# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1936845'
loop_
_audit_author_name
_audit_author_address
'Hong Jiang'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C372 H264 O164 Zn28)'
_chemical_formula_sum            'C93 H66 O41 Zn7'
_chemical_formula_weight         2297.00
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           207
_space_group_name_H-M_alt        'P 4 3 2'
_space_group_name_Hall           'P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'

_cell_length_a                   30.3978(2)
_cell_length_b                   30.3978(2)
_cell_length_c                   30.3978(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28088.4(6)
_cell_formula_units_Z            4.00008
_cell_measurement_reflns_used    6165
_cell_measurement_temperature    123
_cell_measurement_theta_max      34.82
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.543
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31894
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         56.371
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.801
_reflns_number_gt                2035
_reflns_number_total             5360
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      0.996
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2718
_refine_ls_wR_factor_ref         0.3426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-C10
 1.36 with sigma of 0.02
 O5-C9
 2.4 with sigma of 0.02
 O5-C11
 2.4 with sigma of 0.02
 C15-C13
 1.52 with sigma of 0.02
 C15-C14
 2.53 with sigma of 0.02
 C15-C12
 2.53 with sigma of 0.02
 C16-C12
 1.52 with sigma of 0.02
 C16-C11
 2.53 with sigma of 0.02
 C16-C13
 2.53 with sigma of 0.02
3. Restrained planarity
 C16, C12, C15, C13, C14, C9, C10, C11, O5
 with sigma of 0.1
4. Rigid bond restraints
 C15, O2, O2W, O1, O1W, C1, C2, C7, C4AA, C6, C4, C5, C8, C9, O3, O4, C10, C14,
  C11, O5, C13, O4W, O3W, C12, C16, Zn1, Zn2, Zn3, Zn4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C15 \\sim O2 \\sim O2W \\sim O1 \\sim O1W \\sim C1 \\sim C2 \\sim C7 \\sim C4AA
\\sim C6 \\sim C4 \\sim C5 \\sim C8 \\sim C9 \\sim O3 \\sim O4 \\sim C10 \\sim
C14 \\sim C11 \\sim O5 \\sim C13 \\sim O4W \\sim O3W \\sim C12 \\sim C16 \\sim
Zn1 \\sim Zn2 \\sim Zn3 \\sim Zn4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
6. Others
 Fixed Sof: C10(0.5)
7.a Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4AA(H4AA), C5(H5), C14(H14)
7.c Fitted hexagon refined as free rotating group:
 C7(C2,C4AA,C4,C5,C6), C13(C12,C11,C10,C9,C14)
7.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A)

CheckCIF Alert and Discussion:


THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550
                              Calculated sin(theta_max)/wavelength = 0.5401

Discussion: A full set of data was collected, however the very high angle data was dominated by noise because of the weak diffraction and so was omitted.

PLAT027_ALERT_3_A _diffrn_reflns_theta_full value (too) Low ...... 26.00 Degree

Discussion: A full set of data was collected, however the very high angle data was dominated by noise because of the weak diffraction and so was omitted.

Alert B

PLAT026_ALERT_3_B Ratio Observed / Unique Reflections (too) Low .. 38% Check

Discussion: This alert may be caused by highly disordered solvent and the weak diffraction at high angles.

PLAT215_ALERT_3_B Disordered C10 has ADP max/min Ratio ..... 4.1 Note
PLAT242_ALERT_2_B Low ??MainMol?? Ueq as Compared to Neighbors of Zn1 Check
PLAT242_ALERT_2_B Low ??MainMol?? Ueq as Compared to Neighbors of Zn3 Check

Discussion: These alert are generated owing to a large amount of highly disordered solvent and weak diffraction at high angles.

PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.01875 Ang.

Discussion: The low bond precision is probably due to the highly disordered solvent and weak diffraction at high angles.

PLAT420_ALERT_2_B D-H Without Acceptor O5 --H5A . Please Check

Discussion: The O5 is hydroxyl group of the ligand. Due to the highly disordered solvent, we cannot model all the solvents. Thus, the acceptor cannot be found.

