uani 1 2 d S T P . .
O6 O 0.4170(3) -0.1343(5) 1.000000 0.091(3) Uani 1 2 d S TU P . .
O7 O 0.5331(3) 0.2790(5) 0.9065(4) 0.111(2) Uani 1 1 d . U . . .
O8 O 0.6164(2) 0.3226(4) 0.9014(3) 0.0799(19) 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 O3 1.921(7) 3_557 ?
Zn1 O8 1.930(6) 6_557 ?
Zn1 O8 1.930(6) . ?
Zn1 O5 1.991(7) 5_657 ?
Zn2 O7 1.887(7) 6_557 ?
Zn2 O7 1.887(7) . ?
Zn2 O1 1.903(8) . ?
Zn2 O6 1.930(9) 5_657 ?
C1 C6 1.344(13) . ?
C1 C2 1.384(14) . ?
C1 C7 1.496(15) . ?
C2 C3 1.404(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(15) . ?
C3 C8 1.456(15) . ?
C4 C5 1.422(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(14) . ?
C5 C9 1.505(15) . ?
C6 H6 0.9300 . ?
C7 O1 1.206(13) . ?
C7 O2 1.272(14) . ?
C8 O4 1.227(13) . ?
C8 O3 1.290(12) . ?
C9 O5 1.235(12) . ?
C9 O6 1.206(11) . ?
C10 O8 1.227(10) . ?
C10 O7 1.257(10) . ?
C10 C11 1.534(13) . ?
C11 C16 1.355(12) . ?
C11 C12 1.415(13) . ?
C12 C13 1.377(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.349(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.285(13) . ?
C14 C17 1.461(13) . ?
C15 C16 1.420(13) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C17 1.367(17) 2_665 ?
C17 C18 1.381(11) . ?
C18 H18 0.9300 . ?

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
O3 Zn1 O8 110.6(2) 3_557 6_557 ?
O3 Zn1 O8 110.6(2) 3_557 . ?
O8 Zn1 O8 115.7(4) 6_557 . ?
O3 Zn1 O5 98.4(3) 3_557 5_657 ?
O8 Zn1 O5 110.1(2) 6_557 5_657 ?
O8 Zn1 O5 110.1(2) . 5_657 ?
O7 Zn2 O7 110.4(5) 6_557 . ?
O7 Zn2 O1 113.7(2) 6_557 . ?
O7 Zn2 O1 113.7(2) . . ?
O7 Zn2 O6 109.8(3) 6_557 5_657 ?
O7 Zn2 O6 109.8(3) . 5_657 ?
O1 Zn2 O6 98.6(4) . 5_657 ?
C6 C1 C2 117.7(10) . . ?
C6 C1 C7 119.1(10) . . ?
C2 C1 C7 123.2(11) . . ?
C1 C2 C3 123.5(11) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C4 C3 C2 117.4(10) . . ?
C4 C3 C8 121.2(11) . . ?
C2 C3 C8 121.5(11) . . ?
C3 C4 C5 120.9(11) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 117.5(11) . . ?
C4 C5 C9 122.0(10) . . ?
C6 C5 C9 120.5(10) . . ?
C1 C6 C5 123.1(10) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
O1 C7 O2 124.2(12) . . ?
O1 C7 C1 117.9(11) . . ?
O2 C7 C1 117.9(12) . . ?
O4 C8 O3 123.2(10) . . ?
O4 C8 C3 120.3(11) . . ?
O3 C8 C3 116.5(11) . . ?
O5 C9 O6 123.9(11) . . ?
O5 C9 C5 118.9(9) . . ?
O6 C9 C5 117.2(11) . . ?
O8 C10 O7 128.6(9) . . ?
O8 C10 C11 117.1(9) . . ?
O7 C10 C11 114.3(9) . . ?
C16 C11 C12 119.6(10) . . ?
C16 C11 C10 122.3(10) . . ?
C12 C11 C10 118.1(10) . . ?
C13 C12 C11 119.2(11) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 122.0(11) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 116.6(11) . . ?
C15 C14 C17 124.0(11) . . ?
C13 C14 C17 119.1(10) . . ?
C14 C15 C16 127.3(11) . . ?
C14 C15 H15 116.3 . . ?
C16 C15 H15 116.3 . . ?
C11 C16 C15 115.0(10) . . ?
C11 C16 H16 122.5 . . ?
C15 C16 H16 122.5 . . ?
C17 C17 C18 118.3(7) 2_665 . ?
C17 C17 C14 119.9(6) 2_665 . ?