;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.88614(11) 0.1240(14) Uani 1 4 d S TU P . .
Zn2 Zn 0.500000 0.500000 0.78958(11) 0.1335(14) Uani 1 4 d S TU P . .
Zn4 Zn 0.65473(6) 0.34527(6) 0.65473(6) 0.1410(14) Uani 1 3 d S TU P . .
Zn3 Zn 0.72397(6) 0.27603(6) 0.72397(6) 0.1568(15) Uani 1 3 d S TU P . .
O2 O 0.5479(4) 0.4570(4) 0.8762(3) 0.143(3) Uani 1 1 d . U . . .
O2W O 0.500000 0.500000 0.9498(6) 0.238(10) Uani 1 4 d S TU P . .
O1 O 0.5413(4) 0.4494(4) 0.8029(4) 0.156(4) Uani 1 1 d . U . . .
C1 C 0.5625(7) 0.4433(7) 0.8392(7) 0.145(5) Uani 1 1 d . U . . .
O3 O 0.6397(5) 0.3666(4) 0.7132(4) 0.152(3) Uani 1 1 d . U . . .
O1W O 0.500000 0.500000 0.7211(6) 0.172(7) Uani 1 4 d S TU P . .
C7 C 0.6120(4) 0.3951(4) 0.7939(3) 0.150(5) Uani 1 1 d . U . . .
H7 H 0.595175 0.402031 0.768476 0.180 Uiso 1 1 calc R . . . .
C2 C 0.5983(3) 0.4096(4) 0.8350(4) 0.129(4) Uani 1 1 d G U . . .
C4AA C 0.6230(4) 0.3994(4) 0.8722(3) 0.168(7) Uani 1 1 d G U . . .
H4AA H 0.613630 0.409261 0.900326 0.201 Uiso 1 1 calc R . . . .
C4 C 0.6612(4) 0.3747(4) 0.8682(3) 0.173(6) Uani 1 1 d G U . . .
C5 C 0.6749(3) 0.3602(4) 0.8270(4) 0.154(6) Uani 1 1 d G U . . .
H5 H 0.701068 0.343302 0.824290 0.184 Uiso 1 1 calc R . . . .
C6 C 0.6503(4) 0.3704(4) 0.7899(3) 0.168(7) Uani 1 1 d G U . . .
O4 O 0.7020(4) 0.3387(4) 0.7445(4) 0.170(4) Uani 1 1 d . U . . .
C8 C 0.6664(7) 0.3565(7) 0.7441(8) 0.164(7) Uani 1 1 d . U . . .
O4W O 0.6174(4) 0.3826(4) 0.6174(4) 0.212(7) Uani 1 3 d S TU P . .
C13 C 0.7561(4) 0.3513(6) 0.9425(5) 0.343(12) Uani 1 1 d D U . . .
C12 C 0.7376(5) 0.3339(5) 0.9805(4) 0.347(12) Uani 1 1 d DG U . . .
C11 C 0.6923(5) 0.3280(5) 0.9832(4) 0.255(9) Uani 1 1 d DG U . . .
C10 C 0.6656(4) 0.3395(5) 0.9480(5) 0.193(9) Uani 0.5 1 d DG U . . .
C9 C 0.6841(5) 0.3569(5) 0.9100(4) 0.203(7) Uani 1 1 d DG U . . .
C14 C 0.7294(5) 0.3628(5) 0.9072(4) 0.275(11) Uani 1 1 d DG U . . .
H14 H 0.742010 0.374686 0.881229 0.330 Uiso 1 1 calc R . . . .
O5 O 0.6224(4) 0.3332(4) 0.9476(4) 0.196(5) Uani 1 1 d D U . . .
H5A H 0.614895 0.322326 0.923324 0.295 Uiso 1 1 calc GR . . . .
C15 C 0.8050(6) 0.3593(9) 0.9360(9) 0.44(2) Uani 1 1 d D U . . .
H15A H 0.810058 0.371665 0.906713 0.662 Uiso 1 1 calc R . . . .
H15B H 0.815529 0.379899 0.958423 0.662 Uiso 1 1 calc R . . . .
H15C H 0.820869 0.331343 0.938789 0.662 Uiso 1 1 calc R . . . .
C16 C 0.7673(7) 0.3215(9) 1.0189(6) 0.40(2) Uani 1 1 d D U . . .
H16A H 0.749424 0.309815 1.043038 0.604 Uiso 1 1 calc R . . . .
H16B H 0.788476 0.299144 1.009383 0.604 Uiso 1 1 calc R . . . .
H16C H 0.783203 0.347694 1.029047 0.604 Uiso 1 1 calc R . . . .
O3W O 0.7875(4) 0.2988(7) 0.7515(5) 0.264(7) Uani 1 1 d . U . . .


_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 Zn2 2.935(5) . ?
Zn1 O2 1.978(10) 16_655 ?
Zn1 O2 1.978(10) . ?
Zn1 O2 1.978(10) 15_565 ?
Zn1 O2 1.978(10) 2_665 ?
Zn1 O2W 1.94(2) . ?
Zn2 O1 2.026(10) 2_665 ?
Zn2 O1 2.026(10) . ?
Zn2 O1 2.026(10) 15_565 ?
Zn2 O1 2.026(10) 16_655 ?
Zn2 O1W 2.081(17) . ?
Zn4 O3 1.947(10) 6_566 ?
Zn4 O3 1.947(10) . ?
Zn4 O3 1.947(10) 12_665 ?
Zn4 O4W 1.964(19) . ?
Zn3 O4 2.113(12) 6_566 ?
Zn3 O4 2.113(12) . ?
Zn3 O4 2.113(13) 12_665 ?
Zn3 O3W 2.217(14) . ?
Zn3 O3W 2.217(14) 12_665 ?
Zn3 O3W 2.217(14) 6_566 ?
O2 C1 1.280(18) . ?
O1 C1 1.292(18) . ?
C1 C2 1.502(18) . ?
O3 C8 1.28(2) . ?
C7 H7 0.9500 . ?
C7 C2 1.3900 . ?
C7 C6 1.3900 . ?
C2 C4AA 1.3900 . ?
C4AA H4AA 0.9500 . ?
C4AA C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C9 1.545(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 C8 1.53(2) . ?
O4 C8 1.208(19) . ?
C13 C12 1.3900 . ?
C13 C14 1.3900 . ?
C13 C15 1.518(14) . ?
C12 C11 1.3900 . ?
C12 C16 1.524(14) . ?
C11 C11 1.34(2) 14_667 ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C10 O5 1.326(13) . ?
C9 C14 1.3900 . ?
C14 H14 0.9500 . ?
O5 H5A 0.8400 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
O2 Zn1 Zn2 81.2(3) 15_565 . ?
O2 Zn1 Zn2 81.2(3) . . ?
O2 Zn1 Zn2 81.2(3) 2_665 . ?
O2 Zn1 Zn2 81.2(3) 16_655 . ?
O2 Zn1 O2 88.67(10) . 16_655 ?
O2 Zn1 O2 88.67(10) . 15_565 ?
O2 Zn1 O2 162.5(6) 15_565 16_655 ?
O2 Zn1 O2 162.5(6) . 2_665 ?
O2 Zn1 O2 88.67(10) 16_655 2_665 ?
O2 Zn1 O2 88.67(10) 15_565 2_665 ?
O2W Zn1 Zn2 180.0 . . ?
O2W Zn1 O2 98.8(3) . 2_665 ?
O2W Zn1 O2 98.8(3) . 15_565 ?
O2W Zn1 O2 98.8(3) . . ?
O2W Zn1 O2 98.8(3) . 16_655 ?
O1 Zn2 Zn1 78.5(3) 16_655 . ?
O1 Zn2 Zn1 78.5(3) . . ?
O1 Zn2 Zn1 78.5(3) 2_665 . ?
O1 Zn2 Zn1 78.5(3) 15_565 . ?
O1 Zn2 O1 87.72(13) 15_565 . ?
O1 Zn2 O1 87.73(13) 16_655 2_665 ?
O1 Zn2 O1 157.0(6) 16_655 15_565 ?
O1 Zn2 O1 157.0(6) 2_665 . ?
O1 Zn2 O1 87.73(13) 15_565 2_665 ?
O1 Zn2 O1 87.73(13) 16_655 . ?
O1 Zn2 O1W 101.5(3) 15_565 . ?
O1 Zn2 O1W 101.5(3) . . ?
O1 Zn2 O1W 101.5(3) 16_655 . ?
O1 Zn2 O1W 101.5(3) 2_665 . ?
O1W Zn2 Zn1 180.0 . . ?
O3 Zn4 O3 116.1(2) . 6_566 ?
O3 Zn4 O3 116.1(2) . 12_665 ?
O3 Zn4 O3 116.1(2) 12_665 6_566 ?
O3 Zn4 O4W 101.5(3) 6_566 . ?
O3 Zn4 O4W 101.5(3) . . ?
O3 Zn4 O4W 101.5(3) 12_665 . ?
O4 Zn3 O4 94.2(5) . 6_566 ?
O4 Zn3 O4 94.2(5) 12_665 6_566 ?
O4 Zn3 O4 94.2(5) . 12_665 ?
O4 Zn3 O3W 83.3(6) . . ?
O4 Zn3 O3W 89.2(5) 12_665 6_566 ?
O4 Zn3 O3W 83.3(6) 12_665 12_665 ?
O4 Zn3 O3W 176.0(5) 12_665 . ?
O4 Zn3 O3W 83.3(6) 6_566 6_566 ?
O4 Zn3 O3W 89.2(6) 6_566 . ?
O4 Zn3 O3W 176.0(5) 6_566 12_665 ?
O4 Zn3 O3W 176.0(5) . 6_566 ?
O4 Zn3 O3W 89.2(5) . 12_665 ?
O3W Zn3 O3W 93.4(7) . 12_665 ?
O3W Zn3 O3W 93.4(7) . 6_566 ?
O3W Zn3 O3W 93.4(7) 6_566 12_665 ?
C1 O2 Zn1 127.2(11) . . ?
C1 O1 Zn2 126.1(11) . . ?
O2 C1 O1 122.2(17) . . ?
O2 C1 C2 123.3(16) . . ?