C18 C17 C14 121.8(9) . . ?
C17 C18 C17 123.1(13) 6_556 . ?
C17 C18 H18 118.5 6_556 . ?
C17 C18 H18 118.5 . . ?
C7 O1 Zn2 122.4(8) . . ?
C8 O3 Zn1 117.9(7) . 3_457 ?
C9 O5 Zn1 125.2(7) . 5_657 ?
C9 O6 Zn2 147.8(9) . 5_657 ?
C10 O7 Zn2 131.4(6) . . ?
C10 O8 Zn1 134.3(6) . . ?

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
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 180.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C8 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C8 C3 C4 C5 180.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C9 180.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 180.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C9 C5 C6 C1 180.0 . . . . ?
C6 C1 C7 O1 0.0 . . . . ?
C2 C1 C7 O1 180.0 . . . . ?
C6 C1 C7 O2 180.0 . . . . ?
C2 C1 C7 O2 0.0 . . . . ?
C4 C3 C8 O4 0.0 . . . . ?
C2 C3 C8 O4 180.0 . . . . ?
C4 C3 C8 O3 180.0 . . . . ?
C2 C3 C8 O3 0.0 . . . . ?
C4 C5 C9 O5 0.0 . . . . ?
C6 C5 C9 O5 180.0 . . . . ?
C4 C5 C9 O6 180.0 . . . . ?
C6 C5 C9 O6 0.0 . . . . ?
O8 C10 C11 C16 7.8(16) . . . . ?
O7 C10 C11 C16 -175.8(11) . . . . ?
O8 C10 C11 C12 -171.5(10) . . . . ?
O7 C10 C11 C12 5.0(15) . . . . ?
C16 C11 C12 C13 0.9(18) . . . . ?
C10 C11 C12 C13 -179.8(11) . . . . ?
C11 C12 C13 C14 -1.8(19) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C12 C13 C14 C17 179.6(11) . . . . ?
C13 C14 C15 C16 -7(2) . . . . ?
C17 C14 C15 C16 178.3(12) . . . . ?
C12 C11 C16 C15 -2.6(17) . . . . ?
C10 C11 C16 C15 178.2(11) . . . . ?
C14 C15 C16 C11 6(2) . . . . ?
C15 C14 C17 C17 -116.4(15) . . . 2_665 ?
C13 C14 C17 C17 68.9(18) . . . 2_665 ?
C15 C14 C17 C18 62.3(18) . . . . ?
C13 C14 C17 C18 -112.5(14) . . . . ?
C17 C17 C18 C17 -6(3) 2_665 . . 6_556 ?
C14 C17 C18 C17 175.2(10) . . . 6_556 ?
O2 C7 O1 Zn2 0.0 . . . . ?
C1 C7 O1 Zn2 180.0 . . . . ?
O4 C8 O3 Zn1 0.0 . . . 3_457 ?
C3 C8 O3 Zn1 180.0 . . . 3_457 ?
O6 C9 O5 Zn1 0.0 . . . 5_657 ?
C5 C9 O5 Zn1 180.0 . . . 5_657 ?
O5 C9 O6 Zn2 0.0 . . . 5_657 ?
C5 C9 O6 Zn2 180.0 . . . 5_657 ?
O8 C10 O7 Zn2 -8.7(19) . . . . ?
C11 C10 O7 Zn2 175.4(7) . . . . ?
O7 Zn2 O7 C10 73.3(11) 6_557 . . . ?
O1 Zn2 O7 C10 -157.4(10) . . . . ?
O6 Zn2 O7 C10 -48.0(11) 5_657 . . . ?
O7 C10 O8 Zn1 -0.4(18) . . . . ?
C11 C10 O8 Zn1 175.4(6) . . . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.115



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JOU_45
_audit_block_doi                 10.5517/ccdc.csd.cc26zmrl
_database_code_depnum_ccdc_archive 'CCDC 2055230'
loop_
_audit_author_name
_audit_author_address
'Yu-Hui Luo'
;Jiangsu Ocean University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_JOU_45              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This Alert is attributed to weak diffraction intensities at high angel.