O1 C1 C2 112.8(16) . . ?
C8 O3 Zn4 116.2(12) . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C2 C1 120.6(11) . . ?
C7 C2 C4AA 120.0 . . ?
C4AA C2 C1 118.3(11) . . ?
C2 C4AA H4AA 120.0 . . ?
C2 C4AA C4 120.0 . . ?
C4 C4AA H4AA 120.0 . . ?
C4AA C4 C9 119.5(10) . . ?
C5 C4 C4AA 120.0 . . ?
C5 C4 C9 119.7(9) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C8 119.7(12) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C8 120.2(12) . . ?
C8 O4 Zn3 133.1(14) . . ?
O3 C8 C6 113.3(17) . . ?
O4 C8 O3 133(2) . . ?
O4 C8 C6 114(2) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C15 124.4(11) . . ?
C14 C13 C15 115.6(11) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C16 119.4(11) . . ?
C11 C12 C16 120.6(11) . . ?
C11 C11 C12 124.0(15) 14_667 . ?
C11 C11 C10 115.7(17) 14_667 . ?
C10 C11 C12 120.0 . . ?
C9 C10 C11 120.0 . . ?
O5 C10 C11 123.3(10) . . ?
O5 C10 C9 116.7(10) . . ?
C10 C9 C4 129.4(11) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C4 110.5(11) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 C13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C10 O5 H5A 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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 O2 C1 O1 -14(4) . . . . ?
Zn1 O2 C1 C2 -178.3(12) . . . . ?
Zn2 O1 C1 O2 29(3) . . . . ?
Zn2 O1 C1 C2 -166.0(12) . . . . ?
Zn4 O3 C8 C6 -174.3(10) . . . . ?
Zn4 O3 C8 O4 7(4) . . . . ?
Zn3 O4 C8 O3 -60(4) . . . . ?
Zn3 O4 C8 C6 120.8(16) . . . . ?
O2 C1 C2 C7 178.3(19) . . . . ?
O2 C1 C2 C4AA -14(3) . . . . ?
O1 C1 C2 C7 13(2) . . . . ?
O1 C1 C2 C4AA -178.8(15) . . . . ?
C1 C2 C4AA C4 -168.2(15) . . . . ?
C7 C2 C4AA C4 0.0 . . . . ?
C7 C6 C8 O3 -6(2) . . . . ?
C7 C6 C8 O4 173.6(15) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C2 C7 C6 C8 -176.9(14) . . . . ?
C2 C4AA C4 C5 0.0 . . . . ?
C2 C4AA C4 C9 -169.8(13) . . . . ?
C4AA C4 C5 C6 0.0 . . . . ?
C4AA C4 C9 C10 39.5(15) . . . . ?
C4AA C4 C9 C14 -136.6(9) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C8 176.9(14) . . . . ?
C4 C9 C14 C13 176.5(11) . . . . ?
C5 C4 C9 C10 -130.3(11) . . . . ?
C5 C4 C9 C14 53.6(11) . . . . ?
C5 C6 C8 O3 177.5(14) . . . . ?
C5 C6 C8 O4 -3(2) . . . . ?
C6 C7 C2 C1 168.0(15) . . . . ?
C6 C7 C2 C4AA 0.0 . . . . ?
C13 C12 C11 C11 173.5(19) . . . 14_667 ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C10 O5 177.2(15) . . . . ?
C11 C11 C10 C9 -174.0(16) 14_667 . . . ?
C11 C11 C10 O5 3.2(17) 14_667 . . . ?
C11 C10 C9 C4 -175.7(14) . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C9 C4 C5 C6 169.8(13) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C13 C12 C16 -179.8(5) . . . . ?
O5 C10 C9 C4 6.9(16) . . . . ?
O5 C10 C9 C14 -177.4(14) . . . . ?
C15 C13 C12 C11 179.7(13) . . . . ?
C15 C13 C12 C16 -0.1(15) . . . . ?
C15 C13 C14 C9 -179.8(12) . . . . ?
C16 C12 C11 C11 -7(2) . . . 14_667 ?
C16 C12 C11 C10 179.8(5) . . . . ?

_smtbx_masks_special_details     ?
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 -0.162 -0.656 -0.459 20880.2 4492.6 2nitrates14DMF14H2O


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1936846'
loop_
_audit_author_name
_audit_author_address
'Hong Jiang'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C576 H456 O148 Zn28)'
_chemical_formula_sum            'C144 H114 O37 Zn7'
_chemical_formula_weight         2893.94
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           207
_space_group_name_H-M_alt        'P 4 3 2'
_space_group_name_Hall           'P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'

_cell_length_a                   30.3776(7)
_cell_length_b                   30.3776(7)
_cell_length_c                   30.3776(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28032.4(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      38.65
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             5936
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         51.006
_diffrn_reflns_theta_min         1.454
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                2047
_reflns_number_total             5003
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5003
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      0.883
_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)+(0.1529P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C23-C21
 1.52 with sigma of 0.02
 C16-C23
 2.53 with sigma of 0.02
 C23-C20
 2.53 with sigma of 0.02
 C15-C10
 1.52 with sigma of 0.02
 C11-C15
 2.53 with sigma of 0.02
 C15-C9
 2.53 with sigma of 0.02
 C24-C19
 1.52 with sigma of 0.02
 C24-C20
 2.53 with sigma of 0.02
 C24-C18
 2.53 with sigma of 0.02
 C22-C17
 1.52 with sigma of 0.02
 C18-C22
 2.53 with sigma of 0.02
 C22-C16
 2.53 with sigma of 0.02
 O5-C12
 1.36 with sigma of 0.02
 O5-C13
 2.4 with sigma of 0.02
 O5-C11
 2.4 with sigma of 0.02
3. Restrained planarity
 C23, C21, C16, C17, C22, C18, C19, C24, C20
 with sigma of 0.1
4. Rigid bond restraints
 O4, O1, O1W, O2, O2W, C1, C2, C3, C7, C4, C6, C5, C8, C9, O3, C10, C14, C11,
 C15, C13, O3W, O4W, C12, C16, O5, C17, C21, C18, C22, C20, C23, C19, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C20 \\sim O1 \\sim O1W \\sim O2 \\sim O2W \\sim C1 \\sim C2 \\sim C3 \\sim C7
\\sim C4 \\sim C6 \\sim C5 \\sim C8 \\sim C9 \\sim O3 \\sim O4 \\sim C10 \\sim
C14 \\sim C11 \\sim C15 \\sim C13 \\sim O3W \\sim O4W \\sim C12 \\sim C16 \\sim
O5 \\sim C17 \\sim C21 \\sim C18 \\sim C22 \\sim C23 \\sim C19 \\sim C24:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
6.a Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C7(H7), C14(H14), C18(H18), C20(H20)
6.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C9(C10,C11,C12,C13,C14), C16(C17,C18,C19,C20,C21)
6.d Tetrahedral OH refined with riding coordinates:
 O5(H5)
6.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C)


CheckCIF Alert and Discussion:

Alert A

THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550
                              Calculated sin(theta_max)/wavelength = 0.5041

Discussion: A full set of data was collected, however the very high angle data was dominated by noise because of the weak diffraction and so was omitted.

PLAT027_ALERT_3_A  _diffrn_reflns_theta_full value (too) Low ...... 26.00 Degree

Discussion: A full set of data was collected, however the very high angle data was dominated by noise because of the weak diffraction and so was omitted.

Alert B

PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0187 Ang.

Discussion: The low bond precision is probably due to the highly disordered solvent and weak diffraction at high angles.

PLAT420_ALERT_2_B D-H Without Acceptor O5 --H5 . Please Check

Discussion: The O5 is hydroxyl group of the ligand. Due to the highly disordered solvent, we cannot model all the solvents. Thus, the acceptor cannot be found.