;
# Added during the CSD deposition process: Monday 11 January 2021 01:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 N3.50 O9.50 Zn'
_chemical_formula_weight         614.95

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      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z'

_cell_length_a                   17.693(3)
_cell_length_b                   33.688(7)
_cell_length_c                   16.248(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9684(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1326
_cell_measurement_theta_min      2.418
_cell_measurement_theta_max      18.249

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_F_000             2580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  w/scan
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24512
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_av_R_equivalents  0.1676
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.209
_diffrn_reflns_theta_max         18.429
_diffrn_reflns_theta_full        18.429
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3741
_reflns_number_gt                2156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+16.0520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0126(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3741
_refine_ls_number_parameters     278
_refine_ls_number_restraints     556
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.1094
_refine_ls_wR_factor_ref         0.3234
_refine_ls_wR_factor_gt          0.2837
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.72109(10) 0.39052(6) 0.500000 0.0777(11) Uani 1 2 d S T P . .
Zn2 Zn 0.79646(10) 0.48322(6) 0.500000 0.0763(11) Uani 1 2 d S T P . .
C1 C 0.6991(8) 0.4522(6) 0.6277(10) 0.095(5) Uani 1 1 d . . . . .
C2 C 0.6566(8) 0.4613(4) 0.7031(10) 0.084(4) Uani 1 1 d . . . . .
C3A C 0.6803(16) 0.4916(10) 0.7521(18) 0.099(4) Uani 0.5 1 d . U P A 1
H3A H 0.724123 0.505295 0.738006 0.118 Uiso 0.5 1 calc R U P A 1
C4A C 0.6404(16) 0.5031(9) 0.8241(18) 0.100(4) Uani 0.5 1 d . U P A 1
H4A H 0.657207 0.524673 0.854629 0.120 Uiso 0.5 1 calc R U P A 1
C6A C 0.5935(15) 0.4396(9) 0.8277(18) 0.098(4) Uani 0.5 1 d . U P A 1
H6A H 0.578081 0.418916 0.861701 0.118 Uiso 0.5 1 calc R U P A 1
C7A C 0.6325(15) 0.4318(9) 0.7574(18) 0.098(4) Uani 0.5 1 d . U P A 1
H7A H 0.643658 0.405535 0.744856 0.117 Uiso 0.5 1 calc R U P A 1
C3B C 0.6353(16) 0.5009(10) 0.7243(18) 0.098(4) Uani 0.5 1 d . U P A 2
H3B H 0.652169 0.521256 0.690240 0.118 Uiso 0.5 1 calc R U P A 2
C4B C 0.5947(16) 0.5107(9) 0.7865(19) 0.098(4) Uani 0.5 1 d . U P A 2
H4B H 0.577228 0.536688 0.791062 0.118 Uiso 0.5 1 calc R U P A 2
C6B C 0.5530(16) 0.4527(9) 0.7952(18) 0.099(4) Uani 0.5 1 d . U P A 2
H6B H 0.509312 0.438622 0.808162 0.119 Uiso 0.5 1 calc R U P A 2
C7B C 0.5900(16) 0.4424(9) 0.7228(18) 0.099(4) Uani 0.5 1 d . U P A 2
H7B H 0.570059 0.423043 0.688189 0.119 Uiso 0.5 1 calc R U P A 2
C5 C 0.5754(8) 0.4821(4) 0.8499(10) 0.099(5) Uani 1 1 d . . . . .
C8 C 0.5334(7) 0.4912(4) 0.9289(9) 0.085(4) Uani 1 1 d . . . . .
C9 C 0.5653(12) 0.4810(6) 1.000000 0.106(7) Uani 1 2 d S T P . .
H9 H 0.610154 0.466638 0.999999 0.127 Uiso 1 2 calc R U P . .
C10 C 0.8789(11) 0.4034(7) 0.500000 0.096(7) Uani 1 2 d S T P . .
C11 C 1.1514(13) 0.4386(7) 0.500000 0.108(7) Uani 1 2 d S TU P . .
C12 C 1.1290(8) 0.1765(4) 0.500000 0.133(4) Uani 1 2 d DS TU P . .
C13 C 0.9612(11) 0.3916(5) 0.500000 0.111(3) Uani 1 2 d S TU P . .
C14 C 1.0163(10) 0.4202(5) 0.500000 0.109(3) Uani 1 2 d S TU P . .
H14 H 1.003556 0.446943 0.500000 0.131 Uiso 1 2 calc R U P . .
C15 C 1.0922(11) 0.4084(5) 0.500000 0.113(3) Uani 1 2 d S TU P . .
C16 C 1.1097(11) 0.3689(5) 0.500000 0.116(3) Uani 1 2 d S TU P B .
H16 H 1.160155 0.361261 0.500000 0.139 Uiso 1 2 calc R U P . .
C17 C 1.0531(11) 0.3394(5) 0.500000 0.117(3) Uani 1 2 d S TU P . .