;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.11748(10) -0.500000 -0.500000 0.0998(11) Uani 1 4 d S T P . .
Zn2 Zn -0.21446(10) -0.500000 -0.500000 0.1017(11) Uani 1 4 d S T P . .
Zn3 Zn -0.34608(6) -0.34608(6) -0.65392(6) 0.1314(12) Uani 1 3 d S T P . .
Zn4 Zn -0.27677(6) -0.27677(6) -0.72323(6) 0.1203(12) Uani 1 3 d S T P . .
O1 O -0.1298(3) -0.4475(3) -0.5386(3) 0.114(3) Uani 1 1 d . U . . .
O2 O -0.2007(3) -0.4540(4) -0.5456(4) 0.135(3) Uani 1 1 d . U . . .
O2W O -0.2797(5) -0.500000 -0.500000 0.157(7) Uani 1 4 d S TU P . .
O1W O -0.0533(6) -0.500000 -0.500000 0.170(8) Uani 1 4 d S TU P . .
O3 O -0.2876(4) -0.3549(4) -0.6367(4) 0.130(3) Uani 1 1 d . U . . .
O3W O -0.3858(3) -0.3858(3) -0.6142(3) 0.144(5) Uani 1 3 d S TU P . .
O4W O -0.2384(3) -0.2384(3) -0.7616(3) 0.186(7) Uani 1 3 d S TU P . .
O4 O -0.2526(4) -0.2962(4) -0.6655(4) 0.142(4) Uani 1 1 d . U . . .
O5 O 0.0135(3) -0.2357(4) -0.6797(6) 0.246(9) Uani 1 1 d D U . . .
H5 H 0.012393 -0.232632 -0.707147 0.370 Uiso 1 1 calc R . . . .
C1 C -0.1659(7) -0.4360(6) -0.5529(6) 0.112(5) Uani 1 1 d . U . . .
C2 C -0.1662(4) -0.3967(3) -0.5848(3) 0.104(4) Uani 1 1 d . U . . .
C3 C -0.2070(3) -0.3818(3) -0.5992(3) 0.120(5) Uani 1 1 d G U . . .
H3 H -0.233103 -0.396679 -0.590398 0.143 Uiso 1 1 calc R . . . .
C4 C -0.2097(3) -0.3453(4) -0.6266(3) 0.132(5) Uani 1 1 d G U . . .
C5 C -0.1715(4) -0.3236(3) -0.6396(3) 0.124(5) Uani 1 1 d G U . . .
H5A H -0.173332 -0.298617 -0.658312 0.149 Uiso 1 1 calc R . . . .
C6 C -0.1307(3) -0.3384(3) -0.6251(3) 0.128(5) Uani 1 1 d G U . . .
C7 C -0.1281(3) -0.3750(4) -0.5977(3) 0.115(5) Uani 1 1 d G U . . .
H7 H -0.100206 -0.385145 -0.587840 0.138 Uiso 1 1 calc R . . . .
C8 C -0.2534(7) -0.3313(7) -0.6438(6) 0.132(6) Uani 1 1 d . U . . .
C9 C -0.0911(3) -0.3127(4) -0.6404(4) 0.150(6) Uani 1 1 d D U . . .
C10 C -0.0542(4) -0.3319(3) -0.6596(4) 0.153(5) Uani 1 1 d DG U . . .
C11 C -0.0190(3) -0.3059(4) -0.6725(4) 0.153(6) Uani 1 1 d DG U . . .
C12 C -0.0205(3) -0.2606(4) -0.6663(5) 0.188(7) Uani 1 1 d DG U . . .
C13 C -0.0573(4) -0.2413(3) -0.6471(5) 0.192(7) Uani 1 1 d DG U . . .
C14 C -0.0926(3) -0.2674(4) -0.6342(4) 0.158(6) Uani 1 1 d G U . . .
H14 H -0.117786 -0.254304 -0.621056 0.190 Uiso 1 1 calc R . . . .
C15 C -0.0519(5) -0.3810(4) -0.6674(5) 0.146(6) Uani 1 1 d D U . . .
H15A H -0.049944 -0.396338 -0.639089 0.220 Uiso 1 1 calc GR . . . .
H15B H -0.025879 -0.387864 -0.685180 0.220 Uiso 1 1 calc GR . . . .
H15C H -0.078440 -0.390688 -0.683036 0.220 Uiso 1 1 calc GR . . . .
C16 C -0.0579(5) -0.1955(4) -0.6391(6) 0.249(9) Uani 1 1 d D U . . .
C17 C -0.0398(5) -0.1755(5) -0.6021(6) 0.272(10) Uani 1 1 d DG U . . .
C18 C -0.0459(6) -0.1307(5) -0.5950(6) 0.343(12) Uani 1 1 d DG U . . .
H18 H -0.033526 -0.117049 -0.569775 0.411 Uiso 1 1 calc R . . . .
C19 C -0.0702(7) -0.1060(4) -0.6248(7) 0.384(14) Uani 1 1 d DG U . . .
C20 C -0.0884(6) -0.1260(5) -0.6618(6) 0.374(14) Uani 1 1 d DG U . . .
H20 H -0.105002 -0.109039 -0.682148 0.448 Uiso 1 1 calc R . . . .
C21 C -0.0822(5) -0.1707(5) -0.6689(5) 0.289(11) Uani 1 1 d DG U . . .
C23 C -0.1033(8) -0.1916(8) -0.7093(8) 0.359(17) Uani 1 1 d D U . . .
H23A H -0.080456 -0.198230 -0.731101 0.538 Uiso 1 1 calc GR . . . .
H23B H -0.124695 -0.171097 -0.722044 0.538 Uiso 1 1 calc GR . . . .
H23C H -0.118265 -0.218859 -0.700765 0.538 Uiso 1 1 calc GR . . . .
C22 C -0.0131(7) -0.2002(7) -0.5682(8) 0.316(14) Uani 1 1 d D U . . .
H22A H -0.011018 -0.231230 -0.576690 0.474 Uiso 1 1 calc R . . . .
H22B H 0.016500 -0.187478 -0.566499 0.474 Uiso 1 1 calc R . . . .
H22C H -0.027497 -0.197826 -0.539435 0.474 Uiso 1 1 calc R . . . .
C24 C -0.0743(11) -0.0552(6) -0.6181(13) 0.52(2) Uani 1 1 d D U . . .
H24A H -0.059770 -0.046792 -0.590523 0.784 Uiso 1 1 calc R . . . .
H24B H -0.060293 -0.039867 -0.642745 0.784 Uiso 1 1 calc R . . . .
H24C H -0.105508 -0.046992 -0.616664 0.784 Uiso 1 1 calc R . . . .


_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 Zn2 2.946(4) . ?
Zn1 O1 2.016(10) 5_545 ?
Zn1 O1 2.016(10) . ?
Zn1 O1 2.016(10) 7_554 ?
Zn1 O1 2.016(10) 6_544 ?
Zn1 O1W 1.950(18) . ?
Zn2 O2 2.012(9) 7_554 ?
Zn2 O2 2.012(9) 6_544 ?
Zn2 O2 2.012(9) . ?
Zn2 O2 2.012(9) 5_545 ?
Zn2 O2W 1.981(15) . ?
Zn3 O3 1.872(10) 18_544 ?
Zn3 O3 1.872(10) 17_454 ?
Zn3 O3 1.872(10) . ?
Zn3 O3W 2.092(14) . ?
Zn4 O4W 2.019(17) . ?
Zn4 O4 1.990(11) . ?
Zn4 O4 1.990(11) 18_544 ?
Zn4 O4 1.990(11) 17_454 ?
O1 C1 1.229(17) . ?
O2 C1 1.213(17) . ?
O3 C8 1.281(19) . ?
O4 C8 1.255(18) . ?
O5 H5 0.8400 . ?
O5 C12 1.342(10) . ?
C1 C2 1.537(18) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C8 1.49(2) . ?
C5 H5A 0.9500 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C9 1.509(11) . ?
C7 H7 0.9500 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 C15 1.511(13) . ?
C11 C11 1.479(17) 22_544 ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C16 1.413(15) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.510(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.561(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 C23 1.522(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 Zn2 79.3(3) . . ?
O1 Zn1 Zn2 79.3(3) 5_545 . ?
O1 Zn1 Zn2 79.3(3) 7_554 . ?
O1 Zn1 Zn2 79.3(3) 6_544 . ?
O1 Zn1 O1 88.03(11) . 5_545 ?
O1 Zn1 O1 88.03(11) 5_545 6_544 ?
O1 Zn1 O1 88.03(11) 7_554 6_544 ?
O1 Zn1 O1 158.6(6) 7_554 5_545 ?
O1 Zn1 O1 158.6(6) . 6_544 ?
O1 Zn1 O1 88.03(11) . 7_554 ?
O1W Zn1 Zn2 180.0 . . ?
O1W Zn1 O1 100.7(3) . 7_554 ?
O1W Zn1 O1 100.7(3) . 6_544 ?
O1W Zn1 O1 100.7(3) . . ?
O1W Zn1 O1 100.7(3) . 5_545 ?
O2 Zn2 Zn1 78.0(3) 5_545 . ?
O2 Zn2 Zn1 78.0(3) . . ?
O2 Zn2 Zn1 78.0(3) 6_544 . ?
O2 Zn2 Zn1 78.0(3) 7_554 . ?
O2 Zn2 O2 87.54(12) 7_554 6_544 ?
O2 Zn2 O2 156.1(6) . 6_544 ?
O2 Zn2 O2 156.1(6) 5_545 7_554 ?
O2 Zn2 O2 87.54(13) 5_545 6_544 ?
O2 Zn2 O2 87.54(13) . 7_554 ?
O2 Zn2 O2 87.54(13) . 5_545 ?
O2W Zn2 Zn1 180.0 . . ?
O2W Zn2 O2 102.0(3) . 6_544 ?
O2W Zn2 O2 102.0(3) . 5_545 ?
O2W Zn2 O2 102.0(3) . 7_554 ?
O2W Zn2 O2 102.0(3) . . ?
O3 Zn3 O3 111.2(3) 18_544 17_454 ?
O3 Zn3 O3 111.2(3) 18_544 . ?
O3 Zn3 O3 111.2(3) 17_454 . ?
O3 Zn3 O3W 107.7(3) 18_544 . ?
O3 Zn3 O3W 107.7(3) 17_454 . ?
O3 Zn3 O3W 107.7(3) . . ?
O4 Zn4 O4W 117.8(3) 17_454 . ?
O4 Zn4 O4W 117.8(3) . . ?
O4 Zn4 O4W 117.8(3) 18_544 . ?
O4 Zn4 O4 100.0(4) 18_544 17_454 ?
O4 Zn4 O4 100.0(4) 17_454 . ?
O4 Zn4 O4 100.0(4) 18_544 . ?
C1 O1 Zn1 126.5(11) . . ?
C1 O2 Zn2 128.3(12) . . ?
C8 O3 Zn3 130.0(12) . . ?
C8 O4 Zn4 135.1(12) . . ?
C12 O5 H5 109.5 . . ?
O1 C1 C2 116.7(16) . . ?
O2 C1 O1 126.0(17) . . ?
O2 C1 C2 117.2(16) . . ?
C3 C2 C1 117.3(11) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 122.7(11) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C8 119.3(12) . . ?
C5 C4 C8 120.6(12) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C9 116.5(9) . . ?
C7 C6 C9 123.5(9) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
O3 C8 C4 120.3(17) . . ?
O4 C8 O3 125.5(19) . . ?
O4 C8 C4 114.2(19) . . ?
C10 C9 C6 123.7(9) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C6 116.3(9) . . ?
C9 C10 C15 121.2(9) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C15 118.8(9) . . ?
C10 C11 C11 118.2(12) . 22_544 ?
C10 C11 C12 120.0 . . ?
C12 C11 C11 121.7(12) . 22_544 ?
O5 C12 C11 119.3(10) . . ?