C18 C 0.9773(11) 0.3517(5) 0.500000 0.113(3) Uani 1 2 d S TU P B .
H18 H 0.938441 0.333119 0.500000 0.136 Uiso 1 2 calc R U P . .
C19 C 1.0751(10) 0.2968(3) 0.5043(13) 0.119(3) Uani 0.5 1 d G U P B -1
C20 C 1.0284(8) 0.2706(4) 0.4622(11) 0.124(3) Uani 0.5 1 d G U P B -1
H20 H 0.985327 0.279904 0.435645 0.148 Uiso 0.5 1 calc R U P B -1
C21 C 1.0459(8) 0.2304(4) 0.4598(11) 0.126(3) Uani 0.5 1 d G U P B -1
H21 H 1.014687 0.212814 0.431609 0.152 Uiso 0.5 1 calc R U P B -1
C22 C 1.1103(9) 0.2164(3) 0.4995(13) 0.126(3) Uani 0.5 1 d DG U P B -1
C23 C 1.1570(7) 0.2426(5) 0.5416(11) 0.125(3) Uani 0.5 1 d G U P B -1
H23 H 1.200016 0.233275 0.568126 0.150 Uiso 0.5 1 calc R U P B -1
C24 C 1.1394(9) 0.2828(4) 0.5440(11) 0.124(3) Uani 0.5 1 d G U P B -1
H24 H 1.170657 0.300365 0.572162 0.148 Uiso 0.5 1 calc R U P B -1
O1 O 0.6919(6) 0.4195(3) 0.5962(7) 0.116(4) Uani 1 1 d . . . . .
O2 O 0.7376(7) 0.4794(3) 0.5961(7) 0.136(4) Uani 1 1 d . U . . .
O3 O 0.8288(7) 0.3799(4) 0.500000 0.100(5) Uani 1 2 d S T P . .
O4 O 0.8695(7) 0.4417(4) 0.500000 0.106(4) Uani 1 2 d S TU P . .
O5 O 1.1330(6) 0.4746(4) 0.500000 0.095(4) Uani 1 2 d S TU P . .
O6 O 1.2197(8) 0.4298(5) 0.500000 0.156(6) Uani 1 2 d S TU P . .
O7 O 1.1895(9) 0.1610(5) 0.500000 0.178(6) Uani 1 2 d DS TU P B .
O8 O 1.0832(12) 0.1485(4) 0.500000 0.258(8) Uani 1 2 d DS TU P B .


_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 O7 1.825(14) 3_456 ?
Zn1 O1 1.914(11) 6_556 ?
Zn1 O1 1.914(11) . ?
Zn1 O3 1.940(13) . ?
Zn2 O2 1.882(12) 6_556 ?
Zn2 O2 1.882(12) . ?
Zn2 O5 1.892(11) 5_766 ?
Zn2 O4 1.905(14) . ?
C1 O2 1.252(17) . ?
C1 O1 1.222(17) . ?
C1 C2 1.470(18) . ?
C2 C3A 1.36(3) . ?
C2 C7B 1.38(3) . ?
C2 C7A 1.40(3) . ?
C2 C3B 1.43(3) . ?
C3A C4A 1.42(3) . ?
C3A H3A 0.9300 . ?
C4A C5 1.41(3) . ?
C4A H4A 0.9300 . ?
C6A C7A 1.36(3) . ?
C6A C5 1.51(3) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C3B C4B 1.28(3) . ?
C3B H3B 0.9300 . ?
C4B C5 1.45(3) . ?
C4B H4B 0.9300 . ?
C6B C5 1.39(3) . ?
C6B C7B 1.39(3) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C5 C8 1.514(16) . ?
C8 C8 1.32(2) 2_665 ?
C8 C9 1.331(15) . ?
C9 H9 0.9300 . ?
C10 O3 1.19(2) . ?
C10 O4 1.30(2) . ?
C10 C13 1.51(3) . ?
C11 O6 1.25(2) . ?
C11 O5 1.26(2) . ?
C11 C15 1.46(3) . ?
C12 O7 1.189(9) . ?
C12 O8 1.245(10) . ?
C12 C22 1.385(9) . ?
C13 C18 1.37(2) . ?
C13 C14 1.37(2) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.37(2) . ?
C16 C17 1.41(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.40(2) . ?
C17 C19 1.49(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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
O7 Zn1 O1 113.7(4) 3_456 6_556 ?
O7 Zn1 O1 113.7(4) 3_456 . ?