O5 C12 C13 120.7(10) . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 119.8(11) . . ?
C14 C13 C16 120.2(11) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 124.4(13) . . ?
C17 C16 C21 120.0 . . ?
C21 C16 C13 115.3(13) . . ?
C16 C17 C22 123.1(12) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C22 116.9(12) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C24 119.4(13) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C24 120.5(13) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C23 121.6(12) . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C23 118.4(12) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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 1(3) . . . . ?
Zn1 O1 C1 C2 -175.3(7) . . . . ?
Zn2 O2 C1 O1 13(3) . . . . ?
Zn2 O2 C1 C2 -170.5(10) . . . . ?
Zn3 O3 C8 O4 -1(3) . . . . ?
Zn3 O3 C8 C4 -179.9(10) . . . . ?
Zn4 O4 C8 O3 -47(3) . . . . ?
Zn4 O4 C8 C4 132.2(14) . . . . ?
O1 C1 C2 C3 -176.6(13) . . . . ?
O1 C1 C2 C7 1(2) . . . . ?
O2 C1 C2 C3 7(2) . . . . ?
O2 C1 C2 C7 -176.1(14) . . . . ?
O3 Zn3 O3 C8 80.3(15) 18_544 . . . ?
O3 Zn3 O3 C8 -44.2(16) 17_454 . . . ?
O3W Zn3 O3 C8 -162.0(15) . . . . ?
O5 C12 C13 C14 178.8(14) . . . . ?
O5 C12 C13 C16 -4.0(16) . . . . ?
C1 C2 C3 C4 177.3(10) . . . . ?
C1 C2 C7 C6 -177.1(11) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C8 176.6(11) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C8 O3 -6(2) . . . . ?
C3 C4 C8 O4 175.0(11) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C9 -179.5(10) . . . . ?
C5 C4 C8 O3 170.5(13) . . . . ?
C5 C4 C8 O4 -8.4(19) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 C9 C10 -129.5(8) . . . . ?
C5 C6 C9 C14 50.9(10) . . . . ?
C6 C9 C10 C11 -179.6(12) . . . . ?
C6 C9 C10 C15 1.3(14) . . . . ?
C6 C9 C14 C13 179.7(11) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C6 C9 C10 51.0(12) . . . . ?
C7 C6 C9 C14 -128.6(8) . . . . ?
C8 C4 C5 C6 -176.6(12) . . . . ?
C9 C6 C7 C2 179.4(11) . . . . ?
C9 C10 C11 C11 -178.0(13) . . . 22_544 ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C12 O5 -178.8(14) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C11 C12 O5 -0.8(16) 22_544 . . . ?
C11 C11 C12 C13 178.0(14) 22_544 . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C16 177.2(15) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C13 C16 C17 -83.8(13) . . . . ?
C12 C13 C16 C21 102.5(11) . . . . ?
C13 C16 C17 C18 -173.5(15) . . . . ?
C13 C16 C17 C22 6.3(18) . . . . ?
C13 C16 C21 C20 174.1(14) . . . . ?
C13 C16 C21 C23 -4.9(14) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C9 C10 C15 -179.1(13) . . . . ?
C14 C13 C16 C17 93.4(13) . . . . ?
C14 C13 C16 C21 -80.3(13) . . . . ?
C15 C10 C11 C11 1.1(15) . . . 22_544 ?
C15 C10 C11 C12 179.1(13) . . . . ?
C16 C13 C14 C9 -177.2(15) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C16 C21 C23 -178.9(8) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C24 -176(2) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C19 C20 C21 C23 179.0(8) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C16 C17 C22 179.8(17) . . . . ?
C22 C17 C18 C19 -179.8(16) . . . . ?
C24 C19 C20 C21 176(2) . . . . ?

_smtbx_masks_special_details     ?
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 -0.707 -0.208 -0.226 17995.4 3129.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