O1 Zn1 O1 109.5(7) 6_556 . ?
O7 Zn1 O3 97.2(7) 3_456 . ?
O1 Zn1 O3 111.1(4) 6_556 . ?
O1 Zn1 O3 111.1(4) . . ?
O2 Zn2 O2 112.2(7) 6_556 . ?
O2 Zn2 O5 114.6(4) 6_556 5_766 ?
O2 Zn2 O5 114.6(4) . 5_766 ?
O2 Zn2 O4 108.9(4) 6_556 . ?
O2 Zn2 O4 108.9(4) . . ?
O5 Zn2 O4 96.0(5) 5_766 . ?
O2 C1 O1 123.1(16) . . ?
O2 C1 C2 117.8(17) . . ?
O1 C1 C2 119.0(16) . . ?
C3A C2 C1 119.2(18) . . ?
C7B C2 C1 122.3(17) . . ?
C3A C2 C7A 105(2) . . ?
C1 C2 C7A 122.3(18) . . ?
C7B C2 C3B 99(2) . . ?
C1 C2 C3B 122.1(18) . . ?
C2 C3A C4A 122(3) . . ?
C2 C3A H3A 118.9 . . ?
C4A C3A H3A 118.9 . . ?
C5 C4A C3A 121(3) . . ?
C5 C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C7A C6A C5 119(3) . . ?
C7A C6A H6A 120.3 . . ?
C5 C6A H6A 120.3 . . ?
C6A C7A C2 123(3) . . ?
C6A C7A H7A 118.3 . . ?
C2 C7A H7A 118.3 . . ?
C4B C3B C2 125(3) . . ?
C4B C3B H3B 117.3 . . ?
C2 C3B H3B 117.3 . . ?
C3B C4B C5 121(3) . . ?
C3B C4B H4B 119.4 . . ?
C5 C4B H4B 119.4 . . ?
C5 C6B C7B 126(3) . . ?
C5 C6B H6B 117.1 . . ?
C7B C6B H6B 117.1 . . ?
C2 C7B C6B 119(3) . . ?
C2 C7B H7B 120.5 . . ?
C6B C7B H7B 120.5 . . ?
C6B C5 C4B 95(2) . . ?
C6B C5 C8 123.2(17) . . ?
C4A C5 C8 123.3(17) . . ?
C4B C5 C8 125.5(17) . . ?
C4A C5 C6A 103.3(18) . . ?
C8 C5 C6A 120.0(17) . . ?
C8 C8 C9 119.6(10) 2_665 . ?
C8 C8 C5 122.0(7) 2_665 . ?
C9 C8 C5 118.3(13) . . ?
C8 C9 C8 120(2) 6_557 . ?
C8 C9 H9 119.8 6_557 . ?
C8 C9 H9 119.8 . . ?
O3 C10 O4 124.5(18) . . ?
O3 C10 C13 123(2) . . ?
O4 C10 C13 113(2) . . ?
O6 C11 O5 119(2) . . ?
O6 C11 C15 122(2) . . ?
O5 C11 C15 119(2) . . ?
O7 C12 O8 104.8(16) . . ?
O7 C12 C22 129.8(11) . . ?
O8 C12 C22 125.4(11) . . ?
C18 C13 C14 122.6(19) . . ?
C18 C13 C10 117.1(18) . . ?
C14 C13 C10 120.2(18) . . ?
C15 C14 C13 119.0(17) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.5(18) . . ?
C14 C15 C11 119.4(17) . . ?
C16 C15 C11 121.1(19) . . ?
C17 C16 C15 121.7(18) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 118.1(17) . . ?
C16 C17 C19 119.5(17) . . ?
C18 C17 C19 122.3(17) . . ?
C13 C18 C17 119.1(18) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C17 115.7(13) . . ?
C24 C19 C17 124.2(13) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C12 121.9(11) . . ?
C23 C22 C12 118.1(11) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C1 O1 Zn1 140.7(11) . . ?
C1 O2 Zn2 133.8(12) . . ?
C10 O3 Zn1 127.5(13) . . ?
C10 O4 Zn2 144.6(13) . . ?
C11 O5 Zn2 123.7(14) . 5_766 ?
C12 O7 Zn1 133.8(14) . 3_556 ?

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
O2 C1 C2 C3A -24(2) . . . . ?
O1 C1 C2 C3A 160.0(19) . . . . ?
O2 C1 C2 C7B 150.4(19) . . . . ?
O1 C1 C2 C7B -25(3) . . . . ?
O2 C1 C2 C7A -158.9(19) . . . . ?
O1 C1 C2 C7A 25(2) . . . . ?
O2 C1 C2 C3B 23(2) . . . . ?
O1 C1 C2 C3B -152.6(19) . . . . ?
C1 C2 C3A C4A 178(2) . . . . ?
C7A C2 C3A C4A -41(3) . . . . ?
C2 C3A C4A C5 3(4) . . . . ?
C5 C6A C7A C2 -1(4) . . . . ?
C3A C2 C7A C6A 40(3) . . . . ?
C1 C2 C7A C6A 180(2) . . . . ?
C7B C2 C3B C4B 39(3) . . . . ?
C1 C2 C3B C4B 176(2) . . . . ?
C2 C3B C4B C5 10(5) . . . . ?
C1 C2 C7B C6B -180(2) . . . . ?
C3B C2 C7B C6B -43(3) . . . . ?
C5 C6B C7B C2 3(4) . . . . ?
C7B C6B C5 C4B 43(3) . . . . ?
C7B C6B C5 C8 -179(2) . . . . ?
C3A C4A C5 C8 176(2) . . . . ?
C3A C4A C5 C6A 36(3) . . . . ?
C3B C4B C5 C6B -48(3) . . . . ?
C3B C4B C5 C8 175(2) . . . . ?
C7A C6A C5 C4A -37(3) . . . . ?
C7A C6A C5 C8 -179(2) . . . . ?
C6B C5 C8 C8 -71(3) . . . 2_665 ?
C4A C5 C8 C8 108(2) . . . 2_665 ?
C4B C5 C8 C8 55(3) . . . 2_665 ?
C6A C5 C8 C8 -118(2) . . . 2_665 ?
C6B C5 C8 C9 108(2) . . . . ?
C4A C5 C8 C9 -73(2) . . . . ?
C4B C5 C8 C9 -125(2) . . . . ?
C6A C5 C8 C9 61(2) . . . . ?
C8 C8 C9 C8 -6(4) 2_665 . . 6_557 ?
C5 C8 C9 C8 174.7(13) . . . 6_557 ?
O3 C10 C13 C18 0.0 . . . . ?
O4 C10 C13 C18 180.0 . . . . ?
O3 C10 C13 C14 180.0 . . . . ?
O4 C10 C13 C14 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C10 C13 C14 C15 180.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C11 180.0 . . . . ?
O6 C11 C15 C14 180.0 . . . . ?
O5 C11 C15 C14 0.0 . . . . ?
O6 C11 C15 C16 0.0 . . . . ?
O5 C11 C15 C16 180.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C11 C15 C16 C17 180.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C19 -176.9(9) . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C10 C13 C18 C17 180.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C19 C17 C18 C13 176.8(10) . . . . ?
C16 C17 C19 C20 -146.8(7) . . . . ?
C18 C17 C19 C20 36.4(13) . . . . ?
C16 C17 C19 C24 30.5(15) . . . . ?
C18 C17 C19 C24 -146.3(8) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C17 C19 C20 C21 177.4(17) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C12 178.7(17) . . . . ?
O7 C12 C22 C21 146.9(7) . . . . ?
O8 C12 C22 C21 -32.6(16) . . . . ?
O7 C12 C22 C23 -34.5(16) . . . . ?
O8 C12 C22 C23 146.1(6) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C12 C22 C23 C24 -178.7(16) . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C17 C19 C24 C23 -177.1(18) . . . . ?
O2 C1 O1 Zn1 -2(3) . . . . ?
C2 C1 O1 Zn1 173.6(10) . . . . ?
O1 C1 O2 Zn2 -1(3) . . . . ?
C2 C1 O2 Zn2 -176.7(10) . . . . ?
O2 Zn2 O2 C1 65.9(18) 6_556 . . . ?
O5 Zn2 O2 C1 -161.1(14) 5_766 . . . ?
O4 Zn2 O2 C1 -54.9(16) . . . . ?
O4 C10 O3 Zn1 0.0 . . . . ?
C13 C10 O3 Zn1 180.0 . . . . ?
O3 C10 O4 Zn2 0.0 . . . . ?
C13 C10 O4 Zn2 180.0 . . . . ?
O6 C11 O5 Zn2 0.0 . . . 5_766 ?
C15 C11 O5 Zn2 180.0 . . . 5_766 ?
O8 C12 O7 Zn1 0.0 . . . 3_556 ?
C22 C12 O7 Zn1 -179.5(11) . . . 3_556 ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.127



